USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=12 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 17 CYS SG : rot -167:sc= -3.33! USER MOD Set 1.2: A 20 CYS SG : rot 56:sc= -22.8! USER MOD Set 1.3: A 40 HIS : +bothHN:sc= 0.546 K(o=-54,f=-61!) USER MOD Set 1.4: A 43 CYS SG : rot -87:sc= -28.9! USER MOD Set 2.1: A 37 HIS : no HE2:sc= -0.134 X(o=-5.1,f=-5.4) USER MOD Set 2.2: A 57 CYS SG : rot 116:sc= -4.92! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0307) USER MOD Single : A 18 THR OG1 : rot -97:sc= 1.65 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= 0 X(o=0,f=0) USER MOD Single : A 46 GLN : amide:sc= -0.0575 X(o=-0.057,f=0) USER MOD Single : A 50 THR OG1 : rot -39:sc= 0.529 USER MOD Single : A 51 ASN : amide:sc= -0.317 K(o=-0.32,f=-5.9!) USER MOD Single : A 52 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0431) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 159 N ASP A 12 9.376 -9.490 -6.131 1.00 1.27 N ATOM 160 CA ASP A 12 9.722 -8.093 -6.378 1.00 1.40 C ATOM 161 C ASP A 12 8.440 -7.275 -6.297 1.00 1.31 C ATOM 162 O ASP A 12 7.536 -7.494 -7.093 1.00 1.62 O ATOM 163 CB ASP A 12 10.409 -7.933 -7.747 1.00 1.78 C ATOM 164 CG ASP A 12 11.829 -7.385 -7.609 1.00 2.69 C ATOM 165 OD1 ASP A 12 12.675 -7.753 -8.455 1.00 3.82 O ATOM 166 OD2 ASP A 12 12.043 -6.580 -6.672 1.00 3.28 O ATOM 0 HA ASP A 12 10.432 -7.739 -5.630 1.00 1.40 H new ATOM 0 HB2 ASP A 12 10.439 -8.898 -8.253 1.00 1.78 H new ATOM 0 HB3 ASP A 12 9.820 -7.263 -8.373 1.00 1.78 H new ATOM 171 N THR A 13 8.343 -6.387 -5.298 1.00 1.26 N ATOM 172 CA THR A 13 7.203 -5.512 -5.002 1.00 1.22 C ATOM 173 C THR A 13 5.836 -6.140 -5.328 1.00 1.16 C ATOM 174 O THR A 13 4.939 -5.461 -5.816 1.00 1.31 O ATOM 175 CB THR A 13 7.453 -4.172 -5.714 1.00 1.44 C ATOM 176 OG1 THR A 13 8.789 -3.784 -5.447 1.00 2.20 O ATOM 177 CG2 THR A 13 6.563 -3.013 -5.244 1.00 2.00 C ATOM 0 H THR A 13 9.106 -6.253 -4.635 1.00 1.26 H new ATOM 0 HA THR A 13 7.140 -5.349 -3.926 1.00 1.22 H new ATOM 0 HB THR A 13 7.232 -4.345 -6.767 1.00 1.44 H new ATOM 0 HG1 THR A 13 8.977 -2.931 -5.892 1.00 2.20 H new ATOM 0 HG21 THR A 13 6.813 -2.112 -5.804 1.00 2.00 H new ATOM 0 HG22 THR A 13 5.516 -3.266 -5.413 1.00 2.00 H new ATOM 0 HG23 THR A 13 6.726 -2.837 -4.181 1.00 2.00 H new ATOM 185 N GLU A 14 5.656 -7.429 -5.023 1.00 1.01 N ATOM 186 CA GLU A 14 4.525 -8.182 -5.531 1.00 1.00 C ATOM 187 C GLU A 14 3.434 -8.173 -4.466 1.00 0.90 C ATOM 188 O GLU A 14 2.376 -7.600 -4.686 1.00 1.08 O ATOM 189 CB GLU A 14 4.973 -9.599 -5.930 1.00 1.01 C ATOM 190 CG GLU A 14 4.156 -10.148 -7.107 1.00 1.21 C ATOM 191 CD GLU A 14 4.539 -9.484 -8.434 1.00 2.43 C ATOM 192 OE1 GLU A 14 3.903 -8.459 -8.767 1.00 3.58 O ATOM 193 OE2 GLU A 14 5.444 -10.027 -9.106 1.00 3.26 O ATOM 0 H GLU A 14 6.285 -7.966 -4.425 1.00 1.01 H new ATOM 0 HA GLU A 14 4.118 -7.729 -6.435 1.00 1.00 H new ATOM 0 HB2 GLU A 14 6.030 -9.584 -6.197 1.00 1.01 H new ATOM 0 HB3 GLU A 14 4.870 -10.266 -5.074 1.00 1.01 H new ATOM 0 HG2 GLU A 14 4.309 -11.224 -7.183 1.00 1.21 H new ATOM 0 HG3 GLU A 14 3.095 -9.990 -6.916 1.00 1.21 H new ATOM 200 N GLU A 15 3.691 -8.751 -3.286 1.00 0.72 N ATOM 201 CA GLU A 15 2.694 -8.816 -2.222 1.00 0.64 C ATOM 202 C GLU A 15 3.378 -8.577 -0.869 1.00 0.53 C ATOM 203 O GLU A 15 3.338 -9.403 0.044 1.00 0.55 O ATOM 204 CB GLU A 15 1.955 -10.160 -2.309 1.00 0.76 C ATOM 205 CG GLU A 15 0.648 -10.125 -1.505 1.00 1.75 C ATOM 206 CD GLU A 15 -0.593 -10.228 -2.390 1.00 2.54 C ATOM 207 OE1 GLU A 15 -0.978 -11.379 -2.694 1.00 2.67 O ATOM 208 OE2 GLU A 15 -1.150 -9.157 -2.721 1.00 4.03 O ATOM 0 H GLU A 15 4.585 -9.180 -3.048 1.00 0.72 H new ATOM 0 HA GLU A 15 1.943 -8.034 -2.333 1.00 0.64 H new ATOM 0 HB2 GLU A 15 1.738 -10.392 -3.352 1.00 0.76 H new ATOM 0 HB3 GLU A 15 2.596 -10.956 -1.932 1.00 0.76 H new ATOM 0 HG2 GLU A 15 0.646 -10.945 -0.787 1.00 1.75 H new ATOM 0 HG3 GLU A 15 0.604 -9.199 -0.931 1.00 1.75 H new ATOM 215 N LYS A 16 4.035 -7.419 -0.748 1.00 0.51 N ATOM 216 CA LYS A 16 4.878 -7.071 0.393 1.00 0.48 C ATOM 217 C LYS A 16 4.369 -5.771 0.997 1.00 0.46 C ATOM 218 O LYS A 16 4.361 -4.736 0.332 1.00 0.51 O ATOM 219 CB LYS A 16 6.333 -6.920 -0.064 1.00 0.59 C ATOM 220 CG LYS A 16 6.806 -8.200 -0.753 1.00 0.69 C ATOM 221 CD LYS A 16 8.329 -8.267 -0.866 1.00 0.94 C ATOM 222 CE LYS A 16 8.822 -7.675 -2.188 1.00 0.97 C ATOM 223 NZ LYS A 16 10.047 -8.379 -2.635 1.00 1.15 N ATOM 0 H LYS A 16 3.993 -6.686 -1.456 1.00 0.51 H new ATOM 0 HA LYS A 16 4.836 -7.859 1.145 1.00 0.48 H new ATOM 0 HB2 LYS A 16 6.421 -6.076 -0.748 1.00 0.59 H new ATOM 0 HB3 LYS A 16 6.970 -6.703 0.793 1.00 0.59 H new ATOM 0 HG2 LYS A 16 6.447 -9.065 -0.195 1.00 0.69 H new ATOM 0 HG3 LYS A 16 6.367 -8.258 -1.749 1.00 0.69 H new ATOM 0 HD2 LYS A 16 8.780 -7.727 -0.034 1.00 0.94 H new ATOM 0 HD3 LYS A 16 8.655 -9.304 -0.787 1.00 0.94 H new ATOM 0 HE2 LYS A 16 8.045 -7.763 -2.947 1.00 0.97 H new ATOM 0 HE3 LYS A 16 9.028 -6.612 -2.065 1.00 0.97 H new ATOM 0 HZ1 LYS A 16 10.450 -7.886 -3.457 1.00 1.15 H new ATOM 0 HZ2 LYS A 16 10.743 -8.390 -1.862 1.00 1.15 H new ATOM 0 HZ3 LYS A 16 9.809 -9.356 -2.900 1.00 1.15 H new ATOM 237 N CYS A 17 3.926 -5.824 2.250 1.00 0.45 N ATOM 238 CA CYS A 17 3.424 -4.673 2.974 1.00 0.45 C ATOM 239 C CYS A 17 4.628 -3.866 3.454 1.00 0.59 C ATOM 240 O CYS A 17 5.293 -4.219 4.430 1.00 0.73 O ATOM 241 CB CYS A 17 2.618 -5.191 4.161 1.00 0.49 C ATOM 242 SG CYS A 17 1.557 -3.904 4.860 1.00 0.70 S ATOM 0 H CYS A 17 3.908 -6.686 2.795 1.00 0.45 H new ATOM 0 HA CYS A 17 2.790 -4.040 2.354 1.00 0.45 H new ATOM 0 HB2 CYS A 17 2.006 -6.036 3.845 1.00 0.49 H new ATOM 0 HB3 CYS A 17 3.297 -5.560 4.929 1.00 0.49 H new ATOM 0 HG CYS A 17 1.108 -4.293 6.016 1.00 0.70 H new ATOM 247 N THR A 18 4.902 -2.745 2.798 1.00 0.61 N ATOM 248 CA THR A 18 6.053 -1.927 3.138 1.00 0.74 C ATOM 249 C THR A 18 5.712 -1.003 4.316 1.00 0.89 C ATOM 250 O THR A 18 6.555 -0.241 4.781 1.00 1.30 O ATOM 251 CB THR A 18 6.446 -1.160 1.872 1.00 0.88 C ATOM 252 OG1 THR A 18 5.288 -0.473 1.444 1.00 1.10 O ATOM 253 CG2 THR A 18 6.917 -2.122 0.761 1.00 0.87 C ATOM 0 H THR A 18 4.340 -2.384 2.027 1.00 0.61 H new ATOM 0 HA THR A 18 6.900 -2.530 3.466 1.00 0.74 H new ATOM 0 HB THR A 18 7.270 -0.478 2.082 1.00 0.88 H new ATOM 0 HG1 THR A 18 4.838 -0.994 0.747 1.00 1.10 H new ATOM 0 HG21 THR A 18 7.189 -1.549 -0.125 1.00 0.87 H new ATOM 0 HG22 THR A 18 7.783 -2.684 1.110 1.00 0.87 H new ATOM 0 HG23 THR A 18 6.112 -2.813 0.513 1.00 0.87 H new ATOM 261 N ILE A 19 4.470 -1.077 4.811 1.00 0.69 N ATOM 262 CA ILE A 19 3.949 -0.253 5.884 1.00 0.76 C ATOM 263 C ILE A 19 4.164 -0.969 7.217 1.00 0.90 C ATOM 264 O ILE A 19 4.875 -0.462 8.078 1.00 1.11 O ATOM 265 CB ILE A 19 2.465 -0.016 5.647 1.00 0.65 C ATOM 266 CG1 ILE A 19 2.225 0.473 4.206 1.00 0.58 C ATOM 267 CG2 ILE A 19 1.948 0.920 6.744 1.00 0.82 C ATOM 268 CD1 ILE A 19 0.976 1.295 4.003 1.00 0.60 C ATOM 0 H ILE A 19 3.783 -1.741 4.455 1.00 0.69 H new ATOM 0 HA ILE A 19 4.466 0.706 5.910 1.00 0.76 H new ATOM 0 HB ILE A 19 1.889 -0.938 5.723 1.00 0.65 H new ATOM 0 HG12 ILE A 19 3.085 1.065 3.893 1.00 0.58 H new ATOM 0 HG13 ILE A 19 2.180 -0.395 3.548 1.00 0.58 H new ATOM 0 HG21 ILE A 19 0.884 1.104 6.594 1.00 0.82 H new ATOM 0 HG22 ILE A 19 2.102 0.458 7.719 1.00 0.82 H new ATOM 0 HG23 ILE A 19 2.489 1.865 6.701 1.00 0.82 H new ATOM 0 HD11 ILE A 19 0.900 1.589 2.956 1.00 0.60 H new ATOM 0 HD12 ILE A 19 0.103 0.704 4.278 1.00 0.60 H new ATOM 0 HD13 ILE A 19 1.022 2.187 4.628 1.00 0.60 H new ATOM 280 N CYS A 20 3.531 -2.142 7.384 1.00 0.88 N ATOM 281 CA CYS A 20 3.665 -2.972 8.573 1.00 1.06 C ATOM 282 C CYS A 20 5.067 -3.596 8.614 1.00 1.02 C ATOM 283 O CYS A 20 5.454 -4.140 9.643 1.00 1.23 O ATOM 284 CB CYS A 20 2.641 -4.121 8.531 1.00 1.15 C ATOM 285 SG CYS A 20 0.968 -3.624 8.000 1.00 1.89 S ATOM 0 H CYS A 20 2.905 -2.538 6.682 1.00 0.88 H new ATOM 0 HA CYS A 20 3.497 -2.347 9.450 1.00 1.06 H new ATOM 0 HB2 CYS A 20 3.008 -4.894 7.856 1.00 1.15 H new ATOM 0 HB3 CYS A 20 2.576 -4.569 9.522 1.00 1.15 H new ATOM 0 HG CYS A 20 1.037 -3.037 6.842 1.00 1.89 H new ATOM 290 N LEU A 21 5.800 -3.552 7.489 1.00 1.04 N ATOM 291 CA LEU A 21 7.145 -4.087 7.318 1.00 1.13 C ATOM 292 C LEU A 21 7.103 -5.614 7.364 1.00 1.08 C ATOM 293 O LEU A 21 7.836 -6.248 8.120 1.00 1.27 O ATOM 294 CB LEU A 21 8.134 -3.473 8.332 1.00 1.43 C ATOM 295 CG LEU A 21 8.173 -1.936 8.296 1.00 1.65 C ATOM 296 CD1 LEU A 21 8.873 -1.389 9.542 1.00 1.93 C ATOM 297 CD2 LEU A 21 8.903 -1.428 7.049 1.00 1.77 C ATOM 0 H LEU A 21 5.445 -3.119 6.636 1.00 1.04 H new ATOM 0 HA LEU A 21 7.523 -3.801 6.336 1.00 1.13 H new ATOM 0 HB2 LEU A 21 7.862 -3.798 9.336 1.00 1.43 H new ATOM 0 HB3 LEU A 21 9.134 -3.859 8.132 1.00 1.43 H new ATOM 0 HG LEU A 21 7.142 -1.584 8.269 1.00 1.65 H new ATOM 0 HD11 LEU A 21 8.892 -0.300 9.500 1.00 1.93 H new ATOM 0 HD12 LEU A 21 8.332 -1.709 10.433 1.00 1.93 H new ATOM 0 HD13 LEU A 21 9.894 -1.768 9.582 1.00 1.93 H new ATOM 0 HD21 LEU A 21 8.914 -0.338 7.052 1.00 1.77 H new ATOM 0 HD22 LEU A 21 9.927 -1.801 7.050 1.00 1.77 H new ATOM 0 HD23 LEU A 21 8.388 -1.783 6.156 1.00 1.77 H new ATOM 309 N SER A 22 6.259 -6.217 6.525 1.00 0.87 N ATOM 310 CA SER A 22 6.119 -7.662 6.465 1.00 0.89 C ATOM 311 C SER A 22 5.587 -8.097 5.106 1.00 0.69 C ATOM 312 O SER A 22 4.913 -7.345 4.411 1.00 0.62 O ATOM 313 CB SER A 22 5.206 -8.139 7.598 1.00 1.06 C ATOM 314 OG SER A 22 4.107 -7.266 7.797 1.00 1.34 O ATOM 0 H SER A 22 5.658 -5.714 5.872 1.00 0.87 H new ATOM 0 HA SER A 22 7.099 -8.121 6.593 1.00 0.89 H new ATOM 0 HB2 SER A 22 4.838 -9.139 7.370 1.00 1.06 H new ATOM 0 HB3 SER A 22 5.782 -8.214 8.521 1.00 1.06 H new ATOM 0 HG SER A 22 3.548 -7.605 8.527 1.00 1.34 H new ATOM 320 N ILE A 23 5.918 -9.321 4.711 1.00 0.70 N ATOM 321 CA ILE A 23 5.406 -9.941 3.503 1.00 0.63 C ATOM 322 C ILE A 23 4.031 -10.511 3.842 1.00 0.62 C ATOM 323 O ILE A 23 3.755 -10.764 5.014 1.00 0.73 O ATOM 324 CB ILE A 23 6.369 -11.052 3.048 1.00 0.76 C ATOM 325 CG1 ILE A 23 7.857 -10.645 3.128 1.00 1.15 C ATOM 326 CG2 ILE A 23 5.994 -11.513 1.634 1.00 0.76 C ATOM 327 CD1 ILE A 23 8.174 -9.252 2.580 1.00 1.06 C ATOM 0 H ILE A 23 6.561 -9.917 5.233 1.00 0.70 H new ATOM 0 HA ILE A 23 5.322 -9.223 2.687 1.00 0.63 H new ATOM 0 HB ILE A 23 6.256 -11.883 3.745 1.00 0.76 H new ATOM 0 HG12 ILE A 23 8.176 -10.691 4.169 1.00 1.15 H new ATOM 0 HG13 ILE A 23 8.449 -11.378 2.581 1.00 1.15 H new ATOM 0 HG21 ILE A 23 6.678 -12.300 1.315 1.00 0.76 H new ATOM 0 HG22 ILE A 23 4.974 -11.897 1.635 1.00 0.76 H new ATOM 0 HG23 ILE A 23 6.064 -10.670 0.946 1.00 0.76 H new ATOM 0 HD11 ILE A 23 9.242 -9.056 2.679 1.00 1.06 H new ATOM 0 HD12 ILE A 23 7.892 -9.202 1.528 1.00 1.06 H new ATOM 0 HD13 ILE A 23 7.614 -8.504 3.142 1.00 1.06 H new ATOM 339 N LEU A 24 3.176 -10.707 2.837 1.00 0.59 N ATOM 340 CA LEU A 24 1.821 -11.180 3.053 1.00 0.68 C ATOM 341 C LEU A 24 1.679 -12.588 2.486 1.00 0.87 C ATOM 342 O LEU A 24 1.714 -13.551 3.240 1.00 1.10 O ATOM 343 CB LEU A 24 0.825 -10.174 2.455 1.00 0.62 C ATOM 344 CG LEU A 24 1.085 -8.730 2.895 1.00 0.66 C ATOM 345 CD1 LEU A 24 0.230 -7.836 2.008 1.00 0.96 C ATOM 346 CD2 LEU A 24 0.760 -8.549 4.370 1.00 1.00 C ATOM 0 H LEU A 24 3.408 -10.541 1.858 1.00 0.59 H new ATOM 0 HA LEU A 24 1.596 -11.247 4.117 1.00 0.68 H new ATOM 0 HB2 LEU A 24 0.872 -10.229 1.367 1.00 0.62 H new ATOM 0 HB3 LEU A 24 -0.186 -10.458 2.745 1.00 0.62 H new ATOM 0 HG LEU A 24 2.137 -8.467 2.784 1.00 0.66 H new ATOM 0 HD11 LEU A 24 0.383 -6.793 2.287 1.00 0.96 H new ATOM 0 HD12 LEU A 24 0.515 -7.979 0.966 1.00 0.96 H new ATOM 0 HD13 LEU A 24 -0.821 -8.095 2.136 1.00 0.96 H new ATOM 0 HD21 LEU A 24 0.952 -7.516 4.661 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -0.290 -8.785 4.543 1.00 1.00 H new ATOM 0 HD23 LEU A 24 1.385 -9.215 4.965 1.00 1.00 H new ATOM 358 N GLU A 25 1.515 -12.698 1.166 1.00 0.91 N ATOM 359 CA GLU A 25 1.408 -13.920 0.365 1.00 1.20 C ATOM 360 C GLU A 25 0.454 -14.978 0.922 1.00 1.34 C ATOM 361 O GLU A 25 0.524 -16.146 0.553 1.00 2.42 O ATOM 362 CB GLU A 25 2.803 -14.477 0.027 1.00 1.78 C ATOM 363 CG GLU A 25 3.580 -14.973 1.258 1.00 1.20 C ATOM 364 CD GLU A 25 4.862 -15.724 0.884 1.00 1.50 C ATOM 365 OE1 GLU A 25 5.362 -15.504 -0.242 1.00 2.49 O ATOM 366 OE2 GLU A 25 5.344 -16.499 1.740 1.00 1.65 O ATOM 0 H GLU A 25 1.448 -11.865 0.581 1.00 0.91 H new ATOM 0 HA GLU A 25 0.928 -13.624 -0.568 1.00 1.20 H new ATOM 0 HB2 GLU A 25 2.696 -15.299 -0.681 1.00 1.78 H new ATOM 0 HB3 GLU A 25 3.384 -13.701 -0.471 1.00 1.78 H new ATOM 0 HG2 GLU A 25 3.833 -14.122 1.890 1.00 1.20 H new ATOM 0 HG3 GLU A 25 2.939 -15.628 1.848 1.00 1.20 H new ATOM 373 N GLU A 26 -0.511 -14.549 1.732 1.00 1.43 N ATOM 374 CA GLU A 26 -1.404 -15.438 2.469 1.00 1.93 C ATOM 375 C GLU A 26 -2.861 -15.187 2.077 1.00 1.43 C ATOM 376 O GLU A 26 -3.799 -15.482 2.812 1.00 2.38 O ATOM 377 CB GLU A 26 -1.156 -15.259 3.977 1.00 3.26 C ATOM 378 CG GLU A 26 -0.290 -16.383 4.557 1.00 4.48 C ATOM 379 CD GLU A 26 -1.069 -17.697 4.673 1.00 4.76 C ATOM 380 OE1 GLU A 26 -1.578 -17.970 5.783 1.00 5.62 O ATOM 381 OE2 GLU A 26 -1.143 -18.417 3.653 1.00 4.87 O ATOM 0 H GLU A 26 -0.697 -13.560 1.897 1.00 1.43 H new ATOM 0 HA GLU A 26 -1.194 -16.477 2.213 1.00 1.93 H new ATOM 0 HB2 GLU A 26 -0.669 -14.300 4.152 1.00 3.26 H new ATOM 0 HB3 GLU A 26 -2.112 -15.232 4.500 1.00 3.26 H new ATOM 0 HG2 GLU A 26 0.584 -16.533 3.923 1.00 4.48 H new ATOM 0 HG3 GLU A 26 0.076 -16.089 5.541 1.00 4.48 H new ATOM 388 N GLY A 27 -3.052 -14.611 0.894 1.00 1.96 N ATOM 389 CA GLY A 27 -4.365 -14.216 0.409 1.00 2.71 C ATOM 390 C GLY A 27 -4.996 -13.146 1.299 1.00 2.12 C ATOM 391 O GLY A 27 -6.217 -13.019 1.327 1.00 2.52 O ATOM 0 H GLY A 27 -2.294 -14.405 0.243 1.00 1.96 H new ATOM 0 HA2 GLY A 27 -4.278 -13.838 -0.610 1.00 2.71 H new ATOM 0 HA3 GLY A 27 -5.017 -15.089 0.371 1.00 2.71 H new ATOM 395 N GLU A 28 -4.179 -12.374 2.021 1.00 1.47 N ATOM 396 CA GLU A 28 -4.689 -11.300 2.858 1.00 1.35 C ATOM 397 C GLU A 28 -5.342 -10.216 2.006 1.00 1.07 C ATOM 398 O GLU A 28 -4.910 -9.939 0.886 1.00 1.29 O ATOM 399 CB GLU A 28 -3.567 -10.658 3.679 1.00 1.74 C ATOM 400 CG GLU A 28 -3.021 -11.588 4.770 1.00 2.31 C ATOM 401 CD GLU A 28 -2.496 -10.762 5.946 1.00 3.18 C ATOM 402 OE1 GLU A 28 -3.345 -10.223 6.691 1.00 4.00 O ATOM 403 OE2 GLU A 28 -1.264 -10.581 6.050 1.00 4.03 O ATOM 0 H GLU A 28 -3.164 -12.477 2.039 1.00 1.47 H new ATOM 0 HA GLU A 28 -5.426 -11.740 3.530 1.00 1.35 H new ATOM 0 HB2 GLU A 28 -2.754 -10.371 3.012 1.00 1.74 H new ATOM 0 HB3 GLU A 28 -3.939 -9.743 4.141 1.00 1.74 H new ATOM 0 HG2 GLU A 28 -3.806 -12.263 5.111 1.00 2.31 H new ATOM 0 HG3 GLU A 28 -2.221 -12.208 4.364 1.00 2.31 H new ATOM 410 N ASP A 29 -6.358 -9.558 2.560 1.00 1.18 N ATOM 411 CA ASP A 29 -7.065 -8.488 1.878 1.00 1.10 C ATOM 412 C ASP A 29 -6.107 -7.332 1.604 1.00 0.94 C ATOM 413 O ASP A 29 -5.505 -6.774 2.526 1.00 1.13 O ATOM 414 CB ASP A 29 -8.244 -7.990 2.724 1.00 1.35 C ATOM 415 CG ASP A 29 -9.247 -9.099 3.019 1.00 2.15 C ATOM 416 OD1 ASP A 29 -8.910 -9.935 3.888 1.00 3.10 O ATOM 417 OD2 ASP A 29 -10.320 -9.088 2.377 1.00 3.02 O ATOM 0 H ASP A 29 -6.711 -9.756 3.496 1.00 1.18 H new ATOM 0 HA ASP A 29 -7.453 -8.875 0.936 1.00 1.10 H new ATOM 0 HB2 ASP A 29 -7.869 -7.582 3.663 1.00 1.35 H new ATOM 0 HB3 ASP A 29 -8.747 -7.177 2.201 1.00 1.35 H new ATOM 422 N VAL A 30 -5.980 -6.933 0.338 1.00 0.83 N ATOM 423 CA VAL A 30 -5.107 -5.841 -0.053 1.00 0.81 C ATOM 424 C VAL A 30 -5.925 -4.801 -0.808 1.00 0.75 C ATOM 425 O VAL A 30 -6.842 -5.140 -1.554 1.00 0.93 O ATOM 426 CB VAL A 30 -3.891 -6.362 -0.839 1.00 0.97 C ATOM 427 CG1 VAL A 30 -3.026 -7.312 0.010 1.00 1.38 C ATOM 428 CG2 VAL A 30 -4.287 -7.068 -2.142 1.00 1.25 C ATOM 0 H VAL A 30 -6.482 -7.361 -0.440 1.00 0.83 H new ATOM 0 HA VAL A 30 -4.691 -5.353 0.828 1.00 0.81 H new ATOM 0 HB VAL A 30 -3.308 -5.477 -1.094 1.00 0.97 H new ATOM 0 HG11 VAL A 30 -2.178 -7.658 -0.581 1.00 1.38 H new ATOM 0 HG12 VAL A 30 -2.663 -6.783 0.891 1.00 1.38 H new ATOM 0 HG13 VAL A 30 -3.624 -8.168 0.321 1.00 1.38 H new ATOM 0 HG21 VAL A 30 -3.390 -7.415 -2.655 1.00 1.25 H new ATOM 0 HG22 VAL A 30 -4.927 -7.920 -1.914 1.00 1.25 H new ATOM 0 HG23 VAL A 30 -4.826 -6.371 -2.784 1.00 1.25 H new ATOM 438 N ARG A 31 -5.609 -3.520 -0.613 1.00 0.79 N ATOM 439 CA ARG A 31 -6.324 -2.420 -1.241 1.00 0.78 C ATOM 440 C ARG A 31 -5.332 -1.728 -2.159 1.00 0.76 C ATOM 441 O ARG A 31 -4.427 -1.040 -1.694 1.00 1.11 O ATOM 442 CB ARG A 31 -6.889 -1.481 -0.163 1.00 0.82 C ATOM 443 CG ARG A 31 -7.669 -0.313 -0.787 1.00 1.04 C ATOM 444 CD ARG A 31 -8.307 0.595 0.275 1.00 1.73 C ATOM 445 NE ARG A 31 -9.548 0.039 0.844 1.00 2.31 N ATOM 446 CZ ARG A 31 -10.762 0.106 0.279 1.00 2.67 C ATOM 447 NH1 ARG A 31 -11.837 -0.339 0.934 1.00 3.89 N ATOM 448 NH2 ARG A 31 -10.906 0.619 -0.945 1.00 3.11 N ATOM 0 H ARG A 31 -4.843 -3.220 -0.010 1.00 0.79 H new ATOM 0 HA ARG A 31 -7.180 -2.762 -1.823 1.00 0.78 H new ATOM 0 HB2 ARG A 31 -7.544 -2.043 0.503 1.00 0.82 H new ATOM 0 HB3 ARG A 31 -6.073 -1.091 0.446 1.00 0.82 H new ATOM 0 HG2 ARG A 31 -6.998 0.277 -1.411 1.00 1.04 H new ATOM 0 HG3 ARG A 31 -8.448 -0.707 -1.440 1.00 1.04 H new ATOM 0 HD2 ARG A 31 -7.590 0.763 1.078 1.00 1.73 H new ATOM 0 HD3 ARG A 31 -8.522 1.567 -0.169 1.00 1.73 H new ATOM 0 HE ARG A 31 -9.477 -0.437 1.743 1.00 2.31 H new ATOM 0 HH11 ARG A 31 -11.737 -0.733 1.870 1.00 3.89 H new ATOM 0 HH12 ARG A 31 -12.758 -0.285 0.499 1.00 3.89 H new ATOM 0 HH21 ARG A 31 -10.091 0.962 -1.454 1.00 3.11 H new ATOM 0 HH22 ARG A 31 -11.831 0.668 -1.372 1.00 3.11 H new ATOM 462 N ARG A 32 -5.460 -1.934 -3.470 1.00 0.68 N ATOM 463 CA ARG A 32 -4.559 -1.276 -4.400 1.00 0.69 C ATOM 464 C ARG A 32 -4.949 0.188 -4.514 1.00 0.61 C ATOM 465 O ARG A 32 -6.114 0.511 -4.755 1.00 0.92 O ATOM 466 CB ARG A 32 -4.521 -1.994 -5.754 1.00 0.83 C ATOM 467 CG ARG A 32 -5.838 -1.960 -6.539 1.00 1.34 C ATOM 468 CD ARG A 32 -5.884 -0.824 -7.570 1.00 1.09 C ATOM 469 NE ARG A 32 -7.164 -0.810 -8.294 1.00 1.71 N ATOM 470 CZ ARG A 32 -8.296 -0.235 -7.864 1.00 2.68 C ATOM 471 NH1 ARG A 32 -9.394 -0.287 -8.619 1.00 3.21 N ATOM 472 NH2 ARG A 32 -8.337 0.385 -6.684 1.00 3.85 N ATOM 0 H ARG A 32 -6.162 -2.537 -3.899 1.00 0.68 H new ATOM 0 HA ARG A 32 -3.539 -1.327 -4.019 1.00 0.69 H new ATOM 0 HB2 ARG A 32 -3.739 -1.545 -6.365 1.00 0.83 H new ATOM 0 HB3 ARG A 32 -4.239 -3.034 -5.590 1.00 0.83 H new ATOM 0 HG2 ARG A 32 -5.977 -2.913 -7.049 1.00 1.34 H new ATOM 0 HG3 ARG A 32 -6.669 -1.847 -5.842 1.00 1.34 H new ATOM 0 HD2 ARG A 32 -5.738 0.132 -7.067 1.00 1.09 H new ATOM 0 HD3 ARG A 32 -5.064 -0.940 -8.279 1.00 1.09 H new ATOM 0 HE ARG A 32 -7.193 -1.277 -9.200 1.00 1.71 H new ATOM 0 HH11 ARG A 32 -9.371 -0.763 -9.521 1.00 3.21 H new ATOM 0 HH12 ARG A 32 -10.257 0.149 -8.295 1.00 3.21 H new ATOM 0 HH21 ARG A 32 -7.502 0.425 -6.100 1.00 3.85 H new ATOM 0 HH22 ARG A 32 -9.203 0.819 -6.366 1.00 3.85 H new ATOM 486 N LEU A 33 -3.963 1.060 -4.350 1.00 0.55 N ATOM 487 CA LEU A 33 -4.087 2.491 -4.505 1.00 0.57 C ATOM 488 C LEU A 33 -4.378 2.819 -5.967 1.00 0.57 C ATOM 489 O LEU A 33 -4.022 2.033 -6.849 1.00 0.67 O ATOM 490 CB LEU A 33 -2.743 3.113 -4.101 1.00 0.86 C ATOM 491 CG LEU A 33 -2.256 2.684 -2.704 1.00 0.89 C ATOM 492 CD1 LEU A 33 -0.941 3.388 -2.360 1.00 2.17 C ATOM 493 CD2 LEU A 33 -3.289 2.835 -1.589 1.00 1.25 C ATOM 0 H LEU A 33 -3.019 0.771 -4.095 1.00 0.55 H new ATOM 0 HA LEU A 33 -4.897 2.880 -3.888 1.00 0.57 H new ATOM 0 HB2 LEU A 33 -1.989 2.838 -4.839 1.00 0.86 H new ATOM 0 HB3 LEU A 33 -2.833 4.199 -4.127 1.00 0.86 H new ATOM 0 HG LEU A 33 -2.085 1.609 -2.765 1.00 0.89 H new ATOM 0 HD11 LEU A 33 -0.609 3.075 -1.370 1.00 2.17 H new ATOM 0 HD12 LEU A 33 -0.183 3.124 -3.097 1.00 2.17 H new ATOM 0 HD13 LEU A 33 -1.093 4.467 -2.367 1.00 2.17 H new ATOM 0 HD21 LEU A 33 -2.855 2.508 -0.644 1.00 1.25 H new ATOM 0 HD22 LEU A 33 -3.588 3.880 -1.509 1.00 1.25 H new ATOM 0 HD23 LEU A 33 -4.163 2.224 -1.817 1.00 1.25 H new ATOM 505 N PRO A 34 -4.929 4.005 -6.259 1.00 0.58 N ATOM 506 CA PRO A 34 -5.111 4.461 -7.627 1.00 0.65 C ATOM 507 C PRO A 34 -3.774 4.695 -8.341 1.00 0.68 C ATOM 508 O PRO A 34 -3.764 4.829 -9.559 1.00 0.80 O ATOM 509 CB PRO A 34 -5.946 5.741 -7.525 1.00 0.73 C ATOM 510 CG PRO A 34 -5.597 6.279 -6.140 1.00 0.75 C ATOM 511 CD PRO A 34 -5.407 5.006 -5.316 1.00 0.65 C ATOM 0 HA PRO A 34 -5.615 3.708 -8.232 1.00 0.65 H new ATOM 0 HB2 PRO A 34 -5.689 6.453 -8.309 1.00 0.73 H new ATOM 0 HB3 PRO A 34 -7.012 5.534 -7.619 1.00 0.73 H new ATOM 0 HG2 PRO A 34 -4.692 6.887 -6.159 1.00 0.75 H new ATOM 0 HG3 PRO A 34 -6.393 6.905 -5.738 1.00 0.75 H new ATOM 0 HD2 PRO A 34 -4.689 5.162 -4.511 1.00 0.65 H new ATOM 0 HD3 PRO A 34 -6.343 4.694 -4.852 1.00 0.65 H new ATOM 519 N CYS A 35 -2.643 4.712 -7.622 1.00 0.67 N ATOM 520 CA CYS A 35 -1.340 4.991 -8.208 1.00 0.77 C ATOM 521 C CYS A 35 -0.511 3.696 -8.321 1.00 0.80 C ATOM 522 O CYS A 35 0.722 3.744 -8.152 1.00 0.89 O ATOM 523 CB CYS A 35 -0.679 6.074 -7.335 1.00 0.79 C ATOM 524 SG CYS A 35 0.236 5.396 -5.913 1.00 1.16 S ATOM 0 H CYS A 35 -2.614 4.532 -6.618 1.00 0.67 H new ATOM 0 HA CYS A 35 -1.422 5.365 -9.229 1.00 0.77 H new ATOM 0 HB2 CYS A 35 0.003 6.660 -7.951 1.00 0.79 H new ATOM 0 HB3 CYS A 35 -1.447 6.757 -6.972 1.00 0.79 H new ATOM 529 N MET A 36 -1.214 2.580 -8.571 1.00 0.85 N ATOM 530 CA MET A 36 -0.775 1.186 -8.646 1.00 0.96 C ATOM 531 C MET A 36 0.339 0.850 -7.663 1.00 0.91 C ATOM 532 O MET A 36 1.512 0.795 -8.021 1.00 1.00 O ATOM 533 CB MET A 36 -0.417 0.781 -10.081 1.00 1.27 C ATOM 534 CG MET A 36 -1.666 0.778 -10.972 1.00 1.53 C ATOM 535 SD MET A 36 -1.760 2.134 -12.166 1.00 2.26 S ATOM 536 CE MET A 36 -0.695 1.440 -13.459 1.00 2.50 C ATOM 0 H MET A 36 -2.217 2.646 -8.744 1.00 0.85 H new ATOM 0 HA MET A 36 -1.630 0.584 -8.338 1.00 0.96 H new ATOM 0 HB2 MET A 36 0.322 1.472 -10.485 1.00 1.27 H new ATOM 0 HB3 MET A 36 0.038 -0.209 -10.082 1.00 1.27 H new ATOM 0 HG2 MET A 36 -1.704 -0.167 -11.515 1.00 1.53 H new ATOM 0 HG3 MET A 36 -2.549 0.815 -10.334 1.00 1.53 H new ATOM 0 HE1 MET A 36 -0.629 2.141 -14.291 1.00 2.50 H new ATOM 0 HE2 MET A 36 0.301 1.263 -13.054 1.00 2.50 H new ATOM 0 HE3 MET A 36 -1.116 0.498 -13.811 1.00 2.50 H new ATOM 546 N HIS A 37 -0.046 0.586 -6.415 1.00 0.86 N ATOM 547 CA HIS A 37 0.891 0.280 -5.348 1.00 0.83 C ATOM 548 C HIS A 37 0.128 -0.461 -4.236 1.00 0.91 C ATOM 549 O HIS A 37 -0.394 0.178 -3.334 1.00 1.64 O ATOM 550 CB HIS A 37 1.504 1.616 -4.872 1.00 0.78 C ATOM 551 CG HIS A 37 2.801 1.976 -5.569 1.00 1.02 C ATOM 552 ND1 HIS A 37 3.095 3.071 -6.412 1.00 1.01 N ATOM 553 CD2 HIS A 37 3.924 1.207 -5.445 1.00 1.40 C ATOM 554 CE1 HIS A 37 4.374 2.901 -6.771 1.00 1.39 C ATOM 555 NE2 HIS A 37 4.902 1.800 -6.206 1.00 1.63 N ATOM 0 H HIS A 37 -1.022 0.580 -6.120 1.00 0.86 H new ATOM 0 HA HIS A 37 1.705 -0.369 -5.672 1.00 0.83 H new ATOM 0 HB2 HIS A 37 0.781 2.415 -5.035 1.00 0.78 H new ATOM 0 HB3 HIS A 37 1.682 1.561 -3.798 1.00 0.78 H new ATOM 0 HD1 HIS A 37 2.469 3.827 -6.688 1.00 1.01 H new ATOM 0 HD2 HIS A 37 4.024 0.305 -4.860 1.00 1.40 H new ATOM 0 HE1 HIS A 37 4.914 3.564 -7.431 1.00 1.39 H new ATOM 563 N LEU A 38 -0.027 -1.790 -4.310 1.00 0.83 N ATOM 564 CA LEU A 38 -0.800 -2.537 -3.305 1.00 0.86 C ATOM 565 C LEU A 38 -0.020 -2.621 -1.997 1.00 0.77 C ATOM 566 O LEU A 38 1.175 -2.879 -2.031 1.00 1.04 O ATOM 567 CB LEU A 38 -1.215 -3.929 -3.829 1.00 1.47 C ATOM 568 CG LEU A 38 -0.233 -5.073 -3.511 1.00 1.00 C ATOM 569 CD1 LEU A 38 -0.486 -5.711 -2.143 1.00 1.97 C ATOM 570 CD2 LEU A 38 -0.389 -6.180 -4.550 1.00 2.23 C ATOM 0 H LEU A 38 0.370 -2.368 -5.051 1.00 0.83 H new ATOM 0 HA LEU A 38 -1.725 -1.996 -3.107 1.00 0.86 H new ATOM 0 HB2 LEU A 38 -2.189 -4.181 -3.409 1.00 1.47 H new ATOM 0 HB3 LEU A 38 -1.340 -3.869 -4.910 1.00 1.47 H new ATOM 0 HG LEU A 38 0.764 -4.633 -3.518 1.00 1.00 H new ATOM 0 HD11 LEU A 38 0.236 -6.510 -1.975 1.00 1.97 H new ATOM 0 HD12 LEU A 38 -0.380 -4.956 -1.364 1.00 1.97 H new ATOM 0 HD13 LEU A 38 -1.495 -6.122 -2.114 1.00 1.97 H new ATOM 0 HD21 LEU A 38 0.305 -6.990 -4.326 1.00 2.23 H new ATOM 0 HD22 LEU A 38 -1.410 -6.560 -4.526 1.00 2.23 H new ATOM 0 HD23 LEU A 38 -0.174 -5.781 -5.541 1.00 2.23 H new ATOM 582 N PHE A 39 -0.702 -2.469 -0.855 1.00 0.69 N ATOM 583 CA PHE A 39 -0.077 -2.573 0.465 1.00 0.82 C ATOM 584 C PHE A 39 -1.065 -3.000 1.567 1.00 1.12 C ATOM 585 O PHE A 39 -1.226 -2.284 2.554 1.00 2.89 O ATOM 586 CB PHE A 39 0.562 -1.222 0.851 1.00 1.00 C ATOM 587 CG PHE A 39 1.731 -0.735 0.011 1.00 1.20 C ATOM 588 CD1 PHE A 39 2.830 -1.577 -0.246 1.00 3.06 C ATOM 589 CD2 PHE A 39 1.724 0.571 -0.512 1.00 1.72 C ATOM 590 CE1 PHE A 39 3.870 -1.147 -1.088 1.00 3.47 C ATOM 591 CE2 PHE A 39 2.792 1.022 -1.308 1.00 1.78 C ATOM 592 CZ PHE A 39 3.858 0.158 -1.612 1.00 2.08 C ATOM 0 H PHE A 39 -1.702 -2.271 -0.822 1.00 0.69 H new ATOM 0 HA PHE A 39 0.683 -3.351 0.391 1.00 0.82 H new ATOM 0 HB2 PHE A 39 -0.217 -0.460 0.818 1.00 1.00 H new ATOM 0 HB3 PHE A 39 0.897 -1.291 1.886 1.00 1.00 H new ATOM 0 HD1 PHE A 39 2.874 -2.557 0.206 1.00 3.06 H new ATOM 0 HD2 PHE A 39 0.895 1.230 -0.301 1.00 1.72 H new ATOM 0 HE1 PHE A 39 4.679 -1.819 -1.333 1.00 3.47 H new ATOM 0 HE2 PHE A 39 2.793 2.034 -1.686 1.00 1.78 H new ATOM 0 HZ PHE A 39 4.665 0.495 -2.246 1.00 2.08 H new ATOM 602 N HIS A 40 -1.677 -4.191 1.480 1.00 1.02 N ATOM 603 CA HIS A 40 -2.598 -4.673 2.527 1.00 0.83 C ATOM 604 C HIS A 40 -3.843 -3.773 2.574 1.00 0.89 C ATOM 605 O HIS A 40 -4.009 -2.902 1.722 1.00 1.82 O ATOM 606 CB HIS A 40 -1.879 -4.658 3.889 1.00 0.89 C ATOM 607 CG HIS A 40 -2.053 -5.802 4.845 1.00 0.83 C ATOM 608 ND1 HIS A 40 -1.193 -6.034 5.921 1.00 0.91 N ATOM 609 CD2 HIS A 40 -3.046 -6.740 4.845 1.00 0.94 C ATOM 610 CE1 HIS A 40 -1.672 -7.130 6.531 1.00 1.11 C ATOM 611 NE2 HIS A 40 -2.793 -7.555 5.924 1.00 1.14 N ATOM 0 H HIS A 40 -1.553 -4.837 0.700 1.00 1.02 H new ATOM 0 HA HIS A 40 -2.909 -5.693 2.300 1.00 0.83 H new ATOM 0 HB2 HIS A 40 -0.812 -4.562 3.690 1.00 0.89 H new ATOM 0 HB3 HIS A 40 -2.190 -3.752 4.409 1.00 0.89 H new ATOM 0 HD1 HIS A 40 -0.374 -5.487 6.187 1.00 0.91 H new ATOM 0 HD2 HIS A 40 -3.862 -6.824 4.142 1.00 0.94 H new ATOM 0 HE1 HIS A 40 -1.220 -7.604 7.390 1.00 1.11 H new ATOM 0 HE2 HIS A 40 -3.362 -8.350 6.215 1.00 1.14 H new ATOM 619 N GLN A 41 -4.728 -3.973 3.554 1.00 0.60 N ATOM 620 CA GLN A 41 -5.872 -3.097 3.771 1.00 0.61 C ATOM 621 C GLN A 41 -5.575 -2.153 4.943 1.00 0.66 C ATOM 622 O GLN A 41 -5.429 -0.949 4.750 1.00 1.12 O ATOM 623 CB GLN A 41 -7.146 -3.934 3.974 1.00 0.83 C ATOM 624 CG GLN A 41 -8.390 -3.124 3.594 1.00 1.04 C ATOM 625 CD GLN A 41 -9.674 -3.888 3.902 1.00 1.56 C ATOM 626 OE1 GLN A 41 -9.980 -4.154 5.055 1.00 2.65 O ATOM 627 NE2 GLN A 41 -10.462 -4.235 2.891 1.00 2.66 N ATOM 0 H GLN A 41 -4.668 -4.747 4.216 1.00 0.60 H new ATOM 0 HA GLN A 41 -6.048 -2.475 2.894 1.00 0.61 H new ATOM 0 HB2 GLN A 41 -7.094 -4.838 3.367 1.00 0.83 H new ATOM 0 HB3 GLN A 41 -7.216 -4.252 5.014 1.00 0.83 H new ATOM 0 HG2 GLN A 41 -8.389 -2.179 4.137 1.00 1.04 H new ATOM 0 HG3 GLN A 41 -8.356 -2.881 2.532 1.00 1.04 H new ATOM 0 HE21 GLN A 41 -10.194 -4.006 1.934 1.00 2.66 H new ATOM 0 HE22 GLN A 41 -11.335 -4.730 3.072 1.00 2.66 H new ATOM 636 N VAL A 42 -5.464 -2.696 6.159 1.00 0.78 N ATOM 637 CA VAL A 42 -5.303 -1.909 7.380 1.00 0.90 C ATOM 638 C VAL A 42 -4.050 -1.036 7.323 1.00 0.81 C ATOM 639 O VAL A 42 -4.082 0.100 7.779 1.00 0.95 O ATOM 640 CB VAL A 42 -5.293 -2.838 8.608 1.00 1.14 C ATOM 641 CG1 VAL A 42 -5.020 -2.072 9.910 1.00 1.18 C ATOM 642 CG2 VAL A 42 -6.645 -3.547 8.746 1.00 1.43 C ATOM 0 H VAL A 42 -5.484 -3.703 6.322 1.00 0.78 H new ATOM 0 HA VAL A 42 -6.153 -1.232 7.469 1.00 0.90 H new ATOM 0 HB VAL A 42 -4.492 -3.560 8.449 1.00 1.14 H new ATOM 0 HG11 VAL A 42 -5.022 -2.768 10.749 1.00 1.18 H new ATOM 0 HG12 VAL A 42 -4.048 -1.583 9.847 1.00 1.18 H new ATOM 0 HG13 VAL A 42 -5.795 -1.321 10.060 1.00 1.18 H new ATOM 0 HG21 VAL A 42 -6.626 -4.201 9.618 1.00 1.43 H new ATOM 0 HG22 VAL A 42 -7.434 -2.805 8.867 1.00 1.43 H new ATOM 0 HG23 VAL A 42 -6.838 -4.140 7.852 1.00 1.43 H new ATOM 652 N CYS A 43 -2.943 -1.552 6.785 1.00 0.76 N ATOM 653 CA CYS A 43 -1.678 -0.845 6.725 1.00 0.81 C ATOM 654 C CYS A 43 -1.861 0.494 6.002 1.00 0.58 C ATOM 655 O CYS A 43 -1.475 1.546 6.520 1.00 0.57 O ATOM 656 CB CYS A 43 -0.716 -1.747 5.955 1.00 1.11 C ATOM 657 SG CYS A 43 -0.029 -3.024 7.066 1.00 1.38 S ATOM 0 H CYS A 43 -2.908 -2.485 6.375 1.00 0.76 H new ATOM 0 HA CYS A 43 -1.293 -0.627 7.721 1.00 0.81 H new ATOM 0 HB2 CYS A 43 -1.236 -2.220 5.122 1.00 1.11 H new ATOM 0 HB3 CYS A 43 0.092 -1.151 5.529 1.00 1.11 H new ATOM 0 HG CYS A 43 1.033 -2.560 7.656 1.00 1.38 H new ATOM 662 N VAL A 44 -2.410 0.447 4.783 1.00 0.50 N ATOM 663 CA VAL A 44 -2.684 1.642 3.995 1.00 0.47 C ATOM 664 C VAL A 44 -3.419 2.650 4.874 1.00 0.52 C ATOM 665 O VAL A 44 -2.986 3.796 4.990 1.00 0.54 O ATOM 666 CB VAL A 44 -3.520 1.290 2.745 1.00 0.59 C ATOM 667 CG1 VAL A 44 -4.210 2.491 2.082 1.00 1.95 C ATOM 668 CG2 VAL A 44 -2.619 0.644 1.698 1.00 1.75 C ATOM 0 H VAL A 44 -2.675 -0.422 4.320 1.00 0.50 H new ATOM 0 HA VAL A 44 -1.746 2.077 3.650 1.00 0.47 H new ATOM 0 HB VAL A 44 -4.302 0.618 3.099 1.00 0.59 H new ATOM 0 HG11 VAL A 44 -4.774 2.152 1.213 1.00 1.95 H new ATOM 0 HG12 VAL A 44 -4.888 2.960 2.795 1.00 1.95 H new ATOM 0 HG13 VAL A 44 -3.458 3.214 1.767 1.00 1.95 H new ATOM 0 HG21 VAL A 44 -3.208 0.395 0.815 1.00 1.75 H new ATOM 0 HG22 VAL A 44 -1.826 1.339 1.421 1.00 1.75 H new ATOM 0 HG23 VAL A 44 -2.178 -0.265 2.108 1.00 1.75 H new ATOM 678 N ASP A 45 -4.508 2.207 5.511 1.00 0.62 N ATOM 679 CA ASP A 45 -5.367 3.028 6.359 1.00 0.76 C ATOM 680 C ASP A 45 -4.782 3.149 7.775 1.00 0.81 C ATOM 681 O ASP A 45 -5.430 2.878 8.783 1.00 0.96 O ATOM 682 CB ASP A 45 -6.769 2.403 6.370 1.00 0.92 C ATOM 683 CG ASP A 45 -7.827 3.340 6.952 1.00 1.47 C ATOM 684 OD1 ASP A 45 -8.966 2.852 7.135 1.00 2.19 O ATOM 685 OD2 ASP A 45 -7.508 4.534 7.144 1.00 2.46 O ATOM 0 H ASP A 45 -4.822 1.239 5.446 1.00 0.62 H new ATOM 0 HA ASP A 45 -5.430 4.042 5.963 1.00 0.76 H new ATOM 0 HB2 ASP A 45 -7.050 2.132 5.352 1.00 0.92 H new ATOM 0 HB3 ASP A 45 -6.747 1.481 6.951 1.00 0.92 H new ATOM 690 N GLN A 46 -3.510 3.542 7.844 1.00 0.81 N ATOM 691 CA GLN A 46 -2.766 3.767 9.068 1.00 0.90 C ATOM 692 C GLN A 46 -1.632 4.737 8.738 1.00 0.87 C ATOM 693 O GLN A 46 -1.508 5.801 9.340 1.00 1.01 O ATOM 694 CB GLN A 46 -2.210 2.437 9.605 1.00 0.95 C ATOM 695 CG GLN A 46 -2.039 2.458 11.130 1.00 1.16 C ATOM 696 CD GLN A 46 -3.244 1.868 11.860 1.00 2.73 C ATOM 697 OE1 GLN A 46 -3.866 2.518 12.690 1.00 4.38 O ATOM 698 NE2 GLN A 46 -3.562 0.605 11.599 1.00 3.35 N ATOM 0 H GLN A 46 -2.952 3.718 7.008 1.00 0.81 H new ATOM 0 HA GLN A 46 -3.409 4.186 9.842 1.00 0.90 H new ATOM 0 HB2 GLN A 46 -2.882 1.625 9.327 1.00 0.95 H new ATOM 0 HB3 GLN A 46 -1.248 2.230 9.135 1.00 0.95 H new ATOM 0 HG2 GLN A 46 -1.144 1.898 11.400 1.00 1.16 H new ATOM 0 HG3 GLN A 46 -1.884 3.485 11.461 1.00 1.16 H new ATOM 0 HE21 GLN A 46 -3.032 0.079 10.904 1.00 3.35 H new ATOM 0 HE22 GLN A 46 -4.336 0.161 12.094 1.00 3.35 H new ATOM 707 N ARG A 47 -0.796 4.387 7.755 1.00 0.77 N ATOM 708 CA ARG A 47 0.279 5.279 7.335 1.00 0.78 C ATOM 709 C ARG A 47 -0.271 6.427 6.498 1.00 0.76 C ATOM 710 O ARG A 47 0.149 7.567 6.681 1.00 0.91 O ATOM 711 CB ARG A 47 1.357 4.496 6.592 1.00 0.79 C ATOM 712 CG ARG A 47 2.589 5.347 6.260 1.00 0.93 C ATOM 713 CD ARG A 47 3.627 4.511 5.499 1.00 1.10 C ATOM 714 NE ARG A 47 5.004 4.907 5.832 1.00 1.56 N ATOM 715 CZ ARG A 47 5.698 4.472 6.894 1.00 2.78 C ATOM 716 NH1 ARG A 47 6.951 4.889 7.089 1.00 3.21 N ATOM 717 NH2 ARG A 47 5.145 3.625 7.764 1.00 4.03 N ATOM 0 H ARG A 47 -0.844 3.505 7.245 1.00 0.77 H new ATOM 0 HA ARG A 47 0.741 5.718 8.219 1.00 0.78 H new ATOM 0 HB2 ARG A 47 1.663 3.643 7.198 1.00 0.79 H new ATOM 0 HB3 ARG A 47 0.938 4.096 5.669 1.00 0.79 H new ATOM 0 HG2 ARG A 47 2.294 6.207 5.659 1.00 0.93 H new ATOM 0 HG3 ARG A 47 3.029 5.736 7.178 1.00 0.93 H new ATOM 0 HD2 ARG A 47 3.486 3.456 5.734 1.00 1.10 H new ATOM 0 HD3 ARG A 47 3.467 4.623 4.427 1.00 1.10 H new ATOM 0 HE ARG A 47 5.468 5.565 5.205 1.00 1.56 H new ATOM 0 HH11 ARG A 47 7.381 5.539 6.430 1.00 3.21 H new ATOM 0 HH12 ARG A 47 7.479 4.558 7.897 1.00 3.21 H new ATOM 0 HH21 ARG A 47 4.187 3.303 7.624 1.00 4.03 H new ATOM 0 HH22 ARG A 47 5.680 3.299 8.569 1.00 4.03 H new ATOM 731 N LEU A 48 -1.200 6.159 5.578 1.00 0.66 N ATOM 732 CA LEU A 48 -1.737 7.186 4.697 1.00 0.71 C ATOM 733 C LEU A 48 -2.924 7.872 5.377 1.00 0.83 C ATOM 734 O LEU A 48 -3.956 8.114 4.761 1.00 1.38 O ATOM 735 CB LEU A 48 -2.125 6.595 3.326 1.00 0.68 C ATOM 736 CG LEU A 48 -0.959 6.074 2.463 1.00 0.67 C ATOM 737 CD1 LEU A 48 0.286 6.963 2.548 1.00 1.04 C ATOM 738 CD2 LEU A 48 -0.568 4.631 2.795 1.00 0.69 C ATOM 0 H LEU A 48 -1.595 5.231 5.427 1.00 0.66 H new ATOM 0 HA LEU A 48 -0.967 7.935 4.509 1.00 0.71 H new ATOM 0 HB2 LEU A 48 -2.824 5.775 3.490 1.00 0.68 H new ATOM 0 HB3 LEU A 48 -2.657 7.360 2.760 1.00 0.68 H new ATOM 0 HG LEU A 48 -1.341 6.103 1.443 1.00 0.67 H new ATOM 0 HD11 LEU A 48 1.074 6.547 1.920 1.00 1.04 H new ATOM 0 HD12 LEU A 48 0.040 7.967 2.203 1.00 1.04 H new ATOM 0 HD13 LEU A 48 0.631 7.008 3.581 1.00 1.04 H new ATOM 0 HD21 LEU A 48 0.258 4.321 2.155 1.00 0.69 H new ATOM 0 HD22 LEU A 48 -0.261 4.568 3.839 1.00 0.69 H new ATOM 0 HD23 LEU A 48 -1.422 3.975 2.628 1.00 0.69 H new ATOM 750 N ILE A 49 -2.768 8.212 6.658 1.00 1.09 N ATOM 751 CA ILE A 49 -3.741 8.996 7.399 1.00 1.18 C ATOM 752 C ILE A 49 -3.365 10.461 7.196 1.00 1.15 C ATOM 753 O ILE A 49 -4.106 11.235 6.597 1.00 1.47 O ATOM 754 CB ILE A 49 -3.727 8.562 8.880 1.00 1.50 C ATOM 755 CG1 ILE A 49 -4.257 7.123 9.037 1.00 1.20 C ATOM 756 CG2 ILE A 49 -4.514 9.522 9.781 1.00 2.68 C ATOM 757 CD1 ILE A 49 -5.772 6.971 8.876 1.00 2.43 C ATOM 0 H ILE A 49 -1.953 7.945 7.210 1.00 1.09 H new ATOM 0 HA ILE A 49 -4.762 8.842 7.050 1.00 1.18 H new ATOM 0 HB ILE A 49 -2.687 8.594 9.205 1.00 1.50 H new ATOM 0 HG12 ILE A 49 -3.763 6.488 8.302 1.00 1.20 H new ATOM 0 HG13 ILE A 49 -3.972 6.752 10.022 1.00 1.20 H new ATOM 0 HG21 ILE A 49 -4.472 9.170 10.812 1.00 2.68 H new ATOM 0 HG22 ILE A 49 -4.077 10.519 9.720 1.00 2.68 H new ATOM 0 HG23 ILE A 49 -5.553 9.560 9.453 1.00 2.68 H new ATOM 0 HD11 ILE A 49 -6.048 5.924 9.003 1.00 2.43 H new ATOM 0 HD12 ILE A 49 -6.280 7.575 9.628 1.00 2.43 H new ATOM 0 HD13 ILE A 49 -6.068 7.306 7.882 1.00 2.43 H new ATOM 769 N THR A 50 -2.171 10.852 7.647 1.00 1.98 N ATOM 770 CA THR A 50 -1.703 12.225 7.512 1.00 2.29 C ATOM 771 C THR A 50 -1.056 12.471 6.142 1.00 2.05 C ATOM 772 O THR A 50 -0.372 13.477 5.964 1.00 2.63 O ATOM 773 CB THR A 50 -0.759 12.551 8.687 1.00 2.78 C ATOM 774 OG1 THR A 50 -0.443 13.926 8.716 1.00 3.87 O ATOM 775 CG2 THR A 50 0.543 11.742 8.673 1.00 3.96 C ATOM 0 H THR A 50 -1.510 10.229 8.111 1.00 1.98 H new ATOM 0 HA THR A 50 -2.553 12.906 7.557 1.00 2.29 H new ATOM 0 HB THR A 50 -1.310 12.270 9.584 1.00 2.78 H new ATOM 0 HG1 THR A 50 -0.324 14.254 7.800 1.00 3.87 H new ATOM 0 HG21 THR A 50 1.156 12.025 9.529 1.00 3.96 H new ATOM 0 HG22 THR A 50 0.311 10.678 8.728 1.00 3.96 H new ATOM 0 HG23 THR A 50 1.089 11.947 7.752 1.00 3.96 H new ATOM 783 N ASN A 51 -1.224 11.575 5.164 1.00 1.41 N ATOM 784 CA ASN A 51 -0.603 11.734 3.858 1.00 1.26 C ATOM 785 C ASN A 51 -1.392 10.917 2.841 1.00 1.24 C ATOM 786 O ASN A 51 -1.904 9.864 3.203 1.00 1.64 O ATOM 787 CB ASN A 51 0.845 11.235 3.923 1.00 1.35 C ATOM 788 CG ASN A 51 1.694 11.884 2.845 1.00 1.40 C ATOM 789 OD1 ASN A 51 1.179 12.530 1.938 1.00 1.41 O ATOM 790 ND2 ASN A 51 3.009 11.747 2.945 1.00 2.04 N ATOM 0 H ASN A 51 -1.789 10.731 5.259 1.00 1.41 H new ATOM 0 HA ASN A 51 -0.603 12.783 3.563 1.00 1.26 H new ATOM 0 HB2 ASN A 51 1.266 11.456 4.904 1.00 1.35 H new ATOM 0 HB3 ASN A 51 0.866 10.152 3.804 1.00 1.35 H new ATOM 0 HD21 ASN A 51 3.621 12.185 2.257 1.00 2.04 H new ATOM 0 HD22 ASN A 51 3.408 11.204 3.710 1.00 2.04 H new ATOM 797 N LYS A 52 -1.512 11.372 1.591 1.00 0.97 N ATOM 798 CA LYS A 52 -2.331 10.685 0.591 1.00 1.02 C ATOM 799 C LYS A 52 -1.869 11.064 -0.812 1.00 0.80 C ATOM 800 O LYS A 52 -2.656 11.550 -1.616 1.00 1.04 O ATOM 801 CB LYS A 52 -3.827 11.006 0.793 1.00 1.34 C ATOM 802 CG LYS A 52 -4.120 12.509 0.931 1.00 1.78 C ATOM 803 CD LYS A 52 -4.463 12.864 2.382 1.00 2.44 C ATOM 804 CE LYS A 52 -4.146 14.334 2.677 1.00 3.53 C ATOM 805 NZ LYS A 52 -4.901 15.253 1.796 1.00 4.07 N ATOM 0 H LYS A 52 -1.051 12.215 1.248 1.00 0.97 H new ATOM 0 HA LYS A 52 -2.207 9.609 0.714 1.00 1.02 H new ATOM 0 HB2 LYS A 52 -4.392 10.610 -0.051 1.00 1.34 H new ATOM 0 HB3 LYS A 52 -4.183 10.491 1.685 1.00 1.34 H new ATOM 0 HG2 LYS A 52 -3.253 13.085 0.606 1.00 1.78 H new ATOM 0 HG3 LYS A 52 -4.949 12.784 0.279 1.00 1.78 H new ATOM 0 HD2 LYS A 52 -5.520 12.672 2.567 1.00 2.44 H new ATOM 0 HD3 LYS A 52 -3.899 12.223 3.060 1.00 2.44 H new ATOM 0 HE2 LYS A 52 -4.383 14.554 3.718 1.00 3.53 H new ATOM 0 HE3 LYS A 52 -3.077 14.507 2.550 1.00 3.53 H new ATOM 0 HZ1 LYS A 52 -4.776 16.231 2.126 1.00 4.07 H new ATOM 0 HZ2 LYS A 52 -4.547 15.169 0.822 1.00 4.07 H new ATOM 0 HZ3 LYS A 52 -5.911 15.006 1.820 1.00 4.07 H new ATOM 819 N LYS A 53 -0.597 10.829 -1.133 1.00 0.63 N ATOM 820 CA LYS A 53 -0.041 11.139 -2.448 1.00 0.59 C ATOM 821 C LYS A 53 1.101 10.163 -2.727 1.00 0.70 C ATOM 822 O LYS A 53 1.831 9.822 -1.798 1.00 1.02 O ATOM 823 CB LYS A 53 0.418 12.602 -2.512 1.00 0.76 C ATOM 824 CG LYS A 53 1.448 12.926 -1.428 1.00 1.46 C ATOM 825 CD LYS A 53 1.856 14.397 -1.462 1.00 1.84 C ATOM 826 CE LYS A 53 2.885 14.611 -0.351 1.00 3.06 C ATOM 827 NZ LYS A 53 3.662 15.852 -0.551 1.00 3.72 N ATOM 0 H LYS A 53 0.077 10.418 -0.487 1.00 0.63 H new ATOM 0 HA LYS A 53 -0.802 11.022 -3.220 1.00 0.59 H new ATOM 0 HB2 LYS A 53 0.848 12.805 -3.493 1.00 0.76 H new ATOM 0 HB3 LYS A 53 -0.445 13.258 -2.400 1.00 0.76 H new ATOM 0 HG2 LYS A 53 1.034 12.685 -0.449 1.00 1.46 H new ATOM 0 HG3 LYS A 53 2.330 12.300 -1.564 1.00 1.46 H new ATOM 0 HD2 LYS A 53 2.279 14.656 -2.433 1.00 1.84 H new ATOM 0 HD3 LYS A 53 0.989 15.040 -1.311 1.00 1.84 H new ATOM 0 HE2 LYS A 53 2.376 14.653 0.612 1.00 3.06 H new ATOM 0 HE3 LYS A 53 3.564 13.759 -0.316 1.00 3.06 H new ATOM 0 HZ1 LYS A 53 4.348 15.960 0.223 1.00 3.72 H new ATOM 0 HZ2 LYS A 53 4.168 15.802 -1.458 1.00 3.72 H new ATOM 0 HZ3 LYS A 53 3.017 16.668 -0.559 1.00 3.72 H new ATOM 841 N CYS A 54 1.252 9.696 -3.969 1.00 0.68 N ATOM 842 CA CYS A 54 2.400 8.869 -4.348 1.00 0.84 C ATOM 843 C CYS A 54 3.587 9.836 -4.531 1.00 1.10 C ATOM 844 O CYS A 54 3.399 10.899 -5.125 1.00 1.25 O ATOM 845 CB CYS A 54 2.107 8.147 -5.684 1.00 0.86 C ATOM 846 SG CYS A 54 2.139 6.313 -5.552 1.00 0.94 S ATOM 0 H CYS A 54 0.595 9.876 -4.728 1.00 0.68 H new ATOM 0 HA CYS A 54 2.612 8.112 -3.593 1.00 0.84 H new ATOM 0 HB2 CYS A 54 1.129 8.460 -6.049 1.00 0.86 H new ATOM 0 HB3 CYS A 54 2.840 8.462 -6.426 1.00 0.86 H new ATOM 851 N PRO A 55 4.811 9.490 -4.099 1.00 1.43 N ATOM 852 CA PRO A 55 5.959 10.393 -4.125 1.00 1.77 C ATOM 853 C PRO A 55 6.470 10.672 -5.536 1.00 2.14 C ATOM 854 O PRO A 55 7.151 11.671 -5.746 1.00 3.12 O ATOM 855 CB PRO A 55 7.032 9.708 -3.272 1.00 2.20 C ATOM 856 CG PRO A 55 6.711 8.225 -3.447 1.00 2.30 C ATOM 857 CD PRO A 55 5.184 8.215 -3.509 1.00 1.75 C ATOM 0 HA PRO A 55 5.682 11.373 -3.736 1.00 1.77 H new ATOM 0 HB2 PRO A 55 8.037 9.947 -3.618 1.00 2.20 H new ATOM 0 HB3 PRO A 55 6.974 10.014 -2.227 1.00 2.20 H new ATOM 0 HG2 PRO A 55 7.156 7.819 -4.356 1.00 2.30 H new ATOM 0 HG3 PRO A 55 7.086 7.629 -2.615 1.00 2.30 H new ATOM 0 HD2 PRO A 55 4.821 7.382 -4.112 1.00 1.75 H new ATOM 0 HD3 PRO A 55 4.752 8.101 -2.515 1.00 1.75 H new ATOM 865 N ILE A 56 6.153 9.800 -6.496 1.00 1.94 N ATOM 866 CA ILE A 56 6.544 9.971 -7.890 1.00 2.32 C ATOM 867 C ILE A 56 5.319 9.941 -8.792 1.00 2.25 C ATOM 868 O ILE A 56 5.217 10.772 -9.689 1.00 3.25 O ATOM 869 CB ILE A 56 7.625 8.962 -8.319 1.00 2.76 C ATOM 870 CG1 ILE A 56 7.241 7.487 -8.075 1.00 3.02 C ATOM 871 CG2 ILE A 56 8.932 9.291 -7.588 1.00 3.47 C ATOM 872 CD1 ILE A 56 6.705 6.805 -9.338 1.00 4.72 C ATOM 0 H ILE A 56 5.614 8.951 -6.323 1.00 1.94 H new ATOM 0 HA ILE A 56 7.004 10.953 -7.995 1.00 2.32 H new ATOM 0 HB ILE A 56 7.741 9.063 -9.398 1.00 2.76 H new ATOM 0 HG12 ILE A 56 8.114 6.942 -7.714 1.00 3.02 H new ATOM 0 HG13 ILE A 56 6.486 7.436 -7.290 1.00 3.02 H new ATOM 0 HG21 ILE A 56 9.704 8.581 -7.886 1.00 3.47 H new ATOM 0 HG22 ILE A 56 9.249 10.301 -7.846 1.00 3.47 H new ATOM 0 HG23 ILE A 56 8.774 9.225 -6.512 1.00 3.47 H new ATOM 0 HD11 ILE A 56 6.450 5.770 -9.112 1.00 4.72 H new ATOM 0 HD12 ILE A 56 5.816 7.330 -9.686 1.00 4.72 H new ATOM 0 HD13 ILE A 56 7.468 6.829 -10.116 1.00 4.72 H new ATOM 884 N CYS A 57 4.362 9.036 -8.539 1.00 1.48 N ATOM 885 CA CYS A 57 3.131 8.998 -9.316 1.00 1.45 C ATOM 886 C CYS A 57 2.407 10.357 -9.180 1.00 1.57 C ATOM 887 O CYS A 57 1.674 10.753 -10.079 1.00 2.56 O ATOM 888 CB CYS A 57 2.213 7.828 -8.877 1.00 1.26 C ATOM 889 SG CYS A 57 3.056 6.386 -8.094 1.00 0.99 S ATOM 0 H CYS A 57 4.423 8.329 -7.806 1.00 1.48 H new ATOM 0 HA CYS A 57 3.380 8.824 -10.363 1.00 1.45 H new ATOM 0 HB2 CYS A 57 1.474 8.216 -8.176 1.00 1.26 H new ATOM 0 HB3 CYS A 57 1.667 7.473 -9.751 1.00 1.26 H new ATOM 0 HG CYS A 57 2.655 6.264 -6.864 1.00 0.99 H new ATOM 894 N ARG A 58 2.608 11.068 -8.056 1.00 1.05 N ATOM 895 CA ARG A 58 2.102 12.417 -7.778 1.00 1.08 C ATOM 896 C ARG A 58 0.592 12.528 -7.991 1.00 1.09 C ATOM 897 O ARG A 58 0.075 13.595 -8.310 1.00 1.57 O ATOM 898 CB ARG A 58 2.905 13.454 -8.583 1.00 1.29 C ATOM 899 CG ARG A 58 3.149 14.734 -7.772 1.00 1.58 C ATOM 900 CD ARG A 58 3.978 15.725 -8.597 1.00 1.88 C ATOM 901 NE ARG A 58 4.547 16.796 -7.761 1.00 2.39 N ATOM 902 CZ ARG A 58 5.503 17.647 -8.157 1.00 3.12 C ATOM 903 NH1 ARG A 58 6.027 18.521 -7.295 1.00 3.73 N ATOM 904 NH2 ARG A 58 5.942 17.622 -9.416 1.00 3.59 N ATOM 0 H ARG A 58 3.156 10.695 -7.280 1.00 1.05 H new ATOM 0 HA ARG A 58 2.252 12.632 -6.720 1.00 1.08 H new ATOM 0 HB2 ARG A 58 3.861 13.023 -8.880 1.00 1.29 H new ATOM 0 HB3 ARG A 58 2.368 13.700 -9.499 1.00 1.29 H new ATOM 0 HG2 ARG A 58 2.197 15.186 -7.494 1.00 1.58 H new ATOM 0 HG3 ARG A 58 3.670 14.494 -6.845 1.00 1.58 H new ATOM 0 HD2 ARG A 58 4.784 15.192 -9.102 1.00 1.88 H new ATOM 0 HD3 ARG A 58 3.351 16.165 -9.373 1.00 1.88 H new ATOM 0 HE ARG A 58 4.187 16.897 -6.812 1.00 2.39 H new ATOM 0 HH11 ARG A 58 5.700 18.543 -6.329 1.00 3.73 H new ATOM 0 HH12 ARG A 58 6.755 19.166 -7.602 1.00 3.73 H new ATOM 0 HH21 ARG A 58 5.550 16.954 -10.080 1.00 3.59 H new ATOM 0 HH22 ARG A 58 6.670 18.271 -9.715 1.00 3.59 H new ATOM 918 N VAL A 59 -0.108 11.423 -7.752 1.00 0.88 N ATOM 919 CA VAL A 59 -1.550 11.304 -7.792 1.00 0.87 C ATOM 920 C VAL A 59 -2.011 11.260 -6.341 1.00 0.74 C ATOM 921 O VAL A 59 -1.306 10.704 -5.493 1.00 0.67 O ATOM 922 CB VAL A 59 -1.895 10.021 -8.574 1.00 0.88 C ATOM 923 CG1 VAL A 59 -3.291 9.459 -8.289 1.00 1.06 C ATOM 924 CG2 VAL A 59 -1.793 10.303 -10.077 1.00 1.21 C ATOM 0 H VAL A 59 0.347 10.542 -7.513 1.00 0.88 H new ATOM 0 HA VAL A 59 -2.049 12.132 -8.295 1.00 0.87 H new ATOM 0 HB VAL A 59 -1.177 9.271 -8.242 1.00 0.88 H new ATOM 0 HG11 VAL A 59 -3.448 8.558 -8.881 1.00 1.06 H new ATOM 0 HG12 VAL A 59 -3.376 9.217 -7.230 1.00 1.06 H new ATOM 0 HG13 VAL A 59 -4.043 10.202 -8.553 1.00 1.06 H new ATOM 0 HG21 VAL A 59 -2.036 9.398 -10.634 1.00 1.21 H new ATOM 0 HG22 VAL A 59 -2.492 11.094 -10.347 1.00 1.21 H new ATOM 0 HG23 VAL A 59 -0.778 10.617 -10.320 1.00 1.21 H new ATOM 934 N ASP A 60 -3.177 11.843 -6.062 1.00 0.78 N ATOM 935 CA ASP A 60 -3.800 11.745 -4.750 1.00 0.73 C ATOM 936 C ASP A 60 -4.283 10.308 -4.583 1.00 0.70 C ATOM 937 O ASP A 60 -5.082 9.807 -5.373 1.00 0.83 O ATOM 938 CB ASP A 60 -4.968 12.734 -4.599 1.00 0.96 C ATOM 939 CG ASP A 60 -4.513 14.112 -4.110 1.00 1.47 C ATOM 940 OD1 ASP A 60 -3.311 14.423 -4.270 1.00 2.15 O ATOM 941 OD2 ASP A 60 -5.374 14.842 -3.569 1.00 2.79 O ATOM 0 H ASP A 60 -3.710 12.392 -6.737 1.00 0.78 H new ATOM 0 HA ASP A 60 -3.077 12.004 -3.976 1.00 0.73 H new ATOM 0 HB2 ASP A 60 -5.474 12.842 -5.558 1.00 0.96 H new ATOM 0 HB3 ASP A 60 -5.696 12.326 -3.898 1.00 0.96 H new ATOM 946 N ILE A 61 -3.756 9.627 -3.573 1.00 0.71 N ATOM 947 CA ILE A 61 -4.033 8.235 -3.278 1.00 0.81 C ATOM 948 C ILE A 61 -5.425 8.109 -2.686 1.00 1.01 C ATOM 949 O ILE A 61 -6.121 7.124 -2.926 1.00 1.06 O ATOM 950 CB ILE A 61 -2.963 7.755 -2.290 1.00 0.88 C ATOM 951 CG1 ILE A 61 -1.557 7.954 -2.855 1.00 0.88 C ATOM 952 CG2 ILE A 61 -3.112 6.299 -1.883 1.00 1.00 C ATOM 953 CD1 ILE A 61 -1.456 7.588 -4.327 1.00 0.80 C ATOM 0 H ILE A 61 -3.100 10.049 -2.915 1.00 0.71 H new ATOM 0 HA ILE A 61 -4.002 7.623 -4.179 1.00 0.81 H new ATOM 0 HB ILE A 61 -3.111 8.369 -1.401 1.00 0.88 H new ATOM 0 HG12 ILE A 61 -1.261 8.995 -2.723 1.00 0.88 H new ATOM 0 HG13 ILE A 61 -0.852 7.348 -2.285 1.00 0.88 H new ATOM 0 HG21 ILE A 61 -2.319 6.034 -1.183 1.00 1.00 H new ATOM 0 HG22 ILE A 61 -4.081 6.152 -1.406 1.00 1.00 H new ATOM 0 HG23 ILE A 61 -3.043 5.665 -2.767 1.00 1.00 H new ATOM 0 HD11 ILE A 61 -0.435 7.750 -4.673 1.00 0.80 H new ATOM 0 HD12 ILE A 61 -1.723 6.540 -4.460 1.00 0.80 H new ATOM 0 HD13 ILE A 61 -2.138 8.212 -4.905 1.00 0.80 H new ATOM 965 N GLU A 62 -5.805 9.096 -1.882 1.00 1.20 N ATOM 966 CA GLU A 62 -7.069 9.121 -1.188 1.00 1.52 C ATOM 967 C GLU A 62 -7.543 10.565 -1.163 1.00 2.22 C ATOM 968 O GLU A 62 -6.734 11.486 -1.273 1.00 3.27 O ATOM 969 CB GLU A 62 -6.900 8.547 0.223 1.00 3.10 C ATOM 970 CG GLU A 62 -8.275 8.159 0.778 1.00 3.57 C ATOM 971 CD GLU A 62 -8.172 7.175 1.939 1.00 5.37 C ATOM 972 OE1 GLU A 62 -8.485 7.605 3.070 1.00 5.90 O ATOM 973 OE2 GLU A 62 -7.819 6.006 1.661 1.00 6.68 O ATOM 0 H GLU A 62 -5.224 9.914 -1.697 1.00 1.20 H new ATOM 0 HA GLU A 62 -7.814 8.505 -1.691 1.00 1.52 H new ATOM 0 HB2 GLU A 62 -6.246 7.676 0.198 1.00 3.10 H new ATOM 0 HB3 GLU A 62 -6.427 9.283 0.873 1.00 3.10 H new ATOM 0 HG2 GLU A 62 -8.797 9.056 1.110 1.00 3.57 H new ATOM 0 HG3 GLU A 62 -8.875 7.717 -0.018 1.00 3.57 H new