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 19 THR OG1 : rot -40:sc= 0.585 USER MOD Set 1.2: A 20 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 13 CYS SG : rot -151:sc= -1.68! USER MOD Set 2.2: A 16 CYS SG : rot -142:sc= -4.41! USER MOD Set 2.3: A 34 CYS SG : rot -98:sc= -1.22! USER MOD Set 2.4: A 37 CYS SG : rot 125:sc= -3.07! USER MOD Single : A 12 SER OG : rot 180:sc= -0.0173 USER MOD Single : A 15 ASN : amide:sc= 0.563 K(o=0.56,f=-0.5) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -3.78! C(o=-3.8!,f=-4!) USER MOD Single : A 35 ASN : amide:sc= 0.671 K(o=0.67,f=-6.1!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 160:sc= -0.0458 (180deg=-0.611) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 151 N LEU A 11 -14.408 3.234 2.252 1.00 22.14 N ATOM 152 CA LEU A 11 -13.335 2.381 2.783 1.00 10.15 C ATOM 153 C LEU A 11 -12.350 3.233 3.605 1.00 72.15 C ATOM 154 O LEU A 11 -12.381 4.473 3.552 1.00 41.43 O ATOM 155 CB LEU A 11 -12.583 1.664 1.623 1.00 51.40 C ATOM 156 CG LEU A 11 -13.441 0.781 0.671 1.00 4.24 C ATOM 157 CD1 LEU A 11 -12.585 0.205 -0.475 1.00 63.33 C ATOM 158 CD2 LEU A 11 -14.168 -0.339 1.440 1.00 63.22 C ATOM 0 HA LEU A 11 -13.778 1.622 3.428 1.00 10.15 H new ATOM 0 HB2 LEU A 11 -12.082 2.423 1.023 1.00 51.40 H new ATOM 0 HB3 LEU A 11 -11.805 1.037 2.059 1.00 51.40 H new ATOM 0 HG LEU A 11 -14.204 1.422 0.229 1.00 4.24 H new ATOM 0 HD11 LEU A 11 -13.211 -0.408 -1.124 1.00 63.33 H new ATOM 0 HD12 LEU A 11 -12.153 1.022 -1.053 1.00 63.33 H new ATOM 0 HD13 LEU A 11 -11.785 -0.407 -0.059 1.00 63.33 H new ATOM 0 HD21 LEU A 11 -14.757 -0.935 0.743 1.00 63.22 H new ATOM 0 HD22 LEU A 11 -13.435 -0.977 1.933 1.00 63.22 H new ATOM 0 HD23 LEU A 11 -14.827 0.102 2.188 1.00 63.22 H new ATOM 170 N SER A 12 -11.467 2.552 4.343 1.00 52.43 N ATOM 171 CA SER A 12 -10.357 3.179 5.070 1.00 10.14 C ATOM 172 C SER A 12 -9.042 2.556 4.592 1.00 11.40 C ATOM 173 O SER A 12 -8.982 1.341 4.397 1.00 54.13 O ATOM 174 CB SER A 12 -10.504 2.981 6.601 1.00 54.31 C ATOM 175 OG SER A 12 -11.698 3.562 7.099 1.00 35.32 O ATOM 0 H SER A 12 -11.503 1.539 4.454 1.00 52.43 H new ATOM 0 HA SER A 12 -10.365 4.250 4.870 1.00 10.14 H new ATOM 0 HB2 SER A 12 -10.496 1.916 6.831 1.00 54.31 H new ATOM 0 HB3 SER A 12 -9.646 3.424 7.108 1.00 54.31 H new ATOM 0 HG SER A 12 -11.755 3.415 8.066 1.00 35.32 H new ATOM 181 N CYS A 13 -8.013 3.405 4.369 1.00 64.21 N ATOM 182 CA CYS A 13 -6.631 2.950 4.103 1.00 24.13 C ATOM 183 C CYS A 13 -6.156 2.098 5.284 1.00 45.22 C ATOM 184 O CYS A 13 -6.080 2.599 6.405 1.00 3.32 O ATOM 185 CB CYS A 13 -5.700 4.170 3.887 1.00 45.10 C ATOM 186 SG CYS A 13 -3.952 3.760 3.556 1.00 11.20 S ATOM 0 H CYS A 13 -8.117 4.420 4.368 1.00 64.21 H new ATOM 0 HA CYS A 13 -6.605 2.347 3.195 1.00 24.13 H new ATOM 0 HB2 CYS A 13 -6.084 4.757 3.053 1.00 45.10 H new ATOM 0 HB3 CYS A 13 -5.747 4.805 4.772 1.00 45.10 H new ATOM 0 HG CYS A 13 -3.191 4.722 3.987 1.00 11.20 H new ATOM 191 N ALA A 14 -5.867 0.816 5.044 1.00 20.50 N ATOM 192 CA ALA A 14 -5.470 -0.142 6.103 1.00 3.14 C ATOM 193 C ALA A 14 -3.969 -0.005 6.457 1.00 72.45 C ATOM 194 O ALA A 14 -3.205 -0.983 6.443 1.00 12.23 O ATOM 195 CB ALA A 14 -5.826 -1.561 5.645 1.00 74.35 C ATOM 0 H ALA A 14 -5.899 0.404 4.112 1.00 20.50 H new ATOM 0 HA ALA A 14 -6.018 0.081 7.019 1.00 3.14 H new ATOM 0 HB1 ALA A 14 -5.538 -2.275 6.417 1.00 74.35 H new ATOM 0 HB2 ALA A 14 -6.900 -1.628 5.470 1.00 74.35 H new ATOM 0 HB3 ALA A 14 -5.293 -1.790 4.722 1.00 74.35 H new ATOM 201 N ASN A 15 -3.586 1.239 6.785 1.00 42.33 N ATOM 202 CA ASN A 15 -2.242 1.623 7.200 1.00 30.04 C ATOM 203 C ASN A 15 -2.319 3.078 7.707 1.00 4.34 C ATOM 204 O ASN A 15 -2.440 3.308 8.905 1.00 20.14 O ATOM 205 CB ASN A 15 -1.203 1.471 6.043 1.00 35.42 C ATOM 206 CG ASN A 15 0.226 1.748 6.504 1.00 35.04 C ATOM 207 OD1 ASN A 15 0.923 0.858 6.979 1.00 12.24 O ATOM 208 ND2 ASN A 15 0.671 2.989 6.384 1.00 73.32 N ATOM 0 H ASN A 15 -4.232 2.028 6.765 1.00 42.33 H new ATOM 0 HA ASN A 15 -1.893 0.960 7.992 1.00 30.04 H new ATOM 0 HB2 ASN A 15 -1.261 0.461 5.636 1.00 35.42 H new ATOM 0 HB3 ASN A 15 -1.460 2.156 5.235 1.00 35.42 H new ATOM 0 HD21 ASN A 15 1.615 3.224 6.690 1.00 73.32 H new ATOM 0 HD22 ASN A 15 0.070 3.710 5.985 1.00 73.32 H new ATOM 215 N CYS A 16 -2.356 4.050 6.763 1.00 62.44 N ATOM 216 CA CYS A 16 -2.331 5.498 7.096 1.00 32.01 C ATOM 217 C CYS A 16 -3.728 6.008 7.506 1.00 23.04 C ATOM 218 O CYS A 16 -3.838 7.081 8.127 1.00 75.04 O ATOM 219 CB CYS A 16 -1.785 6.319 5.900 1.00 52.24 C ATOM 220 SG CYS A 16 -2.822 6.237 4.397 1.00 52.24 S ATOM 0 H CYS A 16 -2.403 3.858 5.762 1.00 62.44 H new ATOM 0 HA CYS A 16 -1.665 5.631 7.949 1.00 32.01 H new ATOM 0 HB2 CYS A 16 -1.688 7.361 6.204 1.00 52.24 H new ATOM 0 HB3 CYS A 16 -0.784 5.963 5.657 1.00 52.24 H new ATOM 0 HG CYS A 16 -2.059 6.190 3.345 1.00 52.24 H new ATOM 225 N GLN A 17 -4.788 5.246 7.111 1.00 22.53 N ATOM 226 CA GLN A 17 -6.196 5.477 7.539 1.00 53.12 C ATOM 227 C GLN A 17 -6.722 6.857 7.101 1.00 74.44 C ATOM 228 O GLN A 17 -7.614 7.426 7.730 1.00 54.55 O ATOM 229 CB GLN A 17 -6.308 5.232 9.073 1.00 54.24 C ATOM 230 CG GLN A 17 -5.901 3.798 9.492 1.00 23.32 C ATOM 231 CD GLN A 17 -5.722 3.616 10.999 1.00 34.11 C ATOM 232 OE1 GLN A 17 -6.670 3.286 11.724 1.00 73.21 O ATOM 233 NE2 GLN A 17 -4.499 3.805 11.477 1.00 3.11 N ATOM 0 H GLN A 17 -4.687 4.449 6.482 1.00 22.53 H new ATOM 0 HA GLN A 17 -6.847 4.763 7.033 1.00 53.12 H new ATOM 0 HB2 GLN A 17 -5.676 5.950 9.596 1.00 54.24 H new ATOM 0 HB3 GLN A 17 -7.334 5.419 9.391 1.00 54.24 H new ATOM 0 HG2 GLN A 17 -6.660 3.099 9.140 1.00 23.32 H new ATOM 0 HG3 GLN A 17 -4.969 3.535 8.992 1.00 23.32 H new ATOM 0 HE21 GLN A 17 -3.742 4.077 10.849 1.00 3.11 H new ATOM 0 HE22 GLN A 17 -4.315 3.679 12.472 1.00 3.11 H new ATOM 242 N THR A 18 -6.185 7.357 5.965 1.00 2.23 N ATOM 243 CA THR A 18 -6.550 8.679 5.404 1.00 52.44 C ATOM 244 C THR A 18 -8.018 8.717 4.937 1.00 12.24 C ATOM 245 O THR A 18 -8.636 9.780 4.976 1.00 44.41 O ATOM 246 CB THR A 18 -5.592 9.098 4.227 1.00 42.50 C ATOM 247 OG1 THR A 18 -5.879 10.436 3.782 1.00 53.11 O ATOM 248 CG2 THR A 18 -5.679 8.133 3.022 1.00 40.51 C ATOM 0 H THR A 18 -5.488 6.857 5.412 1.00 2.23 H new ATOM 0 HA THR A 18 -6.432 9.402 6.212 1.00 52.44 H new ATOM 0 HB THR A 18 -4.579 9.052 4.627 1.00 42.50 H new ATOM 0 HG1 THR A 18 -5.271 10.675 3.052 1.00 53.11 H new ATOM 0 HG21 THR A 18 -4.999 8.467 2.238 1.00 40.51 H new ATOM 0 HG22 THR A 18 -5.401 7.128 3.340 1.00 40.51 H new ATOM 0 HG23 THR A 18 -6.699 8.122 2.637 1.00 40.51 H new ATOM 256 N THR A 19 -8.530 7.532 4.524 1.00 13.43 N ATOM 257 CA THR A 19 -9.907 7.289 4.017 1.00 53.21 C ATOM 258 C THR A 19 -10.212 8.054 2.703 1.00 31.32 C ATOM 259 O THR A 19 -10.413 7.440 1.647 1.00 72.31 O ATOM 260 CB THR A 19 -11.040 7.550 5.086 1.00 52.03 C ATOM 261 OG1 THR A 19 -11.183 8.951 5.372 1.00 63.03 O ATOM 262 CG2 THR A 19 -10.779 6.799 6.404 1.00 51.12 C ATOM 0 H THR A 19 -7.970 6.679 4.535 1.00 13.43 H new ATOM 0 HA THR A 19 -9.922 6.222 3.796 1.00 53.21 H new ATOM 0 HB THR A 19 -11.962 7.173 4.643 1.00 52.03 H new ATOM 0 HG1 THR A 19 -10.298 9.369 5.410 1.00 63.03 H new ATOM 0 HG21 THR A 19 -11.584 7.009 7.108 1.00 51.12 H new ATOM 0 HG22 THR A 19 -10.737 5.727 6.210 1.00 51.12 H new ATOM 0 HG23 THR A 19 -9.831 7.128 6.829 1.00 51.12 H new ATOM 270 N THR A 20 -10.249 9.395 2.789 1.00 52.02 N ATOM 271 CA THR A 20 -10.582 10.289 1.671 1.00 53.44 C ATOM 272 C THR A 20 -9.472 10.273 0.577 1.00 25.41 C ATOM 273 O THR A 20 -8.533 11.084 0.599 1.00 32.32 O ATOM 274 CB THR A 20 -10.827 11.735 2.229 1.00 2.22 C ATOM 275 OG1 THR A 20 -11.730 11.663 3.353 1.00 24.52 O ATOM 276 CG2 THR A 20 -11.411 12.701 1.178 1.00 42.52 C ATOM 0 H THR A 20 -10.044 9.895 3.654 1.00 52.02 H new ATOM 0 HA THR A 20 -11.493 9.936 1.188 1.00 53.44 H new ATOM 0 HB THR A 20 -9.855 12.130 2.525 1.00 2.22 H new ATOM 0 HG1 THR A 20 -11.885 12.564 3.706 1.00 24.52 H new ATOM 0 HG21 THR A 20 -11.557 13.683 1.628 1.00 42.52 H new ATOM 0 HG22 THR A 20 -10.721 12.785 0.338 1.00 42.52 H new ATOM 0 HG23 THR A 20 -12.368 12.318 0.824 1.00 42.52 H new ATOM 284 N THR A 21 -9.577 9.295 -0.342 1.00 44.44 N ATOM 285 CA THR A 21 -8.672 9.139 -1.500 1.00 52.02 C ATOM 286 C THR A 21 -9.497 8.793 -2.755 1.00 42.45 C ATOM 287 O THR A 21 -10.668 8.393 -2.649 1.00 12.43 O ATOM 288 CB THR A 21 -7.581 8.035 -1.235 1.00 11.52 C ATOM 289 OG1 THR A 21 -6.621 8.000 -2.306 1.00 41.33 O ATOM 290 CG2 THR A 21 -8.195 6.636 -1.081 1.00 25.15 C ATOM 0 H THR A 21 -10.303 8.580 -0.302 1.00 44.44 H new ATOM 0 HA THR A 21 -8.149 10.082 -1.658 1.00 52.02 H new ATOM 0 HB THR A 21 -7.091 8.305 -0.299 1.00 11.52 H new ATOM 0 HG1 THR A 21 -5.951 7.309 -2.122 1.00 41.33 H new ATOM 0 HG21 THR A 21 -7.403 5.909 -0.900 1.00 25.15 H new ATOM 0 HG22 THR A 21 -8.889 6.634 -0.240 1.00 25.15 H new ATOM 0 HG23 THR A 21 -8.729 6.371 -1.993 1.00 25.15 H new ATOM 298 N THR A 22 -8.885 8.960 -3.941 1.00 21.40 N ATOM 299 CA THR A 22 -9.532 8.669 -5.233 1.00 44.22 C ATOM 300 C THR A 22 -9.436 7.169 -5.558 1.00 24.14 C ATOM 301 O THR A 22 -10.437 6.529 -5.901 1.00 3.22 O ATOM 302 CB THR A 22 -8.876 9.500 -6.391 1.00 23.52 C ATOM 303 OG1 THR A 22 -8.864 10.892 -6.039 1.00 70.04 O ATOM 304 CG2 THR A 22 -9.604 9.328 -7.746 1.00 44.44 C ATOM 0 H THR A 22 -7.928 9.301 -4.031 1.00 21.40 H new ATOM 0 HA THR A 22 -10.581 8.952 -5.150 1.00 44.22 H new ATOM 0 HB THR A 22 -7.862 9.121 -6.515 1.00 23.52 H new ATOM 0 HG1 THR A 22 -8.452 11.409 -6.763 1.00 70.04 H new ATOM 0 HG21 THR A 22 -9.103 9.927 -8.507 1.00 44.44 H new ATOM 0 HG22 THR A 22 -9.584 8.278 -8.039 1.00 44.44 H new ATOM 0 HG23 THR A 22 -10.638 9.657 -7.648 1.00 44.44 H new ATOM 312 N LEU A 23 -8.221 6.610 -5.416 1.00 4.34 N ATOM 313 CA LEU A 23 -7.908 5.247 -5.886 1.00 51.55 C ATOM 314 C LEU A 23 -7.412 4.366 -4.724 1.00 21.23 C ATOM 315 O LEU A 23 -6.658 4.827 -3.860 1.00 33.34 O ATOM 316 CB LEU A 23 -6.849 5.317 -7.030 1.00 12.31 C ATOM 317 CG LEU A 23 -6.472 3.965 -7.722 1.00 12.13 C ATOM 318 CD1 LEU A 23 -7.707 3.285 -8.354 1.00 53.11 C ATOM 319 CD2 LEU A 23 -5.351 4.178 -8.764 1.00 2.03 C ATOM 0 H LEU A 23 -7.433 7.085 -4.976 1.00 4.34 H new ATOM 0 HA LEU A 23 -8.817 4.790 -6.278 1.00 51.55 H new ATOM 0 HB2 LEU A 23 -7.219 5.999 -7.795 1.00 12.31 H new ATOM 0 HB3 LEU A 23 -5.938 5.757 -6.624 1.00 12.31 H new ATOM 0 HG LEU A 23 -6.094 3.291 -6.953 1.00 12.13 H new ATOM 0 HD11 LEU A 23 -7.406 2.349 -8.825 1.00 53.11 H new ATOM 0 HD12 LEU A 23 -8.446 3.080 -7.579 1.00 53.11 H new ATOM 0 HD13 LEU A 23 -8.142 3.945 -9.104 1.00 53.11 H new ATOM 0 HD21 LEU A 23 -5.104 3.225 -9.233 1.00 2.03 H new ATOM 0 HD22 LEU A 23 -5.691 4.880 -9.525 1.00 2.03 H new ATOM 0 HD23 LEU A 23 -4.466 4.579 -8.270 1.00 2.03 H new ATOM 331 N TRP A 24 -7.852 3.095 -4.732 1.00 61.31 N ATOM 332 CA TRP A 24 -7.503 2.090 -3.713 1.00 14.40 C ATOM 333 C TRP A 24 -6.526 1.048 -4.289 1.00 62.52 C ATOM 334 O TRP A 24 -6.431 0.868 -5.513 1.00 44.24 O ATOM 335 CB TRP A 24 -8.789 1.403 -3.181 1.00 43.13 C ATOM 336 CG TRP A 24 -9.695 2.347 -2.415 1.00 53.31 C ATOM 337 CD1 TRP A 24 -10.885 2.900 -2.825 1.00 24.31 C ATOM 338 CD2 TRP A 24 -9.447 2.874 -1.107 1.00 74.21 C ATOM 339 NE1 TRP A 24 -11.384 3.724 -1.840 1.00 50.14 N ATOM 340 CE2 TRP A 24 -10.519 3.723 -0.778 1.00 52.04 C ATOM 341 CE3 TRP A 24 -8.420 2.700 -0.182 1.00 64.32 C ATOM 342 CZ2 TRP A 24 -10.586 4.399 0.441 1.00 10.12 C ATOM 343 CZ3 TRP A 24 -8.487 3.369 1.021 1.00 75.45 C ATOM 344 CH2 TRP A 24 -9.563 4.209 1.326 1.00 34.14 C ATOM 0 H TRP A 24 -8.470 2.732 -5.458 1.00 61.31 H new ATOM 0 HA TRP A 24 -7.007 2.592 -2.882 1.00 14.40 H new ATOM 0 HB2 TRP A 24 -9.341 0.980 -4.020 1.00 43.13 H new ATOM 0 HB3 TRP A 24 -8.509 0.573 -2.533 1.00 43.13 H new ATOM 0 HD1 TRP A 24 -11.359 2.716 -3.778 1.00 24.31 H new ATOM 0 HE1 TRP A 24 -12.256 4.250 -1.893 1.00 50.14 H new ATOM 0 HE3 TRP A 24 -7.585 2.052 -0.404 1.00 64.32 H new ATOM 0 HZ2 TRP A 24 -11.416 5.049 0.676 1.00 10.12 H new ATOM 0 HZ3 TRP A 24 -7.693 3.242 1.742 1.00 75.45 H new ATOM 0 HH2 TRP A 24 -9.585 4.717 2.279 1.00 34.14 H new ATOM 355 N ARG A 25 -5.830 0.358 -3.377 1.00 15.44 N ATOM 356 CA ARG A 25 -4.770 -0.627 -3.673 1.00 62.34 C ATOM 357 C ARG A 25 -4.922 -1.821 -2.712 1.00 44.14 C ATOM 358 O ARG A 25 -5.685 -1.754 -1.738 1.00 50.01 O ATOM 359 CB ARG A 25 -3.353 0.005 -3.477 1.00 42.44 C ATOM 360 CG ARG A 25 -2.994 1.187 -4.406 1.00 60.51 C ATOM 361 CD ARG A 25 -2.910 0.793 -5.891 1.00 2.10 C ATOM 362 NE ARG A 25 -2.438 1.907 -6.736 1.00 64.31 N ATOM 363 CZ ARG A 25 -2.519 1.953 -8.074 1.00 33.50 C ATOM 364 NH1 ARG A 25 -3.068 0.956 -8.770 1.00 1.12 N ATOM 365 NH2 ARG A 25 -2.044 3.015 -8.715 1.00 11.13 N ATOM 0 H ARG A 25 -5.991 0.471 -2.376 1.00 15.44 H new ATOM 0 HA ARG A 25 -4.868 -0.950 -4.709 1.00 62.34 H new ATOM 0 HB2 ARG A 25 -3.270 0.344 -2.445 1.00 42.44 H new ATOM 0 HB3 ARG A 25 -2.607 -0.778 -3.616 1.00 42.44 H new ATOM 0 HG2 ARG A 25 -3.741 1.972 -4.288 1.00 60.51 H new ATOM 0 HG3 ARG A 25 -2.038 1.607 -4.094 1.00 60.51 H new ATOM 0 HD2 ARG A 25 -2.236 -0.056 -6.002 1.00 2.10 H new ATOM 0 HD3 ARG A 25 -3.892 0.468 -6.235 1.00 2.10 H new ATOM 0 HE ARG A 25 -2.016 2.707 -6.264 1.00 64.31 H new ATOM 0 HH11 ARG A 25 -3.437 0.138 -8.285 1.00 1.12 H new ATOM 0 HH12 ARG A 25 -3.119 1.012 -9.787 1.00 1.12 H new ATOM 0 HH21 ARG A 25 -1.624 3.782 -8.190 1.00 11.13 H new ATOM 0 HH22 ARG A 25 -2.099 3.063 -9.732 1.00 11.13 H new ATOM 379 N ARG A 26 -4.188 -2.906 -2.988 1.00 11.33 N ATOM 380 CA ARG A 26 -4.118 -4.084 -2.103 1.00 35.33 C ATOM 381 C ARG A 26 -2.654 -4.206 -1.611 1.00 60.54 C ATOM 382 O ARG A 26 -1.743 -4.319 -2.441 1.00 21.10 O ATOM 383 CB ARG A 26 -4.557 -5.386 -2.869 1.00 41.04 C ATOM 384 CG ARG A 26 -5.768 -5.244 -3.836 1.00 72.11 C ATOM 385 CD ARG A 26 -7.088 -4.831 -3.147 1.00 32.34 C ATOM 386 NE ARG A 26 -7.532 -5.777 -2.101 1.00 2.21 N ATOM 387 CZ ARG A 26 -8.036 -7.014 -2.308 1.00 54.32 C ATOM 388 NH1 ARG A 26 -8.194 -7.506 -3.535 1.00 64.45 N ATOM 389 NH2 ARG A 26 -8.414 -7.746 -1.271 1.00 3.00 N ATOM 0 H ARG A 26 -3.623 -2.996 -3.833 1.00 11.33 H new ATOM 0 HA ARG A 26 -4.797 -3.966 -1.258 1.00 35.33 H new ATOM 0 HB2 ARG A 26 -3.704 -5.750 -3.441 1.00 41.04 H new ATOM 0 HB3 ARG A 26 -4.797 -6.152 -2.132 1.00 41.04 H new ATOM 0 HG2 ARG A 26 -5.524 -4.505 -4.599 1.00 72.11 H new ATOM 0 HG3 ARG A 26 -5.921 -6.193 -4.349 1.00 72.11 H new ATOM 0 HD2 ARG A 26 -6.962 -3.844 -2.702 1.00 32.34 H new ATOM 0 HD3 ARG A 26 -7.870 -4.744 -3.901 1.00 32.34 H new ATOM 0 HE ARG A 26 -7.450 -5.467 -1.133 1.00 2.21 H new ATOM 0 HH11 ARG A 26 -7.932 -6.946 -4.347 1.00 64.45 H new ATOM 0 HH12 ARG A 26 -8.577 -8.443 -3.663 1.00 64.45 H new ATOM 0 HH21 ARG A 26 -8.324 -7.375 -0.325 1.00 3.00 H new ATOM 0 HH22 ARG A 26 -8.795 -8.680 -1.418 1.00 3.00 H new ATOM 403 N ASN A 27 -2.418 -4.160 -0.280 1.00 72.20 N ATOM 404 CA ASN A 27 -1.041 -4.275 0.285 1.00 4.42 C ATOM 405 C ASN A 27 -0.585 -5.760 0.346 1.00 50.53 C ATOM 406 O ASN A 27 -1.211 -6.623 -0.279 1.00 32.42 O ATOM 407 CB ASN A 27 -0.951 -3.572 1.674 1.00 14.01 C ATOM 408 CG ASN A 27 -1.728 -4.273 2.786 1.00 11.42 C ATOM 409 OD1 ASN A 27 -1.217 -5.167 3.456 1.00 45.02 O ATOM 410 ND2 ASN A 27 -2.959 -3.876 3.000 1.00 50.02 N ATOM 0 H ASN A 27 -3.150 -4.046 0.421 1.00 72.20 H new ATOM 0 HA ASN A 27 -0.350 -3.758 -0.382 1.00 4.42 H new ATOM 0 HB2 ASN A 27 0.097 -3.504 1.966 1.00 14.01 H new ATOM 0 HB3 ASN A 27 -1.321 -2.551 1.576 1.00 14.01 H new ATOM 0 HD21 ASN A 27 -3.515 -4.311 3.736 1.00 50.02 H new ATOM 0 HD22 ASN A 27 -3.361 -3.132 2.430 1.00 50.02 H new ATOM 417 N ALA A 28 0.515 -6.034 1.092 1.00 32.11 N ATOM 418 CA ALA A 28 1.108 -7.392 1.235 1.00 53.20 C ATOM 419 C ALA A 28 0.081 -8.434 1.741 1.00 55.10 C ATOM 420 O ALA A 28 0.092 -9.588 1.305 1.00 4.33 O ATOM 421 CB ALA A 28 2.334 -7.336 2.168 1.00 65.15 C ATOM 0 H ALA A 28 1.019 -5.317 1.614 1.00 32.11 H new ATOM 0 HA ALA A 28 1.424 -7.718 0.244 1.00 53.20 H new ATOM 0 HB1 ALA A 28 2.762 -8.334 2.267 1.00 65.15 H new ATOM 0 HB2 ALA A 28 3.080 -6.661 1.748 1.00 65.15 H new ATOM 0 HB3 ALA A 28 2.028 -6.973 3.149 1.00 65.15 H new ATOM 427 N GLU A 29 -0.795 -8.006 2.665 1.00 54.23 N ATOM 428 CA GLU A 29 -1.942 -8.815 3.134 1.00 35.25 C ATOM 429 C GLU A 29 -3.035 -8.873 2.055 1.00 33.40 C ATOM 430 O GLU A 29 -3.560 -9.942 1.741 1.00 74.34 O ATOM 431 CB GLU A 29 -2.518 -8.208 4.448 1.00 70.11 C ATOM 432 CG GLU A 29 -1.627 -8.410 5.691 1.00 5.43 C ATOM 433 CD GLU A 29 -1.596 -9.875 6.185 1.00 53.40 C ATOM 434 OE1 GLU A 29 -0.803 -10.692 5.660 1.00 12.43 O ATOM 435 OE2 GLU A 29 -2.394 -10.225 7.089 1.00 72.14 O ATOM 0 H GLU A 29 -0.732 -7.090 3.110 1.00 54.23 H new ATOM 0 HA GLU A 29 -1.597 -9.830 3.332 1.00 35.25 H new ATOM 0 HB2 GLU A 29 -2.677 -7.140 4.300 1.00 70.11 H new ATOM 0 HB3 GLU A 29 -3.495 -8.652 4.641 1.00 70.11 H new ATOM 0 HG2 GLU A 29 -0.611 -8.090 5.458 1.00 5.43 H new ATOM 0 HG3 GLU A 29 -1.986 -7.769 6.496 1.00 5.43 H new ATOM 442 N GLY A 30 -3.344 -7.698 1.489 1.00 4.03 N ATOM 443 CA GLY A 30 -4.428 -7.542 0.513 1.00 41.32 C ATOM 444 C GLY A 30 -5.537 -6.629 1.016 1.00 22.44 C ATOM 445 O GLY A 30 -6.589 -6.530 0.394 1.00 74.23 O ATOM 0 H GLY A 30 -2.849 -6.830 1.696 1.00 4.03 H new ATOM 0 HA2 GLY A 30 -4.022 -7.139 -0.415 1.00 41.32 H new ATOM 0 HA3 GLY A 30 -4.846 -8.521 0.279 1.00 41.32 H new ATOM 449 N GLU A 31 -5.301 -5.963 2.157 1.00 4.11 N ATOM 450 CA GLU A 31 -6.254 -4.996 2.734 1.00 15.22 C ATOM 451 C GLU A 31 -6.259 -3.678 1.908 1.00 5.21 C ATOM 452 O GLU A 31 -5.209 -3.297 1.357 1.00 63.10 O ATOM 453 CB GLU A 31 -5.896 -4.746 4.226 1.00 32.12 C ATOM 454 CG GLU A 31 -6.063 -5.975 5.137 1.00 1.43 C ATOM 455 CD GLU A 31 -7.515 -6.484 5.176 1.00 32.24 C ATOM 456 OE1 GLU A 31 -8.377 -5.789 5.754 1.00 74.12 O ATOM 457 OE2 GLU A 31 -7.806 -7.554 4.605 1.00 42.12 O ATOM 0 H GLU A 31 -4.449 -6.077 2.705 1.00 4.11 H new ATOM 0 HA GLU A 31 -7.264 -5.404 2.691 1.00 15.22 H new ATOM 0 HB2 GLU A 31 -4.863 -4.403 4.286 1.00 32.12 H new ATOM 0 HB3 GLU A 31 -6.523 -3.939 4.607 1.00 32.12 H new ATOM 0 HG2 GLU A 31 -5.410 -6.775 4.787 1.00 1.43 H new ATOM 0 HG3 GLU A 31 -5.743 -5.721 6.147 1.00 1.43 H new ATOM 464 N PRO A 32 -7.442 -2.976 1.791 1.00 53.04 N ATOM 465 CA PRO A 32 -7.569 -1.766 0.949 1.00 43.22 C ATOM 466 C PRO A 32 -6.793 -0.560 1.530 1.00 44.05 C ATOM 467 O PRO A 32 -7.252 0.124 2.448 1.00 64.32 O ATOM 468 CB PRO A 32 -9.105 -1.519 0.897 1.00 64.01 C ATOM 469 CG PRO A 32 -9.627 -2.109 2.172 1.00 60.52 C ATOM 470 CD PRO A 32 -8.740 -3.309 2.459 1.00 44.12 C ATOM 0 HA PRO A 32 -7.135 -1.897 -0.042 1.00 43.22 H new ATOM 0 HB2 PRO A 32 -9.333 -0.455 0.830 1.00 64.01 H new ATOM 0 HB3 PRO A 32 -9.554 -1.997 0.026 1.00 64.01 H new ATOM 0 HG2 PRO A 32 -9.583 -1.385 2.986 1.00 60.52 H new ATOM 0 HG3 PRO A 32 -10.670 -2.408 2.068 1.00 60.52 H new ATOM 0 HD2 PRO A 32 -8.609 -3.460 3.531 1.00 44.12 H new ATOM 0 HD3 PRO A 32 -9.170 -4.227 2.058 1.00 44.12 H new ATOM 478 N VAL A 33 -5.575 -0.356 1.015 1.00 1.32 N ATOM 479 CA VAL A 33 -4.748 0.826 1.322 1.00 15.43 C ATOM 480 C VAL A 33 -4.896 1.851 0.190 1.00 31.34 C ATOM 481 O VAL A 33 -5.177 1.473 -0.948 1.00 43.13 O ATOM 482 CB VAL A 33 -3.232 0.444 1.541 1.00 21.01 C ATOM 483 CG1 VAL A 33 -3.065 -0.417 2.813 1.00 45.41 C ATOM 484 CG2 VAL A 33 -2.636 -0.272 0.303 1.00 14.05 C ATOM 0 H VAL A 33 -5.129 -1.008 0.369 1.00 1.32 H new ATOM 0 HA VAL A 33 -5.099 1.261 2.258 1.00 15.43 H new ATOM 0 HB VAL A 33 -2.675 1.371 1.677 1.00 21.01 H new ATOM 0 HG11 VAL A 33 -2.013 -0.670 2.946 1.00 45.41 H new ATOM 0 HG12 VAL A 33 -3.416 0.143 3.680 1.00 45.41 H new ATOM 0 HG13 VAL A 33 -3.648 -1.332 2.712 1.00 45.41 H new ATOM 0 HG21 VAL A 33 -1.591 -0.518 0.493 1.00 14.05 H new ATOM 0 HG22 VAL A 33 -3.195 -1.187 0.108 1.00 14.05 H new ATOM 0 HG23 VAL A 33 -2.702 0.385 -0.564 1.00 14.05 H new ATOM 494 N CYS A 34 -4.737 3.146 0.513 1.00 21.22 N ATOM 495 CA CYS A 34 -4.822 4.234 -0.482 1.00 33.12 C ATOM 496 C CYS A 34 -3.705 4.119 -1.533 1.00 21.31 C ATOM 497 O CYS A 34 -2.703 3.418 -1.311 1.00 33.44 O ATOM 498 CB CYS A 34 -4.763 5.605 0.226 1.00 55.12 C ATOM 499 SG CYS A 34 -3.285 5.864 1.252 1.00 52.21 S ATOM 0 H CYS A 34 -4.547 3.468 1.462 1.00 21.22 H new ATOM 0 HA CYS A 34 -5.775 4.145 -1.003 1.00 33.12 H new ATOM 0 HB2 CYS A 34 -4.808 6.391 -0.528 1.00 55.12 H new ATOM 0 HB3 CYS A 34 -5.648 5.714 0.853 1.00 55.12 H new ATOM 0 HG CYS A 34 -3.570 5.613 2.495 1.00 52.21 H new ATOM 504 N ASN A 35 -3.898 4.831 -2.664 1.00 44.04 N ATOM 505 CA ASN A 35 -2.948 4.847 -3.799 1.00 63.42 C ATOM 506 C ASN A 35 -1.510 5.199 -3.341 1.00 61.45 C ATOM 507 O ASN A 35 -0.554 4.552 -3.753 1.00 30.43 O ATOM 508 CB ASN A 35 -3.428 5.849 -4.887 1.00 42.32 C ATOM 509 CG ASN A 35 -2.546 5.866 -6.146 1.00 21.03 C ATOM 510 OD1 ASN A 35 -1.968 4.848 -6.539 1.00 43.35 O ATOM 511 ND2 ASN A 35 -2.442 7.021 -6.787 1.00 42.02 N ATOM 0 H ASN A 35 -4.721 5.414 -2.817 1.00 44.04 H new ATOM 0 HA ASN A 35 -2.922 3.843 -4.222 1.00 63.42 H new ATOM 0 HB2 ASN A 35 -4.449 5.598 -5.173 1.00 42.32 H new ATOM 0 HB3 ASN A 35 -3.454 6.851 -4.459 1.00 42.32 H new ATOM 0 HD21 ASN A 35 -1.872 7.087 -7.630 1.00 42.02 H new ATOM 0 HD22 ASN A 35 -2.932 7.844 -6.437 1.00 42.02 H new ATOM 518 N ALA A 36 -1.402 6.200 -2.442 1.00 25.40 N ATOM 519 CA ALA A 36 -0.109 6.698 -1.918 1.00 23.50 C ATOM 520 C ALA A 36 0.657 5.621 -1.102 1.00 63.34 C ATOM 521 O ALA A 36 1.892 5.634 -1.061 1.00 35.12 O ATOM 522 CB ALA A 36 -0.353 7.948 -1.058 1.00 5.44 C ATOM 0 H ALA A 36 -2.211 6.688 -2.057 1.00 25.40 H new ATOM 0 HA ALA A 36 0.520 6.950 -2.772 1.00 23.50 H new ATOM 0 HB1 ALA A 36 0.598 8.315 -0.672 1.00 5.44 H new ATOM 0 HB2 ALA A 36 -0.821 8.722 -1.666 1.00 5.44 H new ATOM 0 HB3 ALA A 36 -1.009 7.694 -0.225 1.00 5.44 H new ATOM 528 N CYS A 37 -0.093 4.713 -0.440 1.00 75.35 N ATOM 529 CA CYS A 37 0.477 3.631 0.401 1.00 25.13 C ATOM 530 C CYS A 37 0.877 2.414 -0.451 1.00 52.54 C ATOM 531 O CYS A 37 1.918 1.798 -0.207 1.00 61.23 O ATOM 532 CB CYS A 37 -0.525 3.214 1.517 1.00 13.02 C ATOM 533 SG CYS A 37 -0.939 4.561 2.681 1.00 63.43 S ATOM 0 H CYS A 37 -1.112 4.707 -0.472 1.00 75.35 H new ATOM 0 HA CYS A 37 1.379 4.019 0.875 1.00 25.13 H new ATOM 0 HB2 CYS A 37 -1.443 2.854 1.052 1.00 13.02 H new ATOM 0 HB3 CYS A 37 -0.103 2.380 2.077 1.00 13.02 H new ATOM 0 HG CYS A 37 -2.229 4.716 2.724 1.00 63.43 H new ATOM 538 N GLY A 38 0.037 2.085 -1.445 1.00 11.23 N ATOM 539 CA GLY A 38 0.274 0.936 -2.334 1.00 3.12 C ATOM 540 C GLY A 38 1.423 1.173 -3.307 1.00 20.22 C ATOM 541 O GLY A 38 2.204 0.254 -3.597 1.00 4.24 O ATOM 0 H GLY A 38 -0.817 2.602 -1.654 1.00 11.23 H new ATOM 0 HA2 GLY A 38 0.490 0.054 -1.731 1.00 3.12 H new ATOM 0 HA3 GLY A 38 -0.635 0.723 -2.896 1.00 3.12 H new ATOM 545 N LEU A 39 1.507 2.419 -3.815 1.00 64.23 N ATOM 546 CA LEU A 39 2.608 2.896 -4.675 1.00 24.24 C ATOM 547 C LEU A 39 3.934 2.857 -3.879 1.00 54.45 C ATOM 548 O LEU A 39 4.988 2.550 -4.432 1.00 1.01 O ATOM 549 CB LEU A 39 2.287 4.344 -5.194 1.00 1.03 C ATOM 550 CG LEU A 39 2.681 4.671 -6.671 1.00 64.03 C ATOM 551 CD1 LEU A 39 2.172 6.072 -7.086 1.00 65.51 C ATOM 552 CD2 LEU A 39 4.202 4.547 -6.916 1.00 35.05 C ATOM 0 H LEU A 39 0.801 3.133 -3.636 1.00 64.23 H new ATOM 0 HA LEU A 39 2.713 2.246 -5.544 1.00 24.24 H new ATOM 0 HB2 LEU A 39 1.216 4.514 -5.083 1.00 1.03 H new ATOM 0 HB3 LEU A 39 2.792 5.057 -4.543 1.00 1.03 H new ATOM 0 HG LEU A 39 2.193 3.925 -7.298 1.00 64.03 H new ATOM 0 HD11 LEU A 39 2.460 6.273 -8.118 1.00 65.51 H new ATOM 0 HD12 LEU A 39 1.086 6.105 -7.000 1.00 65.51 H new ATOM 0 HD13 LEU A 39 2.611 6.827 -6.433 1.00 65.51 H new ATOM 0 HD21 LEU A 39 4.423 4.784 -7.957 1.00 35.05 H new ATOM 0 HD22 LEU A 39 4.733 5.241 -6.265 1.00 35.05 H new ATOM 0 HD23 LEU A 39 4.523 3.528 -6.700 1.00 35.05 H new ATOM 564 N TYR A 40 3.841 3.152 -2.570 1.00 71.25 N ATOM 565 CA TYR A 40 4.997 3.158 -1.656 1.00 50.12 C ATOM 566 C TYR A 40 5.574 1.729 -1.504 1.00 5.34 C ATOM 567 O TYR A 40 6.790 1.554 -1.396 1.00 3.11 O ATOM 568 CB TYR A 40 4.579 3.742 -0.277 1.00 21.00 C ATOM 569 CG TYR A 40 5.743 4.274 0.577 1.00 51.10 C ATOM 570 CD1 TYR A 40 6.528 3.424 1.362 1.00 41.24 C ATOM 571 CD2 TYR A 40 6.054 5.636 0.589 1.00 63.12 C ATOM 572 CE1 TYR A 40 7.570 3.912 2.126 1.00 4.25 C ATOM 573 CE2 TYR A 40 7.091 6.127 1.352 1.00 1.01 C ATOM 574 CZ TYR A 40 7.850 5.265 2.117 1.00 1.23 C ATOM 575 OH TYR A 40 8.896 5.758 2.871 1.00 54.43 O ATOM 0 H TYR A 40 2.960 3.393 -2.115 1.00 71.25 H new ATOM 0 HA TYR A 40 5.779 3.791 -2.075 1.00 50.12 H new ATOM 0 HB2 TYR A 40 3.868 4.551 -0.441 1.00 21.00 H new ATOM 0 HB3 TYR A 40 4.057 2.969 0.286 1.00 21.00 H new ATOM 0 HD1 TYR A 40 6.315 2.365 1.371 1.00 41.24 H new ATOM 0 HD2 TYR A 40 5.470 6.318 -0.012 1.00 63.12 H new ATOM 0 HE1 TYR A 40 8.163 3.239 2.728 1.00 4.25 H new ATOM 0 HE2 TYR A 40 7.309 7.185 1.351 1.00 1.01 H new ATOM 0 HH TYR A 40 8.957 6.729 2.751 1.00 54.43 H new ATOM 585 N MET A 41 4.675 0.720 -1.508 1.00 23.44 N ATOM 586 CA MET A 41 5.061 -0.707 -1.445 1.00 2.41 C ATOM 587 C MET A 41 5.627 -1.178 -2.799 1.00 52.01 C ATOM 588 O MET A 41 6.438 -2.100 -2.851 1.00 43.44 O ATOM 589 CB MET A 41 3.857 -1.597 -1.033 1.00 23.41 C ATOM 590 CG MET A 41 3.165 -1.182 0.274 1.00 45.40 C ATOM 591 SD MET A 41 2.167 -2.503 0.997 1.00 51.05 S ATOM 592 CE MET A 41 3.435 -3.643 1.561 1.00 34.54 C ATOM 0 H MET A 41 3.667 0.870 -1.555 1.00 23.44 H new ATOM 0 HA MET A 41 5.836 -0.806 -0.685 1.00 2.41 H new ATOM 0 HB2 MET A 41 3.121 -1.583 -1.837 1.00 23.41 H new ATOM 0 HB3 MET A 41 4.202 -2.626 -0.934 1.00 23.41 H new ATOM 0 HG2 MET A 41 3.920 -0.869 0.995 1.00 45.40 H new ATOM 0 HG3 MET A 41 2.529 -0.317 0.083 1.00 45.40 H new ATOM 0 HE1 MET A 41 3.017 -4.306 2.319 1.00 34.54 H new ATOM 0 HE2 MET A 41 3.793 -4.235 0.719 1.00 34.54 H new ATOM 0 HE3 MET A 41 4.265 -3.081 1.989 1.00 34.54 H new ATOM 602 N LYS A 42 5.186 -0.527 -3.885 1.00 11.55 N ATOM 603 CA LYS A 42 5.693 -0.795 -5.243 1.00 55.42 C ATOM 604 C LYS A 42 7.136 -0.251 -5.395 1.00 40.31 C ATOM 605 O LYS A 42 7.941 -0.786 -6.163 1.00 2.43 O ATOM 606 CB LYS A 42 4.733 -0.158 -6.294 1.00 22.15 C ATOM 607 CG LYS A 42 5.040 -0.510 -7.769 1.00 35.04 C ATOM 608 CD LYS A 42 4.972 -2.031 -8.057 1.00 3.52 C ATOM 609 CE LYS A 42 3.565 -2.630 -7.840 1.00 10.22 C ATOM 610 NZ LYS A 42 3.570 -4.113 -7.988 1.00 75.31 N ATOM 0 H LYS A 42 4.470 0.199 -3.850 1.00 11.55 H new ATOM 0 HA LYS A 42 5.725 -1.871 -5.414 1.00 55.42 H new ATOM 0 HB2 LYS A 42 3.714 -0.471 -6.068 1.00 22.15 H new ATOM 0 HB3 LYS A 42 4.766 0.926 -6.182 1.00 22.15 H new ATOM 0 HG2 LYS A 42 4.331 0.008 -8.415 1.00 35.04 H new ATOM 0 HG3 LYS A 42 6.033 -0.142 -8.025 1.00 35.04 H new ATOM 0 HD2 LYS A 42 5.283 -2.213 -9.086 1.00 3.52 H new ATOM 0 HD3 LYS A 42 5.683 -2.548 -7.413 1.00 3.52 H new ATOM 0 HE2 LYS A 42 3.205 -2.364 -6.846 1.00 10.22 H new ATOM 0 HE3 LYS A 42 2.869 -2.195 -8.557 1.00 10.22 H new ATOM 0 HZ1 LYS A 42 2.609 -4.480 -7.836 1.00 75.31 H new ATOM 0 HZ2 LYS A 42 3.889 -4.365 -8.945 1.00 75.31 H new ATOM 0 HZ3 LYS A 42 4.215 -4.530 -7.287 1.00 75.31 H new ATOM 624 N LEU A 43 7.441 0.816 -4.635 1.00 0.11 N ATOM 625 CA LEU A 43 8.764 1.465 -4.624 1.00 35.44 C ATOM 626 C LEU A 43 9.753 0.736 -3.688 1.00 50.03 C ATOM 627 O LEU A 43 10.884 0.436 -4.078 1.00 53.43 O ATOM 628 CB LEU A 43 8.601 2.947 -4.169 1.00 32.12 C ATOM 629 CG LEU A 43 7.893 3.906 -5.178 1.00 11.35 C ATOM 630 CD1 LEU A 43 7.492 5.238 -4.503 1.00 42.14 C ATOM 631 CD2 LEU A 43 8.785 4.150 -6.413 1.00 1.12 C ATOM 0 H LEU A 43 6.770 1.256 -4.005 1.00 0.11 H new ATOM 0 HA LEU A 43 9.174 1.422 -5.633 1.00 35.44 H new ATOM 0 HB2 LEU A 43 8.040 2.958 -3.235 1.00 32.12 H new ATOM 0 HB3 LEU A 43 9.591 3.349 -3.951 1.00 32.12 H new ATOM 0 HG LEU A 43 6.975 3.424 -5.514 1.00 11.35 H new ATOM 0 HD11 LEU A 43 7.002 5.883 -5.233 1.00 42.14 H new ATOM 0 HD12 LEU A 43 6.808 5.037 -3.679 1.00 42.14 H new ATOM 0 HD13 LEU A 43 8.384 5.735 -4.121 1.00 42.14 H new ATOM 0 HD21 LEU A 43 8.274 4.820 -7.104 1.00 1.12 H new ATOM 0 HD22 LEU A 43 9.726 4.601 -6.099 1.00 1.12 H new ATOM 0 HD23 LEU A 43 8.986 3.201 -6.910 1.00 1.12 H new ATOM 643 N HIS A 44 9.310 0.449 -2.448 1.00 62.31 N ATOM 644 CA HIS A 44 10.213 0.057 -1.330 1.00 73.01 C ATOM 645 C HIS A 44 9.928 -1.360 -0.803 1.00 64.34 C ATOM 646 O HIS A 44 10.806 -1.984 -0.197 1.00 62.41 O ATOM 647 CB HIS A 44 10.087 1.090 -0.175 1.00 22.03 C ATOM 648 CG HIS A 44 10.435 2.503 -0.585 1.00 62.42 C ATOM 649 ND1 HIS A 44 11.714 2.881 -0.938 1.00 23.32 N ATOM 650 CD2 HIS A 44 9.665 3.609 -0.757 1.00 71.12 C ATOM 651 CE1 HIS A 44 11.712 4.148 -1.302 1.00 13.14 C ATOM 652 NE2 HIS A 44 10.484 4.614 -1.199 1.00 4.10 N ATOM 0 H HIS A 44 8.324 0.480 -2.187 1.00 62.31 H new ATOM 0 HA HIS A 44 11.231 0.049 -1.721 1.00 73.01 H new ATOM 0 HB2 HIS A 44 9.066 1.073 0.207 1.00 22.03 H new ATOM 0 HB3 HIS A 44 10.739 0.787 0.644 1.00 22.03 H new ATOM 0 HD2 HIS A 44 8.602 3.682 -0.578 1.00 71.12 H new ATOM 0 HE1 HIS A 44 12.574 4.710 -1.630 1.00 13.14 H new ATOM 0 HE2 HIS A 44 10.191 5.567 -1.413 1.00 4.10 H new ATOM 661 N GLY A 45 8.701 -1.855 -1.008 1.00 3.55 N ATOM 662 CA GLY A 45 8.284 -3.171 -0.494 1.00 63.24 C ATOM 663 C GLY A 45 7.495 -3.056 0.805 1.00 2.22 C ATOM 664 O GLY A 45 6.624 -3.882 1.084 1.00 53.13 O ATOM 0 H GLY A 45 7.975 -1.363 -1.528 1.00 3.55 H new ATOM 0 HA2 GLY A 45 7.675 -3.676 -1.244 1.00 63.24 H new ATOM 0 HA3 GLY A 45 9.165 -3.791 -0.329 1.00 63.24 H new ATOM 668 N VAL A 46 7.821 -2.026 1.608 1.00 2.52 N ATOM 669 CA VAL A 46 7.130 -1.728 2.878 1.00 11.10 C ATOM 670 C VAL A 46 6.022 -0.663 2.666 1.00 41.24 C ATOM 671 O VAL A 46 6.090 0.107 1.694 1.00 32.14 O ATOM 672 CB VAL A 46 8.150 -1.226 3.973 1.00 5.11 C ATOM 673 CG1 VAL A 46 9.191 -2.319 4.302 1.00 71.21 C ATOM 674 CG2 VAL A 46 8.837 0.100 3.555 1.00 1.32 C ATOM 0 H VAL A 46 8.575 -1.373 1.393 1.00 2.52 H new ATOM 0 HA VAL A 46 6.669 -2.652 3.227 1.00 11.10 H new ATOM 0 HB VAL A 46 7.581 -1.020 4.880 1.00 5.11 H new ATOM 0 HG11 VAL A 46 9.882 -1.948 5.059 1.00 71.21 H new ATOM 0 HG12 VAL A 46 8.681 -3.205 4.680 1.00 71.21 H new ATOM 0 HG13 VAL A 46 9.746 -2.576 3.400 1.00 71.21 H new ATOM 0 HG21 VAL A 46 9.531 0.412 4.335 1.00 1.32 H new ATOM 0 HG22 VAL A 46 9.382 -0.051 2.623 1.00 1.32 H new ATOM 0 HG23 VAL A 46 8.081 0.872 3.412 1.00 1.32 H new ATOM 684 N PRO A 47 4.966 -0.619 3.555 1.00 23.30 N ATOM 685 CA PRO A 47 3.930 0.442 3.515 1.00 10.24 C ATOM 686 C PRO A 47 4.475 1.822 3.946 1.00 60.43 C ATOM 687 O PRO A 47 5.621 1.941 4.401 1.00 71.23 O ATOM 688 CB PRO A 47 2.831 -0.075 4.492 1.00 31.32 C ATOM 689 CG PRO A 47 3.172 -1.516 4.760 1.00 23.44 C ATOM 690 CD PRO A 47 4.676 -1.596 4.639 1.00 35.43 C ATOM 0 HA PRO A 47 3.555 0.608 2.505 1.00 10.24 H new ATOM 0 HB2 PRO A 47 2.824 0.504 5.415 1.00 31.32 H new ATOM 0 HB3 PRO A 47 1.839 0.017 4.050 1.00 31.32 H new ATOM 0 HG2 PRO A 47 2.840 -1.821 5.752 1.00 23.44 H new ATOM 0 HG3 PRO A 47 2.684 -2.176 4.043 1.00 23.44 H new ATOM 0 HD2 PRO A 47 5.173 -1.327 5.571 1.00 35.43 H new ATOM 0 HD3 PRO A 47 5.009 -2.601 4.379 1.00 35.43 H new ATOM 698 N ARG A 48 3.624 2.852 3.814 1.00 1.10 N ATOM 699 CA ARG A 48 3.996 4.253 4.087 1.00 72.23 C ATOM 700 C ARG A 48 4.052 4.489 5.623 1.00 55.52 C ATOM 701 O ARG A 48 3.003 4.531 6.268 1.00 63.05 O ATOM 702 CB ARG A 48 2.981 5.198 3.377 1.00 14.42 C ATOM 703 CG ARG A 48 3.486 6.638 3.158 1.00 14.04 C ATOM 704 CD ARG A 48 2.502 7.490 2.334 1.00 71.41 C ATOM 705 NE ARG A 48 3.123 8.738 1.845 1.00 55.42 N ATOM 706 CZ ARG A 48 3.391 9.016 0.553 1.00 3.32 C ATOM 707 NH1 ARG A 48 3.122 8.135 -0.412 1.00 22.11 N ATOM 708 NH2 ARG A 48 3.919 10.190 0.228 1.00 14.32 N ATOM 0 H ARG A 48 2.656 2.738 3.514 1.00 1.10 H new ATOM 0 HA ARG A 48 4.987 4.472 3.691 1.00 72.23 H new ATOM 0 HB2 ARG A 48 2.720 4.768 2.410 1.00 14.42 H new ATOM 0 HB3 ARG A 48 2.065 5.234 3.967 1.00 14.42 H new ATOM 0 HG2 ARG A 48 3.651 7.113 4.125 1.00 14.04 H new ATOM 0 HG3 ARG A 48 4.450 6.608 2.649 1.00 14.04 H new ATOM 0 HD2 ARG A 48 2.142 6.908 1.486 1.00 71.41 H new ATOM 0 HD3 ARG A 48 1.633 7.733 2.946 1.00 71.41 H new ATOM 0 HE ARG A 48 3.368 9.444 2.539 1.00 55.42 H new ATOM 0 HH11 ARG A 48 2.707 7.233 -0.178 1.00 22.11 H new ATOM 0 HH12 ARG A 48 3.332 8.363 -1.384 1.00 22.11 H new ATOM 0 HH21 ARG A 48 4.120 10.877 0.954 1.00 14.32 H new ATOM 0 HH22 ARG A 48 4.123 10.405 -0.748 1.00 14.32 H new ATOM 722 N PRO A 49 5.279 4.649 6.225 1.00 54.35 N ATOM 723 CA PRO A 49 5.484 4.563 7.698 1.00 4.20 C ATOM 724 C PRO A 49 4.830 5.726 8.475 1.00 0.15 C ATOM 725 O PRO A 49 4.921 6.895 8.070 1.00 11.13 O ATOM 726 CB PRO A 49 7.030 4.578 7.841 1.00 24.11 C ATOM 727 CG PRO A 49 7.507 5.340 6.644 1.00 51.20 C ATOM 728 CD PRO A 49 6.558 4.966 5.524 1.00 65.10 C ATOM 0 HA PRO A 49 5.014 3.676 8.123 1.00 4.20 H new ATOM 0 HB2 PRO A 49 7.339 5.061 8.768 1.00 24.11 H new ATOM 0 HB3 PRO A 49 7.437 3.567 7.857 1.00 24.11 H new ATOM 0 HG2 PRO A 49 7.491 6.414 6.830 1.00 51.20 H new ATOM 0 HG3 PRO A 49 8.534 5.075 6.393 1.00 51.20 H new ATOM 0 HD2 PRO A 49 6.433 5.786 4.817 1.00 65.10 H new ATOM 0 HD3 PRO A 49 6.926 4.110 4.958 1.00 65.10 H new ATOM 736 N LEU A 50 4.157 5.376 9.583 1.00 12.53 N ATOM 737 CA LEU A 50 3.550 6.348 10.510 1.00 32.02 C ATOM 738 C LEU A 50 4.468 6.531 11.729 1.00 24.10 C ATOM 739 O LEU A 50 4.885 7.651 12.046 1.00 1.51 O ATOM 740 CB LEU A 50 2.141 5.864 10.962 1.00 22.40 C ATOM 741 CG LEU A 50 1.140 5.515 9.817 1.00 22.12 C ATOM 742 CD1 LEU A 50 -0.215 5.059 10.391 1.00 33.44 C ATOM 743 CD2 LEU A 50 0.969 6.690 8.826 1.00 50.04 C ATOM 0 H LEU A 50 4.017 4.405 9.863 1.00 12.53 H new ATOM 0 HA LEU A 50 3.433 7.304 10.000 1.00 32.02 H new ATOM 0 HB2 LEU A 50 2.265 4.982 11.591 1.00 22.40 H new ATOM 0 HB3 LEU A 50 1.694 6.639 11.585 1.00 22.40 H new ATOM 0 HG LEU A 50 1.562 4.683 9.253 1.00 22.12 H new ATOM 0 HD11 LEU A 50 -0.895 4.822 9.573 1.00 33.44 H new ATOM 0 HD12 LEU A 50 -0.069 4.174 11.010 1.00 33.44 H new ATOM 0 HD13 LEU A 50 -0.641 5.859 10.997 1.00 33.44 H new ATOM 0 HD21 LEU A 50 0.264 6.407 8.044 1.00 50.04 H new ATOM 0 HD22 LEU A 50 0.589 7.562 9.358 1.00 50.04 H new ATOM 0 HD23 LEU A 50 1.933 6.930 8.377 1.00 50.04 H new