USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=8 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 37 HIS : no HD1:sc= -0.103 K(o=-2.2,f=-5.8) USER MOD Set 1.2: A 57 CYS SG : rot 157:sc= -2.1! USER MOD Set 2.1: A 17 CYS SG : rot -124:sc= -40.4! USER MOD Set 2.2: A 20 CYS SG : rot -99:sc= -12.6! USER MOD Set 2.3: A 22 SER OG : rot -73:sc= 0.373 USER MOD Set 2.4: A 40 HIS : no HD1:sc= -0.75 K(o=-79,f=-85!) USER MOD Set 2.5: A 43 CYS SG : rot 175:sc= -25.1! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : 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= -0.275 K(o=-0.27,f=-1.9!) USER MOD Single : A 46 GLN : amide:sc= -0.0834 K(o=-0.083,f=-2.5!) USER MOD Single : A 50 THR OG1 : rot -45:sc= 0.116 USER MOD Single : A 51 ASN : amide:sc= 0.0278 K(o=0.028,f=-5.9!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 159 N ASP A 12 8.928 -9.877 -6.514 1.00 1.28 N ATOM 160 CA ASP A 12 9.161 -8.452 -6.726 1.00 1.35 C ATOM 161 C ASP A 12 7.836 -7.714 -6.569 1.00 1.26 C ATOM 162 O ASP A 12 6.887 -8.033 -7.278 1.00 1.66 O ATOM 163 CB ASP A 12 9.752 -8.184 -8.114 1.00 1.77 C ATOM 164 CG ASP A 12 10.027 -6.690 -8.269 1.00 2.18 C ATOM 165 OD1 ASP A 12 10.250 -6.051 -7.213 1.00 2.51 O ATOM 166 OD2 ASP A 12 10.020 -6.210 -9.423 1.00 3.13 O ATOM 0 HA ASP A 12 9.881 -8.096 -5.989 1.00 1.35 H new ATOM 0 HB2 ASP A 12 10.674 -8.750 -8.244 1.00 1.77 H new ATOM 0 HB3 ASP A 12 9.060 -8.520 -8.887 1.00 1.77 H new ATOM 171 N THR A 13 7.758 -6.781 -5.613 1.00 1.10 N ATOM 172 CA THR A 13 6.573 -5.992 -5.261 1.00 1.03 C ATOM 173 C THR A 13 5.257 -6.760 -5.467 1.00 0.99 C ATOM 174 O THR A 13 4.299 -6.253 -6.043 1.00 1.13 O ATOM 175 CB THR A 13 6.677 -4.657 -6.018 1.00 1.22 C ATOM 176 OG1 THR A 13 7.865 -4.029 -5.576 1.00 1.79 O ATOM 177 CG2 THR A 13 5.547 -3.652 -5.770 1.00 1.81 C ATOM 0 H THR A 13 8.563 -6.544 -5.034 1.00 1.10 H new ATOM 0 HA THR A 13 6.549 -5.783 -4.192 1.00 1.03 H new ATOM 0 HB THR A 13 6.639 -4.911 -7.077 1.00 1.22 H new ATOM 0 HG1 THR A 13 7.972 -3.171 -6.037 1.00 1.79 H new ATOM 0 HG21 THR A 13 5.727 -2.750 -6.355 1.00 1.81 H new ATOM 0 HG22 THR A 13 4.596 -4.094 -6.067 1.00 1.81 H new ATOM 0 HG23 THR A 13 5.513 -3.396 -4.711 1.00 1.81 H new ATOM 185 N GLU A 14 5.197 -7.994 -4.958 1.00 0.91 N ATOM 186 CA GLU A 14 4.143 -8.925 -5.331 1.00 0.92 C ATOM 187 C GLU A 14 3.032 -8.868 -4.277 1.00 0.85 C ATOM 188 O GLU A 14 1.972 -8.310 -4.548 1.00 0.98 O ATOM 189 CB GLU A 14 4.792 -10.291 -5.613 1.00 0.96 C ATOM 190 CG GLU A 14 3.980 -11.150 -6.595 1.00 1.18 C ATOM 191 CD GLU A 14 4.828 -12.215 -7.309 1.00 2.20 C ATOM 192 OE1 GLU A 14 4.211 -13.154 -7.863 1.00 2.93 O ATOM 193 OE2 GLU A 14 6.070 -12.048 -7.356 1.00 3.33 O ATOM 0 H GLU A 14 5.869 -8.366 -4.287 1.00 0.91 H new ATOM 0 HA GLU A 14 3.630 -8.668 -6.258 1.00 0.92 H new ATOM 0 HB2 GLU A 14 5.793 -10.135 -6.016 1.00 0.96 H new ATOM 0 HB3 GLU A 14 4.908 -10.833 -4.674 1.00 0.96 H new ATOM 0 HG2 GLU A 14 3.170 -11.641 -6.055 1.00 1.18 H new ATOM 0 HG3 GLU A 14 3.519 -10.502 -7.340 1.00 1.18 H new ATOM 200 N GLU A 15 3.274 -9.321 -3.042 1.00 0.77 N ATOM 201 CA GLU A 15 2.326 -9.132 -1.944 1.00 0.67 C ATOM 202 C GLU A 15 3.077 -8.818 -0.643 1.00 0.61 C ATOM 203 O GLU A 15 2.985 -9.524 0.363 1.00 0.67 O ATOM 204 CB GLU A 15 1.358 -10.328 -1.828 1.00 0.79 C ATOM 205 CG GLU A 15 1.971 -11.707 -1.529 1.00 2.30 C ATOM 206 CD GLU A 15 2.788 -12.244 -2.697 1.00 3.26 C ATOM 207 OE1 GLU A 15 2.173 -12.904 -3.563 1.00 3.63 O ATOM 208 OE2 GLU A 15 4.009 -11.968 -2.704 1.00 4.50 O ATOM 0 H GLU A 15 4.122 -9.823 -2.780 1.00 0.77 H new ATOM 0 HA GLU A 15 1.696 -8.268 -2.157 1.00 0.67 H new ATOM 0 HB2 GLU A 15 0.636 -10.103 -1.043 1.00 0.79 H new ATOM 0 HB3 GLU A 15 0.801 -10.402 -2.762 1.00 0.79 H new ATOM 0 HG2 GLU A 15 2.607 -11.635 -0.647 1.00 2.30 H new ATOM 0 HG3 GLU A 15 1.174 -12.412 -1.292 1.00 2.30 H new ATOM 215 N LYS A 16 3.820 -7.707 -0.639 1.00 0.58 N ATOM 216 CA LYS A 16 4.683 -7.346 0.480 1.00 0.57 C ATOM 217 C LYS A 16 4.278 -5.965 0.997 1.00 0.51 C ATOM 218 O LYS A 16 4.307 -4.996 0.243 1.00 0.54 O ATOM 219 CB LYS A 16 6.159 -7.456 0.045 1.00 0.71 C ATOM 220 CG LYS A 16 6.423 -8.868 -0.516 1.00 0.85 C ATOM 221 CD LYS A 16 7.894 -9.300 -0.568 1.00 1.12 C ATOM 222 CE LYS A 16 8.593 -8.769 -1.816 1.00 1.26 C ATOM 223 NZ LYS A 16 9.897 -9.442 -2.022 1.00 1.57 N ATOM 0 H LYS A 16 3.838 -7.038 -1.409 1.00 0.58 H new ATOM 0 HA LYS A 16 4.565 -8.034 1.317 1.00 0.57 H new ATOM 0 HB2 LYS A 16 6.384 -6.704 -0.711 1.00 0.71 H new ATOM 0 HB3 LYS A 16 6.815 -7.261 0.893 1.00 0.71 H new ATOM 0 HG2 LYS A 16 5.873 -9.588 0.090 1.00 0.85 H new ATOM 0 HG3 LYS A 16 6.012 -8.921 -1.524 1.00 0.85 H new ATOM 0 HD2 LYS A 16 8.411 -8.939 0.321 1.00 1.12 H new ATOM 0 HD3 LYS A 16 7.955 -10.388 -0.552 1.00 1.12 H new ATOM 0 HE2 LYS A 16 7.957 -8.926 -2.687 1.00 1.26 H new ATOM 0 HE3 LYS A 16 8.746 -7.694 -1.722 1.00 1.26 H new ATOM 0 HZ1 LYS A 16 10.352 -9.063 -2.877 1.00 1.57 H new ATOM 0 HZ2 LYS A 16 10.510 -9.271 -1.199 1.00 1.57 H new ATOM 0 HZ3 LYS A 16 9.746 -10.465 -2.135 1.00 1.57 H new ATOM 237 N CYS A 17 3.852 -5.882 2.262 1.00 0.46 N ATOM 238 CA CYS A 17 3.476 -4.641 2.928 1.00 0.43 C ATOM 239 C CYS A 17 4.767 -3.858 3.150 1.00 0.45 C ATOM 240 O CYS A 17 5.573 -4.211 4.011 1.00 0.52 O ATOM 241 CB CYS A 17 2.822 -4.986 4.283 1.00 0.46 C ATOM 242 SG CYS A 17 1.994 -3.565 5.078 1.00 0.48 S ATOM 0 H CYS A 17 3.759 -6.701 2.863 1.00 0.46 H new ATOM 0 HA CYS A 17 2.769 -4.057 2.339 1.00 0.43 H new ATOM 0 HB2 CYS A 17 2.094 -5.783 4.133 1.00 0.46 H new ATOM 0 HB3 CYS A 17 3.585 -5.375 4.957 1.00 0.46 H new ATOM 0 HG CYS A 17 2.479 -3.392 6.272 1.00 0.48 H new ATOM 247 N THR A 18 4.979 -2.769 2.410 1.00 0.47 N ATOM 248 CA THR A 18 6.175 -1.967 2.619 1.00 0.57 C ATOM 249 C THR A 18 5.825 -0.772 3.507 1.00 0.52 C ATOM 250 O THR A 18 6.575 0.199 3.560 1.00 0.68 O ATOM 251 CB THR A 18 6.784 -1.565 1.269 1.00 0.82 C ATOM 252 OG1 THR A 18 5.873 -0.752 0.569 1.00 0.93 O ATOM 253 CG2 THR A 18 7.135 -2.789 0.407 1.00 0.94 C ATOM 0 H THR A 18 4.353 -2.432 1.679 1.00 0.47 H new ATOM 0 HA THR A 18 6.941 -2.543 3.138 1.00 0.57 H new ATOM 0 HB THR A 18 7.707 -1.022 1.471 1.00 0.82 H new ATOM 0 HG1 THR A 18 6.261 -0.493 -0.293 1.00 0.93 H new ATOM 0 HG21 THR A 18 7.563 -2.457 -0.539 1.00 0.94 H new ATOM 0 HG22 THR A 18 7.859 -3.410 0.935 1.00 0.94 H new ATOM 0 HG23 THR A 18 6.232 -3.369 0.213 1.00 0.94 H new ATOM 261 N ILE A 19 4.684 -0.830 4.206 1.00 0.49 N ATOM 262 CA ILE A 19 4.299 0.166 5.186 1.00 0.58 C ATOM 263 C ILE A 19 4.634 -0.397 6.564 1.00 0.60 C ATOM 264 O ILE A 19 5.446 0.181 7.280 1.00 0.69 O ATOM 265 CB ILE A 19 2.815 0.508 5.057 1.00 0.63 C ATOM 266 CG1 ILE A 19 2.462 0.706 3.566 1.00 0.61 C ATOM 267 CG2 ILE A 19 2.522 1.718 5.940 1.00 0.91 C ATOM 268 CD1 ILE A 19 1.301 1.639 3.307 1.00 0.83 C ATOM 0 H ILE A 19 4.003 -1.581 4.098 1.00 0.49 H new ATOM 0 HA ILE A 19 4.842 1.097 5.027 1.00 0.58 H new ATOM 0 HB ILE A 19 2.175 -0.302 5.408 1.00 0.63 H new ATOM 0 HG12 ILE A 19 3.341 1.089 3.047 1.00 0.61 H new ATOM 0 HG13 ILE A 19 2.233 -0.266 3.129 1.00 0.61 H new ATOM 0 HG21 ILE A 19 1.466 1.978 5.862 1.00 0.91 H new ATOM 0 HG22 ILE A 19 2.761 1.479 6.976 1.00 0.91 H new ATOM 0 HG23 ILE A 19 3.129 2.562 5.613 1.00 0.91 H new ATOM 0 HD11 ILE A 19 1.128 1.715 2.234 1.00 0.83 H new ATOM 0 HD12 ILE A 19 0.406 1.249 3.792 1.00 0.83 H new ATOM 0 HD13 ILE A 19 1.531 2.626 3.708 1.00 0.83 H new ATOM 280 N CYS A 20 4.029 -1.540 6.916 1.00 0.59 N ATOM 281 CA CYS A 20 4.310 -2.254 8.152 1.00 0.68 C ATOM 282 C CYS A 20 5.502 -3.211 7.974 1.00 0.67 C ATOM 283 O CYS A 20 5.764 -4.038 8.845 1.00 0.83 O ATOM 284 CB CYS A 20 3.057 -3.039 8.569 1.00 0.80 C ATOM 285 SG CYS A 20 2.566 -4.260 7.307 1.00 1.09 S ATOM 0 H CYS A 20 3.323 -1.994 6.337 1.00 0.59 H new ATOM 0 HA CYS A 20 4.572 -1.535 8.929 1.00 0.68 H new ATOM 0 HB2 CYS A 20 3.246 -3.549 9.513 1.00 0.80 H new ATOM 0 HB3 CYS A 20 2.235 -2.345 8.741 1.00 0.80 H new ATOM 0 HG CYS A 20 1.600 -3.774 6.585 1.00 1.09 H new ATOM 290 N LEU A 21 6.229 -3.094 6.857 1.00 0.64 N ATOM 291 CA LEU A 21 7.504 -3.750 6.587 1.00 0.74 C ATOM 292 C LEU A 21 7.448 -5.255 6.860 1.00 0.81 C ATOM 293 O LEU A 21 8.269 -5.794 7.598 1.00 1.00 O ATOM 294 CB LEU A 21 8.618 -3.051 7.385 1.00 0.92 C ATOM 295 CG LEU A 21 8.717 -1.543 7.088 1.00 1.18 C ATOM 296 CD1 LEU A 21 8.622 -0.736 8.386 1.00 1.74 C ATOM 297 CD2 LEU A 21 10.034 -1.212 6.384 1.00 1.55 C ATOM 0 H LEU A 21 5.924 -2.508 6.080 1.00 0.64 H new ATOM 0 HA LEU A 21 7.728 -3.655 5.525 1.00 0.74 H new ATOM 0 HB2 LEU A 21 8.439 -3.195 8.451 1.00 0.92 H new ATOM 0 HB3 LEU A 21 9.573 -3.524 7.156 1.00 0.92 H new ATOM 0 HG LEU A 21 7.887 -1.277 6.433 1.00 1.18 H new ATOM 0 HD11 LEU A 21 8.694 0.328 8.159 1.00 1.74 H new ATOM 0 HD12 LEU A 21 7.668 -0.940 8.872 1.00 1.74 H new ATOM 0 HD13 LEU A 21 9.437 -1.021 9.052 1.00 1.74 H new ATOM 0 HD21 LEU A 21 10.081 -0.141 6.185 1.00 1.55 H new ATOM 0 HD22 LEU A 21 10.870 -1.499 7.022 1.00 1.55 H new ATOM 0 HD23 LEU A 21 10.091 -1.759 5.443 1.00 1.55 H new ATOM 309 N SER A 22 6.492 -5.952 6.248 1.00 0.71 N ATOM 310 CA SER A 22 6.378 -7.398 6.371 1.00 0.82 C ATOM 311 C SER A 22 5.636 -7.968 5.173 1.00 0.70 C ATOM 312 O SER A 22 4.859 -7.284 4.517 1.00 0.67 O ATOM 313 CB SER A 22 5.692 -7.760 7.695 1.00 1.05 C ATOM 314 OG SER A 22 4.747 -6.784 8.095 1.00 1.18 O ATOM 0 H SER A 22 5.778 -5.528 5.655 1.00 0.71 H new ATOM 0 HA SER A 22 7.373 -7.842 6.382 1.00 0.82 H new ATOM 0 HB2 SER A 22 5.194 -8.724 7.592 1.00 1.05 H new ATOM 0 HB3 SER A 22 6.446 -7.873 8.474 1.00 1.05 H new ATOM 0 HG SER A 22 5.217 -5.986 8.415 1.00 1.18 H new ATOM 320 N ILE A 23 5.918 -9.221 4.834 1.00 0.73 N ATOM 321 CA ILE A 23 5.218 -9.898 3.767 1.00 0.70 C ATOM 322 C ILE A 23 3.891 -10.406 4.307 1.00 0.75 C ATOM 323 O ILE A 23 3.719 -10.554 5.515 1.00 0.83 O ATOM 324 CB ILE A 23 6.119 -11.006 3.199 1.00 0.78 C ATOM 325 CG1 ILE A 23 7.374 -10.380 2.565 1.00 0.95 C ATOM 326 CG2 ILE A 23 5.388 -11.794 2.108 1.00 0.93 C ATOM 327 CD1 ILE A 23 8.551 -10.061 3.487 1.00 1.20 C ATOM 0 H ILE A 23 6.634 -9.786 5.291 1.00 0.73 H new ATOM 0 HA ILE A 23 4.992 -9.227 2.938 1.00 0.70 H new ATOM 0 HB ILE A 23 6.389 -11.672 4.019 1.00 0.78 H new ATOM 0 HG12 ILE A 23 7.730 -11.056 1.788 1.00 0.95 H new ATOM 0 HG13 ILE A 23 7.075 -9.456 2.071 1.00 0.95 H new ATOM 0 HG21 ILE A 23 6.044 -12.573 1.720 1.00 0.93 H new ATOM 0 HG22 ILE A 23 4.492 -12.251 2.528 1.00 0.93 H new ATOM 0 HG23 ILE A 23 5.107 -11.120 1.299 1.00 0.93 H new ATOM 0 HD11 ILE A 23 9.362 -9.626 2.904 1.00 1.20 H new ATOM 0 HD12 ILE A 23 8.233 -9.352 4.251 1.00 1.20 H new ATOM 0 HD13 ILE A 23 8.898 -10.977 3.964 1.00 1.20 H new ATOM 339 N LEU A 24 2.946 -10.605 3.391 1.00 0.73 N ATOM 340 CA LEU A 24 1.583 -10.972 3.712 1.00 0.81 C ATOM 341 C LEU A 24 1.480 -12.484 3.687 1.00 1.08 C ATOM 342 O LEU A 24 1.476 -13.117 4.732 1.00 1.31 O ATOM 343 CB LEU A 24 0.636 -10.281 2.718 1.00 0.71 C ATOM 344 CG LEU A 24 0.802 -8.762 2.763 1.00 0.64 C ATOM 345 CD1 LEU A 24 0.086 -8.173 1.551 1.00 0.98 C ATOM 346 CD2 LEU A 24 0.230 -8.233 4.066 1.00 0.93 C ATOM 0 H LEU A 24 3.116 -10.512 2.390 1.00 0.73 H new ATOM 0 HA LEU A 24 1.293 -10.640 4.709 1.00 0.81 H new ATOM 0 HB2 LEU A 24 0.837 -10.642 1.709 1.00 0.71 H new ATOM 0 HB3 LEU A 24 -0.396 -10.544 2.951 1.00 0.71 H new ATOM 0 HG LEU A 24 1.853 -8.477 2.725 1.00 0.64 H new ATOM 0 HD11 LEU A 24 0.189 -7.088 1.559 1.00 0.98 H new ATOM 0 HD12 LEU A 24 0.527 -8.573 0.638 1.00 0.98 H new ATOM 0 HD13 LEU A 24 -0.971 -8.437 1.589 1.00 0.98 H new ATOM 0 HD21 LEU A 24 0.347 -7.150 4.101 1.00 0.93 H new ATOM 0 HD22 LEU A 24 -0.828 -8.486 4.128 1.00 0.93 H new ATOM 0 HD23 LEU A 24 0.760 -8.683 4.905 1.00 0.93 H new ATOM 358 N GLU A 25 1.402 -13.059 2.486 1.00 1.16 N ATOM 359 CA GLU A 25 1.430 -14.497 2.215 1.00 1.51 C ATOM 360 C GLU A 25 0.470 -15.321 3.082 1.00 2.02 C ATOM 361 O GLU A 25 0.604 -16.535 3.203 1.00 2.48 O ATOM 362 CB GLU A 25 2.880 -15.026 2.186 1.00 1.53 C ATOM 363 CG GLU A 25 3.610 -15.016 3.538 1.00 2.11 C ATOM 364 CD GLU A 25 5.037 -15.552 3.412 1.00 2.12 C ATOM 365 OE1 GLU A 25 5.933 -14.728 3.119 1.00 2.61 O ATOM 366 OE2 GLU A 25 5.223 -16.773 3.616 1.00 2.46 O ATOM 0 H GLU A 25 1.313 -12.507 1.633 1.00 1.16 H new ATOM 0 HA GLU A 25 1.027 -14.638 1.212 1.00 1.51 H new ATOM 0 HB2 GLU A 25 2.869 -16.047 1.805 1.00 1.53 H new ATOM 0 HB3 GLU A 25 3.453 -14.428 1.478 1.00 1.53 H new ATOM 0 HG2 GLU A 25 3.636 -13.999 3.930 1.00 2.11 H new ATOM 0 HG3 GLU A 25 3.056 -15.621 4.256 1.00 2.11 H new ATOM 373 N GLU A 26 -0.579 -14.671 3.587 1.00 2.63 N ATOM 374 CA GLU A 26 -1.537 -15.256 4.515 1.00 3.31 C ATOM 375 C GLU A 26 -2.973 -15.075 4.016 1.00 2.37 C ATOM 376 O GLU A 26 -3.944 -15.160 4.761 1.00 3.20 O ATOM 377 CB GLU A 26 -1.320 -14.673 5.921 1.00 4.70 C ATOM 378 CG GLU A 26 -0.335 -15.530 6.727 1.00 6.06 C ATOM 379 CD GLU A 26 -0.243 -15.087 8.192 1.00 7.62 C ATOM 380 OE1 GLU A 26 -1.101 -15.548 8.980 1.00 8.18 O ATOM 381 OE2 GLU A 26 0.692 -14.326 8.525 1.00 8.58 O ATOM 0 H GLU A 26 -0.788 -13.700 3.354 1.00 2.63 H new ATOM 0 HA GLU A 26 -1.371 -16.332 4.573 1.00 3.31 H new ATOM 0 HB2 GLU A 26 -0.940 -13.654 5.841 1.00 4.70 H new ATOM 0 HB3 GLU A 26 -2.273 -14.618 6.446 1.00 4.70 H new ATOM 0 HG2 GLU A 26 -0.645 -16.574 6.684 1.00 6.06 H new ATOM 0 HG3 GLU A 26 0.653 -15.472 6.269 1.00 6.06 H new ATOM 388 N GLY A 27 -3.110 -14.846 2.713 1.00 1.83 N ATOM 389 CA GLY A 27 -4.401 -14.652 2.065 1.00 1.98 C ATOM 390 C GLY A 27 -5.077 -13.356 2.509 1.00 1.57 C ATOM 391 O GLY A 27 -6.285 -13.207 2.352 1.00 1.93 O ATOM 0 H GLY A 27 -2.319 -14.790 2.072 1.00 1.83 H new ATOM 0 HA2 GLY A 27 -4.265 -14.638 0.984 1.00 1.98 H new ATOM 0 HA3 GLY A 27 -5.051 -15.496 2.293 1.00 1.98 H new ATOM 395 N GLU A 28 -4.305 -12.418 3.061 1.00 1.33 N ATOM 396 CA GLU A 28 -4.823 -11.144 3.525 1.00 1.38 C ATOM 397 C GLU A 28 -5.274 -10.267 2.358 1.00 1.00 C ATOM 398 O GLU A 28 -4.725 -10.338 1.258 1.00 1.22 O ATOM 399 CB GLU A 28 -3.735 -10.402 4.300 1.00 1.99 C ATOM 400 CG GLU A 28 -3.422 -11.094 5.628 1.00 2.65 C ATOM 401 CD GLU A 28 -2.465 -10.223 6.433 1.00 3.41 C ATOM 402 OE1 GLU A 28 -2.946 -9.565 7.386 1.00 4.33 O ATOM 403 OE2 GLU A 28 -1.293 -10.117 6.018 1.00 4.05 O ATOM 0 H GLU A 28 -3.300 -12.528 3.196 1.00 1.33 H new ATOM 0 HA GLU A 28 -5.682 -11.346 4.165 1.00 1.38 H new ATOM 0 HB2 GLU A 28 -2.830 -10.346 3.695 1.00 1.99 H new ATOM 0 HB3 GLU A 28 -4.056 -9.378 4.489 1.00 1.99 H new ATOM 0 HG2 GLU A 28 -4.341 -11.261 6.190 1.00 2.65 H new ATOM 0 HG3 GLU A 28 -2.977 -12.072 5.446 1.00 2.65 H new ATOM 410 N ASP A 29 -6.243 -9.390 2.622 1.00 1.08 N ATOM 411 CA ASP A 29 -6.704 -8.410 1.658 1.00 1.03 C ATOM 412 C ASP A 29 -5.573 -7.456 1.284 1.00 0.84 C ATOM 413 O ASP A 29 -4.764 -7.038 2.121 1.00 0.96 O ATOM 414 CB ASP A 29 -7.867 -7.592 2.230 1.00 1.38 C ATOM 415 CG ASP A 29 -9.106 -8.429 2.511 1.00 1.90 C ATOM 416 OD1 ASP A 29 -9.074 -9.138 3.541 1.00 2.61 O ATOM 417 OD2 ASP A 29 -10.068 -8.316 1.719 1.00 2.96 O ATOM 0 H ASP A 29 -6.728 -9.345 3.518 1.00 1.08 H new ATOM 0 HA ASP A 29 -7.039 -8.949 0.772 1.00 1.03 H new ATOM 0 HB2 ASP A 29 -7.545 -7.110 3.153 1.00 1.38 H new ATOM 0 HB3 ASP A 29 -8.124 -6.798 1.529 1.00 1.38 H new ATOM 422 N VAL A 30 -5.583 -7.035 0.023 1.00 0.80 N ATOM 423 CA VAL A 30 -4.697 -6.015 -0.501 1.00 0.75 C ATOM 424 C VAL A 30 -5.566 -4.973 -1.188 1.00 0.76 C ATOM 425 O VAL A 30 -6.576 -5.305 -1.808 1.00 1.00 O ATOM 426 CB VAL A 30 -3.647 -6.625 -1.447 1.00 0.92 C ATOM 427 CG1 VAL A 30 -2.727 -7.571 -0.671 1.00 1.22 C ATOM 428 CG2 VAL A 30 -4.261 -7.392 -2.625 1.00 1.32 C ATOM 0 H VAL A 30 -6.226 -7.407 -0.676 1.00 0.80 H new ATOM 0 HA VAL A 30 -4.128 -5.543 0.300 1.00 0.75 H new ATOM 0 HB VAL A 30 -3.087 -5.785 -1.858 1.00 0.92 H new ATOM 0 HG11 VAL A 30 -1.988 -7.997 -1.349 1.00 1.22 H new ATOM 0 HG12 VAL A 30 -2.219 -7.018 0.119 1.00 1.22 H new ATOM 0 HG13 VAL A 30 -3.319 -8.373 -0.229 1.00 1.22 H new ATOM 0 HG21 VAL A 30 -3.465 -7.795 -3.251 1.00 1.32 H new ATOM 0 HG22 VAL A 30 -4.875 -8.210 -2.247 1.00 1.32 H new ATOM 0 HG23 VAL A 30 -4.880 -6.717 -3.216 1.00 1.32 H new ATOM 438 N ARG A 31 -5.175 -3.708 -1.084 1.00 0.70 N ATOM 439 CA ARG A 31 -5.854 -2.592 -1.704 1.00 0.70 C ATOM 440 C ARG A 31 -4.801 -1.860 -2.515 1.00 0.68 C ATOM 441 O ARG A 31 -3.675 -1.681 -2.053 1.00 1.12 O ATOM 442 CB ARG A 31 -6.494 -1.725 -0.612 1.00 0.75 C ATOM 443 CG ARG A 31 -7.107 -0.434 -1.183 1.00 1.18 C ATOM 444 CD ARG A 31 -8.472 -0.091 -0.574 1.00 1.38 C ATOM 445 NE ARG A 31 -8.402 0.423 0.802 1.00 2.32 N ATOM 446 CZ ARG A 31 -9.477 0.803 1.508 1.00 3.08 C ATOM 447 NH1 ARG A 31 -9.338 1.285 2.734 1.00 4.71 N ATOM 448 NH2 ARG A 31 -10.697 0.704 0.980 1.00 3.18 N ATOM 0 H ARG A 31 -4.352 -3.430 -0.549 1.00 0.70 H new ATOM 0 HA ARG A 31 -6.667 -2.893 -2.364 1.00 0.70 H new ATOM 0 HB2 ARG A 31 -7.268 -2.298 -0.102 1.00 0.75 H new ATOM 0 HB3 ARG A 31 -5.742 -1.469 0.135 1.00 0.75 H new ATOM 0 HG2 ARG A 31 -6.420 0.394 -1.008 1.00 1.18 H new ATOM 0 HG3 ARG A 31 -7.214 -0.537 -2.263 1.00 1.18 H new ATOM 0 HD2 ARG A 31 -8.963 0.651 -1.203 1.00 1.38 H new ATOM 0 HD3 ARG A 31 -9.098 -0.983 -0.586 1.00 1.38 H new ATOM 0 HE ARG A 31 -7.485 0.494 1.244 1.00 2.32 H new ATOM 0 HH11 ARG A 31 -8.409 1.369 3.147 1.00 4.71 H new ATOM 0 HH12 ARG A 31 -10.160 1.572 3.265 1.00 4.71 H new ATOM 0 HH21 ARG A 31 -10.816 0.338 0.035 1.00 3.18 H new ATOM 0 HH22 ARG A 31 -11.512 0.994 1.521 1.00 3.18 H new ATOM 462 N ARG A 32 -5.157 -1.445 -3.728 1.00 0.70 N ATOM 463 CA ARG A 32 -4.264 -0.672 -4.570 1.00 0.68 C ATOM 464 C ARG A 32 -4.807 0.738 -4.650 1.00 0.70 C ATOM 465 O ARG A 32 -5.996 0.932 -4.889 1.00 1.00 O ATOM 466 CB ARG A 32 -4.071 -1.323 -5.946 1.00 0.74 C ATOM 467 CG ARG A 32 -5.364 -1.488 -6.757 1.00 1.17 C ATOM 468 CD ARG A 32 -5.604 -0.335 -7.736 1.00 1.13 C ATOM 469 NE ARG A 32 -6.929 -0.441 -8.363 1.00 1.76 N ATOM 470 CZ ARG A 32 -7.430 0.447 -9.230 1.00 2.42 C ATOM 471 NH1 ARG A 32 -8.652 0.270 -9.735 1.00 3.01 N ATOM 472 NH2 ARG A 32 -6.703 1.506 -9.588 1.00 3.06 N ATOM 0 H ARG A 32 -6.067 -1.636 -4.148 1.00 0.70 H new ATOM 0 HA ARG A 32 -3.265 -0.642 -4.135 1.00 0.68 H new ATOM 0 HB2 ARG A 32 -3.369 -0.722 -6.523 1.00 0.74 H new ATOM 0 HB3 ARG A 32 -3.614 -2.303 -5.810 1.00 0.74 H new ATOM 0 HG2 ARG A 32 -5.322 -2.426 -7.311 1.00 1.17 H new ATOM 0 HG3 ARG A 32 -6.210 -1.559 -6.073 1.00 1.17 H new ATOM 0 HD2 ARG A 32 -5.522 0.616 -7.210 1.00 1.13 H new ATOM 0 HD3 ARG A 32 -4.832 -0.341 -8.506 1.00 1.13 H new ATOM 0 HE ARG A 32 -7.506 -1.246 -8.121 1.00 1.76 H new ATOM 0 HH11 ARG A 32 -9.205 -0.542 -9.460 1.00 3.01 H new ATOM 0 HH12 ARG A 32 -9.034 0.947 -10.396 1.00 3.01 H new ATOM 0 HH21 ARG A 32 -5.768 1.637 -9.201 1.00 3.06 H new ATOM 0 HH22 ARG A 32 -7.082 2.185 -10.249 1.00 3.06 H new ATOM 486 N LEU A 33 -3.934 1.711 -4.433 1.00 0.63 N ATOM 487 CA LEU A 33 -4.218 3.113 -4.586 1.00 0.65 C ATOM 488 C LEU A 33 -4.492 3.414 -6.057 1.00 0.69 C ATOM 489 O LEU A 33 -4.025 2.688 -6.941 1.00 0.77 O ATOM 490 CB LEU A 33 -2.980 3.874 -4.092 1.00 0.74 C ATOM 491 CG LEU A 33 -2.629 3.523 -2.635 1.00 0.66 C ATOM 492 CD1 LEU A 33 -1.488 4.413 -2.150 1.00 1.94 C ATOM 493 CD2 LEU A 33 -3.858 3.624 -1.725 1.00 1.74 C ATOM 0 H LEU A 33 -2.976 1.529 -4.135 1.00 0.63 H new ATOM 0 HA LEU A 33 -5.097 3.413 -4.015 1.00 0.65 H new ATOM 0 HB2 LEU A 33 -2.131 3.641 -4.735 1.00 0.74 H new ATOM 0 HB3 LEU A 33 -3.157 4.946 -4.174 1.00 0.74 H new ATOM 0 HG LEU A 33 -2.295 2.486 -2.594 1.00 0.66 H new ATOM 0 HD11 LEU A 33 -1.243 4.161 -1.118 1.00 1.94 H new ATOM 0 HD12 LEU A 33 -0.612 4.257 -2.779 1.00 1.94 H new ATOM 0 HD13 LEU A 33 -1.793 5.458 -2.205 1.00 1.94 H new ATOM 0 HD21 LEU A 33 -3.576 3.370 -0.703 1.00 1.74 H new ATOM 0 HD22 LEU A 33 -4.248 4.642 -1.752 1.00 1.74 H new ATOM 0 HD23 LEU A 33 -4.626 2.932 -2.072 1.00 1.74 H new ATOM 505 N PRO A 34 -5.165 4.534 -6.346 1.00 0.71 N ATOM 506 CA PRO A 34 -5.319 5.014 -7.706 1.00 0.82 C ATOM 507 C PRO A 34 -3.972 5.397 -8.328 1.00 0.86 C ATOM 508 O PRO A 34 -3.893 5.534 -9.544 1.00 1.01 O ATOM 509 CB PRO A 34 -6.288 6.199 -7.615 1.00 0.87 C ATOM 510 CG PRO A 34 -6.126 6.702 -6.181 1.00 0.80 C ATOM 511 CD PRO A 34 -5.810 5.429 -5.397 1.00 0.70 C ATOM 0 HA PRO A 34 -5.714 4.242 -8.366 1.00 0.82 H new ATOM 0 HB2 PRO A 34 -6.039 6.974 -8.340 1.00 0.87 H new ATOM 0 HB3 PRO A 34 -7.314 5.891 -7.816 1.00 0.87 H new ATOM 0 HG2 PRO A 34 -5.323 7.435 -6.100 1.00 0.80 H new ATOM 0 HG3 PRO A 34 -7.034 7.183 -5.818 1.00 0.80 H new ATOM 0 HD2 PRO A 34 -5.155 5.642 -4.552 1.00 0.70 H new ATOM 0 HD3 PRO A 34 -6.718 4.982 -4.992 1.00 0.70 H new ATOM 519 N CYS A 35 -2.899 5.517 -7.535 1.00 0.75 N ATOM 520 CA CYS A 35 -1.590 5.938 -8.008 1.00 0.84 C ATOM 521 C CYS A 35 -0.727 4.704 -8.318 1.00 0.87 C ATOM 522 O CYS A 35 0.494 4.738 -8.112 1.00 0.92 O ATOM 523 CB CYS A 35 -0.978 6.830 -6.909 1.00 0.83 C ATOM 524 SG CYS A 35 -0.121 5.896 -5.601 1.00 1.22 S ATOM 0 H CYS A 35 -2.925 5.320 -6.535 1.00 0.75 H new ATOM 0 HA CYS A 35 -1.654 6.508 -8.935 1.00 0.84 H new ATOM 0 HB2 CYS A 35 -0.274 7.525 -7.367 1.00 0.83 H new ATOM 0 HB3 CYS A 35 -1.769 7.429 -6.457 1.00 0.83 H new ATOM 529 N MET A 36 -1.359 3.607 -8.740 1.00 0.93 N ATOM 530 CA MET A 36 -0.767 2.293 -8.941 1.00 0.97 C ATOM 531 C MET A 36 0.236 1.930 -7.848 1.00 0.92 C ATOM 532 O MET A 36 1.446 1.974 -8.052 1.00 1.03 O ATOM 533 CB MET A 36 -0.138 2.169 -10.336 1.00 1.11 C ATOM 534 CG MET A 36 -1.174 2.314 -11.451 1.00 1.44 C ATOM 535 SD MET A 36 -1.523 4.018 -11.958 1.00 3.53 S ATOM 536 CE MET A 36 -2.856 3.695 -13.139 1.00 3.81 C ATOM 0 H MET A 36 -2.355 3.618 -8.962 1.00 0.93 H new ATOM 0 HA MET A 36 -1.581 1.571 -8.873 1.00 0.97 H new ATOM 0 HB2 MET A 36 0.631 2.932 -10.455 1.00 1.11 H new ATOM 0 HB3 MET A 36 0.356 1.202 -10.425 1.00 1.11 H new ATOM 0 HG2 MET A 36 -0.829 1.756 -12.321 1.00 1.44 H new ATOM 0 HG3 MET A 36 -2.105 1.851 -11.124 1.00 1.44 H new ATOM 0 HE1 MET A 36 -3.204 4.638 -13.561 1.00 3.81 H new ATOM 0 HE2 MET A 36 -2.486 3.054 -13.939 1.00 3.81 H new ATOM 0 HE3 MET A 36 -3.682 3.199 -12.629 1.00 3.81 H new ATOM 546 N HIS A 37 -0.265 1.542 -6.677 1.00 0.84 N ATOM 547 CA HIS A 37 0.588 1.064 -5.602 1.00 0.84 C ATOM 548 C HIS A 37 -0.199 0.039 -4.791 1.00 0.91 C ATOM 549 O HIS A 37 -1.244 0.384 -4.244 1.00 1.41 O ATOM 550 CB HIS A 37 1.046 2.259 -4.751 1.00 0.78 C ATOM 551 CG HIS A 37 2.435 2.722 -5.116 1.00 0.90 C ATOM 552 ND1 HIS A 37 2.797 3.809 -5.924 1.00 0.86 N ATOM 553 CD2 HIS A 37 3.569 2.074 -4.717 1.00 1.18 C ATOM 554 CE1 HIS A 37 4.134 3.774 -5.996 1.00 1.12 C ATOM 555 NE2 HIS A 37 4.630 2.749 -5.279 1.00 1.32 N ATOM 0 H HIS A 37 -1.260 1.551 -6.453 1.00 0.84 H new ATOM 0 HA HIS A 37 1.485 0.579 -5.987 1.00 0.84 H new ATOM 0 HB2 HIS A 37 0.345 3.084 -4.879 1.00 0.78 H new ATOM 0 HB3 HIS A 37 1.023 1.982 -3.697 1.00 0.78 H new ATOM 0 HD2 HIS A 37 3.623 1.201 -4.083 1.00 1.18 H new ATOM 0 HE1 HIS A 37 4.735 4.476 -6.556 1.00 1.12 H new ATOM 0 HE2 HIS A 37 5.617 2.514 -5.171 1.00 1.32 H new ATOM 563 N LEU A 38 0.272 -1.215 -4.758 1.00 0.77 N ATOM 564 CA LEU A 38 -0.289 -2.285 -3.936 1.00 0.77 C ATOM 565 C LEU A 38 0.157 -2.063 -2.503 1.00 0.79 C ATOM 566 O LEU A 38 1.334 -1.803 -2.272 1.00 1.09 O ATOM 567 CB LEU A 38 0.229 -3.651 -4.433 1.00 1.19 C ATOM 568 CG LEU A 38 -0.028 -4.834 -3.468 1.00 0.90 C ATOM 569 CD1 LEU A 38 -0.431 -6.075 -4.261 1.00 1.56 C ATOM 570 CD2 LEU A 38 1.209 -5.183 -2.631 1.00 2.17 C ATOM 0 H LEU A 38 1.071 -1.516 -5.316 1.00 0.77 H new ATOM 0 HA LEU A 38 -1.377 -2.278 -4.000 1.00 0.77 H new ATOM 0 HB2 LEU A 38 -0.239 -3.874 -5.392 1.00 1.19 H new ATOM 0 HB3 LEU A 38 1.301 -3.573 -4.613 1.00 1.19 H new ATOM 0 HG LEU A 38 -0.827 -4.523 -2.795 1.00 0.90 H new ATOM 0 HD11 LEU A 38 -0.610 -6.903 -3.575 1.00 1.56 H new ATOM 0 HD12 LEU A 38 -1.341 -5.867 -4.824 1.00 1.56 H new ATOM 0 HD13 LEU A 38 0.370 -6.342 -4.951 1.00 1.56 H new ATOM 0 HD21 LEU A 38 0.977 -6.019 -1.970 1.00 2.17 H new ATOM 0 HD22 LEU A 38 2.030 -5.460 -3.293 1.00 2.17 H new ATOM 0 HD23 LEU A 38 1.500 -4.319 -2.034 1.00 2.17 H new ATOM 582 N PHE A 39 -0.758 -2.234 -1.552 1.00 0.77 N ATOM 583 CA PHE A 39 -0.438 -2.306 -0.144 1.00 0.92 C ATOM 584 C PHE A 39 -1.420 -3.279 0.512 1.00 1.15 C ATOM 585 O PHE A 39 -2.459 -3.620 -0.044 1.00 2.46 O ATOM 586 CB PHE A 39 -0.528 -0.905 0.477 1.00 1.12 C ATOM 587 CG PHE A 39 0.528 0.081 0.008 1.00 1.10 C ATOM 588 CD1 PHE A 39 0.152 1.309 -0.569 1.00 1.96 C ATOM 589 CD2 PHE A 39 1.895 -0.225 0.151 1.00 1.56 C ATOM 590 CE1 PHE A 39 1.135 2.218 -1.000 1.00 2.05 C ATOM 591 CE2 PHE A 39 2.873 0.673 -0.308 1.00 1.72 C ATOM 592 CZ PHE A 39 2.495 1.898 -0.880 1.00 1.44 C ATOM 0 H PHE A 39 -1.754 -2.327 -1.749 1.00 0.77 H new ATOM 0 HA PHE A 39 0.579 -2.666 0.011 1.00 0.92 H new ATOM 0 HB2 PHE A 39 -1.512 -0.490 0.257 1.00 1.12 H new ATOM 0 HB3 PHE A 39 -0.457 -1.000 1.560 1.00 1.12 H new ATOM 0 HD1 PHE A 39 -0.894 1.554 -0.681 1.00 1.96 H new ATOM 0 HD2 PHE A 39 2.193 -1.154 0.615 1.00 1.56 H new ATOM 0 HE1 PHE A 39 0.841 3.166 -1.425 1.00 2.05 H new ATOM 0 HE2 PHE A 39 3.919 0.420 -0.221 1.00 1.72 H new ATOM 0 HZ PHE A 39 3.248 2.591 -1.226 1.00 1.44 H new ATOM 602 N HIS A 40 -1.080 -3.740 1.706 1.00 0.70 N ATOM 603 CA HIS A 40 -1.938 -4.538 2.574 1.00 0.70 C ATOM 604 C HIS A 40 -3.106 -3.676 3.043 1.00 0.72 C ATOM 605 O HIS A 40 -2.894 -2.505 3.342 1.00 1.30 O ATOM 606 CB HIS A 40 -1.017 -4.904 3.728 1.00 1.02 C ATOM 607 CG HIS A 40 -1.525 -5.579 4.966 1.00 0.58 C ATOM 608 ND1 HIS A 40 -0.900 -5.433 6.207 1.00 0.66 N ATOM 609 CD2 HIS A 40 -2.497 -6.533 5.044 1.00 0.70 C ATOM 610 CE1 HIS A 40 -1.473 -6.348 7.001 1.00 0.99 C ATOM 611 NE2 HIS A 40 -2.449 -6.996 6.341 1.00 0.96 N ATOM 0 H HIS A 40 -0.163 -3.562 2.115 1.00 0.70 H new ATOM 0 HA HIS A 40 -2.370 -5.418 2.099 1.00 0.70 H new ATOM 0 HB2 HIS A 40 -0.238 -5.546 3.317 1.00 1.02 H new ATOM 0 HB3 HIS A 40 -0.533 -3.981 4.049 1.00 1.02 H new ATOM 0 HD2 HIS A 40 -3.162 -6.856 4.257 1.00 0.70 H new ATOM 0 HE1 HIS A 40 -1.191 -6.538 8.026 1.00 0.99 H new ATOM 0 HE2 HIS A 40 -3.056 -7.714 6.736 1.00 0.96 H new ATOM 619 N GLN A 41 -4.313 -4.233 3.169 1.00 0.68 N ATOM 620 CA GLN A 41 -5.502 -3.479 3.571 1.00 0.74 C ATOM 621 C GLN A 41 -5.287 -2.726 4.894 1.00 0.81 C ATOM 622 O GLN A 41 -5.838 -1.650 5.100 1.00 1.08 O ATOM 623 CB GLN A 41 -6.692 -4.445 3.650 1.00 0.92 C ATOM 624 CG GLN A 41 -8.057 -3.742 3.743 1.00 1.21 C ATOM 625 CD GLN A 41 -8.918 -4.023 2.513 1.00 2.03 C ATOM 626 OE1 GLN A 41 -8.643 -3.518 1.433 1.00 3.19 O ATOM 627 NE2 GLN A 41 -9.964 -4.831 2.641 1.00 2.91 N ATOM 0 H GLN A 41 -4.493 -5.222 2.995 1.00 0.68 H new ATOM 0 HA GLN A 41 -5.709 -2.712 2.824 1.00 0.74 H new ATOM 0 HB2 GLN A 41 -6.684 -5.089 2.770 1.00 0.92 H new ATOM 0 HB3 GLN A 41 -6.567 -5.091 4.519 1.00 0.92 H new ATOM 0 HG2 GLN A 41 -8.580 -4.078 4.638 1.00 1.21 H new ATOM 0 HG3 GLN A 41 -7.907 -2.667 3.846 1.00 1.21 H new ATOM 0 HE21 GLN A 41 -10.181 -5.245 3.548 1.00 2.91 H new ATOM 0 HE22 GLN A 41 -10.551 -5.038 1.833 1.00 2.91 H new ATOM 636 N VAL A 42 -4.466 -3.277 5.787 1.00 0.95 N ATOM 637 CA VAL A 42 -4.164 -2.662 7.080 1.00 1.10 C ATOM 638 C VAL A 42 -2.970 -1.703 6.992 1.00 1.14 C ATOM 639 O VAL A 42 -2.914 -0.743 7.752 1.00 1.42 O ATOM 640 CB VAL A 42 -3.931 -3.757 8.136 1.00 1.22 C ATOM 641 CG1 VAL A 42 -3.539 -3.188 9.504 1.00 1.46 C ATOM 642 CG2 VAL A 42 -5.196 -4.604 8.317 1.00 1.23 C ATOM 0 H VAL A 42 -3.990 -4.166 5.634 1.00 0.95 H new ATOM 0 HA VAL A 42 -5.022 -2.061 7.382 1.00 1.10 H new ATOM 0 HB VAL A 42 -3.106 -4.364 7.764 1.00 1.22 H new ATOM 0 HG11 VAL A 42 -3.388 -4.006 10.208 1.00 1.46 H new ATOM 0 HG12 VAL A 42 -2.616 -2.615 9.409 1.00 1.46 H new ATOM 0 HG13 VAL A 42 -4.334 -2.537 9.869 1.00 1.46 H new ATOM 0 HG21 VAL A 42 -5.014 -5.374 9.067 1.00 1.23 H new ATOM 0 HG22 VAL A 42 -6.017 -3.966 8.643 1.00 1.23 H new ATOM 0 HG23 VAL A 42 -5.457 -5.075 7.369 1.00 1.23 H new ATOM 652 N CYS A 43 -1.991 -1.941 6.106 1.00 1.09 N ATOM 653 CA CYS A 43 -0.886 -1.009 5.917 1.00 1.25 C ATOM 654 C CYS A 43 -1.452 0.323 5.446 1.00 0.81 C ATOM 655 O CYS A 43 -1.138 1.396 5.967 1.00 0.74 O ATOM 656 CB CYS A 43 -0.022 -1.522 4.760 1.00 1.66 C ATOM 657 SG CYS A 43 1.250 -2.695 5.294 1.00 2.35 S ATOM 0 H CYS A 43 -1.948 -2.771 5.514 1.00 1.09 H new ATOM 0 HA CYS A 43 -0.324 -0.911 6.846 1.00 1.25 H new ATOM 0 HB2 CYS A 43 -0.663 -2.001 4.020 1.00 1.66 H new ATOM 0 HB3 CYS A 43 0.456 -0.675 4.267 1.00 1.66 H new ATOM 0 HG CYS A 43 1.876 -3.159 4.254 1.00 2.35 H new ATOM 662 N VAL A 44 -2.197 0.226 4.348 1.00 0.67 N ATOM 663 CA VAL A 44 -2.647 1.371 3.603 1.00 0.65 C ATOM 664 C VAL A 44 -3.489 2.223 4.554 1.00 0.71 C ATOM 665 O VAL A 44 -3.271 3.426 4.667 1.00 0.74 O ATOM 666 CB VAL A 44 -3.397 0.890 2.347 1.00 0.75 C ATOM 667 CG1 VAL A 44 -4.701 0.164 2.661 1.00 1.87 C ATOM 668 CG2 VAL A 44 -3.704 2.008 1.355 1.00 1.60 C ATOM 0 H VAL A 44 -2.502 -0.665 3.956 1.00 0.67 H new ATOM 0 HA VAL A 44 -1.830 1.993 3.237 1.00 0.65 H new ATOM 0 HB VAL A 44 -2.697 0.190 1.890 1.00 0.75 H new ATOM 0 HG11 VAL A 44 -5.177 -0.147 1.731 1.00 1.87 H new ATOM 0 HG12 VAL A 44 -4.491 -0.714 3.272 1.00 1.87 H new ATOM 0 HG13 VAL A 44 -5.368 0.833 3.204 1.00 1.87 H new ATOM 0 HG21 VAL A 44 -4.233 1.597 0.495 1.00 1.60 H new ATOM 0 HG22 VAL A 44 -4.326 2.762 1.837 1.00 1.60 H new ATOM 0 HG23 VAL A 44 -2.772 2.466 1.023 1.00 1.60 H new ATOM 678 N ASP A 45 -4.368 1.584 5.335 1.00 0.81 N ATOM 679 CA ASP A 45 -5.230 2.264 6.293 1.00 0.96 C ATOM 680 C ASP A 45 -4.490 2.505 7.615 1.00 0.99 C ATOM 681 O ASP A 45 -5.047 2.353 8.699 1.00 1.20 O ATOM 682 CB ASP A 45 -6.541 1.479 6.487 1.00 1.12 C ATOM 683 CG ASP A 45 -7.482 1.604 5.287 1.00 2.23 C ATOM 684 OD1 ASP A 45 -7.062 2.138 4.235 1.00 3.22 O ATOM 685 OD2 ASP A 45 -8.645 1.154 5.380 1.00 3.26 O ATOM 0 H ASP A 45 -4.498 0.572 5.315 1.00 0.81 H new ATOM 0 HA ASP A 45 -5.497 3.244 5.898 1.00 0.96 H new ATOM 0 HB2 ASP A 45 -6.309 0.427 6.655 1.00 1.12 H new ATOM 0 HB3 ASP A 45 -7.048 1.841 7.382 1.00 1.12 H new ATOM 690 N GLN A 46 -3.233 2.938 7.524 1.00 0.85 N ATOM 691 CA GLN A 46 -2.420 3.413 8.629 1.00 0.92 C ATOM 692 C GLN A 46 -1.548 4.554 8.107 1.00 0.97 C ATOM 693 O GLN A 46 -1.670 5.690 8.554 1.00 1.20 O ATOM 694 CB GLN A 46 -1.584 2.251 9.197 1.00 1.02 C ATOM 695 CG GLN A 46 -2.119 1.768 10.549 1.00 1.39 C ATOM 696 CD GLN A 46 -1.672 2.692 11.678 1.00 1.92 C ATOM 697 OE1 GLN A 46 -1.839 3.902 11.611 1.00 3.58 O ATOM 698 NE2 GLN A 46 -1.067 2.150 12.728 1.00 2.29 N ATOM 0 H GLN A 46 -2.736 2.966 6.634 1.00 0.85 H new ATOM 0 HA GLN A 46 -3.037 3.786 9.447 1.00 0.92 H new ATOM 0 HB2 GLN A 46 -1.586 1.422 8.489 1.00 1.02 H new ATOM 0 HB3 GLN A 46 -0.548 2.571 9.310 1.00 1.02 H new ATOM 0 HG2 GLN A 46 -3.208 1.726 10.519 1.00 1.39 H new ATOM 0 HG3 GLN A 46 -1.766 0.755 10.743 1.00 1.39 H new ATOM 0 HE21 GLN A 46 -0.933 1.140 12.774 1.00 2.29 H new ATOM 0 HE22 GLN A 46 -0.736 2.744 13.489 1.00 2.29 H new ATOM 707 N ARG A 47 -0.688 4.297 7.117 1.00 0.89 N ATOM 708 CA ARG A 47 0.124 5.379 6.557 1.00 1.02 C ATOM 709 C ARG A 47 -0.725 6.339 5.726 1.00 1.08 C ATOM 710 O ARG A 47 -0.497 7.545 5.773 1.00 1.30 O ATOM 711 CB ARG A 47 1.299 4.804 5.757 1.00 1.09 C ATOM 712 CG ARG A 47 2.104 5.863 4.985 1.00 1.61 C ATOM 713 CD ARG A 47 3.288 5.255 4.216 1.00 1.58 C ATOM 714 NE ARG A 47 4.405 4.854 5.090 1.00 1.47 N ATOM 715 CZ ARG A 47 5.422 5.633 5.480 1.00 1.93 C ATOM 716 NH1 ARG A 47 6.414 5.117 6.206 1.00 2.61 N ATOM 717 NH2 ARG A 47 5.449 6.921 5.137 1.00 3.49 N ATOM 0 H ARG A 47 -0.539 3.379 6.698 1.00 0.89 H new ATOM 0 HA ARG A 47 0.538 5.963 7.379 1.00 1.02 H new ATOM 0 HB2 ARG A 47 1.968 4.279 6.439 1.00 1.09 H new ATOM 0 HB3 ARG A 47 0.919 4.065 5.052 1.00 1.09 H new ATOM 0 HG2 ARG A 47 1.445 6.377 4.285 1.00 1.61 H new ATOM 0 HG3 ARG A 47 2.475 6.613 5.683 1.00 1.61 H new ATOM 0 HD2 ARG A 47 2.942 4.385 3.658 1.00 1.58 H new ATOM 0 HD3 ARG A 47 3.649 5.979 3.486 1.00 1.58 H new ATOM 0 HE ARG A 47 4.403 3.892 5.430 1.00 1.47 H new ATOM 0 HH11 ARG A 47 6.398 4.130 6.464 1.00 2.61 H new ATOM 0 HH12 ARG A 47 7.189 5.709 6.504 1.00 2.61 H new ATOM 0 HH21 ARG A 47 4.694 7.315 4.576 1.00 3.49 H new ATOM 0 HH22 ARG A 47 6.225 7.512 5.435 1.00 3.49 H new ATOM 731 N LEU A 48 -1.647 5.831 4.908 1.00 1.01 N ATOM 732 CA LEU A 48 -2.351 6.672 3.954 1.00 1.19 C ATOM 733 C LEU A 48 -3.553 7.322 4.622 1.00 1.32 C ATOM 734 O LEU A 48 -3.929 8.410 4.216 1.00 1.48 O ATOM 735 CB LEU A 48 -2.734 5.925 2.662 1.00 1.17 C ATOM 736 CG LEU A 48 -1.563 5.613 1.706 1.00 1.07 C ATOM 737 CD1 LEU A 48 -0.648 6.822 1.492 1.00 1.09 C ATOM 738 CD2 LEU A 48 -0.701 4.420 2.132 1.00 1.06 C ATOM 0 H LEU A 48 -1.919 4.848 4.890 1.00 1.01 H new ATOM 0 HA LEU A 48 -1.666 7.458 3.637 1.00 1.19 H new ATOM 0 HB2 LEU A 48 -3.218 4.987 2.935 1.00 1.17 H new ATOM 0 HB3 LEU A 48 -3.472 6.520 2.124 1.00 1.17 H new ATOM 0 HG LEU A 48 -2.058 5.350 0.771 1.00 1.07 H new ATOM 0 HD11 LEU A 48 0.160 6.551 0.812 1.00 1.09 H new ATOM 0 HD12 LEU A 48 -1.223 7.642 1.063 1.00 1.09 H new ATOM 0 HD13 LEU A 48 -0.228 7.134 2.448 1.00 1.09 H new ATOM 0 HD21 LEU A 48 0.098 4.270 1.406 1.00 1.06 H new ATOM 0 HD22 LEU A 48 -0.268 4.616 3.113 1.00 1.06 H new ATOM 0 HD23 LEU A 48 -1.319 3.524 2.181 1.00 1.06 H new ATOM 750 N ILE A 49 -4.122 6.750 5.684 1.00 1.72 N ATOM 751 CA ILE A 49 -5.159 7.457 6.436 1.00 1.78 C ATOM 752 C ILE A 49 -4.650 8.734 7.117 1.00 1.53 C ATOM 753 O ILE A 49 -5.439 9.484 7.672 1.00 2.19 O ATOM 754 CB ILE A 49 -5.900 6.540 7.416 1.00 2.71 C ATOM 755 CG1 ILE A 49 -4.991 5.807 8.407 1.00 1.87 C ATOM 756 CG2 ILE A 49 -6.758 5.570 6.593 1.00 4.46 C ATOM 757 CD1 ILE A 49 -4.622 6.647 9.635 1.00 2.09 C ATOM 0 H ILE A 49 -3.890 5.821 6.037 1.00 1.72 H new ATOM 0 HA ILE A 49 -5.887 7.782 5.693 1.00 1.78 H new ATOM 0 HB ILE A 49 -6.527 7.161 8.056 1.00 2.71 H new ATOM 0 HG12 ILE A 49 -5.488 4.894 8.737 1.00 1.87 H new ATOM 0 HG13 ILE A 49 -4.077 5.505 7.895 1.00 1.87 H new ATOM 0 HG21 ILE A 49 -7.299 4.903 7.264 1.00 4.46 H new ATOM 0 HG22 ILE A 49 -7.470 6.135 5.992 1.00 4.46 H new ATOM 0 HG23 ILE A 49 -6.115 4.982 5.938 1.00 4.46 H new ATOM 0 HD11 ILE A 49 -3.977 6.065 10.293 1.00 2.09 H new ATOM 0 HD12 ILE A 49 -4.097 7.547 9.316 1.00 2.09 H new ATOM 0 HD13 ILE A 49 -5.529 6.927 10.170 1.00 2.09 H new ATOM 769 N THR A 50 -3.347 9.019 7.097 1.00 1.88 N ATOM 770 CA THR A 50 -2.829 10.272 7.631 1.00 2.21 C ATOM 771 C THR A 50 -2.019 10.975 6.537 1.00 1.97 C ATOM 772 O THR A 50 -1.063 11.699 6.810 1.00 2.73 O ATOM 773 CB THR A 50 -2.082 9.969 8.945 1.00 2.97 C ATOM 774 OG1 THR A 50 -1.718 11.142 9.640 1.00 2.99 O ATOM 775 CG2 THR A 50 -0.836 9.102 8.742 1.00 4.54 C ATOM 0 H THR A 50 -2.634 8.397 6.716 1.00 1.88 H new ATOM 0 HA THR A 50 -3.610 10.982 7.902 1.00 2.21 H new ATOM 0 HB THR A 50 -2.797 9.406 9.545 1.00 2.97 H new ATOM 0 HG1 THR A 50 -1.342 11.792 9.010 1.00 2.99 H new ATOM 0 HG21 THR A 50 -0.355 8.925 9.704 1.00 4.54 H new ATOM 0 HG22 THR A 50 -1.124 8.149 8.299 1.00 4.54 H new ATOM 0 HG23 THR A 50 -0.140 9.615 8.078 1.00 4.54 H new ATOM 783 N ASN A 51 -2.381 10.768 5.266 1.00 1.22 N ATOM 784 CA ASN A 51 -1.628 11.329 4.157 1.00 0.99 C ATOM 785 C ASN A 51 -2.506 11.361 2.905 1.00 0.85 C ATOM 786 O ASN A 51 -3.565 10.752 2.875 1.00 1.27 O ATOM 787 CB ASN A 51 -0.385 10.458 3.925 1.00 1.14 C ATOM 788 CG ASN A 51 0.762 11.256 3.331 1.00 1.18 C ATOM 789 OD1 ASN A 51 0.573 12.326 2.768 1.00 1.35 O ATOM 790 ND2 ASN A 51 1.980 10.753 3.457 1.00 1.84 N ATOM 0 H ASN A 51 -3.192 10.215 4.988 1.00 1.22 H new ATOM 0 HA ASN A 51 -1.319 12.349 4.383 1.00 0.99 H new ATOM 0 HB2 ASN A 51 -0.069 10.017 4.870 1.00 1.14 H new ATOM 0 HB3 ASN A 51 -0.638 9.634 3.258 1.00 1.14 H new ATOM 0 HD21 ASN A 51 2.782 11.259 3.081 1.00 1.84 H new ATOM 0 HD22 ASN A 51 2.116 9.860 3.930 1.00 1.84 H new ATOM 797 N LYS A 52 -2.081 12.030 1.836 1.00 0.79 N ATOM 798 CA LYS A 52 -2.781 11.961 0.560 1.00 1.04 C ATOM 799 C LYS A 52 -1.825 12.419 -0.523 1.00 1.17 C ATOM 800 O LYS A 52 -2.002 13.471 -1.127 1.00 1.77 O ATOM 801 CB LYS A 52 -4.087 12.772 0.588 1.00 1.40 C ATOM 802 CG LYS A 52 -3.965 14.167 1.220 1.00 2.61 C ATOM 803 CD LYS A 52 -4.946 14.293 2.389 1.00 2.70 C ATOM 804 CE LYS A 52 -4.698 15.611 3.126 1.00 3.98 C ATOM 805 NZ LYS A 52 -5.964 16.268 3.504 1.00 4.42 N ATOM 0 H LYS A 52 -1.254 12.627 1.830 1.00 0.79 H new ATOM 0 HA LYS A 52 -3.087 10.936 0.350 1.00 1.04 H new ATOM 0 HB2 LYS A 52 -4.452 12.882 -0.433 1.00 1.40 H new ATOM 0 HB3 LYS A 52 -4.839 12.205 1.136 1.00 1.40 H new ATOM 0 HG2 LYS A 52 -2.945 14.330 1.569 1.00 2.61 H new ATOM 0 HG3 LYS A 52 -4.173 14.934 0.474 1.00 2.61 H new ATOM 0 HD2 LYS A 52 -5.972 14.257 2.022 1.00 2.70 H new ATOM 0 HD3 LYS A 52 -4.823 13.453 3.073 1.00 2.70 H new ATOM 0 HE2 LYS A 52 -4.104 15.422 4.020 1.00 3.98 H new ATOM 0 HE3 LYS A 52 -4.116 16.279 2.492 1.00 3.98 H new ATOM 0 HZ1 LYS A 52 -5.758 17.158 4.001 1.00 4.42 H new ATOM 0 HZ2 LYS A 52 -6.519 16.470 2.648 1.00 4.42 H new ATOM 0 HZ3 LYS A 52 -6.508 15.640 4.129 1.00 4.42 H new ATOM 819 N LYS A 53 -0.794 11.613 -0.771 1.00 0.77 N ATOM 820 CA LYS A 53 0.129 11.840 -1.870 1.00 0.90 C ATOM 821 C LYS A 53 0.841 10.530 -2.182 1.00 0.68 C ATOM 822 O LYS A 53 1.059 9.741 -1.264 1.00 0.67 O ATOM 823 CB LYS A 53 1.137 12.951 -1.548 1.00 1.14 C ATOM 824 CG LYS A 53 1.722 12.860 -0.132 1.00 2.05 C ATOM 825 CD LYS A 53 3.030 13.648 -0.031 1.00 2.77 C ATOM 826 CE LYS A 53 4.168 12.841 -0.665 1.00 3.87 C ATOM 827 NZ LYS A 53 5.373 13.669 -0.890 1.00 4.86 N ATOM 0 H LYS A 53 -0.579 10.786 -0.213 1.00 0.77 H new ATOM 0 HA LYS A 53 -0.432 12.175 -2.743 1.00 0.90 H new ATOM 0 HB2 LYS A 53 1.951 12.912 -2.271 1.00 1.14 H new ATOM 0 HB3 LYS A 53 0.649 13.918 -1.669 1.00 1.14 H new ATOM 0 HG2 LYS A 53 1.002 13.248 0.589 1.00 2.05 H new ATOM 0 HG3 LYS A 53 1.901 11.816 0.126 1.00 2.05 H new ATOM 0 HD2 LYS A 53 2.927 14.609 -0.536 1.00 2.77 H new ATOM 0 HD3 LYS A 53 3.259 13.859 1.013 1.00 2.77 H new ATOM 0 HE2 LYS A 53 4.421 12.000 -0.019 1.00 3.87 H new ATOM 0 HE3 LYS A 53 3.832 12.424 -1.614 1.00 3.87 H new ATOM 0 HZ1 LYS A 53 6.119 13.086 -1.320 1.00 4.86 H new ATOM 0 HZ2 LYS A 53 5.139 14.457 -1.527 1.00 4.86 H new ATOM 0 HZ3 LYS A 53 5.709 14.047 0.019 1.00 4.86 H new ATOM 841 N CYS A 54 1.230 10.307 -3.439 1.00 0.82 N ATOM 842 CA CYS A 54 1.973 9.127 -3.840 1.00 0.74 C ATOM 843 C CYS A 54 3.398 9.592 -4.153 1.00 0.79 C ATOM 844 O CYS A 54 3.543 10.645 -4.774 1.00 0.96 O ATOM 845 CB CYS A 54 1.307 8.561 -5.098 1.00 1.03 C ATOM 846 SG CYS A 54 1.886 6.837 -5.324 1.00 0.92 S ATOM 0 H CYS A 54 1.033 10.949 -4.207 1.00 0.82 H new ATOM 0 HA CYS A 54 1.990 8.357 -3.068 1.00 0.74 H new ATOM 0 HB2 CYS A 54 0.222 8.588 -4.999 1.00 1.03 H new ATOM 0 HB3 CYS A 54 1.563 9.165 -5.968 1.00 1.03 H new ATOM 851 N PRO A 55 4.450 8.869 -3.733 1.00 1.05 N ATOM 852 CA PRO A 55 5.817 9.345 -3.861 1.00 1.37 C ATOM 853 C PRO A 55 6.299 9.379 -5.307 1.00 1.55 C ATOM 854 O PRO A 55 6.397 10.458 -5.887 1.00 2.56 O ATOM 855 CB PRO A 55 6.664 8.451 -2.946 1.00 1.84 C ATOM 856 CG PRO A 55 5.843 7.167 -2.824 1.00 1.77 C ATOM 857 CD PRO A 55 4.402 7.660 -2.927 1.00 1.27 C ATOM 0 HA PRO A 55 5.902 10.387 -3.551 1.00 1.37 H new ATOM 0 HB2 PRO A 55 7.647 8.257 -3.375 1.00 1.84 H new ATOM 0 HB3 PRO A 55 6.827 8.915 -1.973 1.00 1.84 H new ATOM 0 HG2 PRO A 55 6.083 6.459 -3.617 1.00 1.77 H new ATOM 0 HG3 PRO A 55 6.028 6.660 -1.877 1.00 1.77 H new ATOM 0 HD2 PRO A 55 3.764 6.907 -3.390 1.00 1.27 H new ATOM 0 HD3 PRO A 55 3.988 7.865 -1.940 1.00 1.27 H new ATOM 865 N ILE A 56 6.614 8.229 -5.909 1.00 1.54 N ATOM 866 CA ILE A 56 7.173 8.184 -7.259 1.00 1.70 C ATOM 867 C ILE A 56 6.009 8.129 -8.255 1.00 1.60 C ATOM 868 O ILE A 56 5.911 7.225 -9.077 1.00 2.62 O ATOM 869 CB ILE A 56 8.171 7.004 -7.365 1.00 2.05 C ATOM 870 CG1 ILE A 56 9.291 7.180 -6.315 1.00 2.53 C ATOM 871 CG2 ILE A 56 8.847 6.880 -8.741 1.00 3.02 C ATOM 872 CD1 ILE A 56 9.234 6.098 -5.235 1.00 3.65 C ATOM 0 H ILE A 56 6.490 7.313 -5.478 1.00 1.54 H new ATOM 0 HA ILE A 56 7.752 9.076 -7.498 1.00 1.70 H new ATOM 0 HB ILE A 56 7.581 6.103 -7.199 1.00 2.05 H new ATOM 0 HG12 ILE A 56 10.261 7.148 -6.810 1.00 2.53 H new ATOM 0 HG13 ILE A 56 9.202 8.162 -5.850 1.00 2.53 H new ATOM 0 HG21 ILE A 56 9.531 6.031 -8.735 1.00 3.02 H new ATOM 0 HG22 ILE A 56 8.087 6.729 -9.507 1.00 3.02 H new ATOM 0 HG23 ILE A 56 9.403 7.792 -8.957 1.00 3.02 H new ATOM 0 HD11 ILE A 56 10.038 6.258 -4.517 1.00 3.65 H new ATOM 0 HD12 ILE A 56 8.274 6.147 -4.721 1.00 3.65 H new ATOM 0 HD13 ILE A 56 9.349 5.117 -5.696 1.00 3.65 H new ATOM 884 N CYS A 57 5.099 9.098 -8.134 1.00 1.20 N ATOM 885 CA CYS A 57 3.800 9.112 -8.781 1.00 1.08 C ATOM 886 C CYS A 57 3.324 10.573 -8.801 1.00 1.20 C ATOM 887 O CYS A 57 2.986 11.105 -9.853 1.00 2.08 O ATOM 888 CB CYS A 57 2.862 8.311 -7.877 1.00 1.14 C ATOM 889 SG CYS A 57 3.014 6.508 -8.011 1.00 0.97 S ATOM 0 H CYS A 57 5.261 9.924 -7.558 1.00 1.20 H new ATOM 0 HA CYS A 57 3.828 8.701 -9.790 1.00 1.08 H new ATOM 0 HB2 CYS A 57 3.047 8.599 -6.842 1.00 1.14 H new ATOM 0 HB3 CYS A 57 1.834 8.591 -8.107 1.00 1.14 H new ATOM 0 HG CYS A 57 2.573 5.953 -6.921 1.00 0.97 H new ATOM 894 N ARG A 58 3.313 11.223 -7.627 1.00 1.07 N ATOM 895 CA ARG A 58 2.855 12.593 -7.405 1.00 1.14 C ATOM 896 C ARG A 58 1.404 12.767 -7.833 1.00 1.14 C ATOM 897 O ARG A 58 1.081 13.467 -8.788 1.00 1.40 O ATOM 898 CB ARG A 58 3.835 13.604 -8.028 1.00 1.46 C ATOM 899 CG ARG A 58 4.834 14.116 -6.979 1.00 2.41 C ATOM 900 CD ARG A 58 6.246 14.277 -7.551 1.00 3.57 C ATOM 901 NE ARG A 58 6.269 14.996 -8.835 1.00 3.50 N ATOM 902 CZ ARG A 58 6.240 16.322 -9.009 1.00 3.55 C ATOM 903 NH1 ARG A 58 6.342 16.830 -10.239 1.00 4.45 N ATOM 904 NH2 ARG A 58 6.117 17.139 -7.963 1.00 4.04 N ATOM 0 H ARG A 58 3.640 10.781 -6.768 1.00 1.07 H new ATOM 0 HA ARG A 58 2.859 12.806 -6.336 1.00 1.14 H new ATOM 0 HB2 ARG A 58 4.374 13.134 -8.851 1.00 1.46 H new ATOM 0 HB3 ARG A 58 3.280 14.443 -8.448 1.00 1.46 H new ATOM 0 HG2 ARG A 58 4.490 15.075 -6.591 1.00 2.41 H new ATOM 0 HG3 ARG A 58 4.862 13.423 -6.138 1.00 2.41 H new ATOM 0 HD2 ARG A 58 6.865 14.812 -6.831 1.00 3.57 H new ATOM 0 HD3 ARG A 58 6.692 13.292 -7.685 1.00 3.57 H new ATOM 0 HE ARG A 58 6.311 14.425 -9.679 1.00 3.50 H new ATOM 0 HH11 ARG A 58 6.442 16.208 -11.041 1.00 4.45 H new ATOM 0 HH12 ARG A 58 6.320 17.840 -10.377 1.00 4.45 H new ATOM 0 HH21 ARG A 58 6.044 16.754 -7.021 1.00 4.04 H new ATOM 0 HH22 ARG A 58 6.096 18.149 -8.104 1.00 4.04 H new ATOM 918 N VAL A 59 0.517 12.175 -7.037 1.00 1.21 N ATOM 919 CA VAL A 59 -0.917 12.364 -7.139 1.00 1.40 C ATOM 920 C VAL A 59 -1.485 12.231 -5.735 1.00 1.23 C ATOM 921 O VAL A 59 -0.866 11.587 -4.886 1.00 1.10 O ATOM 922 CB VAL A 59 -1.484 11.327 -8.123 1.00 1.52 C ATOM 923 CG1 VAL A 59 -1.946 10.030 -7.453 1.00 1.52 C ATOM 924 CG2 VAL A 59 -2.641 11.924 -8.927 1.00 2.55 C ATOM 0 H VAL A 59 0.787 11.537 -6.288 1.00 1.21 H new ATOM 0 HA VAL A 59 -1.188 13.345 -7.528 1.00 1.40 H new ATOM 0 HB VAL A 59 -0.658 11.066 -8.785 1.00 1.52 H new ATOM 0 HG11 VAL A 59 -2.333 9.348 -8.210 1.00 1.52 H new ATOM 0 HG12 VAL A 59 -1.103 9.564 -6.942 1.00 1.52 H new ATOM 0 HG13 VAL A 59 -2.731 10.253 -6.730 1.00 1.52 H new ATOM 0 HG21 VAL A 59 -3.029 11.175 -9.618 1.00 2.55 H new ATOM 0 HG22 VAL A 59 -3.434 12.236 -8.247 1.00 2.55 H new ATOM 0 HG23 VAL A 59 -2.286 12.787 -9.490 1.00 2.55 H new ATOM 934 N ASP A 60 -2.638 12.837 -5.482 1.00 1.25 N ATOM 935 CA ASP A 60 -3.390 12.648 -4.256 1.00 1.09 C ATOM 936 C ASP A 60 -4.035 11.261 -4.271 1.00 0.99 C ATOM 937 O ASP A 60 -4.691 10.876 -5.233 1.00 1.08 O ATOM 938 CB ASP A 60 -4.409 13.787 -4.063 1.00 1.23 C ATOM 939 CG ASP A 60 -5.396 14.018 -5.217 1.00 1.79 C ATOM 940 OD1 ASP A 60 -4.922 14.089 -6.376 1.00 2.54 O ATOM 941 OD2 ASP A 60 -6.586 14.239 -4.912 1.00 3.39 O ATOM 0 H ASP A 60 -3.081 13.483 -6.135 1.00 1.25 H new ATOM 0 HA ASP A 60 -2.723 12.692 -3.395 1.00 1.09 H new ATOM 0 HB2 ASP A 60 -4.982 13.584 -3.158 1.00 1.23 H new ATOM 0 HB3 ASP A 60 -3.860 14.713 -3.892 1.00 1.23 H new ATOM 946 N ILE A 61 -3.793 10.468 -3.222 1.00 0.85 N ATOM 947 CA ILE A 61 -4.324 9.118 -3.078 1.00 0.80 C ATOM 948 C ILE A 61 -5.827 9.165 -2.813 1.00 0.87 C ATOM 949 O ILE A 61 -6.559 8.238 -3.158 1.00 0.96 O ATOM 950 CB ILE A 61 -3.626 8.433 -1.886 1.00 0.70 C ATOM 951 CG1 ILE A 61 -2.101 8.520 -1.923 1.00 0.82 C ATOM 952 CG2 ILE A 61 -4.006 6.960 -1.774 1.00 0.66 C ATOM 953 CD1 ILE A 61 -1.542 8.121 -3.273 1.00 0.91 C ATOM 0 H ILE A 61 -3.210 10.757 -2.436 1.00 0.85 H new ATOM 0 HA ILE A 61 -4.142 8.562 -3.998 1.00 0.80 H new ATOM 0 HB ILE A 61 -3.981 8.990 -1.019 1.00 0.70 H new ATOM 0 HG12 ILE A 61 -1.790 9.538 -1.689 1.00 0.82 H new ATOM 0 HG13 ILE A 61 -1.682 7.873 -1.152 1.00 0.82 H new ATOM 0 HG21 ILE A 61 -3.492 6.516 -0.921 1.00 0.66 H new ATOM 0 HG22 ILE A 61 -5.083 6.872 -1.635 1.00 0.66 H new ATOM 0 HG23 ILE A 61 -3.714 6.439 -2.686 1.00 0.66 H new ATOM 0 HD11 ILE A 61 -0.455 8.198 -3.254 1.00 0.91 H new ATOM 0 HD12 ILE A 61 -1.829 7.094 -3.497 1.00 0.91 H new ATOM 0 HD13 ILE A 61 -1.939 8.784 -4.042 1.00 0.91 H new ATOM 965 N GLU A 62 -6.242 10.200 -2.085 1.00 0.92 N ATOM 966 CA GLU A 62 -7.602 10.400 -1.615 1.00 1.05 C ATOM 967 C GLU A 62 -8.506 10.682 -2.820 1.00 1.52 C ATOM 968 O GLU A 62 -8.018 11.045 -3.887 1.00 2.25 O ATOM 969 CB GLU A 62 -7.551 11.531 -0.574 1.00 1.96 C ATOM 970 CG GLU A 62 -8.680 11.498 0.460 1.00 2.29 C ATOM 971 CD GLU A 62 -9.840 12.402 0.065 1.00 3.08 C ATOM 972 OE1 GLU A 62 -10.799 11.853 -0.522 1.00 3.69 O ATOM 973 OE2 GLU A 62 -9.751 13.623 0.312 1.00 4.20 O ATOM 0 H GLU A 62 -5.612 10.949 -1.798 1.00 0.92 H new ATOM 0 HA GLU A 62 -8.028 9.522 -1.129 1.00 1.05 H new ATOM 0 HB2 GLU A 62 -6.596 11.483 -0.051 1.00 1.96 H new ATOM 0 HB3 GLU A 62 -7.581 12.488 -1.095 1.00 1.96 H new ATOM 0 HG2 GLU A 62 -9.039 10.475 0.572 1.00 2.29 H new ATOM 0 HG3 GLU A 62 -8.292 11.808 1.430 1.00 2.29 H new