USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 410 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 40 HIS : no HD1:sc= 0.464 K(o=1.8,f=-7!) USER MOD Set 1.2: A 43 CYS SG : rot 97:sc= 1.3 USER MOD Set 2.1: A 35 CYS SG : rot -143:sc= -23.6! USER MOD Set 2.2: A 37 HIS : no HE2:sc= 0.0594 K(o=-54,f=-57) USER MOD Set 2.3: A 54 CYS SG : rot 156:sc= -26.6! USER MOD Set 2.4: A 57 CYS SG : rot 141:sc= -3.87! USER MOD Single : A 13 THR OG1 : rot -41:sc= 0.582 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.072 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -1.23 K(o=-1.2,f=-2.6) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0602 USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -179:sc= 0.725 (180deg=0.724) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 159 N ASP A 12 9.902 -9.853 -6.089 1.00 1.53 N ATOM 160 CA ASP A 12 10.219 -8.437 -6.007 1.00 1.72 C ATOM 161 C ASP A 12 8.917 -7.652 -6.071 1.00 1.58 C ATOM 162 O ASP A 12 8.112 -7.858 -6.968 1.00 1.83 O ATOM 163 CB ASP A 12 11.165 -7.986 -7.122 1.00 2.20 C ATOM 164 CG ASP A 12 11.544 -6.519 -6.907 1.00 2.55 C ATOM 165 OD1 ASP A 12 11.320 -6.030 -5.772 1.00 3.19 O ATOM 166 OD2 ASP A 12 12.059 -5.905 -7.866 1.00 3.06 O ATOM 0 HA ASP A 12 10.737 -8.251 -5.066 1.00 1.72 H new ATOM 0 HB2 ASP A 12 12.061 -8.607 -7.127 1.00 2.20 H new ATOM 0 HB3 ASP A 12 10.685 -8.110 -8.093 1.00 2.20 H new ATOM 171 N THR A 13 8.692 -6.781 -5.088 1.00 1.52 N ATOM 172 CA THR A 13 7.499 -5.959 -4.904 1.00 1.41 C ATOM 173 C THR A 13 6.145 -6.645 -5.206 1.00 1.32 C ATOM 174 O THR A 13 5.167 -5.934 -5.425 1.00 1.47 O ATOM 175 CB THR A 13 7.706 -4.617 -5.638 1.00 1.57 C ATOM 176 OG1 THR A 13 6.742 -3.671 -5.219 1.00 2.02 O ATOM 177 CG2 THR A 13 7.677 -4.711 -7.166 1.00 2.85 C ATOM 0 H THR A 13 9.382 -6.621 -4.354 1.00 1.52 H new ATOM 0 HA THR A 13 7.397 -5.775 -3.834 1.00 1.41 H new ATOM 0 HB THR A 13 8.713 -4.301 -5.365 1.00 1.57 H new ATOM 0 HG1 THR A 13 5.871 -4.110 -5.128 1.00 2.02 H new ATOM 0 HG21 THR A 13 7.831 -3.721 -7.594 1.00 2.85 H new ATOM 0 HG22 THR A 13 8.468 -5.380 -7.504 1.00 2.85 H new ATOM 0 HG23 THR A 13 6.711 -5.100 -7.488 1.00 2.85 H new ATOM 185 N GLU A 14 6.040 -7.981 -5.155 1.00 1.20 N ATOM 186 CA GLU A 14 4.794 -8.697 -5.427 1.00 1.08 C ATOM 187 C GLU A 14 3.731 -8.342 -4.383 1.00 1.00 C ATOM 188 O GLU A 14 2.791 -7.605 -4.662 1.00 1.27 O ATOM 189 CB GLU A 14 5.028 -10.223 -5.452 1.00 1.05 C ATOM 190 CG GLU A 14 5.027 -10.819 -6.863 1.00 1.52 C ATOM 191 CD GLU A 14 6.320 -10.554 -7.630 1.00 2.88 C ATOM 192 OE1 GLU A 14 6.215 -10.055 -8.773 1.00 3.38 O ATOM 193 OE2 GLU A 14 7.384 -10.900 -7.072 1.00 4.23 O ATOM 0 H GLU A 14 6.822 -8.593 -4.923 1.00 1.20 H new ATOM 0 HA GLU A 14 4.437 -8.389 -6.410 1.00 1.08 H new ATOM 0 HB2 GLU A 14 5.982 -10.444 -4.974 1.00 1.05 H new ATOM 0 HB3 GLU A 14 4.254 -10.711 -4.860 1.00 1.05 H new ATOM 0 HG2 GLU A 14 4.866 -11.895 -6.796 1.00 1.52 H new ATOM 0 HG3 GLU A 14 4.189 -10.406 -7.424 1.00 1.52 H new ATOM 200 N GLU A 15 3.855 -8.900 -3.177 1.00 0.78 N ATOM 201 CA GLU A 15 2.800 -8.834 -2.169 1.00 0.67 C ATOM 202 C GLU A 15 3.445 -8.630 -0.801 1.00 0.55 C ATOM 203 O GLU A 15 3.324 -9.449 0.112 1.00 0.55 O ATOM 204 CB GLU A 15 1.937 -10.104 -2.202 1.00 0.73 C ATOM 205 CG GLU A 15 1.026 -10.150 -3.436 1.00 2.02 C ATOM 206 CD GLU A 15 0.075 -11.351 -3.422 1.00 2.25 C ATOM 207 OE1 GLU A 15 -0.627 -11.529 -4.441 1.00 3.05 O ATOM 208 OE2 GLU A 15 0.046 -12.066 -2.395 1.00 2.80 O ATOM 0 H GLU A 15 4.686 -9.408 -2.875 1.00 0.78 H new ATOM 0 HA GLU A 15 2.137 -7.995 -2.379 1.00 0.67 H new ATOM 0 HB2 GLU A 15 2.584 -10.982 -2.196 1.00 0.73 H new ATOM 0 HB3 GLU A 15 1.327 -10.151 -1.300 1.00 0.73 H new ATOM 0 HG2 GLU A 15 0.443 -9.230 -3.487 1.00 2.02 H new ATOM 0 HG3 GLU A 15 1.641 -10.188 -4.335 1.00 2.02 H new ATOM 215 N LYS A 16 4.136 -7.500 -0.652 1.00 0.57 N ATOM 216 CA LYS A 16 4.826 -7.172 0.583 1.00 0.56 C ATOM 217 C LYS A 16 4.203 -5.906 1.147 1.00 0.56 C ATOM 218 O LYS A 16 4.232 -4.863 0.499 1.00 0.62 O ATOM 219 CB LYS A 16 6.337 -7.039 0.342 1.00 0.77 C ATOM 220 CG LYS A 16 6.883 -8.295 -0.355 1.00 0.85 C ATOM 221 CD LYS A 16 8.393 -8.504 -0.146 1.00 1.22 C ATOM 222 CE LYS A 16 9.132 -8.335 -1.470 1.00 1.30 C ATOM 223 NZ LYS A 16 10.506 -8.882 -1.422 1.00 1.68 N ATOM 0 H LYS A 16 4.230 -6.794 -1.382 1.00 0.57 H new ATOM 0 HA LYS A 16 4.712 -7.971 1.316 1.00 0.56 H new ATOM 0 HB2 LYS A 16 6.538 -6.160 -0.270 1.00 0.77 H new ATOM 0 HB3 LYS A 16 6.851 -6.890 1.292 1.00 0.77 H new ATOM 0 HG2 LYS A 16 6.348 -9.169 0.017 1.00 0.85 H new ATOM 0 HG3 LYS A 16 6.678 -8.226 -1.423 1.00 0.85 H new ATOM 0 HD2 LYS A 16 8.770 -7.788 0.584 1.00 1.22 H new ATOM 0 HD3 LYS A 16 8.578 -9.499 0.259 1.00 1.22 H new ATOM 0 HE2 LYS A 16 8.573 -8.834 -2.262 1.00 1.30 H new ATOM 0 HE3 LYS A 16 9.174 -7.277 -1.727 1.00 1.30 H new ATOM 0 HZ1 LYS A 16 10.967 -8.744 -2.344 1.00 1.68 H new ATOM 0 HZ2 LYS A 16 11.050 -8.389 -0.685 1.00 1.68 H new ATOM 0 HZ3 LYS A 16 10.468 -9.898 -1.203 1.00 1.68 H new ATOM 237 N CYS A 17 3.620 -5.998 2.343 1.00 0.60 N ATOM 238 CA CYS A 17 3.165 -4.833 3.076 1.00 0.64 C ATOM 239 C CYS A 17 4.429 -4.086 3.489 1.00 0.74 C ATOM 240 O CYS A 17 5.081 -4.424 4.476 1.00 0.90 O ATOM 241 CB CYS A 17 2.373 -5.315 4.300 1.00 0.70 C ATOM 242 SG CYS A 17 1.781 -3.939 5.345 1.00 0.73 S ATOM 0 H CYS A 17 3.454 -6.883 2.823 1.00 0.60 H new ATOM 0 HA CYS A 17 2.515 -4.182 2.492 1.00 0.64 H new ATOM 0 HB2 CYS A 17 1.520 -5.905 3.966 1.00 0.70 H new ATOM 0 HB3 CYS A 17 3.002 -5.975 4.898 1.00 0.70 H new ATOM 247 N THR A 18 4.772 -3.032 2.756 1.00 0.72 N ATOM 248 CA THR A 18 5.952 -2.232 3.051 1.00 0.82 C ATOM 249 C THR A 18 5.572 -1.107 4.020 1.00 0.75 C ATOM 250 O THR A 18 6.316 -0.148 4.208 1.00 0.86 O ATOM 251 CB THR A 18 6.540 -1.745 1.720 1.00 0.96 C ATOM 252 OG1 THR A 18 5.489 -1.364 0.857 1.00 1.18 O ATOM 253 CG2 THR A 18 7.318 -2.883 1.047 1.00 1.25 C ATOM 0 H THR A 18 4.242 -2.711 1.946 1.00 0.72 H new ATOM 0 HA THR A 18 6.728 -2.809 3.554 1.00 0.82 H new ATOM 0 HB THR A 18 7.203 -0.902 1.915 1.00 0.96 H new ATOM 0 HG1 THR A 18 5.861 -1.051 0.006 1.00 1.18 H new ATOM 0 HG21 THR A 18 7.733 -2.531 0.103 1.00 1.25 H new ATOM 0 HG22 THR A 18 8.128 -3.207 1.701 1.00 1.25 H new ATOM 0 HG23 THR A 18 6.647 -3.721 0.859 1.00 1.25 H new ATOM 261 N ILE A 19 4.415 -1.250 4.678 1.00 0.71 N ATOM 262 CA ILE A 19 3.945 -0.368 5.722 1.00 0.73 C ATOM 263 C ILE A 19 4.363 -0.967 7.060 1.00 0.74 C ATOM 264 O ILE A 19 5.090 -0.324 7.817 1.00 0.82 O ATOM 265 CB ILE A 19 2.433 -0.187 5.606 1.00 0.74 C ATOM 266 CG1 ILE A 19 2.185 0.396 4.208 1.00 0.61 C ATOM 267 CG2 ILE A 19 1.965 0.704 6.763 1.00 0.94 C ATOM 268 CD1 ILE A 19 0.796 0.930 3.994 1.00 0.80 C ATOM 0 H ILE A 19 3.767 -2.013 4.482 1.00 0.71 H new ATOM 0 HA ILE A 19 4.384 0.626 5.633 1.00 0.73 H new ATOM 0 HB ILE A 19 1.860 -1.110 5.694 1.00 0.74 H new ATOM 0 HG12 ILE A 19 2.901 1.199 4.030 1.00 0.61 H new ATOM 0 HG13 ILE A 19 2.382 -0.377 3.465 1.00 0.61 H new ATOM 0 HG21 ILE A 19 0.886 0.846 6.699 1.00 0.94 H new ATOM 0 HG22 ILE A 19 2.213 0.228 7.712 1.00 0.94 H new ATOM 0 HG23 ILE A 19 2.463 1.672 6.701 1.00 0.94 H new ATOM 0 HD11 ILE A 19 0.709 1.322 2.981 1.00 0.80 H new ATOM 0 HD12 ILE A 19 0.072 0.128 4.136 1.00 0.80 H new ATOM 0 HD13 ILE A 19 0.599 1.728 4.710 1.00 0.80 H new ATOM 280 N CYS A 20 3.886 -2.189 7.325 1.00 0.74 N ATOM 281 CA CYS A 20 4.193 -2.989 8.502 1.00 0.82 C ATOM 282 C CYS A 20 5.514 -3.749 8.327 1.00 0.78 C ATOM 283 O CYS A 20 6.029 -4.292 9.299 1.00 0.98 O ATOM 284 CB CYS A 20 3.034 -3.973 8.757 1.00 0.96 C ATOM 285 SG CYS A 20 2.500 -4.886 7.270 1.00 1.32 S ATOM 0 H CYS A 20 3.245 -2.664 6.690 1.00 0.74 H new ATOM 0 HA CYS A 20 4.308 -2.327 9.360 1.00 0.82 H new ATOM 0 HB2 CYS A 20 3.339 -4.688 9.521 1.00 0.96 H new ATOM 0 HB3 CYS A 20 2.184 -3.422 9.158 1.00 0.96 H new ATOM 290 N LEU A 21 6.080 -3.751 7.116 1.00 0.88 N ATOM 291 CA LEU A 21 7.332 -4.412 6.771 1.00 0.96 C ATOM 292 C LEU A 21 7.224 -5.923 6.974 1.00 1.01 C ATOM 293 O LEU A 21 8.060 -6.537 7.634 1.00 1.14 O ATOM 294 CB LEU A 21 8.535 -3.796 7.512 1.00 1.06 C ATOM 295 CG LEU A 21 8.696 -2.287 7.254 1.00 1.16 C ATOM 296 CD1 LEU A 21 8.238 -1.454 8.454 1.00 1.87 C ATOM 297 CD2 LEU A 21 10.165 -1.954 6.979 1.00 1.71 C ATOM 0 H LEU A 21 5.658 -3.272 6.321 1.00 0.88 H new ATOM 0 HA LEU A 21 7.518 -4.243 5.710 1.00 0.96 H new ATOM 0 HB2 LEU A 21 8.420 -3.965 8.583 1.00 1.06 H new ATOM 0 HB3 LEU A 21 9.446 -4.310 7.204 1.00 1.06 H new ATOM 0 HG LEU A 21 8.075 -2.043 6.392 1.00 1.16 H new ATOM 0 HD11 LEU A 21 8.368 -0.395 8.232 1.00 1.87 H new ATOM 0 HD12 LEU A 21 7.186 -1.656 8.657 1.00 1.87 H new ATOM 0 HD13 LEU A 21 8.834 -1.717 9.328 1.00 1.87 H new ATOM 0 HD21 LEU A 21 10.268 -0.884 6.798 1.00 1.71 H new ATOM 0 HD22 LEU A 21 10.770 -2.236 7.841 1.00 1.71 H new ATOM 0 HD23 LEU A 21 10.505 -2.505 6.102 1.00 1.71 H new ATOM 309 N SER A 22 6.226 -6.539 6.341 1.00 0.95 N ATOM 310 CA SER A 22 6.073 -7.986 6.345 1.00 1.01 C ATOM 311 C SER A 22 5.421 -8.435 5.049 1.00 0.86 C ATOM 312 O SER A 22 4.638 -7.703 4.449 1.00 0.88 O ATOM 313 CB SER A 22 5.263 -8.440 7.565 1.00 1.19 C ATOM 314 OG SER A 22 4.319 -7.470 7.976 1.00 1.33 O ATOM 0 H SER A 22 5.505 -6.047 5.814 1.00 0.95 H new ATOM 0 HA SER A 22 7.057 -8.451 6.415 1.00 1.01 H new ATOM 0 HB2 SER A 22 4.745 -9.370 7.329 1.00 1.19 H new ATOM 0 HB3 SER A 22 5.943 -8.654 8.390 1.00 1.19 H new ATOM 0 HG SER A 22 3.826 -7.803 8.754 1.00 1.33 H new ATOM 320 N ILE A 23 5.769 -9.637 4.604 1.00 0.82 N ATOM 321 CA ILE A 23 5.154 -10.239 3.443 1.00 0.74 C ATOM 322 C ILE A 23 3.783 -10.769 3.855 1.00 0.73 C ATOM 323 O ILE A 23 3.523 -10.987 5.038 1.00 0.86 O ATOM 324 CB ILE A 23 6.098 -11.309 2.869 1.00 0.82 C ATOM 325 CG1 ILE A 23 7.418 -10.664 2.404 1.00 1.01 C ATOM 326 CG2 ILE A 23 5.486 -11.975 1.634 1.00 0.85 C ATOM 327 CD1 ILE A 23 8.511 -10.400 3.440 1.00 1.33 C ATOM 0 H ILE A 23 6.486 -10.215 5.042 1.00 0.82 H new ATOM 0 HA ILE A 23 4.992 -9.520 2.640 1.00 0.74 H new ATOM 0 HB ILE A 23 6.267 -12.040 3.660 1.00 0.82 H new ATOM 0 HG12 ILE A 23 7.843 -11.303 1.630 1.00 1.01 H new ATOM 0 HG13 ILE A 23 7.173 -9.712 1.932 1.00 1.01 H new ATOM 0 HG21 ILE A 23 6.174 -12.727 1.248 1.00 0.85 H new ATOM 0 HG22 ILE A 23 4.544 -12.450 1.906 1.00 0.85 H new ATOM 0 HG23 ILE A 23 5.304 -11.222 0.867 1.00 0.85 H new ATOM 0 HD11 ILE A 23 9.372 -9.944 2.952 1.00 1.33 H new ATOM 0 HD12 ILE A 23 8.130 -9.726 4.207 1.00 1.33 H new ATOM 0 HD13 ILE A 23 8.811 -11.341 3.900 1.00 1.33 H new ATOM 339 N LEU A 24 2.896 -10.892 2.872 1.00 0.64 N ATOM 340 CA LEU A 24 1.500 -11.233 3.063 1.00 0.69 C ATOM 341 C LEU A 24 1.311 -12.727 2.831 1.00 0.80 C ATOM 342 O LEU A 24 1.312 -13.492 3.788 1.00 0.94 O ATOM 343 CB LEU A 24 0.680 -10.364 2.105 1.00 0.74 C ATOM 344 CG LEU A 24 0.820 -8.877 2.433 1.00 0.70 C ATOM 345 CD1 LEU A 24 0.062 -8.116 1.357 1.00 1.02 C ATOM 346 CD2 LEU A 24 0.286 -8.581 3.831 1.00 0.98 C ATOM 0 H LEU A 24 3.142 -10.752 1.892 1.00 0.64 H new ATOM 0 HA LEU A 24 1.161 -11.034 4.080 1.00 0.69 H new ATOM 0 HB2 LEU A 24 1.006 -10.543 1.081 1.00 0.74 H new ATOM 0 HB3 LEU A 24 -0.370 -10.652 2.160 1.00 0.74 H new ATOM 0 HG LEU A 24 1.865 -8.568 2.439 1.00 0.70 H new ATOM 0 HD11 LEU A 24 0.134 -7.046 1.550 1.00 1.02 H new ATOM 0 HD12 LEU A 24 0.494 -8.339 0.381 1.00 1.02 H new ATOM 0 HD13 LEU A 24 -0.985 -8.417 1.368 1.00 1.02 H new ATOM 0 HD21 LEU A 24 0.395 -7.518 4.045 1.00 0.98 H new ATOM 0 HD22 LEU A 24 -0.768 -8.856 3.884 1.00 0.98 H new ATOM 0 HD23 LEU A 24 0.848 -9.158 4.565 1.00 0.98 H new ATOM 358 N GLU A 25 1.179 -13.134 1.563 1.00 0.83 N ATOM 359 CA GLU A 25 1.283 -14.516 1.081 1.00 0.98 C ATOM 360 C GLU A 25 0.393 -15.506 1.842 1.00 1.35 C ATOM 361 O GLU A 25 0.659 -16.704 1.899 1.00 2.23 O ATOM 362 CB GLU A 25 2.758 -14.954 0.963 1.00 1.21 C ATOM 363 CG GLU A 25 3.494 -15.188 2.295 1.00 1.30 C ATOM 364 CD GLU A 25 4.963 -15.568 2.087 1.00 1.27 C ATOM 365 OE1 GLU A 25 5.223 -16.452 1.241 1.00 2.14 O ATOM 366 OE2 GLU A 25 5.814 -14.968 2.784 1.00 2.08 O ATOM 0 H GLU A 25 0.987 -12.476 0.808 1.00 0.83 H new ATOM 0 HA GLU A 25 0.872 -14.533 0.072 1.00 0.98 H new ATOM 0 HB2 GLU A 25 2.799 -15.874 0.380 1.00 1.21 H new ATOM 0 HB3 GLU A 25 3.299 -14.195 0.399 1.00 1.21 H new ATOM 0 HG2 GLU A 25 3.437 -14.285 2.903 1.00 1.30 H new ATOM 0 HG3 GLU A 25 2.991 -15.979 2.851 1.00 1.30 H new ATOM 373 N GLU A 26 -0.727 -15.011 2.359 1.00 1.68 N ATOM 374 CA GLU A 26 -1.749 -15.798 3.023 1.00 2.18 C ATOM 375 C GLU A 26 -3.088 -15.172 2.641 1.00 1.52 C ATOM 376 O GLU A 26 -3.158 -14.449 1.647 1.00 2.31 O ATOM 377 CB GLU A 26 -1.478 -15.830 4.539 1.00 3.43 C ATOM 378 CG GLU A 26 -1.977 -17.140 5.171 1.00 4.53 C ATOM 379 CD GLU A 26 -2.896 -16.901 6.368 1.00 5.68 C ATOM 380 OE1 GLU A 26 -4.073 -16.573 6.098 1.00 6.04 O ATOM 381 OE2 GLU A 26 -2.429 -17.072 7.516 1.00 6.70 O ATOM 0 H GLU A 26 -0.951 -14.017 2.324 1.00 1.68 H new ATOM 0 HA GLU A 26 -1.753 -16.843 2.713 1.00 2.18 H new ATOM 0 HB2 GLU A 26 -0.409 -15.720 4.721 1.00 3.43 H new ATOM 0 HB3 GLU A 26 -1.971 -14.983 5.016 1.00 3.43 H new ATOM 0 HG2 GLU A 26 -2.510 -17.722 4.419 1.00 4.53 H new ATOM 0 HG3 GLU A 26 -1.121 -17.736 5.488 1.00 4.53 H new ATOM 388 N GLY A 27 -4.149 -15.400 3.409 1.00 2.24 N ATOM 389 CA GLY A 27 -5.439 -14.773 3.160 1.00 2.31 C ATOM 390 C GLY A 27 -5.475 -13.336 3.680 1.00 1.89 C ATOM 391 O GLY A 27 -6.443 -12.946 4.330 1.00 2.16 O ATOM 0 H GLY A 27 -4.138 -16.022 4.217 1.00 2.24 H new ATOM 0 HA2 GLY A 27 -5.647 -14.779 2.090 1.00 2.31 H new ATOM 0 HA3 GLY A 27 -6.226 -15.354 3.641 1.00 2.31 H new ATOM 395 N GLU A 28 -4.441 -12.543 3.394 1.00 1.49 N ATOM 396 CA GLU A 28 -4.423 -11.131 3.731 1.00 1.38 C ATOM 397 C GLU A 28 -5.123 -10.344 2.625 1.00 1.04 C ATOM 398 O GLU A 28 -5.161 -10.780 1.475 1.00 1.25 O ATOM 399 CB GLU A 28 -2.967 -10.682 3.884 1.00 1.73 C ATOM 400 CG GLU A 28 -2.363 -11.135 5.223 1.00 2.36 C ATOM 401 CD GLU A 28 -2.771 -10.186 6.350 1.00 3.38 C ATOM 402 OE1 GLU A 28 -3.943 -9.745 6.347 1.00 4.17 O ATOM 403 OE2 GLU A 28 -1.892 -9.772 7.137 1.00 4.29 O ATOM 0 H GLU A 28 -3.597 -12.867 2.923 1.00 1.49 H new ATOM 0 HA GLU A 28 -4.949 -10.951 4.669 1.00 1.38 H new ATOM 0 HB2 GLU A 28 -2.375 -11.087 3.063 1.00 1.73 H new ATOM 0 HB3 GLU A 28 -2.913 -9.596 3.811 1.00 1.73 H new ATOM 0 HG2 GLU A 28 -2.697 -12.147 5.454 1.00 2.36 H new ATOM 0 HG3 GLU A 28 -1.276 -11.168 5.145 1.00 2.36 H new ATOM 410 N ASP A 29 -5.674 -9.176 2.959 1.00 0.95 N ATOM 411 CA ASP A 29 -6.428 -8.361 2.014 1.00 0.87 C ATOM 412 C ASP A 29 -5.559 -7.208 1.507 1.00 0.74 C ATOM 413 O ASP A 29 -4.589 -6.812 2.156 1.00 0.92 O ATOM 414 CB ASP A 29 -7.708 -7.857 2.689 1.00 1.13 C ATOM 415 CG ASP A 29 -8.615 -7.126 1.701 1.00 2.31 C ATOM 416 OD1 ASP A 29 -8.566 -7.490 0.506 1.00 3.38 O ATOM 417 OD2 ASP A 29 -9.329 -6.203 2.142 1.00 3.17 O ATOM 0 H ASP A 29 -5.608 -8.771 3.893 1.00 0.95 H new ATOM 0 HA ASP A 29 -6.713 -8.959 1.149 1.00 0.87 H new ATOM 0 HB2 ASP A 29 -8.247 -8.699 3.124 1.00 1.13 H new ATOM 0 HB3 ASP A 29 -7.448 -7.188 3.509 1.00 1.13 H new ATOM 422 N VAL A 30 -5.876 -6.644 0.344 1.00 0.85 N ATOM 423 CA VAL A 30 -5.054 -5.635 -0.306 1.00 0.86 C ATOM 424 C VAL A 30 -5.946 -4.582 -0.926 1.00 0.83 C ATOM 425 O VAL A 30 -7.094 -4.825 -1.289 1.00 1.06 O ATOM 426 CB VAL A 30 -4.123 -6.292 -1.339 1.00 1.01 C ATOM 427 CG1 VAL A 30 -4.889 -7.150 -2.356 1.00 2.98 C ATOM 428 CG2 VAL A 30 -3.206 -5.341 -2.118 1.00 2.59 C ATOM 0 H VAL A 30 -6.721 -6.880 -0.177 1.00 0.85 H new ATOM 0 HA VAL A 30 -4.418 -5.143 0.429 1.00 0.86 H new ATOM 0 HB VAL A 30 -3.483 -6.909 -0.709 1.00 1.01 H new ATOM 0 HG11 VAL A 30 -4.186 -7.591 -3.063 1.00 2.98 H new ATOM 0 HG12 VAL A 30 -5.424 -7.943 -1.833 1.00 2.98 H new ATOM 0 HG13 VAL A 30 -5.602 -6.526 -2.895 1.00 2.98 H new ATOM 0 HG21 VAL A 30 -2.596 -5.914 -2.816 1.00 2.59 H new ATOM 0 HG22 VAL A 30 -3.812 -4.623 -2.671 1.00 2.59 H new ATOM 0 HG23 VAL A 30 -2.558 -4.809 -1.422 1.00 2.59 H new ATOM 438 N ARG A 31 -5.374 -3.399 -1.094 1.00 0.80 N ATOM 439 CA ARG A 31 -6.026 -2.339 -1.838 1.00 0.83 C ATOM 440 C ARG A 31 -4.976 -1.631 -2.676 1.00 0.80 C ATOM 441 O ARG A 31 -4.141 -0.898 -2.153 1.00 1.14 O ATOM 442 CB ARG A 31 -6.776 -1.385 -0.892 1.00 1.02 C ATOM 443 CG ARG A 31 -8.144 -1.062 -1.499 1.00 1.29 C ATOM 444 CD ARG A 31 -8.829 0.078 -0.739 1.00 1.56 C ATOM 445 NE ARG A 31 -10.213 0.280 -1.195 1.00 2.23 N ATOM 446 CZ ARG A 31 -10.591 0.847 -2.349 1.00 3.12 C ATOM 447 NH1 ARG A 31 -11.888 0.971 -2.634 1.00 3.86 N ATOM 448 NH2 ARG A 31 -9.679 1.285 -3.219 1.00 4.21 N ATOM 0 H ARG A 31 -4.457 -3.151 -0.723 1.00 0.80 H new ATOM 0 HA ARG A 31 -6.783 -2.750 -2.505 1.00 0.83 H new ATOM 0 HB2 ARG A 31 -6.897 -1.845 0.089 1.00 1.02 H new ATOM 0 HB3 ARG A 31 -6.202 -0.470 -0.746 1.00 1.02 H new ATOM 0 HG2 ARG A 31 -8.024 -0.785 -2.546 1.00 1.29 H new ATOM 0 HG3 ARG A 31 -8.775 -1.950 -1.475 1.00 1.29 H new ATOM 0 HD2 ARG A 31 -8.826 -0.142 0.328 1.00 1.56 H new ATOM 0 HD3 ARG A 31 -8.262 0.999 -0.876 1.00 1.56 H new ATOM 0 HE ARG A 31 -10.955 -0.042 -0.574 1.00 2.23 H new ATOM 0 HH11 ARG A 31 -12.590 0.635 -1.974 1.00 3.86 H new ATOM 0 HH12 ARG A 31 -12.178 1.402 -3.512 1.00 3.86 H new ATOM 0 HH21 ARG A 31 -8.686 1.189 -3.008 1.00 4.21 H new ATOM 0 HH22 ARG A 31 -9.975 1.715 -4.095 1.00 4.21 H new ATOM 462 N ARG A 32 -4.996 -1.859 -3.988 1.00 0.75 N ATOM 463 CA ARG A 32 -4.170 -1.057 -4.872 1.00 0.76 C ATOM 464 C ARG A 32 -4.725 0.359 -4.876 1.00 0.70 C ATOM 465 O ARG A 32 -5.931 0.561 -5.028 1.00 0.95 O ATOM 466 CB ARG A 32 -4.089 -1.658 -6.282 1.00 0.85 C ATOM 467 CG ARG A 32 -5.441 -1.762 -7.002 1.00 1.25 C ATOM 468 CD ARG A 32 -5.684 -0.593 -7.966 1.00 1.10 C ATOM 469 NE ARG A 32 -7.081 -0.545 -8.420 1.00 1.78 N ATOM 470 CZ ARG A 32 -7.656 -1.361 -9.314 1.00 1.85 C ATOM 471 NH1 ARG A 32 -8.946 -1.213 -9.618 1.00 2.48 N ATOM 472 NH2 ARG A 32 -6.947 -2.326 -9.900 1.00 2.89 N ATOM 0 H ARG A 32 -5.560 -2.573 -4.448 1.00 0.75 H new ATOM 0 HA ARG A 32 -3.143 -1.042 -4.508 1.00 0.76 H new ATOM 0 HB2 ARG A 32 -3.415 -1.050 -6.885 1.00 0.85 H new ATOM 0 HB3 ARG A 32 -3.648 -2.653 -6.216 1.00 0.85 H new ATOM 0 HG2 ARG A 32 -5.483 -2.700 -7.555 1.00 1.25 H new ATOM 0 HG3 ARG A 32 -6.241 -1.792 -6.263 1.00 1.25 H new ATOM 0 HD2 ARG A 32 -5.429 0.345 -7.472 1.00 1.10 H new ATOM 0 HD3 ARG A 32 -5.024 -0.689 -8.828 1.00 1.10 H new ATOM 0 HE ARG A 32 -7.671 0.181 -8.014 1.00 1.78 H new ATOM 0 HH11 ARG A 32 -9.495 -0.479 -9.170 1.00 2.48 H new ATOM 0 HH12 ARG A 32 -9.384 -1.834 -10.298 1.00 2.48 H new ATOM 0 HH21 ARG A 32 -5.961 -2.447 -9.669 1.00 2.89 H new ATOM 0 HH22 ARG A 32 -7.391 -2.944 -10.580 1.00 2.89 H new ATOM 486 N LEU A 33 -3.842 1.335 -4.710 1.00 0.66 N ATOM 487 CA LEU A 33 -4.147 2.735 -4.855 1.00 0.65 C ATOM 488 C LEU A 33 -4.534 2.995 -6.311 1.00 0.68 C ATOM 489 O LEU A 33 -4.041 2.305 -7.205 1.00 0.77 O ATOM 490 CB LEU A 33 -2.888 3.547 -4.510 1.00 0.93 C ATOM 491 CG LEU A 33 -2.148 3.117 -3.233 1.00 1.04 C ATOM 492 CD1 LEU A 33 -1.087 4.157 -2.869 1.00 2.22 C ATOM 493 CD2 LEU A 33 -3.073 2.880 -2.040 1.00 1.25 C ATOM 0 H LEU A 33 -2.868 1.159 -4.464 1.00 0.66 H new ATOM 0 HA LEU A 33 -4.965 3.023 -4.195 1.00 0.65 H new ATOM 0 HB2 LEU A 33 -2.195 3.483 -5.349 1.00 0.93 H new ATOM 0 HB3 LEU A 33 -3.170 4.595 -4.409 1.00 0.93 H new ATOM 0 HG LEU A 33 -1.680 2.159 -3.457 1.00 1.04 H new ATOM 0 HD11 LEU A 33 -0.567 3.845 -1.963 1.00 2.22 H new ATOM 0 HD12 LEU A 33 -0.371 4.247 -3.686 1.00 2.22 H new ATOM 0 HD13 LEU A 33 -1.566 5.121 -2.699 1.00 2.22 H new ATOM 0 HD21 LEU A 33 -2.482 2.580 -1.175 1.00 1.25 H new ATOM 0 HD22 LEU A 33 -3.612 3.799 -1.809 1.00 1.25 H new ATOM 0 HD23 LEU A 33 -3.786 2.092 -2.283 1.00 1.25 H new ATOM 505 N PRO A 34 -5.291 4.066 -6.586 1.00 0.70 N ATOM 506 CA PRO A 34 -5.474 4.574 -7.942 1.00 0.77 C ATOM 507 C PRO A 34 -4.130 4.956 -8.577 1.00 0.80 C ATOM 508 O PRO A 34 -3.983 4.967 -9.795 1.00 0.90 O ATOM 509 CB PRO A 34 -6.393 5.792 -7.785 1.00 0.78 C ATOM 510 CG PRO A 34 -6.109 6.274 -6.361 1.00 0.70 C ATOM 511 CD PRO A 34 -5.887 4.965 -5.611 1.00 0.66 C ATOM 0 HA PRO A 34 -5.907 3.826 -8.607 1.00 0.77 H new ATOM 0 HB2 PRO A 34 -6.167 6.563 -8.522 1.00 0.78 H new ATOM 0 HB3 PRO A 34 -7.441 5.523 -7.916 1.00 0.78 H new ATOM 0 HG2 PRO A 34 -5.233 6.921 -6.318 1.00 0.70 H new ATOM 0 HG3 PRO A 34 -6.944 6.841 -5.950 1.00 0.70 H new ATOM 0 HD2 PRO A 34 -5.229 5.109 -4.754 1.00 0.66 H new ATOM 0 HD3 PRO A 34 -6.826 4.565 -5.229 1.00 0.66 H new ATOM 519 N CYS A 35 -3.131 5.229 -7.738 1.00 0.75 N ATOM 520 CA CYS A 35 -1.802 5.724 -8.052 1.00 0.80 C ATOM 521 C CYS A 35 -0.875 4.560 -8.452 1.00 0.86 C ATOM 522 O CYS A 35 0.348 4.671 -8.288 1.00 0.97 O ATOM 523 CB CYS A 35 -1.374 6.364 -6.721 1.00 0.90 C ATOM 524 SG CYS A 35 0.303 7.048 -6.683 1.00 1.86 S ATOM 0 H CYS A 35 -3.248 5.096 -6.734 1.00 0.75 H new ATOM 0 HA CYS A 35 -1.766 6.418 -8.892 1.00 0.80 H new ATOM 0 HB2 CYS A 35 -2.077 7.161 -6.479 1.00 0.90 H new ATOM 0 HB3 CYS A 35 -1.459 5.614 -5.934 1.00 0.90 H new ATOM 0 HG CYS A 35 0.834 6.831 -5.516 1.00 1.86 H new ATOM 529 N MET A 36 -1.437 3.445 -8.932 1.00 0.93 N ATOM 530 CA MET A 36 -0.779 2.165 -9.154 1.00 0.97 C ATOM 531 C MET A 36 0.343 1.909 -8.151 1.00 0.99 C ATOM 532 O MET A 36 1.528 2.071 -8.433 1.00 1.16 O ATOM 533 CB MET A 36 -0.303 2.014 -10.605 1.00 1.12 C ATOM 534 CG MET A 36 -1.499 1.790 -11.532 1.00 1.32 C ATOM 535 SD MET A 36 -1.068 1.327 -13.231 1.00 2.12 S ATOM 536 CE MET A 36 -0.433 2.905 -13.848 1.00 3.16 C ATOM 0 H MET A 36 -2.424 3.417 -9.190 1.00 0.93 H new ATOM 0 HA MET A 36 -1.528 1.392 -8.982 1.00 0.97 H new ATOM 0 HB2 MET A 36 0.242 2.907 -10.912 1.00 1.12 H new ATOM 0 HB3 MET A 36 0.389 1.176 -10.683 1.00 1.12 H new ATOM 0 HG2 MET A 36 -2.129 1.009 -11.106 1.00 1.32 H new ATOM 0 HG3 MET A 36 -2.096 2.702 -11.559 1.00 1.32 H new ATOM 0 HE1 MET A 36 -0.123 2.791 -14.887 1.00 3.16 H new ATOM 0 HE2 MET A 36 -1.215 3.662 -13.783 1.00 3.16 H new ATOM 0 HE3 MET A 36 0.422 3.214 -13.246 1.00 3.16 H new ATOM 546 N HIS A 37 -0.059 1.514 -6.949 1.00 0.89 N ATOM 547 CA HIS A 37 0.829 1.223 -5.840 1.00 0.96 C ATOM 548 C HIS A 37 0.082 0.166 -5.007 1.00 1.00 C ATOM 549 O HIS A 37 -1.147 0.216 -4.950 1.00 1.58 O ATOM 550 CB HIS A 37 1.112 2.552 -5.102 1.00 1.02 C ATOM 551 CG HIS A 37 2.477 3.156 -5.386 1.00 1.16 C ATOM 552 ND1 HIS A 37 2.824 4.263 -6.196 1.00 1.15 N ATOM 553 CD2 HIS A 37 3.612 2.692 -4.781 1.00 1.48 C ATOM 554 CE1 HIS A 37 4.148 4.408 -6.050 1.00 1.44 C ATOM 555 NE2 HIS A 37 4.651 3.484 -5.211 1.00 1.68 N ATOM 0 H HIS A 37 -1.044 1.385 -6.716 1.00 0.89 H new ATOM 0 HA HIS A 37 1.806 0.824 -6.111 1.00 0.96 H new ATOM 0 HB2 HIS A 37 0.345 3.276 -5.377 1.00 1.02 H new ATOM 0 HB3 HIS A 37 1.020 2.383 -4.029 1.00 1.02 H new ATOM 0 HD1 HIS A 37 2.199 4.830 -6.769 1.00 1.15 H new ATOM 0 HD2 HIS A 37 3.680 1.861 -4.095 1.00 1.48 H new ATOM 0 HE1 HIS A 37 4.736 5.169 -6.542 1.00 1.44 H new ATOM 563 N LEU A 38 0.768 -0.823 -4.421 1.00 0.97 N ATOM 564 CA LEU A 38 0.140 -1.975 -3.763 1.00 0.93 C ATOM 565 C LEU A 38 0.400 -1.886 -2.269 1.00 0.83 C ATOM 566 O LEU A 38 1.540 -1.650 -1.879 1.00 1.19 O ATOM 567 CB LEU A 38 0.718 -3.283 -4.345 1.00 1.51 C ATOM 568 CG LEU A 38 0.389 -4.552 -3.522 1.00 0.94 C ATOM 569 CD1 LEU A 38 0.049 -5.716 -4.452 1.00 1.64 C ATOM 570 CD2 LEU A 38 1.558 -4.976 -2.627 1.00 2.31 C ATOM 0 H LEU A 38 1.787 -0.846 -4.390 1.00 0.97 H new ATOM 0 HA LEU A 38 -0.936 -1.971 -3.938 1.00 0.93 H new ATOM 0 HB2 LEU A 38 0.338 -3.414 -5.358 1.00 1.51 H new ATOM 0 HB3 LEU A 38 1.801 -3.185 -4.421 1.00 1.51 H new ATOM 0 HG LEU A 38 -0.465 -4.304 -2.891 1.00 0.94 H new ATOM 0 HD11 LEU A 38 -0.180 -6.601 -3.858 1.00 1.64 H new ATOM 0 HD12 LEU A 38 -0.816 -5.454 -5.061 1.00 1.64 H new ATOM 0 HD13 LEU A 38 0.900 -5.924 -5.100 1.00 1.64 H new ATOM 0 HD21 LEU A 38 1.283 -5.870 -2.068 1.00 2.31 H new ATOM 0 HD22 LEU A 38 2.431 -5.188 -3.245 1.00 2.31 H new ATOM 0 HD23 LEU A 38 1.794 -4.171 -1.931 1.00 2.31 H new ATOM 582 N PHE A 39 -0.629 -2.090 -1.437 1.00 0.73 N ATOM 583 CA PHE A 39 -0.475 -2.095 0.007 1.00 0.95 C ATOM 584 C PHE A 39 -1.578 -2.934 0.657 1.00 1.21 C ATOM 585 O PHE A 39 -2.688 -3.030 0.140 1.00 2.59 O ATOM 586 CB PHE A 39 -0.541 -0.661 0.544 1.00 1.17 C ATOM 587 CG PHE A 39 0.665 0.211 0.253 1.00 1.08 C ATOM 588 CD1 PHE A 39 0.542 1.381 -0.519 1.00 1.78 C ATOM 589 CD2 PHE A 39 1.915 -0.130 0.798 1.00 1.81 C ATOM 590 CE1 PHE A 39 1.660 2.213 -0.726 1.00 1.81 C ATOM 591 CE2 PHE A 39 3.023 0.714 0.614 1.00 2.17 C ATOM 592 CZ PHE A 39 2.898 1.883 -0.152 1.00 1.63 C ATOM 0 H PHE A 39 -1.585 -2.255 -1.753 1.00 0.73 H new ATOM 0 HA PHE A 39 0.494 -2.531 0.251 1.00 0.95 H new ATOM 0 HB2 PHE A 39 -1.424 -0.177 0.126 1.00 1.17 H new ATOM 0 HB3 PHE A 39 -0.682 -0.704 1.624 1.00 1.17 H new ATOM 0 HD1 PHE A 39 -0.412 1.642 -0.954 1.00 1.78 H new ATOM 0 HD2 PHE A 39 2.024 -1.045 1.361 1.00 1.81 H new ATOM 0 HE1 PHE A 39 1.565 3.105 -1.327 1.00 1.81 H new ATOM 0 HE2 PHE A 39 3.973 0.463 1.063 1.00 2.17 H new ATOM 0 HZ PHE A 39 3.752 2.527 -0.300 1.00 1.63 H new ATOM 602 N HIS A 40 -1.260 -3.516 1.815 1.00 0.60 N ATOM 603 CA HIS A 40 -2.159 -4.245 2.711 1.00 0.55 C ATOM 604 C HIS A 40 -3.378 -3.375 3.009 1.00 0.58 C ATOM 605 O HIS A 40 -3.185 -2.224 3.390 1.00 1.25 O ATOM 606 CB HIS A 40 -1.346 -4.466 3.995 1.00 0.72 C ATOM 607 CG HIS A 40 -1.749 -5.526 4.982 1.00 0.58 C ATOM 608 ND1 HIS A 40 -1.039 -5.765 6.160 1.00 0.72 N ATOM 609 CD2 HIS A 40 -2.788 -6.403 4.893 1.00 0.73 C ATOM 610 CE1 HIS A 40 -1.656 -6.795 6.755 1.00 0.98 C ATOM 611 NE2 HIS A 40 -2.718 -7.178 6.027 1.00 1.00 N ATOM 0 H HIS A 40 -0.306 -3.489 2.175 1.00 0.60 H new ATOM 0 HA HIS A 40 -2.510 -5.185 2.285 1.00 0.55 H new ATOM 0 HB2 HIS A 40 -0.321 -4.681 3.693 1.00 0.72 H new ATOM 0 HB3 HIS A 40 -1.328 -3.517 4.531 1.00 0.72 H new ATOM 0 HD2 HIS A 40 -3.515 -6.475 4.098 1.00 0.73 H new ATOM 0 HE1 HIS A 40 -1.345 -7.250 7.684 1.00 0.98 H new ATOM 0 HE2 HIS A 40 -3.368 -7.924 6.275 1.00 1.00 H new ATOM 619 N GLN A 41 -4.604 -3.892 2.875 1.00 0.66 N ATOM 620 CA GLN A 41 -5.818 -3.090 3.041 1.00 0.79 C ATOM 621 C GLN A 41 -5.852 -2.409 4.408 1.00 0.86 C ATOM 622 O GLN A 41 -6.279 -1.262 4.514 1.00 1.15 O ATOM 623 CB GLN A 41 -7.063 -3.958 2.796 1.00 1.05 C ATOM 624 CG GLN A 41 -8.381 -3.164 2.864 1.00 1.17 C ATOM 625 CD GLN A 41 -8.874 -2.894 4.288 1.00 1.51 C ATOM 626 OE1 GLN A 41 -8.501 -3.571 5.240 1.00 2.71 O ATOM 627 NE2 GLN A 41 -9.715 -1.882 4.467 1.00 2.65 N ATOM 0 H GLN A 41 -4.781 -4.871 2.650 1.00 0.66 H new ATOM 0 HA GLN A 41 -5.814 -2.293 2.297 1.00 0.79 H new ATOM 0 HB2 GLN A 41 -6.981 -4.430 1.817 1.00 1.05 H new ATOM 0 HB3 GLN A 41 -7.091 -4.759 3.535 1.00 1.05 H new ATOM 0 HG2 GLN A 41 -8.246 -2.212 2.351 1.00 1.17 H new ATOM 0 HG3 GLN A 41 -9.152 -3.712 2.322 1.00 1.17 H new ATOM 0 HE21 GLN A 41 -10.019 -1.325 3.669 1.00 2.65 H new ATOM 0 HE22 GLN A 41 -10.056 -1.662 5.403 1.00 2.65 H new ATOM 636 N VAL A 42 -5.410 -3.104 5.455 1.00 0.86 N ATOM 637 CA VAL A 42 -5.382 -2.522 6.785 1.00 0.99 C ATOM 638 C VAL A 42 -4.332 -1.410 6.836 1.00 0.98 C ATOM 639 O VAL A 42 -4.630 -0.290 7.239 1.00 1.22 O ATOM 640 CB VAL A 42 -5.131 -3.619 7.833 1.00 1.07 C ATOM 641 CG1 VAL A 42 -5.115 -3.042 9.253 1.00 1.19 C ATOM 642 CG2 VAL A 42 -6.233 -4.685 7.758 1.00 1.23 C ATOM 0 H VAL A 42 -5.070 -4.064 5.404 1.00 0.86 H new ATOM 0 HA VAL A 42 -6.347 -2.072 7.019 1.00 0.99 H new ATOM 0 HB VAL A 42 -4.159 -4.060 7.614 1.00 1.07 H new ATOM 0 HG11 VAL A 42 -4.935 -3.844 9.969 1.00 1.19 H new ATOM 0 HG12 VAL A 42 -4.323 -2.298 9.335 1.00 1.19 H new ATOM 0 HG13 VAL A 42 -6.076 -2.573 9.466 1.00 1.19 H new ATOM 0 HG21 VAL A 42 -6.044 -5.456 8.505 1.00 1.23 H new ATOM 0 HG22 VAL A 42 -7.201 -4.222 7.951 1.00 1.23 H new ATOM 0 HG23 VAL A 42 -6.237 -5.135 6.765 1.00 1.23 H new ATOM 652 N CYS A 43 -3.080 -1.711 6.476 1.00 0.83 N ATOM 653 CA CYS A 43 -1.986 -0.822 6.842 1.00 0.96 C ATOM 654 C CYS A 43 -1.972 0.431 5.960 1.00 0.63 C ATOM 655 O CYS A 43 -1.565 1.498 6.416 1.00 0.61 O ATOM 656 CB CYS A 43 -0.671 -1.583 6.723 1.00 1.28 C ATOM 657 SG CYS A 43 -0.733 -3.048 7.779 1.00 1.89 S ATOM 0 H CYS A 43 -2.809 -2.540 5.947 1.00 0.83 H new ATOM 0 HA CYS A 43 -2.123 -0.490 7.871 1.00 0.96 H new ATOM 0 HB2 CYS A 43 -0.498 -1.874 5.687 1.00 1.28 H new ATOM 0 HB3 CYS A 43 0.161 -0.943 7.017 1.00 1.28 H new ATOM 0 HG CYS A 43 -1.078 -4.081 7.069 1.00 1.89 H new ATOM 662 N VAL A 44 -2.384 0.327 4.693 1.00 0.51 N ATOM 663 CA VAL A 44 -2.602 1.510 3.872 1.00 0.49 C ATOM 664 C VAL A 44 -3.499 2.487 4.627 1.00 0.58 C ATOM 665 O VAL A 44 -3.171 3.667 4.714 1.00 0.62 O ATOM 666 CB VAL A 44 -3.158 1.157 2.482 1.00 0.62 C ATOM 667 CG1 VAL A 44 -4.576 0.590 2.486 1.00 1.61 C ATOM 668 CG2 VAL A 44 -3.148 2.378 1.560 1.00 1.66 C ATOM 0 H VAL A 44 -2.570 -0.558 4.222 1.00 0.51 H new ATOM 0 HA VAL A 44 -1.642 1.992 3.686 1.00 0.49 H new ATOM 0 HB VAL A 44 -2.490 0.375 2.120 1.00 0.62 H new ATOM 0 HG11 VAL A 44 -4.883 0.371 1.463 1.00 1.61 H new ATOM 0 HG12 VAL A 44 -4.600 -0.326 3.076 1.00 1.61 H new ATOM 0 HG13 VAL A 44 -5.258 1.320 2.921 1.00 1.61 H new ATOM 0 HG21 VAL A 44 -3.546 2.100 0.584 1.00 1.66 H new ATOM 0 HG22 VAL A 44 -3.765 3.166 1.993 1.00 1.66 H new ATOM 0 HG23 VAL A 44 -2.126 2.739 1.445 1.00 1.66 H new ATOM 678 N ASP A 45 -4.583 2.003 5.237 1.00 0.70 N ATOM 679 CA ASP A 45 -5.555 2.820 5.956 1.00 0.93 C ATOM 680 C ASP A 45 -5.078 3.093 7.392 1.00 1.01 C ATOM 681 O ASP A 45 -5.835 3.036 8.355 1.00 1.19 O ATOM 682 CB ASP A 45 -6.903 2.086 5.923 1.00 1.11 C ATOM 683 CG ASP A 45 -8.076 2.998 6.272 1.00 1.41 C ATOM 684 OD1 ASP A 45 -7.978 4.200 5.943 1.00 2.25 O ATOM 685 OD2 ASP A 45 -9.093 2.462 6.770 1.00 2.53 O ATOM 0 H ASP A 45 -4.812 1.009 5.243 1.00 0.70 H new ATOM 0 HA ASP A 45 -5.666 3.795 5.481 1.00 0.93 H new ATOM 0 HB2 ASP A 45 -7.059 1.664 4.930 1.00 1.11 H new ATOM 0 HB3 ASP A 45 -6.875 1.251 6.624 1.00 1.11 H new ATOM 690 N GLN A 46 -3.784 3.382 7.537 1.00 0.94 N ATOM 691 CA GLN A 46 -3.114 3.690 8.785 1.00 1.06 C ATOM 692 C GLN A 46 -1.949 4.626 8.457 1.00 0.98 C ATOM 693 O GLN A 46 -1.906 5.765 8.913 1.00 1.15 O ATOM 694 CB GLN A 46 -2.654 2.378 9.438 1.00 1.17 C ATOM 695 CG GLN A 46 -2.029 2.574 10.821 1.00 1.16 C ATOM 696 CD GLN A 46 -1.441 1.263 11.332 1.00 1.51 C ATOM 697 OE1 GLN A 46 -0.242 1.151 11.557 1.00 2.07 O ATOM 698 NE2 GLN A 46 -2.263 0.235 11.500 1.00 2.63 N ATOM 0 H GLN A 46 -3.148 3.407 6.740 1.00 0.94 H new ATOM 0 HA GLN A 46 -3.771 4.189 9.498 1.00 1.06 H new ATOM 0 HB2 GLN A 46 -3.507 1.705 9.525 1.00 1.17 H new ATOM 0 HB3 GLN A 46 -1.929 1.891 8.786 1.00 1.17 H new ATOM 0 HG2 GLN A 46 -1.249 3.334 10.770 1.00 1.16 H new ATOM 0 HG3 GLN A 46 -2.783 2.938 11.519 1.00 1.16 H new ATOM 0 HE21 GLN A 46 -3.259 0.342 11.309 1.00 2.63 H new ATOM 0 HE22 GLN A 46 -1.899 -0.662 11.820 1.00 2.63 H new ATOM 707 N ARG A 47 -1.002 4.168 7.632 1.00 0.84 N ATOM 708 CA ARG A 47 0.124 4.999 7.221 1.00 0.84 C ATOM 709 C ARG A 47 -0.343 6.115 6.294 1.00 0.78 C ATOM 710 O ARG A 47 0.101 7.253 6.435 1.00 0.89 O ATOM 711 CB ARG A 47 1.206 4.137 6.570 1.00 0.92 C ATOM 712 CG ARG A 47 2.568 4.845 6.480 1.00 1.16 C ATOM 713 CD ARG A 47 3.509 4.096 5.524 1.00 1.28 C ATOM 714 NE ARG A 47 4.936 4.323 5.819 1.00 1.82 N ATOM 715 CZ ARG A 47 5.737 3.484 6.499 1.00 2.94 C ATOM 716 NH1 ARG A 47 7.059 3.658 6.480 1.00 3.41 N ATOM 717 NH2 ARG A 47 5.219 2.474 7.197 1.00 4.01 N ATOM 0 H ARG A 47 -0.997 3.227 7.238 1.00 0.84 H new ATOM 0 HA ARG A 47 0.559 5.470 8.103 1.00 0.84 H new ATOM 0 HB2 ARG A 47 1.319 3.215 7.140 1.00 0.92 H new ATOM 0 HB3 ARG A 47 0.883 3.854 5.568 1.00 0.92 H new ATOM 0 HG2 ARG A 47 2.429 5.869 6.133 1.00 1.16 H new ATOM 0 HG3 ARG A 47 3.019 4.903 7.471 1.00 1.16 H new ATOM 0 HD2 ARG A 47 3.298 3.028 5.580 1.00 1.28 H new ATOM 0 HD3 ARG A 47 3.302 4.409 4.501 1.00 1.28 H new ATOM 0 HE ARG A 47 5.351 5.190 5.478 1.00 1.82 H new ATOM 0 HH11 ARG A 47 7.464 4.429 5.949 1.00 3.41 H new ATOM 0 HH12 ARG A 47 7.665 3.020 6.997 1.00 3.41 H new ATOM 0 HH21 ARG A 47 4.209 2.334 7.218 1.00 4.01 H new ATOM 0 HH22 ARG A 47 5.833 1.841 7.711 1.00 4.01 H new ATOM 731 N LEU A 48 -1.223 5.816 5.334 1.00 0.71 N ATOM 732 CA LEU A 48 -1.661 6.801 4.357 1.00 0.79 C ATOM 733 C LEU A 48 -2.901 7.519 4.897 1.00 0.95 C ATOM 734 O LEU A 48 -3.901 7.665 4.199 1.00 1.64 O ATOM 735 CB LEU A 48 -1.939 6.161 2.979 1.00 0.83 C ATOM 736 CG LEU A 48 -0.715 5.689 2.176 1.00 0.82 C ATOM 737 CD1 LEU A 48 0.191 6.860 1.783 1.00 0.89 C ATOM 738 CD2 LEU A 48 0.124 4.632 2.899 1.00 0.85 C ATOM 0 H LEU A 48 -1.644 4.894 5.218 1.00 0.71 H new ATOM 0 HA LEU A 48 -0.860 7.525 4.203 1.00 0.79 H new ATOM 0 HB2 LEU A 48 -2.598 5.306 3.128 1.00 0.83 H new ATOM 0 HB3 LEU A 48 -2.486 6.883 2.373 1.00 0.83 H new ATOM 0 HG LEU A 48 -1.132 5.227 1.281 1.00 0.82 H new ATOM 0 HD11 LEU A 48 1.044 6.486 1.217 1.00 0.89 H new ATOM 0 HD12 LEU A 48 -0.371 7.564 1.169 1.00 0.89 H new ATOM 0 HD13 LEU A 48 0.545 7.364 2.682 1.00 0.89 H new ATOM 0 HD21 LEU A 48 0.969 4.347 2.272 1.00 0.85 H new ATOM 0 HD22 LEU A 48 0.491 5.041 3.840 1.00 0.85 H new ATOM 0 HD23 LEU A 48 -0.491 3.754 3.100 1.00 0.85 H new ATOM 750 N ILE A 49 -2.829 7.981 6.148 1.00 1.00 N ATOM 751 CA ILE A 49 -3.867 8.797 6.757 1.00 1.12 C ATOM 752 C ILE A 49 -3.362 10.236 6.726 1.00 1.13 C ATOM 753 O ILE A 49 -3.875 11.085 5.997 1.00 1.68 O ATOM 754 CB ILE A 49 -4.183 8.276 8.177 1.00 1.32 C ATOM 755 CG1 ILE A 49 -4.796 6.863 8.141 1.00 1.58 C ATOM 756 CG2 ILE A 49 -5.099 9.232 8.953 1.00 2.36 C ATOM 757 CD1 ILE A 49 -6.215 6.789 7.570 1.00 3.31 C ATOM 0 H ILE A 49 -2.040 7.794 6.767 1.00 1.00 H new ATOM 0 HA ILE A 49 -4.813 8.746 6.217 1.00 1.12 H new ATOM 0 HB ILE A 49 -3.230 8.224 8.704 1.00 1.32 H new ATOM 0 HG12 ILE A 49 -4.148 6.217 7.549 1.00 1.58 H new ATOM 0 HG13 ILE A 49 -4.807 6.462 9.154 1.00 1.58 H new ATOM 0 HG21 ILE A 49 -5.294 8.824 9.945 1.00 2.36 H new ATOM 0 HG22 ILE A 49 -4.614 10.203 9.049 1.00 2.36 H new ATOM 0 HG23 ILE A 49 -6.041 9.348 8.417 1.00 2.36 H new ATOM 0 HD11 ILE A 49 -6.560 5.755 7.586 1.00 3.31 H new ATOM 0 HD12 ILE A 49 -6.883 7.404 8.174 1.00 3.31 H new ATOM 0 HD13 ILE A 49 -6.214 7.155 6.543 1.00 3.31 H new ATOM 769 N THR A 50 -2.286 10.505 7.465 1.00 1.81 N ATOM 770 CA THR A 50 -1.612 11.790 7.433 1.00 2.27 C ATOM 771 C THR A 50 -1.187 12.141 6.006 1.00 1.92 C ATOM 772 O THR A 50 -1.286 13.298 5.595 1.00 2.20 O ATOM 773 CB THR A 50 -0.399 11.732 8.368 1.00 2.95 C ATOM 774 OG1 THR A 50 -0.762 11.036 9.542 1.00 3.41 O ATOM 775 CG2 THR A 50 0.090 13.133 8.738 1.00 3.75 C ATOM 0 H THR A 50 -1.861 9.832 8.103 1.00 1.81 H new ATOM 0 HA THR A 50 -2.293 12.571 7.772 1.00 2.27 H new ATOM 0 HB THR A 50 0.412 11.219 7.852 1.00 2.95 H new ATOM 0 HG1 THR A 50 0.008 10.991 10.147 1.00 3.41 H new ATOM 0 HG21 THR A 50 0.951 13.054 9.402 1.00 3.75 H new ATOM 0 HG22 THR A 50 0.377 13.669 7.833 1.00 3.75 H new ATOM 0 HG23 THR A 50 -0.709 13.676 9.243 1.00 3.75 H new ATOM 783 N ASN A 51 -0.718 11.148 5.245 1.00 1.83 N ATOM 784 CA ASN A 51 -0.115 11.356 3.936 1.00 1.70 C ATOM 785 C ASN A 51 -0.959 10.624 2.906 1.00 1.69 C ATOM 786 O ASN A 51 -1.357 9.493 3.152 1.00 2.18 O ATOM 787 CB ASN A 51 1.319 10.817 3.936 1.00 1.76 C ATOM 788 CG ASN A 51 2.084 11.371 2.743 1.00 1.75 C ATOM 789 OD1 ASN A 51 2.442 12.542 2.724 1.00 2.34 O ATOM 790 ND2 ASN A 51 2.326 10.574 1.712 1.00 2.38 N ATOM 0 H ASN A 51 -0.749 10.169 5.528 1.00 1.83 H new ATOM 0 HA ASN A 51 -0.079 12.418 3.695 1.00 1.70 H new ATOM 0 HB2 ASN A 51 1.821 11.097 4.862 1.00 1.76 H new ATOM 0 HB3 ASN A 51 1.307 9.728 3.896 1.00 1.76 H new ATOM 0 HD21 ASN A 51 2.815 10.934 0.892 1.00 2.38 H new ATOM 0 HD22 ASN A 51 2.024 9.600 1.738 1.00 2.38 H new ATOM 797 N LYS A 52 -1.249 11.237 1.759 1.00 1.24 N ATOM 798 CA LYS A 52 -2.172 10.666 0.792 1.00 1.18 C ATOM 799 C LYS A 52 -1.685 11.058 -0.589 1.00 0.92 C ATOM 800 O LYS A 52 -2.388 11.723 -1.337 1.00 1.03 O ATOM 801 CB LYS A 52 -3.616 11.128 1.063 1.00 1.47 C ATOM 802 CG LYS A 52 -3.765 12.629 1.363 1.00 2.02 C ATOM 803 CD LYS A 52 -3.849 12.863 2.875 1.00 3.00 C ATOM 804 CE LYS A 52 -3.825 14.356 3.199 1.00 3.83 C ATOM 805 NZ LYS A 52 -3.800 14.569 4.661 1.00 4.97 N ATOM 0 H LYS A 52 -0.853 12.135 1.480 1.00 1.24 H new ATOM 0 HA LYS A 52 -2.193 9.579 0.872 1.00 1.18 H new ATOM 0 HB2 LYS A 52 -4.230 10.882 0.197 1.00 1.47 H new ATOM 0 HB3 LYS A 52 -4.012 10.562 1.906 1.00 1.47 H new ATOM 0 HG2 LYS A 52 -2.917 13.175 0.950 1.00 2.02 H new ATOM 0 HG3 LYS A 52 -4.661 13.017 0.878 1.00 2.02 H new ATOM 0 HD2 LYS A 52 -4.764 12.417 3.266 1.00 3.00 H new ATOM 0 HD3 LYS A 52 -3.015 12.366 3.371 1.00 3.00 H new ATOM 0 HE2 LYS A 52 -2.950 14.819 2.743 1.00 3.83 H new ATOM 0 HE3 LYS A 52 -4.702 14.841 2.770 1.00 3.83 H new ATOM 0 HZ1 LYS A 52 -3.801 15.589 4.863 1.00 4.97 H new ATOM 0 HZ2 LYS A 52 -4.639 14.130 5.090 1.00 4.97 H new ATOM 0 HZ3 LYS A 52 -2.942 14.138 5.060 1.00 4.97 H new ATOM 819 N LYS A 53 -0.476 10.623 -0.937 1.00 0.78 N ATOM 820 CA LYS A 53 0.101 10.838 -2.257 1.00 0.68 C ATOM 821 C LYS A 53 1.113 9.727 -2.515 1.00 0.68 C ATOM 822 O LYS A 53 1.655 9.196 -1.542 1.00 0.85 O ATOM 823 CB LYS A 53 0.761 12.223 -2.368 1.00 0.78 C ATOM 824 CG LYS A 53 1.966 12.411 -1.436 1.00 1.77 C ATOM 825 CD LYS A 53 2.705 13.709 -1.773 1.00 2.14 C ATOM 826 CE LYS A 53 4.004 13.770 -0.966 1.00 3.42 C ATOM 827 NZ LYS A 53 4.815 14.955 -1.318 1.00 4.15 N ATOM 0 H LYS A 53 0.134 10.107 -0.303 1.00 0.78 H new ATOM 0 HA LYS A 53 -0.687 10.811 -3.009 1.00 0.68 H new ATOM 0 HB2 LYS A 53 1.082 12.381 -3.398 1.00 0.78 H new ATOM 0 HB3 LYS A 53 0.018 12.988 -2.145 1.00 0.78 H new ATOM 0 HG2 LYS A 53 1.631 12.435 -0.399 1.00 1.77 H new ATOM 0 HG3 LYS A 53 2.644 11.563 -1.533 1.00 1.77 H new ATOM 0 HD2 LYS A 53 2.923 13.751 -2.840 1.00 2.14 H new ATOM 0 HD3 LYS A 53 2.078 14.570 -1.541 1.00 2.14 H new ATOM 0 HE2 LYS A 53 3.770 13.793 0.098 1.00 3.42 H new ATOM 0 HE3 LYS A 53 4.586 12.866 -1.145 1.00 3.42 H new ATOM 0 HZ1 LYS A 53 5.686 14.960 -0.750 1.00 4.15 H new ATOM 0 HZ2 LYS A 53 5.060 14.920 -2.328 1.00 4.15 H new ATOM 0 HZ3 LYS A 53 4.270 15.819 -1.124 1.00 4.15 H new ATOM 841 N CYS A 54 1.419 9.406 -3.773 1.00 0.67 N ATOM 842 CA CYS A 54 2.625 8.634 -4.054 1.00 0.75 C ATOM 843 C CYS A 54 3.839 9.553 -3.898 1.00 0.79 C ATOM 844 O CYS A 54 3.715 10.774 -4.019 1.00 0.99 O ATOM 845 CB CYS A 54 2.670 8.198 -5.523 1.00 1.05 C ATOM 846 SG CYS A 54 1.275 7.139 -6.001 1.00 1.43 S ATOM 0 H CYS A 54 0.865 9.661 -4.591 1.00 0.67 H new ATOM 0 HA CYS A 54 2.629 7.777 -3.381 1.00 0.75 H new ATOM 0 HB2 CYS A 54 2.679 9.084 -6.158 1.00 1.05 H new ATOM 0 HB3 CYS A 54 3.602 7.664 -5.708 1.00 1.05 H new ATOM 0 HG CYS A 54 1.088 7.221 -7.285 1.00 1.43 H new ATOM 851 N PRO A 55 5.047 8.983 -3.816 1.00 1.22 N ATOM 852 CA PRO A 55 6.211 9.647 -4.363 1.00 1.70 C ATOM 853 C PRO A 55 6.063 9.683 -5.890 1.00 1.95 C ATOM 854 O PRO A 55 5.828 8.646 -6.507 1.00 3.08 O ATOM 855 CB PRO A 55 7.396 8.781 -3.931 1.00 2.48 C ATOM 856 CG PRO A 55 6.805 7.370 -3.884 1.00 2.46 C ATOM 857 CD PRO A 55 5.351 7.602 -3.467 1.00 1.72 C ATOM 0 HA PRO A 55 6.340 10.673 -4.020 1.00 1.70 H new ATOM 0 HB2 PRO A 55 8.222 8.847 -4.639 1.00 2.48 H new ATOM 0 HB3 PRO A 55 7.784 9.087 -2.959 1.00 2.48 H new ATOM 0 HG2 PRO A 55 6.870 6.876 -4.853 1.00 2.46 H new ATOM 0 HG3 PRO A 55 7.331 6.739 -3.168 1.00 2.46 H new ATOM 0 HD2 PRO A 55 4.683 6.913 -3.984 1.00 1.72 H new ATOM 0 HD3 PRO A 55 5.220 7.432 -2.398 1.00 1.72 H new ATOM 865 N ILE A 56 6.213 10.861 -6.496 1.00 2.63 N ATOM 866 CA ILE A 56 6.412 11.053 -7.934 1.00 3.10 C ATOM 867 C ILE A 56 5.115 10.962 -8.746 1.00 2.99 C ATOM 868 O ILE A 56 4.905 11.846 -9.570 1.00 4.09 O ATOM 869 CB ILE A 56 7.566 10.188 -8.487 1.00 3.62 C ATOM 870 CG1 ILE A 56 8.869 10.425 -7.692 1.00 3.94 C ATOM 871 CG2 ILE A 56 7.834 10.540 -9.959 1.00 5.09 C ATOM 872 CD1 ILE A 56 9.813 9.223 -7.774 1.00 3.68 C ATOM 0 H ILE A 56 6.199 11.741 -5.980 1.00 2.63 H new ATOM 0 HA ILE A 56 6.735 12.086 -8.064 1.00 3.10 H new ATOM 0 HB ILE A 56 7.266 9.144 -8.393 1.00 3.62 H new ATOM 0 HG12 ILE A 56 9.374 11.310 -8.078 1.00 3.94 H new ATOM 0 HG13 ILE A 56 8.626 10.626 -6.648 1.00 3.94 H new ATOM 0 HG21 ILE A 56 8.649 9.924 -10.338 1.00 5.09 H new ATOM 0 HG22 ILE A 56 6.935 10.354 -10.547 1.00 5.09 H new ATOM 0 HG23 ILE A 56 8.108 11.592 -10.038 1.00 5.09 H new ATOM 0 HD11 ILE A 56 10.717 9.431 -7.202 1.00 3.68 H new ATOM 0 HD12 ILE A 56 9.318 8.343 -7.364 1.00 3.68 H new ATOM 0 HD13 ILE A 56 10.077 9.038 -8.815 1.00 3.68 H new ATOM 884 N CYS A 57 4.228 9.970 -8.540 1.00 1.99 N ATOM 885 CA CYS A 57 2.988 9.880 -9.324 1.00 1.90 C ATOM 886 C CYS A 57 2.212 11.205 -9.223 1.00 2.00 C ATOM 887 O CYS A 57 1.513 11.602 -10.151 1.00 2.86 O ATOM 888 CB CYS A 57 2.061 8.746 -8.829 1.00 1.64 C ATOM 889 SG CYS A 57 2.897 7.182 -8.380 1.00 1.43 S ATOM 0 H CYS A 57 4.347 9.231 -7.847 1.00 1.99 H new ATOM 0 HA CYS A 57 3.279 9.669 -10.353 1.00 1.90 H new ATOM 0 HB2 CYS A 57 1.510 9.105 -7.960 1.00 1.64 H new ATOM 0 HB3 CYS A 57 1.327 8.535 -9.607 1.00 1.64 H new ATOM 0 HG CYS A 57 2.329 6.673 -7.327 1.00 1.43 H new ATOM 894 N ARG A 58 2.288 11.859 -8.056 1.00 1.59 N ATOM 895 CA ARG A 58 1.629 13.128 -7.731 1.00 1.64 C ATOM 896 C ARG A 58 0.106 12.990 -7.701 1.00 1.61 C ATOM 897 O ARG A 58 -0.602 13.991 -7.654 1.00 2.33 O ATOM 898 CB ARG A 58 2.066 14.238 -8.703 1.00 2.08 C ATOM 899 CG ARG A 58 2.002 15.627 -8.047 1.00 2.39 C ATOM 900 CD ARG A 58 1.774 16.715 -9.099 1.00 3.03 C ATOM 901 NE ARG A 58 1.855 18.060 -8.507 1.00 3.56 N ATOM 902 CZ ARG A 58 1.432 19.192 -9.085 1.00 4.51 C ATOM 903 NH1 ARG A 58 1.589 20.361 -8.460 1.00 5.00 N ATOM 904 NH2 ARG A 58 0.858 19.158 -10.288 1.00 5.18 N ATOM 0 H ARG A 58 2.838 11.499 -7.276 1.00 1.59 H new ATOM 0 HA ARG A 58 1.945 13.410 -6.727 1.00 1.64 H new ATOM 0 HB2 ARG A 58 3.083 14.043 -9.044 1.00 2.08 H new ATOM 0 HB3 ARG A 58 1.425 14.222 -9.585 1.00 2.08 H new ATOM 0 HG2 ARG A 58 1.197 15.651 -7.313 1.00 2.39 H new ATOM 0 HG3 ARG A 58 2.930 15.823 -7.509 1.00 2.39 H new ATOM 0 HD2 ARG A 58 2.517 16.619 -9.891 1.00 3.03 H new ATOM 0 HD3 ARG A 58 0.796 16.577 -9.561 1.00 3.03 H new ATOM 0 HE ARG A 58 2.268 18.137 -7.578 1.00 3.56 H new ATOM 0 HH11 ARG A 58 2.031 20.393 -7.541 1.00 5.00 H new ATOM 0 HH12 ARG A 58 1.267 21.222 -8.901 1.00 5.00 H new ATOM 0 HH21 ARG A 58 0.740 18.268 -10.772 1.00 5.18 H new ATOM 0 HH22 ARG A 58 0.537 20.022 -10.725 1.00 5.18 H new ATOM 918 N VAL A 59 -0.404 11.762 -7.708 1.00 1.11 N ATOM 919 CA VAL A 59 -1.816 11.479 -7.571 1.00 1.05 C ATOM 920 C VAL A 59 -2.116 11.430 -6.077 1.00 0.82 C ATOM 921 O VAL A 59 -1.393 10.777 -5.320 1.00 0.69 O ATOM 922 CB VAL A 59 -2.101 10.141 -8.268 1.00 1.02 C ATOM 923 CG1 VAL A 59 -3.525 9.634 -8.013 1.00 1.23 C ATOM 924 CG2 VAL A 59 -1.915 10.302 -9.780 1.00 1.23 C ATOM 0 H VAL A 59 0.169 10.925 -7.811 1.00 1.11 H new ATOM 0 HA VAL A 59 -2.451 12.236 -8.032 1.00 1.05 H new ATOM 0 HB VAL A 59 -1.401 9.414 -7.855 1.00 1.02 H new ATOM 0 HG11 VAL A 59 -3.671 8.685 -8.529 1.00 1.23 H new ATOM 0 HG12 VAL A 59 -3.674 9.492 -6.943 1.00 1.23 H new ATOM 0 HG13 VAL A 59 -4.243 10.364 -8.385 1.00 1.23 H new ATOM 0 HG21 VAL A 59 -2.117 9.352 -10.275 1.00 1.23 H new ATOM 0 HG22 VAL A 59 -2.605 11.059 -10.153 1.00 1.23 H new ATOM 0 HG23 VAL A 59 -0.891 10.609 -9.990 1.00 1.23 H new ATOM 934 N ASP A 60 -3.168 12.127 -5.647 1.00 0.90 N ATOM 935 CA ASP A 60 -3.677 12.002 -4.292 1.00 0.85 C ATOM 936 C ASP A 60 -4.357 10.638 -4.164 1.00 0.83 C ATOM 937 O ASP A 60 -5.114 10.224 -5.040 1.00 0.93 O ATOM 938 CB ASP A 60 -4.663 13.132 -3.974 1.00 1.10 C ATOM 939 CG ASP A 60 -3.976 14.494 -4.032 1.00 1.52 C ATOM 940 OD1 ASP A 60 -3.979 15.077 -5.140 1.00 1.92 O ATOM 941 OD2 ASP A 60 -3.433 14.918 -2.986 1.00 2.77 O ATOM 0 H ASP A 60 -3.684 12.788 -6.228 1.00 0.90 H new ATOM 0 HA ASP A 60 -2.857 12.078 -3.578 1.00 0.85 H new ATOM 0 HB2 ASP A 60 -5.490 13.108 -4.684 1.00 1.10 H new ATOM 0 HB3 ASP A 60 -5.089 12.978 -2.983 1.00 1.10 H new ATOM 946 N ILE A 61 -4.044 9.903 -3.098 1.00 0.75 N ATOM 947 CA ILE A 61 -4.483 8.533 -2.907 1.00 0.71 C ATOM 948 C ILE A 61 -5.887 8.519 -2.318 1.00 0.92 C ATOM 949 O ILE A 61 -6.709 7.671 -2.659 1.00 0.90 O ATOM 950 CB ILE A 61 -3.489 7.849 -1.957 1.00 0.61 C ATOM 951 CG1 ILE A 61 -2.036 8.000 -2.411 1.00 0.55 C ATOM 952 CG2 ILE A 61 -3.790 6.370 -1.780 1.00 0.61 C ATOM 953 CD1 ILE A 61 -1.839 7.660 -3.874 1.00 0.56 C ATOM 0 H ILE A 61 -3.468 10.254 -2.333 1.00 0.75 H new ATOM 0 HA ILE A 61 -4.513 8.001 -3.858 1.00 0.71 H new ATOM 0 HB ILE A 61 -3.614 8.361 -1.003 1.00 0.61 H new ATOM 0 HG12 ILE A 61 -1.710 9.025 -2.234 1.00 0.55 H new ATOM 0 HG13 ILE A 61 -1.402 7.354 -1.804 1.00 0.55 H new ATOM 0 HG21 ILE A 61 -3.061 5.929 -1.100 1.00 0.61 H new ATOM 0 HG22 ILE A 61 -4.791 6.249 -1.366 1.00 0.61 H new ATOM 0 HG23 ILE A 61 -3.734 5.869 -2.746 1.00 0.61 H new ATOM 0 HD11 ILE A 61 -0.789 7.785 -4.139 1.00 0.56 H new ATOM 0 HD12 ILE A 61 -2.137 6.626 -4.051 1.00 0.56 H new ATOM 0 HD13 ILE A 61 -2.449 8.323 -4.487 1.00 0.56 H new ATOM 965 N GLU A 62 -6.126 9.425 -1.374 1.00 1.28 N ATOM 966 CA GLU A 62 -7.420 9.604 -0.751 1.00 1.51 C ATOM 967 C GLU A 62 -8.221 10.519 -1.669 1.00 1.74 C ATOM 968 O GLU A 62 -7.728 11.574 -2.065 1.00 2.59 O ATOM 969 CB GLU A 62 -7.213 10.186 0.656 1.00 2.52 C ATOM 970 CG GLU A 62 -8.517 10.360 1.445 1.00 2.83 C ATOM 971 CD GLU A 62 -9.179 11.713 1.180 1.00 3.11 C ATOM 972 OE1 GLU A 62 -10.085 11.744 0.317 1.00 3.45 O ATOM 973 OE2 GLU A 62 -8.766 12.692 1.842 1.00 4.21 O ATOM 0 H GLU A 62 -5.411 10.061 -1.020 1.00 1.28 H new ATOM 0 HA GLU A 62 -7.969 8.671 -0.623 1.00 1.51 H new ATOM 0 HB2 GLU A 62 -6.544 9.533 1.216 1.00 2.52 H new ATOM 0 HB3 GLU A 62 -6.717 11.153 0.571 1.00 2.52 H new ATOM 0 HG2 GLU A 62 -9.209 9.561 1.179 1.00 2.83 H new ATOM 0 HG3 GLU A 62 -8.310 10.262 2.511 1.00 2.83 H new