USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 300 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 THR OG1 : rot 76:sc= 0.622 USER MOD Set 1.2: A 35 ASN : amide:sc= 0.4 K(o=1,f=-2.8!) USER MOD Set 2.1: A 13 CYS SG : rot 176:sc= -0.316! USER MOD Set 2.2: A 15 ASN : amide:sc= 0.128 K(o=-15,f=-16) USER MOD Set 2.3: A 16 CYS SG : rot -121:sc= -7.38! USER MOD Set 2.4: A 34 CYS SG : rot -43:sc= -2.66! USER MOD Set 2.5: A 37 CYS SG : rot 164:sc= -5.01! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 42:sc= 0.413 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0235 USER MOD Single : A 27 ASN : amide:sc= -1.56! C(o=-1.6!,f=-12!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl -150:sc= -0.124 (180deg=-0.169) 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 -15.019 2.549 2.954 1.00 25.33 N ATOM 152 CA LEU A 11 -13.677 2.046 3.352 1.00 73.14 C ATOM 153 C LEU A 11 -12.739 3.185 3.830 1.00 61.15 C ATOM 154 O LEU A 11 -13.075 4.375 3.767 1.00 53.14 O ATOM 155 CB LEU A 11 -12.990 1.216 2.210 1.00 4.51 C ATOM 156 CG LEU A 11 -13.711 -0.099 1.767 1.00 53.43 C ATOM 157 CD1 LEU A 11 -12.980 -0.771 0.581 1.00 5.34 C ATOM 158 CD2 LEU A 11 -13.867 -1.081 2.948 1.00 4.04 C ATOM 0 HA LEU A 11 -13.849 1.378 4.196 1.00 73.14 H new ATOM 0 HB2 LEU A 11 -12.888 1.859 1.336 1.00 4.51 H new ATOM 0 HB3 LEU A 11 -11.982 0.958 2.536 1.00 4.51 H new ATOM 0 HG LEU A 11 -14.710 0.176 1.429 1.00 53.43 H new ATOM 0 HD11 LEU A 11 -13.507 -1.682 0.298 1.00 5.34 H new ATOM 0 HD12 LEU A 11 -12.957 -0.087 -0.267 1.00 5.34 H new ATOM 0 HD13 LEU A 11 -11.960 -1.018 0.875 1.00 5.34 H new ATOM 0 HD21 LEU A 11 -14.372 -1.984 2.606 1.00 4.04 H new ATOM 0 HD22 LEU A 11 -12.883 -1.341 3.338 1.00 4.04 H new ATOM 0 HD23 LEU A 11 -14.457 -0.612 3.736 1.00 4.04 H new ATOM 170 N SER A 12 -11.561 2.785 4.332 1.00 12.25 N ATOM 171 CA SER A 12 -10.487 3.693 4.759 1.00 75.14 C ATOM 172 C SER A 12 -9.140 3.012 4.470 1.00 32.41 C ATOM 173 O SER A 12 -9.068 1.779 4.454 1.00 12.11 O ATOM 174 CB SER A 12 -10.611 4.022 6.270 1.00 24.51 C ATOM 175 OG SER A 12 -11.858 4.640 6.585 1.00 20.11 O ATOM 0 H SER A 12 -11.324 1.801 4.455 1.00 12.25 H new ATOM 0 HA SER A 12 -10.560 4.632 4.211 1.00 75.14 H new ATOM 0 HB2 SER A 12 -10.505 3.105 6.850 1.00 24.51 H new ATOM 0 HB3 SER A 12 -9.795 4.682 6.565 1.00 24.51 H new ATOM 0 HG SER A 12 -11.896 4.829 7.546 1.00 20.11 H new ATOM 181 N CYS A 13 -8.092 3.820 4.200 1.00 43.10 N ATOM 182 CA CYS A 13 -6.717 3.322 4.017 1.00 35.10 C ATOM 183 C CYS A 13 -6.253 2.626 5.303 1.00 11.15 C ATOM 184 O CYS A 13 -6.109 3.274 6.340 1.00 21.42 O ATOM 185 CB CYS A 13 -5.771 4.491 3.643 1.00 11.14 C ATOM 186 SG CYS A 13 -4.035 4.010 3.350 1.00 11.22 S ATOM 0 H CYS A 13 -8.178 4.832 4.104 1.00 43.10 H new ATOM 0 HA CYS A 13 -6.694 2.600 3.201 1.00 35.10 H new ATOM 0 HB2 CYS A 13 -6.155 4.977 2.746 1.00 11.14 H new ATOM 0 HB3 CYS A 13 -5.798 5.231 4.443 1.00 11.14 H new ATOM 0 HG CYS A 13 -3.359 5.047 2.952 1.00 11.22 H new ATOM 191 N ALA A 14 -6.045 1.306 5.204 1.00 42.43 N ATOM 192 CA ALA A 14 -5.635 0.431 6.327 1.00 22.34 C ATOM 193 C ALA A 14 -4.273 0.844 6.935 1.00 71.45 C ATOM 194 O ALA A 14 -3.944 0.458 8.066 1.00 70.11 O ATOM 195 CB ALA A 14 -5.597 -1.037 5.842 1.00 15.31 C ATOM 0 H ALA A 14 -6.158 0.800 4.326 1.00 42.43 H new ATOM 0 HA ALA A 14 -6.372 0.539 7.123 1.00 22.34 H new ATOM 0 HB1 ALA A 14 -5.296 -1.685 6.665 1.00 15.31 H new ATOM 0 HB2 ALA A 14 -6.587 -1.331 5.493 1.00 15.31 H new ATOM 0 HB3 ALA A 14 -4.881 -1.132 5.025 1.00 15.31 H new ATOM 201 N ASN A 15 -3.498 1.648 6.172 1.00 44.43 N ATOM 202 CA ASN A 15 -2.154 2.108 6.560 1.00 30.14 C ATOM 203 C ASN A 15 -2.211 3.530 7.160 1.00 54.15 C ATOM 204 O ASN A 15 -1.856 3.726 8.326 1.00 21.33 O ATOM 205 CB ASN A 15 -1.211 2.066 5.325 1.00 33.44 C ATOM 206 CG ASN A 15 0.215 2.562 5.624 1.00 41.13 C ATOM 207 OD1 ASN A 15 1.073 1.796 6.048 1.00 1.33 O ATOM 208 ND2 ASN A 15 0.475 3.844 5.389 1.00 13.45 N ATOM 0 H ASN A 15 -3.795 1.997 5.261 1.00 44.43 H new ATOM 0 HA ASN A 15 -1.761 1.441 7.328 1.00 30.14 H new ATOM 0 HB2 ASN A 15 -1.160 1.043 4.951 1.00 33.44 H new ATOM 0 HB3 ASN A 15 -1.640 2.675 4.530 1.00 33.44 H new ATOM 0 HD21 ASN A 15 1.409 4.215 5.561 1.00 13.45 H new ATOM 0 HD22 ASN A 15 -0.260 4.457 5.036 1.00 13.45 H new ATOM 215 N CYS A 16 -2.687 4.517 6.360 1.00 30.32 N ATOM 216 CA CYS A 16 -2.540 5.961 6.694 1.00 63.42 C ATOM 217 C CYS A 16 -3.885 6.637 7.061 1.00 54.32 C ATOM 218 O CYS A 16 -3.909 7.841 7.326 1.00 1.32 O ATOM 219 CB CYS A 16 -1.856 6.701 5.518 1.00 71.45 C ATOM 220 SG CYS A 16 -2.799 6.677 3.968 1.00 63.23 S ATOM 0 H CYS A 16 -3.175 4.343 5.481 1.00 30.32 H new ATOM 0 HA CYS A 16 -1.914 6.027 7.584 1.00 63.42 H new ATOM 0 HB2 CYS A 16 -1.683 7.737 5.808 1.00 71.45 H new ATOM 0 HB3 CYS A 16 -0.878 6.252 5.341 1.00 71.45 H new ATOM 0 HG CYS A 16 -2.087 6.117 3.035 1.00 63.23 H new ATOM 225 N GLN A 17 -4.992 5.853 7.038 1.00 43.12 N ATOM 226 CA GLN A 17 -6.333 6.260 7.557 1.00 63.04 C ATOM 227 C GLN A 17 -7.011 7.399 6.744 1.00 33.21 C ATOM 228 O GLN A 17 -7.978 8.011 7.223 1.00 42.30 O ATOM 229 CB GLN A 17 -6.246 6.616 9.078 1.00 74.45 C ATOM 230 CG GLN A 17 -5.785 5.444 9.976 1.00 63.04 C ATOM 231 CD GLN A 17 -5.408 5.850 11.407 1.00 70.35 C ATOM 232 OE1 GLN A 17 -5.924 6.821 11.958 1.00 64.03 O ATOM 233 NE2 GLN A 17 -4.518 5.085 12.029 1.00 52.44 N ATOM 0 H GLN A 17 -4.984 4.908 6.655 1.00 43.12 H new ATOM 0 HA GLN A 17 -6.983 5.395 7.429 1.00 63.04 H new ATOM 0 HB2 GLN A 17 -5.557 7.450 9.206 1.00 74.45 H new ATOM 0 HB3 GLN A 17 -7.224 6.956 9.417 1.00 74.45 H new ATOM 0 HG2 GLN A 17 -6.582 4.701 10.020 1.00 63.04 H new ATOM 0 HG3 GLN A 17 -4.926 4.962 9.510 1.00 63.04 H new ATOM 0 HE21 GLN A 17 -4.107 4.286 11.547 1.00 52.44 H new ATOM 0 HE22 GLN A 17 -4.246 5.297 12.989 1.00 52.44 H new ATOM 242 N THR A 18 -6.529 7.670 5.512 1.00 5.30 N ATOM 243 CA THR A 18 -7.209 8.612 4.589 1.00 75.32 C ATOM 244 C THR A 18 -8.320 7.881 3.805 1.00 73.12 C ATOM 245 O THR A 18 -8.175 6.709 3.442 1.00 22.44 O ATOM 246 CB THR A 18 -6.220 9.304 3.587 1.00 14.32 C ATOM 247 OG1 THR A 18 -6.925 10.268 2.780 1.00 73.21 O ATOM 248 CG2 THR A 18 -5.510 8.307 2.655 1.00 35.33 C ATOM 0 H THR A 18 -5.678 7.255 5.133 1.00 5.30 H new ATOM 0 HA THR A 18 -7.644 9.398 5.207 1.00 75.32 H new ATOM 0 HB THR A 18 -5.459 9.790 4.197 1.00 14.32 H new ATOM 0 HG1 THR A 18 -6.299 10.695 2.159 1.00 73.21 H new ATOM 0 HG21 THR A 18 -4.840 8.848 1.986 1.00 35.33 H new ATOM 0 HG22 THR A 18 -4.934 7.599 3.251 1.00 35.33 H new ATOM 0 HG23 THR A 18 -6.252 7.767 2.067 1.00 35.33 H new ATOM 256 N THR A 19 -9.432 8.585 3.553 1.00 42.04 N ATOM 257 CA THR A 19 -10.583 8.040 2.815 1.00 30.24 C ATOM 258 C THR A 19 -10.678 8.655 1.404 1.00 44.20 C ATOM 259 O THR A 19 -11.370 8.123 0.526 1.00 64.54 O ATOM 260 CB THR A 19 -11.899 8.305 3.607 1.00 21.45 C ATOM 261 OG1 THR A 19 -12.038 9.716 3.854 1.00 13.41 O ATOM 262 CG2 THR A 19 -11.908 7.557 4.953 1.00 34.31 C ATOM 0 H THR A 19 -9.560 9.551 3.855 1.00 42.04 H new ATOM 0 HA THR A 19 -10.441 6.965 2.707 1.00 30.24 H new ATOM 0 HB THR A 19 -12.731 7.941 3.004 1.00 21.45 H new ATOM 0 HG1 THR A 19 -12.867 9.881 4.350 1.00 13.41 H new ATOM 0 HG21 THR A 19 -12.840 7.765 5.478 1.00 34.31 H new ATOM 0 HG22 THR A 19 -11.823 6.485 4.774 1.00 34.31 H new ATOM 0 HG23 THR A 19 -11.067 7.891 5.561 1.00 34.31 H new ATOM 270 N THR A 20 -9.969 9.783 1.199 1.00 41.11 N ATOM 271 CA THR A 20 -9.929 10.486 -0.086 1.00 13.23 C ATOM 272 C THR A 20 -8.750 9.961 -0.932 1.00 2.13 C ATOM 273 O THR A 20 -7.594 10.354 -0.721 1.00 54.33 O ATOM 274 CB THR A 20 -9.806 12.036 0.127 1.00 41.43 C ATOM 275 OG1 THR A 20 -8.678 12.333 0.971 1.00 33.03 O ATOM 276 CG2 THR A 20 -11.077 12.626 0.761 1.00 34.20 C ATOM 0 H THR A 20 -9.409 10.228 1.926 1.00 41.11 H new ATOM 0 HA THR A 20 -10.861 10.294 -0.617 1.00 13.23 H new ATOM 0 HB THR A 20 -9.668 12.489 -0.855 1.00 41.43 H new ATOM 0 HG1 THR A 20 -7.921 11.765 0.717 1.00 33.03 H new ATOM 0 HG21 THR A 20 -10.953 13.701 0.892 1.00 34.20 H new ATOM 0 HG22 THR A 20 -11.930 12.436 0.110 1.00 34.20 H new ATOM 0 HG23 THR A 20 -11.250 12.160 1.731 1.00 34.20 H new ATOM 284 N THR A 21 -9.045 9.021 -1.840 1.00 0.30 N ATOM 285 CA THR A 21 -8.067 8.494 -2.797 1.00 52.41 C ATOM 286 C THR A 21 -8.740 8.227 -4.154 1.00 33.35 C ATOM 287 O THR A 21 -9.976 8.130 -4.245 1.00 63.14 O ATOM 288 CB THR A 21 -7.381 7.187 -2.265 1.00 33.11 C ATOM 289 OG1 THR A 21 -6.296 6.808 -3.126 1.00 45.12 O ATOM 290 CG2 THR A 21 -8.363 6.011 -2.135 1.00 53.52 C ATOM 0 H THR A 21 -9.972 8.605 -1.930 1.00 0.30 H new ATOM 0 HA THR A 21 -7.290 9.248 -2.924 1.00 52.41 H new ATOM 0 HB THR A 21 -7.007 7.416 -1.267 1.00 33.11 H new ATOM 0 HG1 THR A 21 -5.530 7.398 -2.966 1.00 45.12 H new ATOM 0 HG21 THR A 21 -7.833 5.134 -1.763 1.00 53.52 H new ATOM 0 HG22 THR A 21 -9.159 6.277 -1.439 1.00 53.52 H new ATOM 0 HG23 THR A 21 -8.794 5.787 -3.111 1.00 53.52 H new ATOM 298 N THR A 22 -7.907 8.118 -5.200 1.00 24.30 N ATOM 299 CA THR A 22 -8.351 7.817 -6.564 1.00 70.14 C ATOM 300 C THR A 22 -8.598 6.309 -6.739 1.00 64.10 C ATOM 301 O THR A 22 -9.532 5.904 -7.441 1.00 4.30 O ATOM 302 CB THR A 22 -7.300 8.315 -7.612 1.00 61.20 C ATOM 303 OG1 THR A 22 -5.975 7.926 -7.197 1.00 61.54 O ATOM 304 CG2 THR A 22 -7.349 9.842 -7.813 1.00 30.31 C ATOM 0 H THR A 22 -6.897 8.238 -5.119 1.00 24.30 H new ATOM 0 HA THR A 22 -9.290 8.344 -6.734 1.00 70.14 H new ATOM 0 HB THR A 22 -7.549 7.850 -8.566 1.00 61.20 H new ATOM 0 HG1 THR A 22 -5.321 8.238 -7.856 1.00 61.54 H new ATOM 0 HG21 THR A 22 -6.601 10.136 -8.549 1.00 30.31 H new ATOM 0 HG22 THR A 22 -8.339 10.131 -8.166 1.00 30.31 H new ATOM 0 HG23 THR A 22 -7.142 10.340 -6.866 1.00 30.31 H new ATOM 312 N LEU A 23 -7.774 5.484 -6.070 1.00 2.23 N ATOM 313 CA LEU A 23 -7.806 4.025 -6.236 1.00 64.33 C ATOM 314 C LEU A 23 -7.553 3.320 -4.893 1.00 12.15 C ATOM 315 O LEU A 23 -6.544 3.589 -4.222 1.00 12.25 O ATOM 316 CB LEU A 23 -6.754 3.581 -7.295 1.00 1.12 C ATOM 317 CG LEU A 23 -6.712 2.053 -7.639 1.00 44.20 C ATOM 318 CD1 LEU A 23 -8.082 1.540 -8.142 1.00 61.11 C ATOM 319 CD2 LEU A 23 -5.593 1.743 -8.665 1.00 42.35 C ATOM 0 H LEU A 23 -7.073 5.809 -5.404 1.00 2.23 H new ATOM 0 HA LEU A 23 -8.797 3.738 -6.588 1.00 64.33 H new ATOM 0 HB2 LEU A 23 -6.942 4.133 -8.216 1.00 1.12 H new ATOM 0 HB3 LEU A 23 -5.767 3.879 -6.941 1.00 1.12 H new ATOM 0 HG LEU A 23 -6.483 1.520 -6.716 1.00 44.20 H new ATOM 0 HD11 LEU A 23 -8.011 0.476 -8.370 1.00 61.11 H new ATOM 0 HD12 LEU A 23 -8.835 1.696 -7.369 1.00 61.11 H new ATOM 0 HD13 LEU A 23 -8.367 2.085 -9.042 1.00 61.11 H new ATOM 0 HD21 LEU A 23 -5.587 0.676 -8.885 1.00 42.35 H new ATOM 0 HD22 LEU A 23 -5.776 2.302 -9.583 1.00 42.35 H new ATOM 0 HD23 LEU A 23 -4.628 2.033 -8.250 1.00 42.35 H new ATOM 331 N TRP A 24 -8.494 2.430 -4.517 1.00 11.11 N ATOM 332 CA TRP A 24 -8.343 1.521 -3.374 1.00 64.12 C ATOM 333 C TRP A 24 -7.547 0.287 -3.814 1.00 4.52 C ATOM 334 O TRP A 24 -8.113 -0.685 -4.334 1.00 44.21 O ATOM 335 CB TRP A 24 -9.728 1.108 -2.792 1.00 23.44 C ATOM 336 CG TRP A 24 -10.469 2.236 -2.103 1.00 14.25 C ATOM 337 CD1 TRP A 24 -11.662 2.804 -2.469 1.00 63.23 C ATOM 338 CD2 TRP A 24 -10.042 2.937 -0.926 1.00 71.31 C ATOM 339 NE1 TRP A 24 -12.004 3.794 -1.582 1.00 73.14 N ATOM 340 CE2 TRP A 24 -11.027 3.898 -0.630 1.00 14.54 C ATOM 341 CE3 TRP A 24 -8.920 2.843 -0.093 1.00 2.51 C ATOM 342 CZ2 TRP A 24 -10.927 4.755 0.463 1.00 72.44 C ATOM 343 CZ3 TRP A 24 -8.823 3.696 0.983 1.00 15.13 C ATOM 344 CH2 TRP A 24 -9.820 4.641 1.254 1.00 40.24 C ATOM 0 H TRP A 24 -9.384 2.325 -5.004 1.00 11.11 H new ATOM 0 HA TRP A 24 -7.802 2.038 -2.581 1.00 64.12 H new ATOM 0 HB2 TRP A 24 -10.349 0.719 -3.600 1.00 23.44 H new ATOM 0 HB3 TRP A 24 -9.584 0.294 -2.081 1.00 23.44 H new ATOM 0 HD1 TRP A 24 -12.247 2.515 -3.329 1.00 63.23 H new ATOM 0 HE1 TRP A 24 -12.851 4.361 -1.626 1.00 73.14 H new ATOM 0 HE3 TRP A 24 -8.146 2.116 -0.291 1.00 2.51 H new ATOM 0 HZ2 TRP A 24 -11.696 5.482 0.677 1.00 72.44 H new ATOM 0 HZ3 TRP A 24 -7.961 3.635 1.631 1.00 15.13 H new ATOM 0 HH2 TRP A 24 -9.711 5.294 2.107 1.00 40.24 H new ATOM 355 N ARG A 25 -6.220 0.377 -3.664 1.00 14.43 N ATOM 356 CA ARG A 25 -5.303 -0.742 -3.920 1.00 3.24 C ATOM 357 C ARG A 25 -5.332 -1.743 -2.760 1.00 12.45 C ATOM 358 O ARG A 25 -5.928 -1.489 -1.714 1.00 32.42 O ATOM 359 CB ARG A 25 -3.848 -0.238 -4.147 1.00 21.24 C ATOM 360 CG ARG A 25 -3.591 0.349 -5.546 1.00 34.13 C ATOM 361 CD ARG A 25 -2.106 0.695 -5.788 1.00 73.10 C ATOM 362 NE ARG A 25 -1.795 0.852 -7.224 1.00 55.23 N ATOM 363 CZ ARG A 25 -1.271 -0.107 -8.020 1.00 40.21 C ATOM 364 NH1 ARG A 25 -0.993 -1.325 -7.552 1.00 21.00 N ATOM 365 NH2 ARG A 25 -1.024 0.169 -9.291 1.00 1.31 N ATOM 0 H ARG A 25 -5.750 1.230 -3.361 1.00 14.43 H new ATOM 0 HA ARG A 25 -5.640 -1.242 -4.828 1.00 3.24 H new ATOM 0 HB2 ARG A 25 -3.619 0.522 -3.400 1.00 21.24 H new ATOM 0 HB3 ARG A 25 -3.159 -1.066 -3.981 1.00 21.24 H new ATOM 0 HG2 ARG A 25 -3.920 -0.366 -6.300 1.00 34.13 H new ATOM 0 HG3 ARG A 25 -4.194 1.248 -5.674 1.00 34.13 H new ATOM 0 HD2 ARG A 25 -1.859 1.617 -5.262 1.00 73.10 H new ATOM 0 HD3 ARG A 25 -1.479 -0.090 -5.366 1.00 73.10 H new ATOM 0 HE ARG A 25 -1.992 1.758 -7.649 1.00 55.23 H new ATOM 0 HH11 ARG A 25 -1.175 -1.549 -6.574 1.00 21.00 H new ATOM 0 HH12 ARG A 25 -0.598 -2.032 -8.172 1.00 21.00 H new ATOM 0 HH21 ARG A 25 -1.229 1.097 -9.660 1.00 1.31 H new ATOM 0 HH22 ARG A 25 -0.629 -0.547 -9.901 1.00 1.31 H new ATOM 379 N ARG A 26 -4.709 -2.905 -2.984 1.00 44.55 N ATOM 380 CA ARG A 26 -4.425 -3.891 -1.931 1.00 52.04 C ATOM 381 C ARG A 26 -2.911 -3.940 -1.739 1.00 41.52 C ATOM 382 O ARG A 26 -2.161 -3.933 -2.720 1.00 23.40 O ATOM 383 CB ARG A 26 -4.960 -5.317 -2.285 1.00 51.24 C ATOM 384 CG ARG A 26 -6.504 -5.485 -2.256 1.00 75.44 C ATOM 385 CD ARG A 26 -7.228 -4.735 -3.386 1.00 33.52 C ATOM 386 NE ARG A 26 -8.692 -4.869 -3.301 1.00 54.24 N ATOM 387 CZ ARG A 26 -9.573 -4.223 -4.083 1.00 72.41 C ATOM 388 NH1 ARG A 26 -9.161 -3.380 -5.030 1.00 51.23 N ATOM 389 NH2 ARG A 26 -10.862 -4.437 -3.920 1.00 43.15 N ATOM 0 H ARG A 26 -4.384 -3.192 -3.908 1.00 44.55 H new ATOM 0 HA ARG A 26 -4.935 -3.585 -1.018 1.00 52.04 H new ATOM 0 HB2 ARG A 26 -4.603 -5.582 -3.280 1.00 51.24 H new ATOM 0 HB3 ARG A 26 -4.522 -6.032 -1.589 1.00 51.24 H new ATOM 0 HG2 ARG A 26 -6.747 -6.546 -2.322 1.00 75.44 H new ATOM 0 HG3 ARG A 26 -6.881 -5.131 -1.297 1.00 75.44 H new ATOM 0 HD2 ARG A 26 -6.960 -3.679 -3.348 1.00 33.52 H new ATOM 0 HD3 ARG A 26 -6.886 -5.116 -4.348 1.00 33.52 H new ATOM 0 HE ARG A 26 -9.066 -5.501 -2.594 1.00 54.24 H new ATOM 0 HH11 ARG A 26 -8.164 -3.217 -5.169 1.00 51.23 H new ATOM 0 HH12 ARG A 26 -9.843 -2.898 -5.615 1.00 51.23 H new ATOM 0 HH21 ARG A 26 -11.184 -5.089 -3.205 1.00 43.15 H new ATOM 0 HH22 ARG A 26 -11.538 -3.951 -4.509 1.00 43.15 H new ATOM 403 N ASN A 27 -2.465 -3.966 -0.482 1.00 25.01 N ATOM 404 CA ASN A 27 -1.041 -4.163 -0.150 1.00 51.15 C ATOM 405 C ASN A 27 -0.664 -5.661 -0.293 1.00 43.04 C ATOM 406 O ASN A 27 -1.488 -6.475 -0.740 1.00 20.33 O ATOM 407 CB ASN A 27 -0.729 -3.588 1.274 1.00 52.52 C ATOM 408 CG ASN A 27 -1.547 -4.204 2.415 1.00 60.11 C ATOM 409 OD1 ASN A 27 -1.996 -5.337 2.342 1.00 4.31 O ATOM 410 ND2 ASN A 27 -1.735 -3.464 3.493 1.00 61.20 N ATOM 0 H ASN A 27 -3.069 -3.853 0.332 1.00 25.01 H new ATOM 0 HA ASN A 27 -0.419 -3.610 -0.854 1.00 51.15 H new ATOM 0 HB2 ASN A 27 0.330 -3.736 1.485 1.00 52.52 H new ATOM 0 HB3 ASN A 27 -0.904 -2.512 1.261 1.00 52.52 H new ATOM 0 HD21 ASN A 27 -2.263 -3.837 4.282 1.00 61.20 H new ATOM 0 HD22 ASN A 27 -1.352 -2.519 3.536 1.00 61.20 H new ATOM 417 N ALA A 28 0.565 -6.020 0.109 1.00 64.40 N ATOM 418 CA ALA A 28 1.098 -7.401 -0.009 1.00 15.24 C ATOM 419 C ALA A 28 0.398 -8.386 0.957 1.00 61.51 C ATOM 420 O ALA A 28 0.608 -9.598 0.873 1.00 64.43 O ATOM 421 CB ALA A 28 2.622 -7.402 0.215 1.00 63.41 C ATOM 0 H ALA A 28 1.225 -5.364 0.527 1.00 64.40 H new ATOM 0 HA ALA A 28 0.886 -7.749 -1.020 1.00 15.24 H new ATOM 0 HB1 ALA A 28 3.002 -8.420 0.126 1.00 63.41 H new ATOM 0 HB2 ALA A 28 3.100 -6.769 -0.533 1.00 63.41 H new ATOM 0 HB3 ALA A 28 2.844 -7.017 1.211 1.00 63.41 H new ATOM 427 N GLU A 29 -0.415 -7.839 1.877 1.00 75.54 N ATOM 428 CA GLU A 29 -1.247 -8.612 2.814 1.00 12.20 C ATOM 429 C GLU A 29 -2.675 -8.782 2.246 1.00 1.44 C ATOM 430 O GLU A 29 -3.388 -9.719 2.613 1.00 52.40 O ATOM 431 CB GLU A 29 -1.296 -7.872 4.170 1.00 52.23 C ATOM 432 CG GLU A 29 0.085 -7.458 4.720 1.00 63.25 C ATOM 433 CD GLU A 29 -0.016 -6.445 5.864 1.00 11.11 C ATOM 434 OE1 GLU A 29 -0.270 -5.252 5.584 1.00 2.53 O ATOM 435 OE2 GLU A 29 0.168 -6.825 7.045 1.00 23.33 O ATOM 0 H GLU A 29 -0.514 -6.830 1.992 1.00 75.54 H new ATOM 0 HA GLU A 29 -0.815 -9.603 2.954 1.00 12.20 H new ATOM 0 HB2 GLU A 29 -1.913 -6.980 4.061 1.00 52.23 H new ATOM 0 HB3 GLU A 29 -1.788 -8.512 4.902 1.00 52.23 H new ATOM 0 HG2 GLU A 29 0.613 -8.345 5.071 1.00 63.25 H new ATOM 0 HG3 GLU A 29 0.680 -7.031 3.913 1.00 63.25 H new ATOM 442 N GLY A 30 -3.071 -7.850 1.344 1.00 10.34 N ATOM 443 CA GLY A 30 -4.400 -7.848 0.707 1.00 20.33 C ATOM 444 C GLY A 30 -5.356 -6.804 1.287 1.00 33.33 C ATOM 445 O GLY A 30 -6.544 -6.795 0.954 1.00 32.43 O ATOM 0 H GLY A 30 -2.473 -7.081 1.042 1.00 10.34 H new ATOM 0 HA2 GLY A 30 -4.281 -7.666 -0.361 1.00 20.33 H new ATOM 0 HA3 GLY A 30 -4.847 -8.837 0.814 1.00 20.33 H new ATOM 449 N GLU A 31 -4.832 -5.922 2.150 1.00 50.01 N ATOM 450 CA GLU A 31 -5.626 -4.893 2.861 1.00 40.40 C ATOM 451 C GLU A 31 -5.900 -3.654 1.971 1.00 71.22 C ATOM 452 O GLU A 31 -5.009 -3.228 1.229 1.00 74.21 O ATOM 453 CB GLU A 31 -4.887 -4.482 4.159 1.00 42.03 C ATOM 454 CG GLU A 31 -4.642 -5.645 5.137 1.00 22.21 C ATOM 455 CD GLU A 31 -5.938 -6.266 5.698 1.00 0.41 C ATOM 456 OE1 GLU A 31 -6.491 -7.208 5.085 1.00 44.31 O ATOM 457 OE2 GLU A 31 -6.407 -5.820 6.768 1.00 10.51 O ATOM 0 H GLU A 31 -3.839 -5.897 2.380 1.00 50.01 H new ATOM 0 HA GLU A 31 -6.596 -5.322 3.112 1.00 40.40 H new ATOM 0 HB2 GLU A 31 -3.928 -4.037 3.893 1.00 42.03 H new ATOM 0 HB3 GLU A 31 -5.467 -3.711 4.666 1.00 42.03 H new ATOM 0 HG2 GLU A 31 -4.068 -6.420 4.629 1.00 22.21 H new ATOM 0 HG3 GLU A 31 -4.032 -5.288 5.967 1.00 22.21 H new ATOM 464 N PRO A 32 -7.147 -3.058 2.049 1.00 52.35 N ATOM 465 CA PRO A 32 -7.534 -1.869 1.250 1.00 32.42 C ATOM 466 C PRO A 32 -6.742 -0.607 1.668 1.00 74.12 C ATOM 467 O PRO A 32 -7.053 0.039 2.681 1.00 33.45 O ATOM 468 CB PRO A 32 -9.066 -1.700 1.515 1.00 51.41 C ATOM 469 CG PRO A 32 -9.501 -2.960 2.220 1.00 74.43 C ATOM 470 CD PRO A 32 -8.272 -3.496 2.925 1.00 64.40 C ATOM 0 HA PRO A 32 -7.310 -2.001 0.192 1.00 32.42 H new ATOM 0 HB2 PRO A 32 -9.262 -0.821 2.129 1.00 51.41 H new ATOM 0 HB3 PRO A 32 -9.612 -1.566 0.581 1.00 51.41 H new ATOM 0 HG2 PRO A 32 -10.299 -2.751 2.933 1.00 74.43 H new ATOM 0 HG3 PRO A 32 -9.891 -3.689 1.509 1.00 74.43 H new ATOM 0 HD2 PRO A 32 -8.178 -3.089 3.932 1.00 64.40 H new ATOM 0 HD3 PRO A 32 -8.306 -4.581 3.021 1.00 64.40 H new ATOM 478 N VAL A 33 -5.684 -0.312 0.909 1.00 63.31 N ATOM 479 CA VAL A 33 -4.835 0.864 1.105 1.00 11.45 C ATOM 480 C VAL A 33 -5.056 1.868 -0.039 1.00 32.41 C ATOM 481 O VAL A 33 -5.439 1.487 -1.146 1.00 34.23 O ATOM 482 CB VAL A 33 -3.311 0.459 1.193 1.00 35.23 C ATOM 483 CG1 VAL A 33 -3.024 -0.378 2.467 1.00 41.21 C ATOM 484 CG2 VAL A 33 -2.843 -0.291 -0.088 1.00 10.11 C ATOM 0 H VAL A 33 -5.388 -0.895 0.126 1.00 63.31 H new ATOM 0 HA VAL A 33 -5.112 1.332 2.050 1.00 11.45 H new ATOM 0 HB VAL A 33 -2.734 1.381 1.262 1.00 35.23 H new ATOM 0 HG11 VAL A 33 -1.967 -0.641 2.499 1.00 41.21 H new ATOM 0 HG12 VAL A 33 -3.279 0.206 3.351 1.00 41.21 H new ATOM 0 HG13 VAL A 33 -3.624 -1.288 2.447 1.00 41.21 H new ATOM 0 HG21 VAL A 33 -1.790 -0.554 0.009 1.00 10.11 H new ATOM 0 HG22 VAL A 33 -3.433 -1.199 -0.214 1.00 10.11 H new ATOM 0 HG23 VAL A 33 -2.978 0.353 -0.957 1.00 10.11 H new ATOM 494 N CYS A 34 -4.804 3.151 0.252 1.00 62.43 N ATOM 495 CA CYS A 34 -4.862 4.234 -0.748 1.00 35.21 C ATOM 496 C CYS A 34 -3.713 4.103 -1.774 1.00 1.42 C ATOM 497 O CYS A 34 -2.769 3.324 -1.555 1.00 74.42 O ATOM 498 CB CYS A 34 -4.771 5.597 -0.036 1.00 24.21 C ATOM 499 SG CYS A 34 -3.226 5.864 0.870 1.00 72.35 S ATOM 0 H CYS A 34 -4.554 3.471 1.187 1.00 62.43 H new ATOM 0 HA CYS A 34 -5.808 4.160 -1.284 1.00 35.21 H new ATOM 0 HB2 CYS A 34 -4.886 6.389 -0.776 1.00 24.21 H new ATOM 0 HB3 CYS A 34 -5.606 5.687 0.659 1.00 24.21 H new ATOM 0 HG CYS A 34 -2.914 4.784 1.523 1.00 72.35 H new ATOM 504 N ASN A 35 -3.794 4.896 -2.862 1.00 33.13 N ATOM 505 CA ASN A 35 -2.763 4.931 -3.921 1.00 51.11 C ATOM 506 C ASN A 35 -1.382 5.305 -3.332 1.00 40.42 C ATOM 507 O ASN A 35 -0.382 4.688 -3.677 1.00 63.32 O ATOM 508 CB ASN A 35 -3.178 5.895 -5.085 1.00 20.53 C ATOM 509 CG ASN A 35 -3.300 7.375 -4.692 1.00 12.45 C ATOM 510 OD1 ASN A 35 -3.597 7.719 -3.550 1.00 14.43 O ATOM 511 ND2 ASN A 35 -3.105 8.261 -5.652 1.00 73.43 N ATOM 0 H ASN A 35 -4.575 5.530 -3.032 1.00 33.13 H new ATOM 0 HA ASN A 35 -2.679 3.931 -4.346 1.00 51.11 H new ATOM 0 HB2 ASN A 35 -2.446 5.807 -5.887 1.00 20.53 H new ATOM 0 HB3 ASN A 35 -4.134 5.562 -5.488 1.00 20.53 H new ATOM 0 HD21 ASN A 35 -3.200 9.257 -5.454 1.00 73.43 H new ATOM 0 HD22 ASN A 35 -2.859 7.949 -6.592 1.00 73.43 H new ATOM 518 N ALA A 36 -1.352 6.268 -2.389 1.00 61.45 N ATOM 519 CA ALA A 36 -0.102 6.738 -1.743 1.00 21.23 C ATOM 520 C ALA A 36 0.647 5.596 -1.000 1.00 0.32 C ATOM 521 O ALA A 36 1.878 5.500 -1.078 1.00 15.24 O ATOM 522 CB ALA A 36 -0.419 7.896 -0.786 1.00 11.42 C ATOM 0 H ALA A 36 -2.189 6.743 -2.052 1.00 61.45 H new ATOM 0 HA ALA A 36 0.567 7.089 -2.529 1.00 21.23 H new ATOM 0 HB1 ALA A 36 0.501 8.239 -0.313 1.00 11.42 H new ATOM 0 HB2 ALA A 36 -0.868 8.717 -1.345 1.00 11.42 H new ATOM 0 HB3 ALA A 36 -1.115 7.555 -0.020 1.00 11.42 H new ATOM 528 N CYS A 37 -0.112 4.735 -0.298 1.00 62.40 N ATOM 529 CA CYS A 37 0.445 3.629 0.515 1.00 51.12 C ATOM 530 C CYS A 37 0.822 2.417 -0.370 1.00 53.32 C ATOM 531 O CYS A 37 1.855 1.769 -0.147 1.00 72.35 O ATOM 532 CB CYS A 37 -0.590 3.215 1.588 1.00 34.15 C ATOM 533 SG CYS A 37 -1.118 4.589 2.670 1.00 23.13 S ATOM 0 H CYS A 37 -1.131 4.783 -0.276 1.00 62.40 H new ATOM 0 HA CYS A 37 1.357 3.975 1.001 1.00 51.12 H new ATOM 0 HB2 CYS A 37 -1.466 2.798 1.092 1.00 34.15 H new ATOM 0 HB3 CYS A 37 -0.164 2.423 2.204 1.00 34.15 H new ATOM 0 HG CYS A 37 -2.210 4.256 3.293 1.00 23.13 H new ATOM 538 N GLY A 38 -0.027 2.137 -1.381 1.00 63.10 N ATOM 539 CA GLY A 38 0.166 0.992 -2.282 1.00 53.12 C ATOM 540 C GLY A 38 1.354 1.167 -3.222 1.00 35.22 C ATOM 541 O GLY A 38 2.073 0.208 -3.505 1.00 31.50 O ATOM 0 H GLY A 38 -0.855 2.694 -1.591 1.00 63.10 H new ATOM 0 HA2 GLY A 38 0.310 0.089 -1.688 1.00 53.12 H new ATOM 0 HA3 GLY A 38 -0.739 0.845 -2.872 1.00 53.12 H new ATOM 545 N LEU A 39 1.551 2.410 -3.696 1.00 23.23 N ATOM 546 CA LEU A 39 2.673 2.770 -4.586 1.00 21.42 C ATOM 547 C LEU A 39 3.999 2.852 -3.808 1.00 52.51 C ATOM 548 O LEU A 39 5.070 2.649 -4.386 1.00 70.11 O ATOM 549 CB LEU A 39 2.374 4.100 -5.321 1.00 23.14 C ATOM 550 CG LEU A 39 1.145 4.083 -6.295 1.00 3.52 C ATOM 551 CD1 LEU A 39 0.883 5.486 -6.890 1.00 5.22 C ATOM 552 CD2 LEU A 39 1.318 3.018 -7.407 1.00 43.14 C ATOM 0 H LEU A 39 0.938 3.194 -3.474 1.00 23.23 H new ATOM 0 HA LEU A 39 2.781 1.983 -5.332 1.00 21.42 H new ATOM 0 HB2 LEU A 39 2.210 4.877 -4.574 1.00 23.14 H new ATOM 0 HB3 LEU A 39 3.259 4.386 -5.889 1.00 23.14 H new ATOM 0 HG LEU A 39 0.267 3.804 -5.713 1.00 3.52 H new ATOM 0 HD11 LEU A 39 0.025 5.442 -7.561 1.00 5.22 H new ATOM 0 HD12 LEU A 39 0.678 6.190 -6.084 1.00 5.22 H new ATOM 0 HD13 LEU A 39 1.761 5.816 -7.445 1.00 5.22 H new ATOM 0 HD21 LEU A 39 0.448 3.033 -8.064 1.00 43.14 H new ATOM 0 HD22 LEU A 39 2.214 3.239 -7.986 1.00 43.14 H new ATOM 0 HD23 LEU A 39 1.413 2.031 -6.954 1.00 43.14 H new ATOM 564 N TYR A 40 3.916 3.137 -2.490 1.00 42.20 N ATOM 565 CA TYR A 40 5.105 3.166 -1.616 1.00 32.12 C ATOM 566 C TYR A 40 5.613 1.728 -1.385 1.00 55.41 C ATOM 567 O TYR A 40 6.824 1.491 -1.379 1.00 44.23 O ATOM 568 CB TYR A 40 4.803 3.864 -0.259 1.00 73.25 C ATOM 569 CG TYR A 40 6.064 4.297 0.510 1.00 74.13 C ATOM 570 CD1 TYR A 40 6.767 3.408 1.332 1.00 62.30 C ATOM 571 CD2 TYR A 40 6.554 5.602 0.412 1.00 53.21 C ATOM 572 CE1 TYR A 40 7.901 3.799 2.019 1.00 30.21 C ATOM 573 CE2 TYR A 40 7.691 5.995 1.102 1.00 61.22 C ATOM 574 CZ TYR A 40 8.357 5.089 1.901 1.00 55.22 C ATOM 575 OH TYR A 40 9.497 5.480 2.571 1.00 44.21 O ATOM 0 H TYR A 40 3.041 3.349 -2.011 1.00 42.20 H new ATOM 0 HA TYR A 40 5.881 3.748 -2.113 1.00 32.12 H new ATOM 0 HB2 TYR A 40 4.181 4.740 -0.442 1.00 73.25 H new ATOM 0 HB3 TYR A 40 4.222 3.186 0.366 1.00 73.25 H new ATOM 0 HD1 TYR A 40 6.415 2.392 1.432 1.00 62.30 H new ATOM 0 HD2 TYR A 40 6.038 6.317 -0.212 1.00 53.21 H new ATOM 0 HE1 TYR A 40 8.426 3.093 2.646 1.00 30.21 H new ATOM 0 HE2 TYR A 40 8.054 7.008 1.014 1.00 61.22 H new ATOM 0 HH TYR A 40 9.682 6.423 2.379 1.00 44.21 H new ATOM 585 N MET A 41 4.664 0.784 -1.202 1.00 23.55 N ATOM 586 CA MET A 41 4.976 -0.657 -1.078 1.00 64.53 C ATOM 587 C MET A 41 5.467 -1.235 -2.420 1.00 51.31 C ATOM 588 O MET A 41 6.309 -2.143 -2.449 1.00 23.43 O ATOM 589 CB MET A 41 3.742 -1.444 -0.547 1.00 45.13 C ATOM 590 CG MET A 41 3.910 -2.974 -0.541 1.00 74.40 C ATOM 591 SD MET A 41 2.601 -3.827 0.354 1.00 2.41 S ATOM 592 CE MET A 41 3.039 -3.508 2.065 1.00 43.41 C ATOM 0 H MET A 41 3.669 0.997 -1.137 1.00 23.55 H new ATOM 0 HA MET A 41 5.784 -0.767 -0.355 1.00 64.53 H new ATOM 0 HB2 MET A 41 3.525 -1.112 0.468 1.00 45.13 H new ATOM 0 HB3 MET A 41 2.875 -1.189 -1.157 1.00 45.13 H new ATOM 0 HG2 MET A 41 3.933 -3.335 -1.569 1.00 74.40 H new ATOM 0 HG3 MET A 41 4.871 -3.226 -0.093 1.00 74.40 H new ATOM 0 HE1 MET A 41 2.703 -4.337 2.687 1.00 43.41 H new ATOM 0 HE2 MET A 41 4.121 -3.406 2.151 1.00 43.41 H new ATOM 0 HE3 MET A 41 2.560 -2.587 2.398 1.00 43.41 H new ATOM 602 N LYS A 42 4.932 -0.685 -3.526 1.00 75.40 N ATOM 603 CA LYS A 42 5.367 -1.025 -4.894 1.00 4.13 C ATOM 604 C LYS A 42 6.867 -0.697 -5.084 1.00 25.22 C ATOM 605 O LYS A 42 7.597 -1.431 -5.763 1.00 73.55 O ATOM 606 CB LYS A 42 4.487 -0.259 -5.927 1.00 23.22 C ATOM 607 CG LYS A 42 4.813 -0.535 -7.411 1.00 72.31 C ATOM 608 CD LYS A 42 4.557 -2.004 -7.822 1.00 25.40 C ATOM 609 CE LYS A 42 5.012 -2.300 -9.260 1.00 51.23 C ATOM 610 NZ LYS A 42 4.684 -3.693 -9.664 1.00 63.44 N ATOM 0 H LYS A 42 4.185 0.009 -3.496 1.00 75.40 H new ATOM 0 HA LYS A 42 5.241 -2.095 -5.056 1.00 4.13 H new ATOM 0 HB2 LYS A 42 3.442 -0.515 -5.749 1.00 23.22 H new ATOM 0 HB3 LYS A 42 4.589 0.811 -5.743 1.00 23.22 H new ATOM 0 HG2 LYS A 42 4.211 0.122 -8.038 1.00 72.31 H new ATOM 0 HG3 LYS A 42 5.857 -0.287 -7.600 1.00 72.31 H new ATOM 0 HD2 LYS A 42 5.082 -2.667 -7.134 1.00 25.40 H new ATOM 0 HD3 LYS A 42 3.494 -2.224 -7.728 1.00 25.40 H new ATOM 0 HE2 LYS A 42 4.533 -1.600 -9.945 1.00 51.23 H new ATOM 0 HE3 LYS A 42 6.087 -2.141 -9.342 1.00 51.23 H new ATOM 0 HZ1 LYS A 42 5.006 -3.856 -10.639 1.00 63.44 H new ATOM 0 HZ2 LYS A 42 5.161 -4.361 -9.026 1.00 63.44 H new ATOM 0 HZ3 LYS A 42 3.655 -3.837 -9.610 1.00 63.44 H new ATOM 624 N LEU A 43 7.305 0.404 -4.455 1.00 10.55 N ATOM 625 CA LEU A 43 8.697 0.862 -4.494 1.00 51.24 C ATOM 626 C LEU A 43 9.575 0.097 -3.475 1.00 31.34 C ATOM 627 O LEU A 43 10.336 -0.798 -3.843 1.00 2.41 O ATOM 628 CB LEU A 43 8.745 2.396 -4.229 1.00 74.32 C ATOM 629 CG LEU A 43 8.130 3.313 -5.334 1.00 52.41 C ATOM 630 CD1 LEU A 43 8.005 4.777 -4.840 1.00 2.43 C ATOM 631 CD2 LEU A 43 8.963 3.229 -6.639 1.00 63.04 C ATOM 0 H LEU A 43 6.695 1.005 -3.901 1.00 10.55 H new ATOM 0 HA LEU A 43 9.104 0.656 -5.484 1.00 51.24 H new ATOM 0 HB2 LEU A 43 8.227 2.597 -3.291 1.00 74.32 H new ATOM 0 HB3 LEU A 43 9.786 2.685 -4.086 1.00 74.32 H new ATOM 0 HG LEU A 43 7.124 2.954 -5.552 1.00 52.41 H new ATOM 0 HD11 LEU A 43 7.574 5.392 -5.630 1.00 2.43 H new ATOM 0 HD12 LEU A 43 7.361 4.811 -3.961 1.00 2.43 H new ATOM 0 HD13 LEU A 43 8.992 5.159 -4.581 1.00 2.43 H new ATOM 0 HD21 LEU A 43 8.519 3.875 -7.396 1.00 63.04 H new ATOM 0 HD22 LEU A 43 9.985 3.553 -6.440 1.00 63.04 H new ATOM 0 HD23 LEU A 43 8.972 2.200 -6.999 1.00 63.04 H new ATOM 643 N HIS A 44 9.421 0.434 -2.186 1.00 21.05 N ATOM 644 CA HIS A 44 10.394 0.082 -1.126 1.00 14.21 C ATOM 645 C HIS A 44 10.082 -1.267 -0.445 1.00 34.45 C ATOM 646 O HIS A 44 10.816 -1.687 0.460 1.00 1.31 O ATOM 647 CB HIS A 44 10.445 1.235 -0.083 1.00 51.25 C ATOM 648 CG HIS A 44 10.746 2.580 -0.703 1.00 70.32 C ATOM 649 ND1 HIS A 44 12.010 2.959 -1.106 1.00 60.25 N ATOM 650 CD2 HIS A 44 9.926 3.605 -1.062 1.00 33.32 C ATOM 651 CE1 HIS A 44 11.951 4.141 -1.688 1.00 62.13 C ATOM 652 NE2 HIS A 44 10.705 4.558 -1.668 1.00 73.33 N ATOM 0 H HIS A 44 8.618 0.960 -1.842 1.00 21.05 H new ATOM 0 HA HIS A 44 11.370 -0.042 -1.594 1.00 14.21 H new ATOM 0 HB2 HIS A 44 9.490 1.288 0.439 1.00 51.25 H new ATOM 0 HB3 HIS A 44 11.205 1.008 0.665 1.00 51.25 H new ATOM 0 HD2 HIS A 44 8.860 3.658 -0.900 1.00 33.32 H new ATOM 0 HE1 HIS A 44 12.788 4.677 -2.111 1.00 62.13 H new ATOM 0 HE2 HIS A 44 10.371 5.446 -2.042 1.00 73.33 H new ATOM 661 N GLY A 45 8.996 -1.943 -0.876 1.00 55.22 N ATOM 662 CA GLY A 45 8.596 -3.247 -0.319 1.00 34.34 C ATOM 663 C GLY A 45 7.651 -3.113 0.875 1.00 73.11 C ATOM 664 O GLY A 45 6.674 -3.862 0.998 1.00 11.01 O ATOM 0 H GLY A 45 8.379 -1.602 -1.613 1.00 55.22 H new ATOM 0 HA2 GLY A 45 8.111 -3.836 -1.097 1.00 34.34 H new ATOM 0 HA3 GLY A 45 9.487 -3.795 -0.013 1.00 34.34 H new ATOM 668 N VAL A 46 7.971 -2.170 1.771 1.00 53.14 N ATOM 669 CA VAL A 46 7.132 -1.810 2.929 1.00 11.05 C ATOM 670 C VAL A 46 6.234 -0.593 2.574 1.00 1.14 C ATOM 671 O VAL A 46 6.573 0.160 1.645 1.00 74.14 O ATOM 672 CB VAL A 46 8.035 -1.483 4.179 1.00 53.21 C ATOM 673 CG1 VAL A 46 8.868 -2.720 4.604 1.00 13.33 C ATOM 674 CG2 VAL A 46 8.949 -0.259 3.912 1.00 11.14 C ATOM 0 H VAL A 46 8.832 -1.626 1.714 1.00 53.14 H new ATOM 0 HA VAL A 46 6.493 -2.657 3.179 1.00 11.05 H new ATOM 0 HB VAL A 46 7.373 -1.225 5.005 1.00 53.21 H new ATOM 0 HG11 VAL A 46 9.482 -2.466 5.468 1.00 13.33 H new ATOM 0 HG12 VAL A 46 8.197 -3.539 4.863 1.00 13.33 H new ATOM 0 HG13 VAL A 46 9.512 -3.026 3.779 1.00 13.33 H new ATOM 0 HG21 VAL A 46 9.558 -0.061 4.794 1.00 11.14 H new ATOM 0 HG22 VAL A 46 9.598 -0.468 3.062 1.00 11.14 H new ATOM 0 HG23 VAL A 46 8.334 0.614 3.692 1.00 11.14 H new ATOM 684 N PRO A 47 5.075 -0.375 3.295 1.00 12.44 N ATOM 685 CA PRO A 47 4.182 0.780 3.042 1.00 72.20 C ATOM 686 C PRO A 47 4.682 2.055 3.766 1.00 70.13 C ATOM 687 O PRO A 47 5.802 2.074 4.293 1.00 2.11 O ATOM 688 CB PRO A 47 2.838 0.273 3.608 1.00 64.14 C ATOM 689 CG PRO A 47 3.223 -0.568 4.787 1.00 14.52 C ATOM 690 CD PRO A 47 4.555 -1.211 4.423 1.00 32.13 C ATOM 0 HA PRO A 47 4.125 1.077 1.995 1.00 72.20 H new ATOM 0 HB2 PRO A 47 2.194 1.101 3.904 1.00 64.14 H new ATOM 0 HB3 PRO A 47 2.289 -0.309 2.867 1.00 64.14 H new ATOM 0 HG2 PRO A 47 3.316 0.040 5.687 1.00 14.52 H new ATOM 0 HG3 PRO A 47 2.466 -1.325 4.990 1.00 14.52 H new ATOM 0 HD2 PRO A 47 5.242 -1.208 5.269 1.00 32.13 H new ATOM 0 HD3 PRO A 47 4.425 -2.250 4.121 1.00 32.13 H new ATOM 698 N ARG A 48 3.852 3.110 3.775 1.00 32.42 N ATOM 699 CA ARG A 48 4.211 4.406 4.394 1.00 43.35 C ATOM 700 C ARG A 48 4.199 4.322 5.941 1.00 35.23 C ATOM 701 O ARG A 48 3.149 4.064 6.527 1.00 13.11 O ATOM 702 CB ARG A 48 3.264 5.529 3.885 1.00 75.40 C ATOM 703 CG ARG A 48 3.603 5.997 2.465 1.00 52.24 C ATOM 704 CD ARG A 48 2.705 7.123 1.943 1.00 2.53 C ATOM 705 NE ARG A 48 3.138 7.579 0.603 1.00 23.42 N ATOM 706 CZ ARG A 48 3.455 8.845 0.264 1.00 1.23 C ATOM 707 NH1 ARG A 48 3.409 9.834 1.158 1.00 54.22 N ATOM 708 NH2 ARG A 48 3.826 9.101 -0.981 1.00 54.53 N ATOM 0 H ARG A 48 2.921 3.095 3.359 1.00 32.42 H new ATOM 0 HA ARG A 48 5.230 4.652 4.094 1.00 43.35 H new ATOM 0 HB2 ARG A 48 2.236 5.168 3.907 1.00 75.40 H new ATOM 0 HB3 ARG A 48 3.318 6.379 4.565 1.00 75.40 H new ATOM 0 HG2 ARG A 48 4.639 6.335 2.444 1.00 52.24 H new ATOM 0 HG3 ARG A 48 3.531 5.146 1.787 1.00 52.24 H new ATOM 0 HD2 ARG A 48 1.673 6.775 1.895 1.00 2.53 H new ATOM 0 HD3 ARG A 48 2.727 7.961 2.639 1.00 2.53 H new ATOM 0 HE ARG A 48 3.202 6.872 -0.130 1.00 23.42 H new ATOM 0 HH11 ARG A 48 3.130 9.640 2.120 1.00 54.22 H new ATOM 0 HH12 ARG A 48 3.653 10.785 0.880 1.00 54.22 H new ATOM 0 HH21 ARG A 48 3.868 8.346 -1.666 1.00 54.53 H new ATOM 0 HH22 ARG A 48 4.069 10.053 -1.255 1.00 54.53 H new ATOM 722 N PRO A 49 5.373 4.540 6.618 1.00 72.42 N ATOM 723 CA PRO A 49 5.453 4.548 8.087 1.00 62.23 C ATOM 724 C PRO A 49 4.953 5.899 8.655 1.00 30.21 C ATOM 725 O PRO A 49 5.418 6.970 8.234 1.00 5.45 O ATOM 726 CB PRO A 49 6.959 4.300 8.357 1.00 33.11 C ATOM 727 CG PRO A 49 7.679 4.864 7.161 1.00 31.30 C ATOM 728 CD PRO A 49 6.703 4.808 5.991 1.00 34.42 C ATOM 0 HA PRO A 49 4.824 3.800 8.571 1.00 62.23 H new ATOM 0 HB2 PRO A 49 7.279 4.791 9.276 1.00 33.11 H new ATOM 0 HB3 PRO A 49 7.167 3.237 8.475 1.00 33.11 H new ATOM 0 HG2 PRO A 49 7.997 5.889 7.350 1.00 31.30 H new ATOM 0 HG3 PRO A 49 8.577 4.286 6.943 1.00 31.30 H new ATOM 0 HD2 PRO A 49 6.697 5.746 5.435 1.00 34.42 H new ATOM 0 HD3 PRO A 49 6.974 4.022 5.287 1.00 34.42 H new ATOM 736 N LEU A 50 3.984 5.840 9.581 1.00 74.54 N ATOM 737 CA LEU A 50 3.372 7.045 10.180 1.00 71.02 C ATOM 738 C LEU A 50 4.294 7.651 11.258 1.00 71.31 C ATOM 739 O LEU A 50 4.970 6.916 11.989 1.00 44.43 O ATOM 740 CB LEU A 50 1.975 6.713 10.768 1.00 11.41 C ATOM 741 CG LEU A 50 0.910 6.174 9.749 1.00 53.50 C ATOM 742 CD1 LEU A 50 -0.445 5.901 10.446 1.00 12.13 C ATOM 743 CD2 LEU A 50 0.733 7.132 8.542 1.00 53.13 C ATOM 0 H LEU A 50 3.602 4.964 9.937 1.00 74.54 H new ATOM 0 HA LEU A 50 3.242 7.789 9.394 1.00 71.02 H new ATOM 0 HB2 LEU A 50 2.102 5.972 11.557 1.00 11.41 H new ATOM 0 HB3 LEU A 50 1.577 7.613 11.237 1.00 11.41 H new ATOM 0 HG LEU A 50 1.285 5.227 9.361 1.00 53.50 H new ATOM 0 HD11 LEU A 50 -1.162 5.529 9.714 1.00 12.13 H new ATOM 0 HD12 LEU A 50 -0.307 5.157 11.230 1.00 12.13 H new ATOM 0 HD13 LEU A 50 -0.821 6.825 10.885 1.00 12.13 H new ATOM 0 HD21 LEU A 50 -0.012 6.724 7.860 1.00 53.13 H new ATOM 0 HD22 LEU A 50 0.403 8.108 8.898 1.00 53.13 H new ATOM 0 HD23 LEU A 50 1.684 7.238 8.019 1.00 53.13 H new