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 22 THR OG1 : rot 145:sc= -0.0457 USER MOD Set 1.2: A 35 ASN : amide:sc= -0.316 K(o=-0.36,f=-4.5!) USER MOD Set 2.1: A 13 CYS SG : rot 155:sc= 2.13 USER MOD Set 2.2: A 15 ASN : amide:sc= 1.19 K(o=-4.3,f=-7.7) USER MOD Set 2.3: A 16 CYS SG : rot 90:sc= -3.14! USER MOD Set 2.4: A 34 CYS SG : rot 4:sc= 0.124! USER MOD Set 2.5: A 37 CYS SG : rot 91:sc= -4.65! USER MOD Single : A 12 SER OG : rot 180:sc= -0.495 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 THR OG1 : rot -111:sc= 0.0911 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -130:sc= 0.00165 USER MOD Single : A 27 ASN : amide:sc= -1.22! C(o=-1.2!,f=-9.5!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl -163:sc= -0.0854 (180deg=-0.37) 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 -13.549 3.294 0.758 1.00 2.35 N ATOM 152 CA LEU A 11 -13.116 2.189 1.641 1.00 23.31 C ATOM 153 C LEU A 11 -12.437 2.849 2.864 1.00 55.14 C ATOM 154 O LEU A 11 -12.728 4.016 3.166 1.00 2.52 O ATOM 155 CB LEU A 11 -12.152 1.227 0.872 1.00 52.44 C ATOM 156 CG LEU A 11 -12.824 0.274 -0.171 1.00 43.40 C ATOM 157 CD1 LEU A 11 -11.786 -0.400 -1.086 1.00 62.23 C ATOM 158 CD2 LEU A 11 -13.692 -0.783 0.547 1.00 73.33 C ATOM 0 HA LEU A 11 -13.955 1.575 1.969 1.00 23.31 H new ATOM 0 HB2 LEU A 11 -11.405 1.830 0.356 1.00 52.44 H new ATOM 0 HB3 LEU A 11 -11.620 0.617 1.602 1.00 52.44 H new ATOM 0 HG LEU A 11 -13.467 0.882 -0.808 1.00 43.40 H new ATOM 0 HD11 LEU A 11 -12.295 -1.053 -1.795 1.00 62.23 H new ATOM 0 HD12 LEU A 11 -11.231 0.364 -1.630 1.00 62.23 H new ATOM 0 HD13 LEU A 11 -11.096 -0.989 -0.482 1.00 62.23 H new ATOM 0 HD21 LEU A 11 -14.153 -1.438 -0.192 1.00 73.33 H new ATOM 0 HD22 LEU A 11 -13.067 -1.374 1.216 1.00 73.33 H new ATOM 0 HD23 LEU A 11 -14.470 -0.284 1.124 1.00 73.33 H new ATOM 170 N SER A 12 -11.571 2.124 3.582 1.00 61.25 N ATOM 171 CA SER A 12 -10.700 2.716 4.615 1.00 34.14 C ATOM 172 C SER A 12 -9.305 2.092 4.479 1.00 10.10 C ATOM 173 O SER A 12 -9.184 0.860 4.436 1.00 73.04 O ATOM 174 CB SER A 12 -11.278 2.495 6.037 1.00 55.35 C ATOM 175 OG SER A 12 -12.616 2.960 6.138 1.00 31.24 O ATOM 0 H SER A 12 -11.451 1.117 3.468 1.00 61.25 H new ATOM 0 HA SER A 12 -10.639 3.795 4.470 1.00 34.14 H new ATOM 0 HB2 SER A 12 -11.242 1.434 6.284 1.00 55.35 H new ATOM 0 HB3 SER A 12 -10.656 3.013 6.767 1.00 55.35 H new ATOM 0 HG SER A 12 -12.949 2.804 7.046 1.00 31.24 H new ATOM 181 N CYS A 13 -8.272 2.953 4.352 1.00 21.12 N ATOM 182 CA CYS A 13 -6.868 2.534 4.254 1.00 1.24 C ATOM 183 C CYS A 13 -6.473 1.697 5.485 1.00 55.42 C ATOM 184 O CYS A 13 -6.556 2.175 6.616 1.00 0.40 O ATOM 185 CB CYS A 13 -5.961 3.779 4.120 1.00 24.34 C ATOM 186 SG CYS A 13 -4.190 3.415 3.873 1.00 74.14 S ATOM 0 H CYS A 13 -8.396 3.965 4.315 1.00 21.12 H new ATOM 0 HA CYS A 13 -6.740 1.912 3.368 1.00 1.24 H new ATOM 0 HB2 CYS A 13 -6.314 4.379 3.282 1.00 24.34 H new ATOM 0 HB3 CYS A 13 -6.070 4.389 5.017 1.00 24.34 H new ATOM 0 HG CYS A 13 -3.623 4.412 3.262 1.00 74.14 H new ATOM 191 N ALA A 14 -6.057 0.445 5.254 1.00 70.01 N ATOM 192 CA ALA A 14 -5.633 -0.486 6.319 1.00 50.33 C ATOM 193 C ALA A 14 -4.137 -0.291 6.618 1.00 31.31 C ATOM 194 O ALA A 14 -3.345 -1.248 6.702 1.00 40.43 O ATOM 195 CB ALA A 14 -5.969 -1.925 5.907 1.00 41.45 C ATOM 0 H ALA A 14 -6.003 0.043 4.318 1.00 70.01 H new ATOM 0 HA ALA A 14 -6.174 -0.276 7.242 1.00 50.33 H new ATOM 0 HB1 ALA A 14 -5.656 -2.611 6.694 1.00 41.45 H new ATOM 0 HB2 ALA A 14 -7.044 -2.017 5.752 1.00 41.45 H new ATOM 0 HB3 ALA A 14 -5.446 -2.170 4.982 1.00 41.45 H new ATOM 201 N ASN A 15 -3.784 0.986 6.802 1.00 74.53 N ATOM 202 CA ASN A 15 -2.433 1.441 7.078 1.00 51.20 C ATOM 203 C ASN A 15 -2.514 2.859 7.661 1.00 74.42 C ATOM 204 O ASN A 15 -1.932 3.143 8.705 1.00 60.35 O ATOM 205 CB ASN A 15 -1.558 1.415 5.790 1.00 14.32 C ATOM 206 CG ASN A 15 -0.135 1.945 6.017 1.00 31.30 C ATOM 207 OD1 ASN A 15 0.765 1.199 6.394 1.00 14.32 O ATOM 208 ND2 ASN A 15 0.078 3.232 5.788 1.00 53.21 N ATOM 0 H ASN A 15 -4.459 1.750 6.760 1.00 74.53 H new ATOM 0 HA ASN A 15 -1.958 0.772 7.796 1.00 51.20 H new ATOM 0 HB2 ASN A 15 -1.503 0.393 5.416 1.00 14.32 H new ATOM 0 HB3 ASN A 15 -2.042 2.012 5.017 1.00 14.32 H new ATOM 0 HD21 ASN A 15 1.008 3.627 5.924 1.00 53.21 H new ATOM 0 HD22 ASN A 15 -0.688 3.828 5.475 1.00 53.21 H new ATOM 215 N CYS A 16 -3.272 3.735 6.970 1.00 40.51 N ATOM 216 CA CYS A 16 -3.411 5.158 7.330 1.00 42.04 C ATOM 217 C CYS A 16 -4.720 5.445 8.080 1.00 70.22 C ATOM 218 O CYS A 16 -4.780 6.407 8.852 1.00 63.44 O ATOM 219 CB CYS A 16 -3.351 6.010 6.061 1.00 41.51 C ATOM 220 SG CYS A 16 -1.839 5.762 5.087 1.00 21.50 S ATOM 0 H CYS A 16 -3.807 3.472 6.142 1.00 40.51 H new ATOM 0 HA CYS A 16 -2.589 5.411 7.999 1.00 42.04 H new ATOM 0 HB2 CYS A 16 -4.216 5.780 5.438 1.00 41.51 H new ATOM 0 HB3 CYS A 16 -3.427 7.062 6.336 1.00 41.51 H new ATOM 0 HG CYS A 16 -2.029 4.806 4.227 1.00 21.50 H new ATOM 225 N GLN A 17 -5.756 4.597 7.832 1.00 74.32 N ATOM 226 CA GLN A 17 -7.132 4.779 8.366 1.00 32.03 C ATOM 227 C GLN A 17 -7.747 6.106 7.872 1.00 2.01 C ATOM 228 O GLN A 17 -8.221 6.933 8.663 1.00 51.31 O ATOM 229 CB GLN A 17 -7.177 4.640 9.927 1.00 63.14 C ATOM 230 CG GLN A 17 -6.870 3.222 10.452 1.00 64.15 C ATOM 231 CD GLN A 17 -6.892 3.133 11.982 1.00 43.41 C ATOM 232 OE1 GLN A 17 -7.933 2.916 12.594 1.00 12.25 O ATOM 233 NE2 GLN A 17 -5.742 3.284 12.617 1.00 62.40 N ATOM 0 H GLN A 17 -5.657 3.764 7.252 1.00 74.32 H new ATOM 0 HA GLN A 17 -7.751 3.973 7.973 1.00 32.03 H new ATOM 0 HB2 GLN A 17 -6.461 5.338 10.362 1.00 63.14 H new ATOM 0 HB3 GLN A 17 -8.165 4.937 10.277 1.00 63.14 H new ATOM 0 HG2 GLN A 17 -7.599 2.523 10.042 1.00 64.15 H new ATOM 0 HG3 GLN A 17 -5.891 2.910 10.089 1.00 64.15 H new ATOM 0 HE21 GLN A 17 -4.888 3.464 12.089 1.00 62.40 H new ATOM 0 HE22 GLN A 17 -5.709 3.221 13.635 1.00 62.40 H new ATOM 242 N THR A 18 -7.716 6.300 6.537 1.00 11.02 N ATOM 243 CA THR A 18 -8.389 7.423 5.854 1.00 41.32 C ATOM 244 C THR A 18 -9.416 6.857 4.857 1.00 62.01 C ATOM 245 O THR A 18 -9.139 5.882 4.158 1.00 62.14 O ATOM 246 CB THR A 18 -7.376 8.387 5.132 1.00 12.50 C ATOM 247 OG1 THR A 18 -8.088 9.500 4.556 1.00 72.11 O ATOM 248 CG2 THR A 18 -6.537 7.685 4.037 1.00 34.21 C ATOM 0 H THR A 18 -7.220 5.677 5.899 1.00 11.02 H new ATOM 0 HA THR A 18 -8.895 8.027 6.608 1.00 41.32 H new ATOM 0 HB THR A 18 -6.677 8.732 5.893 1.00 12.50 H new ATOM 0 HG1 THR A 18 -8.060 9.436 3.579 1.00 72.11 H new ATOM 0 HG21 THR A 18 -5.860 8.406 3.579 1.00 34.21 H new ATOM 0 HG22 THR A 18 -5.958 6.877 4.484 1.00 34.21 H new ATOM 0 HG23 THR A 18 -7.201 7.277 3.275 1.00 34.21 H new ATOM 256 N THR A 19 -10.613 7.459 4.832 1.00 21.30 N ATOM 257 CA THR A 19 -11.724 7.018 3.977 1.00 65.01 C ATOM 258 C THR A 19 -11.762 7.814 2.659 1.00 71.53 C ATOM 259 O THR A 19 -12.470 7.433 1.719 1.00 72.01 O ATOM 260 CB THR A 19 -13.077 7.162 4.742 1.00 24.04 C ATOM 261 OG1 THR A 19 -13.278 8.536 5.129 1.00 2.54 O ATOM 262 CG2 THR A 19 -13.114 6.266 5.997 1.00 24.21 C ATOM 0 H THR A 19 -10.839 8.270 5.408 1.00 21.30 H new ATOM 0 HA THR A 19 -11.568 5.969 3.728 1.00 65.01 H new ATOM 0 HB THR A 19 -13.875 6.844 4.071 1.00 24.04 H new ATOM 0 HG1 THR A 19 -14.129 8.620 5.607 1.00 2.54 H new ATOM 0 HG21 THR A 19 -14.070 6.391 6.505 1.00 24.21 H new ATOM 0 HG22 THR A 19 -12.993 5.223 5.703 1.00 24.21 H new ATOM 0 HG23 THR A 19 -12.305 6.549 6.670 1.00 24.21 H new ATOM 270 N THR A 20 -10.990 8.916 2.612 1.00 43.52 N ATOM 271 CA THR A 20 -10.913 9.815 1.451 1.00 70.12 C ATOM 272 C THR A 20 -9.496 9.756 0.821 1.00 50.45 C ATOM 273 O THR A 20 -8.490 10.066 1.475 1.00 64.13 O ATOM 274 CB THR A 20 -11.326 11.283 1.853 1.00 64.24 C ATOM 275 OG1 THR A 20 -11.243 12.178 0.728 1.00 33.32 O ATOM 276 CG2 THR A 20 -10.489 11.854 3.019 1.00 3.13 C ATOM 0 H THR A 20 -10.397 9.208 3.389 1.00 43.52 H new ATOM 0 HA THR A 20 -11.623 9.481 0.694 1.00 70.12 H new ATOM 0 HB THR A 20 -12.360 11.211 2.191 1.00 64.24 H new ATOM 0 HG1 THR A 20 -11.506 13.080 1.007 1.00 33.32 H new ATOM 0 HG21 THR A 20 -10.824 12.866 3.246 1.00 3.13 H new ATOM 0 HG22 THR A 20 -10.615 11.224 3.900 1.00 3.13 H new ATOM 0 HG23 THR A 20 -9.437 11.875 2.735 1.00 3.13 H new ATOM 284 N THR A 21 -9.444 9.288 -0.438 1.00 5.44 N ATOM 285 CA THR A 21 -8.220 9.221 -1.254 1.00 64.24 C ATOM 286 C THR A 21 -8.595 8.834 -2.702 1.00 73.11 C ATOM 287 O THR A 21 -9.784 8.708 -3.036 1.00 3.13 O ATOM 288 CB THR A 21 -7.169 8.193 -0.671 1.00 22.54 C ATOM 289 OG1 THR A 21 -5.907 8.323 -1.343 1.00 35.33 O ATOM 290 CG2 THR A 21 -7.655 6.735 -0.786 1.00 64.41 C ATOM 0 H THR A 21 -10.269 8.939 -0.926 1.00 5.44 H new ATOM 0 HA THR A 21 -7.749 10.204 -1.237 1.00 64.24 H new ATOM 0 HB THR A 21 -7.052 8.431 0.386 1.00 22.54 H new ATOM 0 HG1 THR A 21 -5.599 7.439 -1.633 1.00 35.33 H new ATOM 0 HG21 THR A 21 -6.900 6.066 -0.373 1.00 64.41 H new ATOM 0 HG22 THR A 21 -8.586 6.617 -0.232 1.00 64.41 H new ATOM 0 HG23 THR A 21 -7.823 6.489 -1.835 1.00 64.41 H new ATOM 298 N THR A 22 -7.578 8.668 -3.557 1.00 1.34 N ATOM 299 CA THR A 22 -7.740 8.168 -4.929 1.00 2.52 C ATOM 300 C THR A 22 -6.968 6.838 -5.086 1.00 12.23 C ATOM 301 O THR A 22 -5.955 6.641 -4.400 1.00 41.44 O ATOM 302 CB THR A 22 -7.206 9.218 -5.956 1.00 71.42 C ATOM 303 OG1 THR A 22 -5.843 9.547 -5.647 1.00 63.22 O ATOM 304 CG2 THR A 22 -8.042 10.517 -5.965 1.00 34.04 C ATOM 0 H THR A 22 -6.610 8.879 -3.314 1.00 1.34 H new ATOM 0 HA THR A 22 -8.799 7.999 -5.124 1.00 2.52 H new ATOM 0 HB THR A 22 -7.282 8.764 -6.944 1.00 71.42 H new ATOM 0 HG1 THR A 22 -5.348 9.706 -6.478 1.00 63.22 H new ATOM 0 HG21 THR A 22 -7.628 11.211 -6.696 1.00 34.04 H new ATOM 0 HG22 THR A 22 -9.073 10.284 -6.230 1.00 34.04 H new ATOM 0 HG23 THR A 22 -8.016 10.973 -4.975 1.00 34.04 H new ATOM 312 N LEU A 23 -7.467 5.950 -5.984 1.00 63.31 N ATOM 313 CA LEU A 23 -6.808 4.673 -6.354 1.00 11.30 C ATOM 314 C LEU A 23 -6.613 3.749 -5.126 1.00 53.12 C ATOM 315 O LEU A 23 -5.576 3.792 -4.444 1.00 4.50 O ATOM 316 CB LEU A 23 -5.463 4.938 -7.097 1.00 32.43 C ATOM 317 CG LEU A 23 -4.709 3.683 -7.653 1.00 12.30 C ATOM 318 CD1 LEU A 23 -5.489 3.019 -8.805 1.00 10.34 C ATOM 319 CD2 LEU A 23 -3.270 4.040 -8.086 1.00 64.41 C ATOM 0 H LEU A 23 -8.347 6.103 -6.476 1.00 63.31 H new ATOM 0 HA LEU A 23 -7.469 4.146 -7.041 1.00 11.30 H new ATOM 0 HB2 LEU A 23 -5.661 5.613 -7.930 1.00 32.43 H new ATOM 0 HB3 LEU A 23 -4.794 5.462 -6.414 1.00 32.43 H new ATOM 0 HG LEU A 23 -4.642 2.958 -6.842 1.00 12.30 H new ATOM 0 HD11 LEU A 23 -4.936 2.152 -9.166 1.00 10.34 H new ATOM 0 HD12 LEU A 23 -6.468 2.702 -8.446 1.00 10.34 H new ATOM 0 HD13 LEU A 23 -5.615 3.734 -9.618 1.00 10.34 H new ATOM 0 HD21 LEU A 23 -2.773 3.148 -8.467 1.00 64.41 H new ATOM 0 HD22 LEU A 23 -3.303 4.799 -8.868 1.00 64.41 H new ATOM 0 HD23 LEU A 23 -2.717 4.425 -7.229 1.00 64.41 H new ATOM 331 N TRP A 24 -7.646 2.950 -4.835 1.00 61.30 N ATOM 332 CA TRP A 24 -7.615 1.955 -3.752 1.00 3.31 C ATOM 333 C TRP A 24 -6.863 0.692 -4.213 1.00 43.44 C ATOM 334 O TRP A 24 -7.392 -0.112 -4.994 1.00 34.24 O ATOM 335 CB TRP A 24 -9.052 1.601 -3.282 1.00 62.24 C ATOM 336 CG TRP A 24 -9.761 2.726 -2.549 1.00 14.24 C ATOM 337 CD1 TRP A 24 -10.733 3.562 -3.031 1.00 43.42 C ATOM 338 CD2 TRP A 24 -9.528 3.134 -1.189 1.00 74.00 C ATOM 339 NE1 TRP A 24 -11.128 4.446 -2.055 1.00 53.41 N ATOM 340 CE2 TRP A 24 -10.404 4.206 -0.917 1.00 72.15 C ATOM 341 CE3 TRP A 24 -8.674 2.685 -0.174 1.00 53.32 C ATOM 342 CZ2 TRP A 24 -10.440 4.837 0.328 1.00 2.03 C ATOM 343 CZ3 TRP A 24 -8.709 3.315 1.050 1.00 33.33 C ATOM 344 CH2 TRP A 24 -9.589 4.378 1.297 1.00 74.44 C ATOM 0 H TRP A 24 -8.530 2.974 -5.344 1.00 61.30 H new ATOM 0 HA TRP A 24 -7.084 2.385 -2.903 1.00 3.31 H new ATOM 0 HB2 TRP A 24 -9.647 1.316 -4.150 1.00 62.24 H new ATOM 0 HB3 TRP A 24 -9.004 0.730 -2.629 1.00 62.24 H new ATOM 0 HD1 TRP A 24 -11.132 3.531 -4.034 1.00 43.42 H new ATOM 0 HE1 TRP A 24 -11.844 5.164 -2.161 1.00 53.41 H new ATOM 0 HE3 TRP A 24 -8.000 1.859 -0.348 1.00 53.32 H new ATOM 0 HZ2 TRP A 24 -11.115 5.658 0.520 1.00 2.03 H new ATOM 0 HZ3 TRP A 24 -8.045 2.984 1.835 1.00 33.33 H new ATOM 0 HH2 TRP A 24 -9.596 4.844 2.271 1.00 74.44 H new ATOM 355 N ARG A 25 -5.607 0.560 -3.761 1.00 73.13 N ATOM 356 CA ARG A 25 -4.782 -0.649 -3.966 1.00 2.21 C ATOM 357 C ARG A 25 -4.935 -1.598 -2.763 1.00 13.44 C ATOM 358 O ARG A 25 -5.785 -1.376 -1.907 1.00 42.41 O ATOM 359 CB ARG A 25 -3.291 -0.266 -4.182 1.00 64.51 C ATOM 360 CG ARG A 25 -3.018 0.474 -5.506 1.00 3.10 C ATOM 361 CD ARG A 25 -1.519 0.677 -5.788 1.00 43.45 C ATOM 362 NE ARG A 25 -1.278 1.219 -7.139 1.00 41.22 N ATOM 363 CZ ARG A 25 -0.079 1.298 -7.749 1.00 45.42 C ATOM 364 NH1 ARG A 25 1.035 0.871 -7.146 1.00 72.34 N ATOM 365 NH2 ARG A 25 -0.004 1.811 -8.974 1.00 54.21 N ATOM 0 H ARG A 25 -5.128 1.293 -3.238 1.00 73.13 H new ATOM 0 HA ARG A 25 -5.128 -1.163 -4.862 1.00 2.21 H new ATOM 0 HB2 ARG A 25 -2.964 0.362 -3.353 1.00 64.51 H new ATOM 0 HB3 ARG A 25 -2.686 -1.172 -4.153 1.00 64.51 H new ATOM 0 HG2 ARG A 25 -3.463 -0.088 -6.327 1.00 3.10 H new ATOM 0 HG3 ARG A 25 -3.511 1.446 -5.480 1.00 3.10 H new ATOM 0 HD2 ARG A 25 -1.099 1.355 -5.045 1.00 43.45 H new ATOM 0 HD3 ARG A 25 -0.998 -0.274 -5.681 1.00 43.45 H new ATOM 0 HE ARG A 25 -2.088 1.563 -7.655 1.00 41.22 H new ATOM 0 HH11 ARG A 25 0.987 0.476 -6.207 1.00 72.34 H new ATOM 0 HH12 ARG A 25 1.933 0.940 -7.625 1.00 72.34 H new ATOM 0 HH21 ARG A 25 -0.849 2.140 -9.442 1.00 54.21 H new ATOM 0 HH22 ARG A 25 0.898 1.876 -9.445 1.00 54.21 H new ATOM 379 N ARG A 26 -4.151 -2.695 -2.742 1.00 30.34 N ATOM 380 CA ARG A 26 -4.057 -3.616 -1.583 1.00 51.24 C ATOM 381 C ARG A 26 -2.607 -3.661 -1.073 1.00 50.33 C ATOM 382 O ARG A 26 -1.665 -3.334 -1.811 1.00 30.13 O ATOM 383 CB ARG A 26 -4.533 -5.068 -1.925 1.00 34.31 C ATOM 384 CG ARG A 26 -6.052 -5.244 -2.192 1.00 15.13 C ATOM 385 CD ARG A 26 -6.497 -4.776 -3.589 1.00 5.34 C ATOM 386 NE ARG A 26 -7.944 -4.974 -3.809 1.00 0.31 N ATOM 387 CZ ARG A 26 -8.507 -6.078 -4.329 1.00 2.15 C ATOM 388 NH1 ARG A 26 -7.764 -7.117 -4.709 1.00 50.13 N ATOM 389 NH2 ARG A 26 -9.823 -6.137 -4.471 1.00 40.30 N ATOM 0 H ARG A 26 -3.563 -2.971 -3.528 1.00 30.34 H new ATOM 0 HA ARG A 26 -4.722 -3.228 -0.811 1.00 51.24 H new ATOM 0 HB2 ARG A 26 -3.988 -5.409 -2.805 1.00 34.31 H new ATOM 0 HB3 ARG A 26 -4.251 -5.724 -1.102 1.00 34.31 H new ATOM 0 HG2 ARG A 26 -6.313 -6.295 -2.071 1.00 15.13 H new ATOM 0 HG3 ARG A 26 -6.610 -4.689 -1.438 1.00 15.13 H new ATOM 0 HD2 ARG A 26 -6.254 -3.721 -3.711 1.00 5.34 H new ATOM 0 HD3 ARG A 26 -5.938 -5.322 -4.349 1.00 5.34 H new ATOM 0 HE ARG A 26 -8.567 -4.211 -3.545 1.00 0.31 H new ATOM 0 HH11 ARG A 26 -6.750 -7.083 -4.607 1.00 50.13 H new ATOM 0 HH12 ARG A 26 -8.210 -7.946 -5.102 1.00 50.13 H new ATOM 0 HH21 ARG A 26 -10.403 -5.347 -4.186 1.00 40.30 H new ATOM 0 HH22 ARG A 26 -10.257 -6.972 -4.865 1.00 40.30 H new ATOM 403 N ASN A 27 -2.439 -4.067 0.199 1.00 0.31 N ATOM 404 CA ASN A 27 -1.108 -4.252 0.825 1.00 13.34 C ATOM 405 C ASN A 27 -0.669 -5.735 0.717 1.00 21.13 C ATOM 406 O ASN A 27 -1.265 -6.510 -0.046 1.00 24.21 O ATOM 407 CB ASN A 27 -1.134 -3.747 2.309 1.00 0.54 C ATOM 408 CG ASN A 27 -2.194 -4.411 3.201 1.00 75.42 C ATOM 409 OD1 ASN A 27 -2.625 -5.538 2.968 1.00 5.12 O ATOM 410 ND2 ASN A 27 -2.615 -3.718 4.249 1.00 63.00 N ATOM 0 H ASN A 27 -3.217 -4.277 0.824 1.00 0.31 H new ATOM 0 HA ASN A 27 -0.368 -3.655 0.292 1.00 13.34 H new ATOM 0 HB2 ASN A 27 -0.152 -3.914 2.751 1.00 0.54 H new ATOM 0 HB3 ASN A 27 -1.304 -2.670 2.308 1.00 0.54 H new ATOM 0 HD21 ASN A 27 -3.309 -4.119 4.880 1.00 63.00 H new ATOM 0 HD22 ASN A 27 -2.245 -2.784 4.425 1.00 63.00 H new ATOM 417 N ALA A 28 0.373 -6.117 1.490 1.00 22.32 N ATOM 418 CA ALA A 28 0.943 -7.484 1.492 1.00 24.34 C ATOM 419 C ALA A 28 -0.044 -8.551 2.034 1.00 34.33 C ATOM 420 O ALA A 28 0.149 -9.751 1.803 1.00 2.13 O ATOM 421 CB ALA A 28 2.246 -7.499 2.306 1.00 42.04 C ATOM 0 H ALA A 28 0.845 -5.482 2.134 1.00 22.32 H new ATOM 0 HA ALA A 28 1.147 -7.750 0.455 1.00 24.34 H new ATOM 0 HB1 ALA A 28 2.663 -8.506 2.306 1.00 42.04 H new ATOM 0 HB2 ALA A 28 2.962 -6.809 1.859 1.00 42.04 H new ATOM 0 HB3 ALA A 28 2.038 -7.192 3.331 1.00 42.04 H new ATOM 427 N GLU A 29 -1.079 -8.100 2.766 1.00 1.54 N ATOM 428 CA GLU A 29 -2.129 -8.976 3.329 1.00 13.01 C ATOM 429 C GLU A 29 -3.274 -9.163 2.316 1.00 62.52 C ATOM 430 O GLU A 29 -3.903 -10.224 2.258 1.00 61.44 O ATOM 431 CB GLU A 29 -2.702 -8.348 4.630 1.00 50.53 C ATOM 432 CG GLU A 29 -1.639 -7.965 5.678 1.00 31.41 C ATOM 433 CD GLU A 29 -2.249 -7.274 6.907 1.00 65.41 C ATOM 434 OE1 GLU A 29 -2.456 -6.040 6.863 1.00 42.32 O ATOM 435 OE2 GLU A 29 -2.543 -7.963 7.912 1.00 43.31 O ATOM 0 H GLU A 29 -1.213 -7.113 2.986 1.00 1.54 H new ATOM 0 HA GLU A 29 -1.684 -9.945 3.552 1.00 13.01 H new ATOM 0 HB2 GLU A 29 -3.272 -7.457 4.367 1.00 50.53 H new ATOM 0 HB3 GLU A 29 -3.401 -9.052 5.081 1.00 50.53 H new ATOM 0 HG2 GLU A 29 -1.107 -8.862 5.996 1.00 31.41 H new ATOM 0 HG3 GLU A 29 -0.904 -7.303 5.220 1.00 31.41 H new ATOM 442 N GLY A 30 -3.528 -8.105 1.528 1.00 1.41 N ATOM 443 CA GLY A 30 -4.689 -8.037 0.631 1.00 11.32 C ATOM 444 C GLY A 30 -5.751 -7.066 1.135 1.00 40.24 C ATOM 445 O GLY A 30 -6.865 -7.028 0.602 1.00 23.42 O ATOM 0 H GLY A 30 -2.935 -7.276 1.496 1.00 1.41 H new ATOM 0 HA2 GLY A 30 -4.361 -7.730 -0.362 1.00 11.32 H new ATOM 0 HA3 GLY A 30 -5.126 -9.030 0.530 1.00 11.32 H new ATOM 449 N GLU A 31 -5.395 -6.285 2.174 1.00 72.34 N ATOM 450 CA GLU A 31 -6.262 -5.252 2.761 1.00 64.34 C ATOM 451 C GLU A 31 -6.161 -3.938 1.954 1.00 12.02 C ATOM 452 O GLU A 31 -5.055 -3.558 1.551 1.00 12.01 O ATOM 453 CB GLU A 31 -5.869 -5.019 4.247 1.00 61.23 C ATOM 454 CG GLU A 31 -6.134 -6.213 5.183 1.00 64.51 C ATOM 455 CD GLU A 31 -7.627 -6.605 5.256 1.00 5.33 C ATOM 456 OE1 GLU A 31 -8.399 -5.917 5.963 1.00 0.52 O ATOM 457 OE2 GLU A 31 -8.033 -7.601 4.615 1.00 23.41 O ATOM 0 H GLU A 31 -4.487 -6.357 2.632 1.00 72.34 H new ATOM 0 HA GLU A 31 -7.297 -5.592 2.722 1.00 64.34 H new ATOM 0 HB2 GLU A 31 -4.809 -4.769 4.292 1.00 61.23 H new ATOM 0 HB3 GLU A 31 -6.417 -4.154 4.621 1.00 61.23 H new ATOM 0 HG2 GLU A 31 -5.555 -7.071 4.841 1.00 64.51 H new ATOM 0 HG3 GLU A 31 -5.779 -5.968 6.184 1.00 64.51 H new ATOM 464 N PRO A 32 -7.312 -3.222 1.707 1.00 10.21 N ATOM 465 CA PRO A 32 -7.334 -2.009 0.846 1.00 70.34 C ATOM 466 C PRO A 32 -6.600 -0.798 1.480 1.00 24.40 C ATOM 467 O PRO A 32 -6.879 -0.419 2.616 1.00 54.10 O ATOM 468 CB PRO A 32 -8.850 -1.729 0.670 1.00 24.11 C ATOM 469 CG PRO A 32 -9.489 -2.300 1.903 1.00 4.12 C ATOM 470 CD PRO A 32 -8.680 -3.539 2.240 1.00 14.33 C ATOM 0 HA PRO A 32 -6.807 -2.166 -0.095 1.00 70.34 H new ATOM 0 HB2 PRO A 32 -9.048 -0.661 0.580 1.00 24.11 H new ATOM 0 HB3 PRO A 32 -9.238 -2.202 -0.232 1.00 24.11 H new ATOM 0 HG2 PRO A 32 -9.469 -1.583 2.724 1.00 4.12 H new ATOM 0 HG3 PRO A 32 -10.535 -2.550 1.724 1.00 4.12 H new ATOM 0 HD2 PRO A 32 -8.659 -3.725 3.314 1.00 14.33 H new ATOM 0 HD3 PRO A 32 -9.097 -4.430 1.771 1.00 14.33 H new ATOM 478 N VAL A 33 -5.649 -0.215 0.727 1.00 52.10 N ATOM 479 CA VAL A 33 -4.862 0.963 1.138 1.00 24.42 C ATOM 480 C VAL A 33 -4.968 2.080 0.072 1.00 42.44 C ATOM 481 O VAL A 33 -5.330 1.825 -1.086 1.00 75.23 O ATOM 482 CB VAL A 33 -3.339 0.596 1.362 1.00 32.21 C ATOM 483 CG1 VAL A 33 -3.160 -0.362 2.565 1.00 15.14 C ATOM 484 CG2 VAL A 33 -2.692 0.011 0.075 1.00 32.13 C ATOM 0 H VAL A 33 -5.401 -0.556 -0.202 1.00 52.10 H new ATOM 0 HA VAL A 33 -5.274 1.316 2.083 1.00 24.42 H new ATOM 0 HB VAL A 33 -2.816 1.523 1.596 1.00 32.21 H new ATOM 0 HG11 VAL A 33 -2.102 -0.594 2.691 1.00 15.14 H new ATOM 0 HG12 VAL A 33 -3.537 0.115 3.469 1.00 15.14 H new ATOM 0 HG13 VAL A 33 -3.714 -1.283 2.383 1.00 15.14 H new ATOM 0 HG21 VAL A 33 -1.647 -0.228 0.270 1.00 32.13 H new ATOM 0 HG22 VAL A 33 -3.223 -0.894 -0.220 1.00 32.13 H new ATOM 0 HG23 VAL A 33 -2.753 0.745 -0.729 1.00 32.13 H new ATOM 494 N CYS A 34 -4.648 3.315 0.491 1.00 71.23 N ATOM 495 CA CYS A 34 -4.545 4.490 -0.398 1.00 22.51 C ATOM 496 C CYS A 34 -3.370 4.336 -1.388 1.00 34.14 C ATOM 497 O CYS A 34 -2.436 3.559 -1.120 1.00 22.13 O ATOM 498 CB CYS A 34 -4.339 5.738 0.478 1.00 15.24 C ATOM 499 SG CYS A 34 -2.979 5.527 1.669 1.00 33.42 S ATOM 0 H CYS A 34 -4.451 3.531 1.468 1.00 71.23 H new ATOM 0 HA CYS A 34 -5.459 4.583 -0.985 1.00 22.51 H new ATOM 0 HB2 CYS A 34 -4.131 6.597 -0.160 1.00 15.24 H new ATOM 0 HB3 CYS A 34 -5.261 5.957 1.017 1.00 15.24 H new ATOM 0 HG CYS A 34 -2.400 4.381 1.467 1.00 33.42 H new ATOM 504 N ASN A 35 -3.395 5.103 -2.513 1.00 60.41 N ATOM 505 CA ASN A 35 -2.316 5.046 -3.530 1.00 70.12 C ATOM 506 C ASN A 35 -0.969 5.507 -2.962 1.00 45.15 C ATOM 507 O ASN A 35 0.057 5.003 -3.366 1.00 43.24 O ATOM 508 CB ASN A 35 -2.647 5.840 -4.831 1.00 63.24 C ATOM 509 CG ASN A 35 -2.916 7.347 -4.684 1.00 30.40 C ATOM 510 OD1 ASN A 35 -2.560 7.990 -3.697 1.00 44.24 O ATOM 511 ND2 ASN A 35 -3.511 7.932 -5.715 1.00 44.22 N ATOM 0 H ASN A 35 -4.143 5.760 -2.734 1.00 60.41 H new ATOM 0 HA ASN A 35 -2.241 3.994 -3.805 1.00 70.12 H new ATOM 0 HB2 ASN A 35 -1.817 5.711 -5.526 1.00 63.24 H new ATOM 0 HB3 ASN A 35 -3.523 5.384 -5.292 1.00 63.24 H new ATOM 0 HD21 ASN A 35 -3.683 8.937 -5.701 1.00 44.22 H new ATOM 0 HD22 ASN A 35 -3.797 7.377 -6.521 1.00 44.22 H new ATOM 518 N ALA A 36 -0.995 6.439 -1.983 1.00 74.31 N ATOM 519 CA ALA A 36 0.225 6.952 -1.318 1.00 41.25 C ATOM 520 C ALA A 36 1.029 5.806 -0.647 1.00 72.24 C ATOM 521 O ALA A 36 2.261 5.810 -0.655 1.00 45.42 O ATOM 522 CB ALA A 36 -0.156 8.035 -0.296 1.00 70.33 C ATOM 0 H ALA A 36 -1.858 6.855 -1.633 1.00 74.31 H new ATOM 0 HA ALA A 36 0.872 7.396 -2.075 1.00 41.25 H new ATOM 0 HB1 ALA A 36 0.745 8.409 0.191 1.00 70.33 H new ATOM 0 HB2 ALA A 36 -0.660 8.856 -0.806 1.00 70.33 H new ATOM 0 HB3 ALA A 36 -0.823 7.609 0.454 1.00 70.33 H new ATOM 528 N CYS A 37 0.298 4.824 -0.087 1.00 74.31 N ATOM 529 CA CYS A 37 0.882 3.641 0.579 1.00 34.55 C ATOM 530 C CYS A 37 1.154 2.504 -0.435 1.00 35.23 C ATOM 531 O CYS A 37 2.138 1.767 -0.306 1.00 54.44 O ATOM 532 CB CYS A 37 -0.070 3.181 1.704 1.00 3.30 C ATOM 533 SG CYS A 37 -0.458 4.515 2.896 1.00 71.21 S ATOM 0 H CYS A 37 -0.722 4.828 -0.083 1.00 74.31 H new ATOM 0 HA CYS A 37 1.845 3.908 1.014 1.00 34.55 H new ATOM 0 HB2 CYS A 37 -0.996 2.814 1.262 1.00 3.30 H new ATOM 0 HB3 CYS A 37 0.382 2.344 2.237 1.00 3.30 H new ATOM 0 HG CYS A 37 -1.522 5.151 2.504 1.00 71.21 H new ATOM 538 N GLY A 38 0.262 2.391 -1.438 1.00 23.41 N ATOM 539 CA GLY A 38 0.318 1.329 -2.447 1.00 3.42 C ATOM 540 C GLY A 38 1.466 1.498 -3.443 1.00 44.11 C ATOM 541 O GLY A 38 2.029 0.504 -3.920 1.00 50.11 O ATOM 0 H GLY A 38 -0.517 3.037 -1.567 1.00 23.41 H new ATOM 0 HA2 GLY A 38 0.420 0.367 -1.946 1.00 3.42 H new ATOM 0 HA3 GLY A 38 -0.626 1.306 -2.992 1.00 3.42 H new ATOM 545 N LEU A 39 1.786 2.766 -3.769 1.00 55.44 N ATOM 546 CA LEU A 39 2.933 3.136 -4.624 1.00 43.20 C ATOM 547 C LEU A 39 4.239 2.911 -3.853 1.00 71.11 C ATOM 548 O LEU A 39 5.217 2.427 -4.412 1.00 13.14 O ATOM 549 CB LEU A 39 2.839 4.630 -5.060 1.00 62.41 C ATOM 550 CG LEU A 39 1.658 5.007 -6.016 1.00 74.24 C ATOM 551 CD1 LEU A 39 1.504 6.537 -6.133 1.00 71.13 C ATOM 552 CD2 LEU A 39 1.842 4.376 -7.406 1.00 52.14 C ATOM 0 H LEU A 39 1.250 3.571 -3.443 1.00 55.44 H new ATOM 0 HA LEU A 39 2.916 2.511 -5.517 1.00 43.20 H new ATOM 0 HB2 LEU A 39 2.760 5.243 -4.162 1.00 62.41 H new ATOM 0 HB3 LEU A 39 3.774 4.902 -5.550 1.00 62.41 H new ATOM 0 HG LEU A 39 0.744 4.604 -5.580 1.00 74.24 H new ATOM 0 HD11 LEU A 39 0.676 6.769 -6.803 1.00 71.13 H new ATOM 0 HD12 LEU A 39 1.303 6.959 -5.148 1.00 71.13 H new ATOM 0 HD13 LEU A 39 2.424 6.966 -6.530 1.00 71.13 H new ATOM 0 HD21 LEU A 39 1.006 4.656 -8.046 1.00 52.14 H new ATOM 0 HD22 LEU A 39 2.773 4.733 -7.847 1.00 52.14 H new ATOM 0 HD23 LEU A 39 1.878 3.291 -7.311 1.00 52.14 H new ATOM 564 N TYR A 40 4.208 3.265 -2.551 1.00 31.31 N ATOM 565 CA TYR A 40 5.371 3.176 -1.650 1.00 44.24 C ATOM 566 C TYR A 40 5.789 1.702 -1.471 1.00 2.11 C ATOM 567 O TYR A 40 6.975 1.402 -1.344 1.00 3.00 O ATOM 568 CB TYR A 40 5.033 3.840 -0.281 1.00 14.33 C ATOM 569 CG TYR A 40 6.258 4.336 0.516 1.00 51.10 C ATOM 570 CD1 TYR A 40 6.973 3.496 1.375 1.00 72.12 C ATOM 571 CD2 TYR A 40 6.688 5.664 0.403 1.00 65.34 C ATOM 572 CE1 TYR A 40 8.066 3.959 2.085 1.00 32.31 C ATOM 573 CE2 TYR A 40 7.776 6.128 1.109 1.00 31.35 C ATOM 574 CZ TYR A 40 8.463 5.274 1.949 1.00 31.12 C ATOM 575 OH TYR A 40 9.554 5.741 2.655 1.00 51.22 O ATOM 0 H TYR A 40 3.369 3.623 -2.095 1.00 31.31 H new ATOM 0 HA TYR A 40 6.212 3.713 -2.088 1.00 44.24 H new ATOM 0 HB2 TYR A 40 4.365 4.684 -0.457 1.00 14.33 H new ATOM 0 HB3 TYR A 40 4.486 3.122 0.330 1.00 14.33 H new ATOM 0 HD1 TYR A 40 6.666 2.466 1.486 1.00 72.12 H new ATOM 0 HD2 TYR A 40 6.156 6.338 -0.251 1.00 65.34 H new ATOM 0 HE1 TYR A 40 8.606 3.295 2.743 1.00 32.31 H new ATOM 0 HE2 TYR A 40 8.091 7.156 1.006 1.00 31.35 H new ATOM 0 HH TYR A 40 9.699 6.687 2.444 1.00 51.22 H new ATOM 585 N MET A 41 4.785 0.796 -1.465 1.00 3.04 N ATOM 586 CA MET A 41 5.010 -0.664 -1.400 1.00 63.21 C ATOM 587 C MET A 41 5.443 -1.220 -2.768 1.00 43.44 C ATOM 588 O MET A 41 6.265 -2.138 -2.839 1.00 50.14 O ATOM 589 CB MET A 41 3.735 -1.391 -0.882 1.00 23.22 C ATOM 590 CG MET A 41 3.802 -2.934 -0.919 1.00 3.54 C ATOM 591 SD MET A 41 2.458 -3.726 -0.011 1.00 74.43 S ATOM 592 CE MET A 41 2.915 -3.344 1.683 1.00 22.20 C ATOM 0 H MET A 41 3.800 1.056 -1.505 1.00 3.04 H new ATOM 0 HA MET A 41 5.820 -0.851 -0.695 1.00 63.21 H new ATOM 0 HB2 MET A 41 3.547 -1.075 0.144 1.00 23.22 H new ATOM 0 HB3 MET A 41 2.882 -1.065 -1.477 1.00 23.22 H new ATOM 0 HG2 MET A 41 3.777 -3.268 -1.956 1.00 3.54 H new ATOM 0 HG3 MET A 41 4.755 -3.260 -0.502 1.00 3.54 H new ATOM 0 HE1 MET A 41 2.373 -4.001 2.363 1.00 22.20 H new ATOM 0 HE2 MET A 41 3.987 -3.492 1.813 1.00 22.20 H new ATOM 0 HE3 MET A 41 2.663 -2.307 1.903 1.00 22.20 H new ATOM 602 N LYS A 42 4.891 -0.649 -3.850 1.00 12.34 N ATOM 603 CA LYS A 42 5.213 -1.072 -5.231 1.00 45.25 C ATOM 604 C LYS A 42 6.677 -0.709 -5.592 1.00 65.04 C ATOM 605 O LYS A 42 7.321 -1.393 -6.396 1.00 34.25 O ATOM 606 CB LYS A 42 4.210 -0.420 -6.225 1.00 2.31 C ATOM 607 CG LYS A 42 4.284 -0.956 -7.676 1.00 41.40 C ATOM 608 CD LYS A 42 3.948 -2.466 -7.771 1.00 52.04 C ATOM 609 CE LYS A 42 4.059 -3.019 -9.199 1.00 43.14 C ATOM 610 NZ LYS A 42 3.803 -4.486 -9.243 1.00 10.31 N ATOM 0 H LYS A 42 4.214 0.113 -3.799 1.00 12.34 H new ATOM 0 HA LYS A 42 5.119 -2.156 -5.302 1.00 45.25 H new ATOM 0 HB2 LYS A 42 3.198 -0.572 -5.849 1.00 2.31 H new ATOM 0 HB3 LYS A 42 4.386 0.656 -6.242 1.00 2.31 H new ATOM 0 HG2 LYS A 42 3.592 -0.393 -8.303 1.00 41.40 H new ATOM 0 HG3 LYS A 42 5.285 -0.785 -8.072 1.00 41.40 H new ATOM 0 HD2 LYS A 42 4.620 -3.023 -7.119 1.00 52.04 H new ATOM 0 HD3 LYS A 42 2.936 -2.631 -7.402 1.00 52.04 H new ATOM 0 HE2 LYS A 42 3.346 -2.506 -9.844 1.00 43.14 H new ATOM 0 HE3 LYS A 42 5.054 -2.811 -9.594 1.00 43.14 H new ATOM 0 HZ1 LYS A 42 3.887 -4.824 -10.223 1.00 10.31 H new ATOM 0 HZ2 LYS A 42 4.499 -4.978 -8.647 1.00 10.31 H new ATOM 0 HZ3 LYS A 42 2.845 -4.682 -8.890 1.00 10.31 H new ATOM 624 N LEU A 43 7.187 0.369 -4.966 1.00 1.10 N ATOM 625 CA LEU A 43 8.564 0.853 -5.148 1.00 31.20 C ATOM 626 C LEU A 43 9.524 0.188 -4.139 1.00 63.42 C ATOM 627 O LEU A 43 10.440 -0.546 -4.522 1.00 24.15 O ATOM 628 CB LEU A 43 8.598 2.401 -4.975 1.00 54.43 C ATOM 629 CG LEU A 43 7.886 3.245 -6.083 1.00 30.11 C ATOM 630 CD1 LEU A 43 7.837 4.745 -5.703 1.00 51.51 C ATOM 631 CD2 LEU A 43 8.561 3.039 -7.458 1.00 73.24 C ATOM 0 H LEU A 43 6.645 0.934 -4.312 1.00 1.10 H new ATOM 0 HA LEU A 43 8.894 0.589 -6.153 1.00 31.20 H new ATOM 0 HB2 LEU A 43 8.144 2.647 -4.015 1.00 54.43 H new ATOM 0 HB3 LEU A 43 9.640 2.715 -4.924 1.00 54.43 H new ATOM 0 HG LEU A 43 6.858 2.891 -6.160 1.00 30.11 H new ATOM 0 HD11 LEU A 43 7.336 5.304 -6.493 1.00 51.51 H new ATOM 0 HD12 LEU A 43 7.288 4.866 -4.769 1.00 51.51 H new ATOM 0 HD13 LEU A 43 8.852 5.122 -5.579 1.00 51.51 H new ATOM 0 HD21 LEU A 43 8.046 3.637 -8.209 1.00 73.24 H new ATOM 0 HD22 LEU A 43 9.605 3.348 -7.401 1.00 73.24 H new ATOM 0 HD23 LEU A 43 8.509 1.986 -7.735 1.00 73.24 H new ATOM 643 N HIS A 44 9.274 0.432 -2.841 1.00 14.13 N ATOM 644 CA HIS A 44 10.241 0.153 -1.750 1.00 74.41 C ATOM 645 C HIS A 44 9.903 -1.130 -0.969 1.00 72.23 C ATOM 646 O HIS A 44 10.640 -1.505 -0.048 1.00 32.33 O ATOM 647 CB HIS A 44 10.298 1.383 -0.799 1.00 10.04 C ATOM 648 CG HIS A 44 10.652 2.663 -1.517 1.00 52.30 C ATOM 649 ND1 HIS A 44 11.875 2.850 -2.123 1.00 35.14 N ATOM 650 CD2 HIS A 44 9.928 3.778 -1.792 1.00 70.15 C ATOM 651 CE1 HIS A 44 11.885 4.011 -2.745 1.00 12.51 C ATOM 652 NE2 HIS A 44 10.719 4.590 -2.562 1.00 2.54 N ATOM 0 H HIS A 44 8.394 0.830 -2.512 1.00 14.13 H new ATOM 0 HA HIS A 44 11.219 -0.017 -2.200 1.00 74.41 H new ATOM 0 HB2 HIS A 44 9.332 1.502 -0.309 1.00 10.04 H new ATOM 0 HB3 HIS A 44 11.032 1.197 -0.015 1.00 10.04 H new ATOM 0 HD2 HIS A 44 8.920 3.986 -1.466 1.00 70.15 H new ATOM 0 HE1 HIS A 44 12.711 4.418 -3.309 1.00 12.51 H new ATOM 0 HE2 HIS A 44 10.446 5.500 -2.934 1.00 2.54 H new ATOM 661 N GLY A 45 8.787 -1.792 -1.325 1.00 53.30 N ATOM 662 CA GLY A 45 8.384 -3.054 -0.689 1.00 63.32 C ATOM 663 C GLY A 45 7.484 -2.866 0.532 1.00 24.00 C ATOM 664 O GLY A 45 6.562 -3.657 0.755 1.00 12.25 O ATOM 0 H GLY A 45 8.148 -1.470 -2.052 1.00 53.30 H new ATOM 0 HA2 GLY A 45 7.863 -3.670 -1.422 1.00 63.32 H new ATOM 0 HA3 GLY A 45 9.278 -3.602 -0.390 1.00 63.32 H new ATOM 668 N VAL A 46 7.771 -1.829 1.330 1.00 74.43 N ATOM 669 CA VAL A 46 7.044 -1.535 2.583 1.00 62.22 C ATOM 670 C VAL A 46 5.967 -0.449 2.354 1.00 22.13 C ATOM 671 O VAL A 46 6.091 0.331 1.407 1.00 75.14 O ATOM 672 CB VAL A 46 8.054 -1.072 3.699 1.00 63.35 C ATOM 673 CG1 VAL A 46 9.136 -2.148 3.936 1.00 3.32 C ATOM 674 CG2 VAL A 46 8.704 0.298 3.369 1.00 70.52 C ATOM 0 H VAL A 46 8.517 -1.164 1.128 1.00 74.43 H new ATOM 0 HA VAL A 46 6.545 -2.447 2.911 1.00 62.22 H new ATOM 0 HB VAL A 46 7.482 -0.943 4.618 1.00 63.35 H new ATOM 0 HG11 VAL A 46 9.823 -1.808 4.711 1.00 3.32 H new ATOM 0 HG12 VAL A 46 8.662 -3.077 4.253 1.00 3.32 H new ATOM 0 HG13 VAL A 46 9.687 -2.319 3.011 1.00 3.32 H new ATOM 0 HG21 VAL A 46 9.393 0.576 4.167 1.00 70.52 H new ATOM 0 HG22 VAL A 46 9.250 0.225 2.428 1.00 70.52 H new ATOM 0 HG23 VAL A 46 7.927 1.057 3.280 1.00 70.52 H new ATOM 684 N PRO A 47 4.899 -0.356 3.222 1.00 23.31 N ATOM 685 CA PRO A 47 3.895 0.719 3.113 1.00 23.24 C ATOM 686 C PRO A 47 4.429 2.046 3.698 1.00 71.12 C ATOM 687 O PRO A 47 5.564 2.110 4.192 1.00 14.43 O ATOM 688 CB PRO A 47 2.666 0.173 3.907 1.00 53.34 C ATOM 689 CG PRO A 47 3.107 -1.111 4.583 1.00 14.50 C ATOM 690 CD PRO A 47 4.611 -1.245 4.381 1.00 62.41 C ATOM 0 HA PRO A 47 3.638 0.955 2.080 1.00 23.24 H new ATOM 0 HB2 PRO A 47 2.330 0.901 4.645 1.00 53.34 H new ATOM 0 HB3 PRO A 47 1.826 -0.013 3.237 1.00 53.34 H new ATOM 0 HG2 PRO A 47 2.864 -1.087 5.645 1.00 14.50 H new ATOM 0 HG3 PRO A 47 2.585 -1.967 4.156 1.00 14.50 H new ATOM 0 HD2 PRO A 47 5.162 -0.935 5.269 1.00 62.41 H new ATOM 0 HD3 PRO A 47 4.896 -2.276 4.173 1.00 62.41 H new ATOM 698 N ARG A 48 3.594 3.095 3.635 1.00 24.33 N ATOM 699 CA ARG A 48 3.959 4.450 4.102 1.00 41.34 C ATOM 700 C ARG A 48 3.851 4.521 5.650 1.00 21.13 C ATOM 701 O ARG A 48 2.736 4.446 6.175 1.00 75.22 O ATOM 702 CB ARG A 48 3.045 5.529 3.421 1.00 51.43 C ATOM 703 CG ARG A 48 3.808 6.658 2.694 1.00 51.15 C ATOM 704 CD ARG A 48 2.857 7.700 2.093 1.00 23.44 C ATOM 705 NE ARG A 48 3.567 8.742 1.342 1.00 51.42 N ATOM 706 CZ ARG A 48 3.102 9.976 1.089 1.00 74.02 C ATOM 707 NH1 ARG A 48 1.911 10.374 1.541 1.00 3.52 N ATOM 708 NH2 ARG A 48 3.846 10.812 0.385 1.00 43.11 N ATOM 0 H ARG A 48 2.647 3.032 3.260 1.00 24.33 H new ATOM 0 HA ARG A 48 4.990 4.660 3.819 1.00 41.34 H new ATOM 0 HB2 ARG A 48 2.391 5.031 2.705 1.00 51.43 H new ATOM 0 HB3 ARG A 48 2.404 5.974 4.182 1.00 51.43 H new ATOM 0 HG2 ARG A 48 4.486 7.147 3.394 1.00 51.15 H new ATOM 0 HG3 ARG A 48 4.423 6.229 1.903 1.00 51.15 H new ATOM 0 HD2 ARG A 48 2.147 7.201 1.433 1.00 23.44 H new ATOM 0 HD3 ARG A 48 2.279 8.163 2.892 1.00 23.44 H new ATOM 0 HE ARG A 48 4.492 8.509 0.982 1.00 51.42 H new ATOM 0 HH11 ARG A 48 1.335 9.736 2.090 1.00 3.52 H new ATOM 0 HH12 ARG A 48 1.577 11.316 1.337 1.00 3.52 H new ATOM 0 HH21 ARG A 48 4.760 10.516 0.042 1.00 43.11 H new ATOM 0 HH22 ARG A 48 3.506 11.753 0.185 1.00 43.11 H new ATOM 722 N PRO A 49 4.995 4.664 6.404 1.00 1.24 N ATOM 723 CA PRO A 49 4.974 4.712 7.890 1.00 0.33 C ATOM 724 C PRO A 49 4.344 6.025 8.410 1.00 70.10 C ATOM 725 O PRO A 49 4.674 7.106 7.915 1.00 3.55 O ATOM 726 CB PRO A 49 6.483 4.587 8.285 1.00 63.34 C ATOM 727 CG PRO A 49 7.208 4.216 7.014 1.00 25.42 C ATOM 728 CD PRO A 49 6.384 4.801 5.890 1.00 61.24 C ATOM 0 HA PRO A 49 4.363 3.924 8.329 1.00 0.33 H new ATOM 0 HB2 PRO A 49 6.860 5.525 8.692 1.00 63.34 H new ATOM 0 HB3 PRO A 49 6.625 3.827 9.053 1.00 63.34 H new ATOM 0 HG2 PRO A 49 8.221 4.619 7.008 1.00 25.42 H new ATOM 0 HG3 PRO A 49 7.295 3.134 6.914 1.00 25.42 H new ATOM 0 HD2 PRO A 49 6.644 5.842 5.695 1.00 61.24 H new ATOM 0 HD3 PRO A 49 6.527 4.257 4.956 1.00 61.24 H new ATOM 736 N LEU A 50 3.423 5.923 9.389 1.00 21.23 N ATOM 737 CA LEU A 50 2.724 7.090 9.967 1.00 72.45 C ATOM 738 C LEU A 50 3.584 7.750 11.067 1.00 5.43 C ATOM 739 O LEU A 50 3.278 7.627 12.264 1.00 41.20 O ATOM 740 CB LEU A 50 1.337 6.673 10.536 1.00 33.34 C ATOM 741 CG LEU A 50 0.324 6.028 9.540 1.00 1.23 C ATOM 742 CD1 LEU A 50 -0.984 5.666 10.265 1.00 35.34 C ATOM 743 CD2 LEU A 50 0.052 6.940 8.320 1.00 43.01 C ATOM 0 H LEU A 50 3.143 5.033 9.801 1.00 21.23 H new ATOM 0 HA LEU A 50 2.564 7.819 9.173 1.00 72.45 H new ATOM 0 HB2 LEU A 50 1.504 5.969 11.352 1.00 33.34 H new ATOM 0 HB3 LEU A 50 0.869 7.557 10.969 1.00 33.34 H new ATOM 0 HG LEU A 50 0.773 5.112 9.157 1.00 1.23 H new ATOM 0 HD11 LEU A 50 -1.680 5.217 9.557 1.00 35.34 H new ATOM 0 HD12 LEU A 50 -0.772 4.957 11.065 1.00 35.34 H new ATOM 0 HD13 LEU A 50 -1.427 6.568 10.688 1.00 35.34 H new ATOM 0 HD21 LEU A 50 -0.658 6.452 7.652 1.00 43.01 H new ATOM 0 HD22 LEU A 50 -0.362 7.889 8.660 1.00 43.01 H new ATOM 0 HD23 LEU A 50 0.985 7.122 7.787 1.00 43.01 H new