USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 410 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 40 HIS : no HE2:sc= -3.34 K(o=-54,f=-55) USER MOD Set 1.2: A 43 CYS SG : rot 167:sc= -50.9! USER MOD Set 2.1: A 35 CYS SG : rot 126:sc= -4.11! USER MOD Set 2.2: A 37 HIS : no HE2:sc= 0.0106 K(o=-55,f=-58) USER MOD Set 2.3: A 54 CYS SG : rot -122:sc= -24.1! USER MOD Set 2.4: A 57 CYS SG : rot 19:sc= -26.5! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.742) USER MOD Single : A 18 THR OG1 : rot 180:sc=-0.000433 USER MOD Single : A 22 SER OG : rot -74:sc= 0.667 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.0125 X(o=-0.012,f=0) USER MOD Single : A 46 GLN : amide:sc= -0.0291 X(o=-0.029,f=-0.029) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.375 K(o=-0.37,f=-3.7!) USER MOD Single : A 52 LYS NZ :NH3+ -135:sc= 1.26 (180deg=-0.671) USER MOD Single : A 53 LYS NZ :NH3+ 144:sc= 0.639 (180deg=-0.632) USER MOD ----------------------------------------------------------------- ATOM 159 N ASP A 12 9.112 -10.213 -6.205 1.00 1.39 N ATOM 160 CA ASP A 12 9.472 -8.804 -6.291 1.00 1.48 C ATOM 161 C ASP A 12 8.196 -7.979 -6.217 1.00 1.36 C ATOM 162 O ASP A 12 7.270 -8.246 -6.969 1.00 1.67 O ATOM 163 CB ASP A 12 10.263 -8.488 -7.561 1.00 1.83 C ATOM 164 CG ASP A 12 10.838 -7.075 -7.453 1.00 2.20 C ATOM 165 OD1 ASP A 12 11.359 -6.580 -8.477 1.00 2.81 O ATOM 166 OD2 ASP A 12 10.767 -6.523 -6.328 1.00 3.06 O ATOM 0 HA ASP A 12 10.128 -8.552 -5.457 1.00 1.48 H new ATOM 0 HB2 ASP A 12 11.067 -9.212 -7.693 1.00 1.83 H new ATOM 0 HB3 ASP A 12 9.617 -8.565 -8.436 1.00 1.83 H new ATOM 171 N THR A 13 8.119 -7.058 -5.250 1.00 1.29 N ATOM 172 CA THR A 13 6.938 -6.266 -4.886 1.00 1.25 C ATOM 173 C THR A 13 5.597 -6.988 -5.130 1.00 1.20 C ATOM 174 O THR A 13 4.617 -6.370 -5.532 1.00 1.31 O ATOM 175 CB THR A 13 7.090 -4.900 -5.580 1.00 1.39 C ATOM 176 OG1 THR A 13 8.283 -4.330 -5.076 1.00 2.09 O ATOM 177 CG2 THR A 13 5.984 -3.868 -5.323 1.00 1.83 C ATOM 0 H THR A 13 8.925 -6.832 -4.667 1.00 1.29 H new ATOM 0 HA THR A 13 6.895 -6.114 -3.807 1.00 1.25 H new ATOM 0 HB THR A 13 7.064 -5.107 -6.650 1.00 1.39 H new ATOM 0 HG1 THR A 13 8.427 -3.454 -5.491 1.00 2.09 H new ATOM 0 HG21 THR A 13 6.209 -2.951 -5.867 1.00 1.83 H new ATOM 0 HG22 THR A 13 5.028 -4.267 -5.663 1.00 1.83 H new ATOM 0 HG23 THR A 13 5.928 -3.652 -4.256 1.00 1.83 H new ATOM 185 N GLU A 14 5.528 -8.288 -4.823 1.00 1.13 N ATOM 186 CA GLU A 14 4.359 -9.101 -5.135 1.00 1.10 C ATOM 187 C GLU A 14 3.333 -8.942 -4.008 1.00 1.01 C ATOM 188 O GLU A 14 2.312 -8.281 -4.180 1.00 1.12 O ATOM 189 CB GLU A 14 4.799 -10.559 -5.370 1.00 1.16 C ATOM 190 CG GLU A 14 4.042 -11.191 -6.545 1.00 1.22 C ATOM 191 CD GLU A 14 4.552 -10.662 -7.888 1.00 1.74 C ATOM 192 OE1 GLU A 14 5.645 -11.114 -8.301 1.00 2.72 O ATOM 193 OE2 GLU A 14 3.846 -9.818 -8.485 1.00 2.82 O ATOM 0 H GLU A 14 6.277 -8.798 -4.355 1.00 1.13 H new ATOM 0 HA GLU A 14 3.876 -8.772 -6.055 1.00 1.10 H new ATOM 0 HB2 GLU A 14 5.871 -10.590 -5.567 1.00 1.16 H new ATOM 0 HB3 GLU A 14 4.624 -11.143 -4.467 1.00 1.16 H new ATOM 0 HG2 GLU A 14 4.156 -12.275 -6.512 1.00 1.22 H new ATOM 0 HG3 GLU A 14 2.977 -10.979 -6.450 1.00 1.22 H new ATOM 200 N GLU A 15 3.625 -9.467 -2.812 1.00 0.97 N ATOM 201 CA GLU A 15 2.729 -9.352 -1.668 1.00 0.92 C ATOM 202 C GLU A 15 3.567 -9.053 -0.422 1.00 0.89 C ATOM 203 O GLU A 15 3.625 -9.837 0.524 1.00 0.94 O ATOM 204 CB GLU A 15 1.868 -10.619 -1.510 1.00 1.00 C ATOM 205 CG GLU A 15 0.686 -10.706 -2.490 1.00 1.60 C ATOM 206 CD GLU A 15 1.041 -11.219 -3.887 1.00 2.51 C ATOM 207 OE1 GLU A 15 0.180 -11.055 -4.780 1.00 3.24 O ATOM 208 OE2 GLU A 15 2.145 -11.788 -4.034 1.00 3.51 O ATOM 0 H GLU A 15 4.485 -9.979 -2.616 1.00 0.97 H new ATOM 0 HA GLU A 15 2.028 -8.531 -1.821 1.00 0.92 H new ATOM 0 HB2 GLU A 15 2.503 -11.495 -1.645 1.00 1.00 H new ATOM 0 HB3 GLU A 15 1.484 -10.658 -0.491 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -0.074 -11.359 -2.062 1.00 1.60 H new ATOM 0 HG3 GLU A 15 0.239 -9.716 -2.585 1.00 1.60 H new ATOM 215 N LYS A 16 4.228 -7.891 -0.411 1.00 0.85 N ATOM 216 CA LYS A 16 5.131 -7.483 0.662 1.00 0.82 C ATOM 217 C LYS A 16 4.681 -6.106 1.149 1.00 0.75 C ATOM 218 O LYS A 16 4.702 -5.140 0.390 1.00 0.76 O ATOM 219 CB LYS A 16 6.584 -7.476 0.152 1.00 0.85 C ATOM 220 CG LYS A 16 6.969 -8.834 -0.457 1.00 0.94 C ATOM 221 CD LYS A 16 8.446 -9.007 -0.831 1.00 0.96 C ATOM 222 CE LYS A 16 8.785 -8.425 -2.207 1.00 1.03 C ATOM 223 NZ LYS A 16 10.107 -8.906 -2.674 1.00 1.26 N ATOM 0 H LYS A 16 4.148 -7.201 -1.158 1.00 0.85 H new ATOM 0 HA LYS A 16 5.097 -8.183 1.497 1.00 0.82 H new ATOM 0 HB2 LYS A 16 6.705 -6.692 -0.596 1.00 0.85 H new ATOM 0 HB3 LYS A 16 7.259 -7.239 0.974 1.00 0.85 H new ATOM 0 HG2 LYS A 16 6.700 -9.617 0.252 1.00 0.94 H new ATOM 0 HG3 LYS A 16 6.367 -8.993 -1.352 1.00 0.94 H new ATOM 0 HD2 LYS A 16 9.066 -8.524 -0.075 1.00 0.96 H new ATOM 0 HD3 LYS A 16 8.697 -10.068 -0.819 1.00 0.96 H new ATOM 0 HE2 LYS A 16 8.016 -8.708 -2.926 1.00 1.03 H new ATOM 0 HE3 LYS A 16 8.787 -7.336 -2.155 1.00 1.03 H new ATOM 0 HZ1 LYS A 16 10.507 -8.223 -3.349 1.00 1.26 H new ATOM 0 HZ2 LYS A 16 10.748 -9.005 -1.861 1.00 1.26 H new ATOM 0 HZ3 LYS A 16 9.996 -9.829 -3.141 1.00 1.26 H new ATOM 237 N CYS A 17 4.233 -6.035 2.400 1.00 0.72 N ATOM 238 CA CYS A 17 3.745 -4.842 3.070 1.00 0.66 C ATOM 239 C CYS A 17 4.952 -3.967 3.417 1.00 0.65 C ATOM 240 O CYS A 17 5.686 -4.245 4.366 1.00 0.71 O ATOM 241 CB CYS A 17 3.034 -5.301 4.358 1.00 0.67 C ATOM 242 SG CYS A 17 1.693 -4.199 4.855 1.00 0.82 S ATOM 0 H CYS A 17 4.201 -6.857 3.003 1.00 0.72 H new ATOM 0 HA CYS A 17 3.056 -4.273 2.445 1.00 0.66 H new ATOM 0 HB2 CYS A 17 2.636 -6.305 4.209 1.00 0.67 H new ATOM 0 HB3 CYS A 17 3.763 -5.364 5.166 1.00 0.67 H new ATOM 247 N THR A 18 5.152 -2.867 2.689 1.00 0.65 N ATOM 248 CA THR A 18 6.278 -1.978 2.941 1.00 0.68 C ATOM 249 C THR A 18 5.795 -0.754 3.732 1.00 0.50 C ATOM 250 O THR A 18 6.405 0.319 3.713 1.00 0.61 O ATOM 251 CB THR A 18 6.958 -1.665 1.603 1.00 0.98 C ATOM 252 OG1 THR A 18 5.996 -1.195 0.687 1.00 1.17 O ATOM 253 CG2 THR A 18 7.595 -2.930 1.005 1.00 1.35 C ATOM 0 H THR A 18 4.547 -2.574 1.922 1.00 0.65 H new ATOM 0 HA THR A 18 7.040 -2.441 3.568 1.00 0.68 H new ATOM 0 HB THR A 18 7.728 -0.915 1.783 1.00 0.98 H new ATOM 0 HG1 THR A 18 6.430 -0.993 -0.168 1.00 1.17 H new ATOM 0 HG21 THR A 18 8.071 -2.684 0.056 1.00 1.35 H new ATOM 0 HG22 THR A 18 8.342 -3.322 1.695 1.00 1.35 H new ATOM 0 HG23 THR A 18 6.824 -3.682 0.839 1.00 1.35 H new ATOM 261 N ILE A 19 4.704 -0.944 4.484 1.00 0.48 N ATOM 262 CA ILE A 19 4.194 -0.019 5.473 1.00 0.49 C ATOM 263 C ILE A 19 4.392 -0.651 6.843 1.00 0.57 C ATOM 264 O ILE A 19 5.198 -0.185 7.643 1.00 0.69 O ATOM 265 CB ILE A 19 2.722 0.273 5.216 1.00 0.49 C ATOM 266 CG1 ILE A 19 2.611 0.720 3.752 1.00 0.58 C ATOM 267 CG2 ILE A 19 2.279 1.249 6.310 1.00 0.58 C ATOM 268 CD1 ILE A 19 1.324 1.401 3.383 1.00 0.76 C ATOM 0 H ILE A 19 4.136 -1.788 4.407 1.00 0.48 H new ATOM 0 HA ILE A 19 4.727 0.930 5.420 1.00 0.49 H new ATOM 0 HB ILE A 19 2.032 -0.567 5.297 1.00 0.49 H new ATOM 0 HG12 ILE A 19 3.437 1.397 3.533 1.00 0.58 H new ATOM 0 HG13 ILE A 19 2.737 -0.154 3.112 1.00 0.58 H new ATOM 0 HG21 ILE A 19 1.226 1.494 6.174 1.00 0.58 H new ATOM 0 HG22 ILE A 19 2.421 0.789 7.288 1.00 0.58 H new ATOM 0 HG23 ILE A 19 2.875 2.160 6.248 1.00 0.58 H new ATOM 0 HD11 ILE A 19 1.347 1.676 2.329 1.00 0.76 H new ATOM 0 HD12 ILE A 19 0.489 0.723 3.563 1.00 0.76 H new ATOM 0 HD13 ILE A 19 1.200 2.298 3.990 1.00 0.76 H new ATOM 280 N CYS A 20 3.673 -1.750 7.080 1.00 0.62 N ATOM 281 CA CYS A 20 3.670 -2.510 8.320 1.00 0.90 C ATOM 282 C CYS A 20 4.896 -3.435 8.388 1.00 0.98 C ATOM 283 O CYS A 20 4.947 -4.296 9.263 1.00 1.24 O ATOM 284 CB CYS A 20 2.346 -3.316 8.440 1.00 1.07 C ATOM 285 SG CYS A 20 1.343 -3.401 6.913 1.00 1.67 S ATOM 0 H CYS A 20 3.050 -2.148 6.377 1.00 0.62 H new ATOM 0 HA CYS A 20 3.730 -1.821 9.163 1.00 0.90 H new ATOM 0 HB2 CYS A 20 2.585 -4.332 8.755 1.00 1.07 H new ATOM 0 HB3 CYS A 20 1.740 -2.872 9.229 1.00 1.07 H new ATOM 290 N LEU A 21 5.879 -3.269 7.489 1.00 0.93 N ATOM 291 CA LEU A 21 7.144 -3.998 7.443 1.00 1.20 C ATOM 292 C LEU A 21 6.942 -5.488 7.715 1.00 1.34 C ATOM 293 O LEU A 21 7.515 -6.062 8.638 1.00 1.69 O ATOM 294 CB LEU A 21 8.159 -3.345 8.397 1.00 1.45 C ATOM 295 CG LEU A 21 8.592 -1.942 7.941 1.00 1.30 C ATOM 296 CD1 LEU A 21 9.386 -1.260 9.057 1.00 1.53 C ATOM 297 CD2 LEU A 21 9.471 -2.008 6.686 1.00 1.54 C ATOM 0 H LEU A 21 5.803 -2.584 6.737 1.00 0.93 H new ATOM 0 HA LEU A 21 7.555 -3.935 6.435 1.00 1.20 H new ATOM 0 HB2 LEU A 21 7.723 -3.279 9.394 1.00 1.45 H new ATOM 0 HB3 LEU A 21 9.039 -3.984 8.476 1.00 1.45 H new ATOM 0 HG LEU A 21 7.690 -1.375 7.710 1.00 1.30 H new ATOM 0 HD11 LEU A 21 9.692 -0.266 8.731 1.00 1.53 H new ATOM 0 HD12 LEU A 21 8.763 -1.174 9.947 1.00 1.53 H new ATOM 0 HD13 LEU A 21 10.270 -1.853 9.289 1.00 1.53 H new ATOM 0 HD21 LEU A 21 9.760 -0.999 6.390 1.00 1.54 H new ATOM 0 HD22 LEU A 21 10.365 -2.594 6.899 1.00 1.54 H new ATOM 0 HD23 LEU A 21 8.914 -2.478 5.876 1.00 1.54 H new ATOM 309 N SER A 22 6.123 -6.120 6.880 1.00 1.11 N ATOM 310 CA SER A 22 5.816 -7.538 6.967 1.00 1.23 C ATOM 311 C SER A 22 5.499 -8.040 5.567 1.00 0.96 C ATOM 312 O SER A 22 5.132 -7.268 4.693 1.00 0.78 O ATOM 313 CB SER A 22 4.645 -7.768 7.935 1.00 1.36 C ATOM 314 OG SER A 22 3.779 -6.648 7.993 1.00 1.52 O ATOM 0 H SER A 22 5.647 -5.649 6.111 1.00 1.11 H new ATOM 0 HA SER A 22 6.667 -8.094 7.360 1.00 1.23 H new ATOM 0 HB2 SER A 22 4.082 -8.647 7.621 1.00 1.36 H new ATOM 0 HB3 SER A 22 5.034 -7.978 8.931 1.00 1.36 H new ATOM 0 HG SER A 22 4.208 -5.929 8.502 1.00 1.52 H new ATOM 320 N ILE A 23 5.667 -9.329 5.317 1.00 1.06 N ATOM 321 CA ILE A 23 5.231 -9.961 4.088 1.00 0.92 C ATOM 322 C ILE A 23 3.807 -10.465 4.349 1.00 0.79 C ATOM 323 O ILE A 23 3.404 -10.560 5.508 1.00 0.88 O ATOM 324 CB ILE A 23 6.208 -11.100 3.757 1.00 1.15 C ATOM 325 CG1 ILE A 23 7.687 -10.694 3.938 1.00 1.68 C ATOM 326 CG2 ILE A 23 5.936 -11.547 2.326 1.00 1.03 C ATOM 327 CD1 ILE A 23 8.095 -9.417 3.196 1.00 1.03 C ATOM 0 H ILE A 23 6.115 -9.971 5.971 1.00 1.06 H new ATOM 0 HA ILE A 23 5.223 -9.286 3.232 1.00 0.92 H new ATOM 0 HB ILE A 23 6.043 -11.919 4.456 1.00 1.15 H new ATOM 0 HG12 ILE A 23 7.885 -10.559 5.001 1.00 1.68 H new ATOM 0 HG13 ILE A 23 8.319 -11.514 3.597 1.00 1.68 H new ATOM 0 HG21 ILE A 23 6.616 -12.357 2.062 1.00 1.03 H new ATOM 0 HG22 ILE A 23 4.907 -11.896 2.243 1.00 1.03 H new ATOM 0 HG23 ILE A 23 6.090 -10.708 1.647 1.00 1.03 H new ATOM 0 HD11 ILE A 23 9.149 -9.210 3.381 1.00 1.03 H new ATOM 0 HD12 ILE A 23 7.934 -9.550 2.126 1.00 1.03 H new ATOM 0 HD13 ILE A 23 7.493 -8.581 3.552 1.00 1.03 H new ATOM 339 N LEU A 24 3.042 -10.757 3.297 1.00 0.69 N ATOM 340 CA LEU A 24 1.644 -11.133 3.407 1.00 0.67 C ATOM 341 C LEU A 24 1.484 -12.617 3.047 1.00 0.76 C ATOM 342 O LEU A 24 1.466 -13.451 3.946 1.00 0.92 O ATOM 343 CB LEU A 24 0.806 -10.177 2.546 1.00 0.64 C ATOM 344 CG LEU A 24 1.076 -8.686 2.792 1.00 0.63 C ATOM 345 CD1 LEU A 24 0.502 -7.911 1.609 1.00 0.95 C ATOM 346 CD2 LEU A 24 0.473 -8.218 4.111 1.00 0.87 C ATOM 0 H LEU A 24 3.385 -10.737 2.337 1.00 0.69 H new ATOM 0 HA LEU A 24 1.277 -11.033 4.429 1.00 0.67 H new ATOM 0 HB2 LEU A 24 0.994 -10.397 1.495 1.00 0.64 H new ATOM 0 HB3 LEU A 24 -0.250 -10.376 2.730 1.00 0.64 H new ATOM 0 HG LEU A 24 2.149 -8.509 2.871 1.00 0.63 H new ATOM 0 HD11 LEU A 24 0.678 -6.845 1.753 1.00 0.95 H new ATOM 0 HD12 LEU A 24 0.988 -8.238 0.690 1.00 0.95 H new ATOM 0 HD13 LEU A 24 -0.570 -8.096 1.539 1.00 0.95 H new ATOM 0 HD21 LEU A 24 0.684 -7.158 4.252 1.00 0.87 H new ATOM 0 HD22 LEU A 24 -0.606 -8.374 4.094 1.00 0.87 H new ATOM 0 HD23 LEU A 24 0.909 -8.787 4.932 1.00 0.87 H new ATOM 358 N GLU A 25 1.445 -12.935 1.749 1.00 0.77 N ATOM 359 CA GLU A 25 1.448 -14.273 1.151 1.00 0.93 C ATOM 360 C GLU A 25 0.085 -14.945 1.325 1.00 1.15 C ATOM 361 O GLU A 25 -0.126 -15.752 2.229 1.00 1.81 O ATOM 362 CB GLU A 25 2.625 -15.141 1.629 1.00 1.24 C ATOM 363 CG GLU A 25 3.924 -14.339 1.735 1.00 1.06 C ATOM 364 CD GLU A 25 5.192 -15.194 1.786 1.00 1.24 C ATOM 365 OE1 GLU A 25 5.151 -16.276 2.411 1.00 2.28 O ATOM 366 OE2 GLU A 25 6.213 -14.722 1.235 1.00 2.30 O ATOM 0 H GLU A 25 1.408 -12.208 1.035 1.00 0.77 H new ATOM 0 HA GLU A 25 1.613 -14.157 0.080 1.00 0.93 H new ATOM 0 HB2 GLU A 25 2.386 -15.573 2.601 1.00 1.24 H new ATOM 0 HB3 GLU A 25 2.767 -15.971 0.937 1.00 1.24 H new ATOM 0 HG2 GLU A 25 3.990 -13.663 0.882 1.00 1.06 H new ATOM 0 HG3 GLU A 25 3.882 -13.719 2.631 1.00 1.06 H new ATOM 373 N GLU A 26 -0.848 -14.602 0.431 1.00 1.67 N ATOM 374 CA GLU A 26 -2.276 -14.865 0.548 1.00 2.21 C ATOM 375 C GLU A 26 -2.826 -14.427 1.914 1.00 1.54 C ATOM 376 O GLU A 26 -2.135 -13.804 2.718 1.00 2.33 O ATOM 377 CB GLU A 26 -2.588 -16.328 0.175 1.00 3.51 C ATOM 378 CG GLU A 26 -2.736 -16.510 -1.342 1.00 5.15 C ATOM 379 CD GLU A 26 -1.425 -16.310 -2.102 1.00 6.59 C ATOM 380 OE1 GLU A 26 -0.861 -17.335 -2.545 1.00 7.44 O ATOM 381 OE2 GLU A 26 -1.021 -15.133 -2.244 1.00 7.49 O ATOM 0 H GLU A 26 -0.612 -14.111 -0.431 1.00 1.67 H new ATOM 0 HA GLU A 26 -2.811 -14.249 -0.175 1.00 2.21 H new ATOM 0 HB2 GLU A 26 -1.791 -16.975 0.543 1.00 3.51 H new ATOM 0 HB3 GLU A 26 -3.507 -16.641 0.670 1.00 3.51 H new ATOM 0 HG2 GLU A 26 -3.118 -17.510 -1.546 1.00 5.15 H new ATOM 0 HG3 GLU A 26 -3.477 -15.803 -1.716 1.00 5.15 H new ATOM 388 N GLY A 27 -4.116 -14.671 2.166 1.00 1.57 N ATOM 389 CA GLY A 27 -4.734 -14.364 3.447 1.00 2.30 C ATOM 390 C GLY A 27 -5.137 -12.895 3.559 1.00 1.78 C ATOM 391 O GLY A 27 -6.306 -12.596 3.784 1.00 1.90 O ATOM 0 H GLY A 27 -4.754 -15.085 1.486 1.00 1.57 H new ATOM 0 HA2 GLY A 27 -5.615 -14.991 3.583 1.00 2.30 H new ATOM 0 HA3 GLY A 27 -4.040 -14.610 4.251 1.00 2.30 H new ATOM 395 N GLU A 28 -4.171 -11.983 3.458 1.00 1.54 N ATOM 396 CA GLU A 28 -4.371 -10.567 3.702 1.00 1.48 C ATOM 397 C GLU A 28 -5.062 -9.902 2.510 1.00 1.08 C ATOM 398 O GLU A 28 -4.820 -10.252 1.356 1.00 1.21 O ATOM 399 CB GLU A 28 -2.999 -9.927 3.909 1.00 1.86 C ATOM 400 CG GLU A 28 -2.318 -10.408 5.200 1.00 2.50 C ATOM 401 CD GLU A 28 -2.667 -9.490 6.370 1.00 3.60 C ATOM 402 OE1 GLU A 28 -1.724 -8.995 7.029 1.00 4.43 O ATOM 403 OE2 GLU A 28 -3.876 -9.207 6.546 1.00 4.23 O ATOM 0 H GLU A 28 -3.213 -12.218 3.199 1.00 1.54 H new ATOM 0 HA GLU A 28 -5.003 -10.434 4.580 1.00 1.48 H new ATOM 0 HB2 GLU A 28 -2.361 -10.159 3.056 1.00 1.86 H new ATOM 0 HB3 GLU A 28 -3.108 -8.843 3.941 1.00 1.86 H new ATOM 0 HG2 GLU A 28 -2.633 -11.427 5.425 1.00 2.50 H new ATOM 0 HG3 GLU A 28 -1.237 -10.432 5.060 1.00 2.50 H new ATOM 410 N ASP A 29 -5.892 -8.899 2.789 1.00 1.03 N ATOM 411 CA ASP A 29 -6.562 -8.116 1.764 1.00 0.98 C ATOM 412 C ASP A 29 -5.561 -7.198 1.070 1.00 0.95 C ATOM 413 O ASP A 29 -4.658 -6.642 1.698 1.00 1.13 O ATOM 414 CB ASP A 29 -7.664 -7.249 2.381 1.00 1.36 C ATOM 415 CG ASP A 29 -8.881 -8.066 2.793 1.00 1.75 C ATOM 416 OD1 ASP A 29 -9.709 -8.335 1.895 1.00 2.65 O ATOM 417 OD2 ASP A 29 -8.971 -8.374 4.001 1.00 2.59 O ATOM 0 H ASP A 29 -6.117 -8.608 3.740 1.00 1.03 H new ATOM 0 HA ASP A 29 -7.000 -8.809 1.045 1.00 0.98 H new ATOM 0 HB2 ASP A 29 -7.268 -6.728 3.252 1.00 1.36 H new ATOM 0 HB3 ASP A 29 -7.967 -6.486 1.664 1.00 1.36 H new ATOM 422 N VAL A 30 -5.785 -6.954 -0.219 1.00 0.99 N ATOM 423 CA VAL A 30 -4.971 -6.067 -1.035 1.00 1.14 C ATOM 424 C VAL A 30 -5.876 -4.957 -1.561 1.00 1.07 C ATOM 425 O VAL A 30 -7.005 -5.225 -1.969 1.00 1.17 O ATOM 426 CB VAL A 30 -4.281 -6.861 -2.160 1.00 1.46 C ATOM 427 CG1 VAL A 30 -3.365 -7.936 -1.563 1.00 1.69 C ATOM 428 CG2 VAL A 30 -5.265 -7.543 -3.122 1.00 1.86 C ATOM 0 H VAL A 30 -6.556 -7.379 -0.734 1.00 0.99 H new ATOM 0 HA VAL A 30 -4.170 -5.615 -0.451 1.00 1.14 H new ATOM 0 HB VAL A 30 -3.711 -6.130 -2.733 1.00 1.46 H new ATOM 0 HG11 VAL A 30 -2.883 -8.491 -2.368 1.00 1.69 H new ATOM 0 HG12 VAL A 30 -2.604 -7.462 -0.942 1.00 1.69 H new ATOM 0 HG13 VAL A 30 -3.956 -8.620 -0.954 1.00 1.69 H new ATOM 0 HG21 VAL A 30 -4.709 -8.084 -3.888 1.00 1.86 H new ATOM 0 HG22 VAL A 30 -5.891 -8.242 -2.567 1.00 1.86 H new ATOM 0 HG23 VAL A 30 -5.894 -6.788 -3.594 1.00 1.86 H new ATOM 438 N ARG A 31 -5.420 -3.702 -1.536 1.00 1.05 N ATOM 439 CA ARG A 31 -6.271 -2.584 -1.933 1.00 0.94 C ATOM 440 C ARG A 31 -5.422 -1.580 -2.703 1.00 1.00 C ATOM 441 O ARG A 31 -5.079 -0.526 -2.180 1.00 1.74 O ATOM 442 CB ARG A 31 -6.938 -1.999 -0.674 1.00 0.95 C ATOM 443 CG ARG A 31 -8.224 -1.211 -0.964 1.00 1.14 C ATOM 444 CD ARG A 31 -7.991 0.087 -1.746 1.00 1.96 C ATOM 445 NE ARG A 31 -9.233 0.867 -1.876 1.00 2.32 N ATOM 446 CZ ARG A 31 -9.773 1.645 -0.926 1.00 2.58 C ATOM 447 NH1 ARG A 31 -10.909 2.301 -1.170 1.00 3.31 N ATOM 448 NH2 ARG A 31 -9.183 1.761 0.264 1.00 3.15 N ATOM 0 H ARG A 31 -4.477 -3.439 -1.248 1.00 1.05 H new ATOM 0 HA ARG A 31 -7.076 -2.895 -2.598 1.00 0.94 H new ATOM 0 HB2 ARG A 31 -7.168 -2.812 0.015 1.00 0.95 H new ATOM 0 HB3 ARG A 31 -6.228 -1.344 -0.169 1.00 0.95 H new ATOM 0 HG2 ARG A 31 -8.909 -1.845 -1.527 1.00 1.14 H new ATOM 0 HG3 ARG A 31 -8.714 -0.973 -0.020 1.00 1.14 H new ATOM 0 HD2 ARG A 31 -7.234 0.687 -1.241 1.00 1.96 H new ATOM 0 HD3 ARG A 31 -7.602 -0.148 -2.737 1.00 1.96 H new ATOM 0 HE ARG A 31 -9.726 0.811 -2.767 1.00 2.32 H new ATOM 0 HH11 ARG A 31 -11.365 2.210 -2.078 1.00 3.31 H new ATOM 0 HH12 ARG A 31 -11.321 2.893 -0.449 1.00 3.31 H new ATOM 0 HH21 ARG A 31 -8.317 1.257 0.455 1.00 3.15 H new ATOM 0 HH22 ARG A 31 -9.597 2.354 0.983 1.00 3.15 H new ATOM 462 N ARG A 32 -5.076 -1.907 -3.951 1.00 0.73 N ATOM 463 CA ARG A 32 -4.197 -1.073 -4.762 1.00 0.68 C ATOM 464 C ARG A 32 -4.810 0.299 -4.963 1.00 0.77 C ATOM 465 O ARG A 32 -5.952 0.422 -5.419 1.00 1.18 O ATOM 466 CB ARG A 32 -3.867 -1.717 -6.112 1.00 0.74 C ATOM 467 CG ARG A 32 -5.100 -2.036 -6.967 1.00 1.19 C ATOM 468 CD ARG A 32 -5.307 -1.044 -8.118 1.00 1.04 C ATOM 469 NE ARG A 32 -6.455 -1.441 -8.947 1.00 1.48 N ATOM 470 CZ ARG A 32 -7.739 -1.219 -8.644 1.00 1.91 C ATOM 471 NH1 ARG A 32 -8.696 -1.676 -9.458 1.00 2.33 N ATOM 472 NH2 ARG A 32 -8.063 -0.552 -7.533 1.00 3.06 N ATOM 0 H ARG A 32 -5.397 -2.753 -4.422 1.00 0.73 H new ATOM 0 HA ARG A 32 -3.258 -0.969 -4.219 1.00 0.68 H new ATOM 0 HB2 ARG A 32 -3.212 -1.049 -6.672 1.00 0.74 H new ATOM 0 HB3 ARG A 32 -3.310 -2.638 -5.938 1.00 0.74 H new ATOM 0 HG2 ARG A 32 -5.001 -3.042 -7.375 1.00 1.19 H new ATOM 0 HG3 ARG A 32 -5.985 -2.036 -6.331 1.00 1.19 H new ATOM 0 HD2 ARG A 32 -5.470 -0.044 -7.717 1.00 1.04 H new ATOM 0 HD3 ARG A 32 -4.407 -0.999 -8.732 1.00 1.04 H new ATOM 0 HE ARG A 32 -6.256 -1.924 -9.823 1.00 1.48 H new ATOM 0 HH11 ARG A 32 -8.445 -2.190 -10.303 1.00 2.33 H new ATOM 0 HH12 ARG A 32 -9.677 -1.511 -9.234 1.00 2.33 H new ATOM 0 HH21 ARG A 32 -7.330 -0.210 -6.912 1.00 3.06 H new ATOM 0 HH22 ARG A 32 -9.043 -0.385 -7.306 1.00 3.06 H new ATOM 486 N LEU A 33 -4.020 1.312 -4.631 1.00 0.60 N ATOM 487 CA LEU A 33 -4.382 2.696 -4.728 1.00 0.58 C ATOM 488 C LEU A 33 -4.417 3.121 -6.192 1.00 0.60 C ATOM 489 O LEU A 33 -3.746 2.516 -7.032 1.00 0.71 O ATOM 490 CB LEU A 33 -3.322 3.508 -3.969 1.00 0.64 C ATOM 491 CG LEU A 33 -3.389 3.358 -2.439 1.00 0.98 C ATOM 492 CD1 LEU A 33 -4.829 3.452 -1.918 1.00 3.02 C ATOM 493 CD2 LEU A 33 -2.754 2.056 -1.951 1.00 1.44 C ATOM 0 H LEU A 33 -3.075 1.173 -4.274 1.00 0.60 H new ATOM 0 HA LEU A 33 -5.370 2.866 -4.300 1.00 0.58 H new ATOM 0 HB2 LEU A 33 -2.333 3.202 -4.310 1.00 0.64 H new ATOM 0 HB3 LEU A 33 -3.435 4.561 -4.225 1.00 0.64 H new ATOM 0 HG LEU A 33 -2.813 4.191 -2.036 1.00 0.98 H new ATOM 0 HD11 LEU A 33 -4.832 3.341 -0.834 1.00 3.02 H new ATOM 0 HD12 LEU A 33 -5.250 4.422 -2.185 1.00 3.02 H new ATOM 0 HD13 LEU A 33 -5.430 2.660 -2.365 1.00 3.02 H new ATOM 0 HD21 LEU A 33 -2.828 2.000 -0.865 1.00 1.44 H new ATOM 0 HD22 LEU A 33 -3.276 1.208 -2.395 1.00 1.44 H new ATOM 0 HD23 LEU A 33 -1.705 2.030 -2.245 1.00 1.44 H new ATOM 505 N PRO A 34 -5.141 4.206 -6.497 1.00 0.61 N ATOM 506 CA PRO A 34 -5.278 4.707 -7.853 1.00 0.70 C ATOM 507 C PRO A 34 -3.955 5.205 -8.437 1.00 0.76 C ATOM 508 O PRO A 34 -3.856 5.359 -9.651 1.00 0.92 O ATOM 509 CB PRO A 34 -6.337 5.814 -7.776 1.00 0.76 C ATOM 510 CG PRO A 34 -6.257 6.293 -6.328 1.00 0.74 C ATOM 511 CD PRO A 34 -5.931 5.007 -5.572 1.00 0.66 C ATOM 0 HA PRO A 34 -5.582 3.912 -8.534 1.00 0.70 H new ATOM 0 HB2 PRO A 34 -6.124 6.621 -8.477 1.00 0.76 H new ATOM 0 HB3 PRO A 34 -7.330 5.435 -8.018 1.00 0.76 H new ATOM 0 HG2 PRO A 34 -5.484 7.050 -6.193 1.00 0.74 H new ATOM 0 HG3 PRO A 34 -7.196 6.733 -5.994 1.00 0.74 H new ATOM 0 HD2 PRO A 34 -5.373 5.218 -4.659 1.00 0.66 H new ATOM 0 HD3 PRO A 34 -6.840 4.484 -5.276 1.00 0.66 H new ATOM 519 N CYS A 35 -2.914 5.420 -7.622 1.00 0.71 N ATOM 520 CA CYS A 35 -1.631 5.900 -8.118 1.00 0.84 C ATOM 521 C CYS A 35 -0.708 4.717 -8.448 1.00 0.91 C ATOM 522 O CYS A 35 0.519 4.854 -8.310 1.00 1.05 O ATOM 523 CB CYS A 35 -1.022 6.810 -7.037 1.00 0.82 C ATOM 524 SG CYS A 35 -0.170 5.875 -5.733 1.00 1.20 S ATOM 0 H CYS A 35 -2.942 5.267 -6.614 1.00 0.71 H new ATOM 0 HA CYS A 35 -1.760 6.466 -9.041 1.00 0.84 H new ATOM 0 HB2 CYS A 35 -0.318 7.500 -7.503 1.00 0.82 H new ATOM 0 HB3 CYS A 35 -1.811 7.414 -6.589 1.00 0.82 H new ATOM 0 HG CYS A 35 1.049 6.311 -5.612 1.00 1.20 H new ATOM 529 N MET A 36 -1.286 3.559 -8.797 1.00 0.91 N ATOM 530 CA MET A 36 -0.621 2.272 -8.928 1.00 0.95 C ATOM 531 C MET A 36 0.395 2.051 -7.817 1.00 0.99 C ATOM 532 O MET A 36 1.595 2.239 -7.997 1.00 1.20 O ATOM 533 CB MET A 36 0.006 2.092 -10.317 1.00 1.08 C ATOM 534 CG MET A 36 -1.045 1.642 -11.330 1.00 1.20 C ATOM 535 SD MET A 36 -0.339 1.192 -12.937 1.00 2.11 S ATOM 536 CE MET A 36 -1.481 -0.131 -13.411 1.00 2.77 C ATOM 0 H MET A 36 -2.283 3.501 -9.005 1.00 0.91 H new ATOM 0 HA MET A 36 -1.386 1.503 -8.823 1.00 0.95 H new ATOM 0 HB2 MET A 36 0.454 3.030 -10.643 1.00 1.08 H new ATOM 0 HB3 MET A 36 0.808 1.356 -10.267 1.00 1.08 H new ATOM 0 HG2 MET A 36 -1.587 0.787 -10.926 1.00 1.20 H new ATOM 0 HG3 MET A 36 -1.771 2.443 -11.471 1.00 1.20 H new ATOM 0 HE1 MET A 36 -1.194 -0.528 -14.385 1.00 2.77 H new ATOM 0 HE2 MET A 36 -1.443 -0.928 -12.669 1.00 2.77 H new ATOM 0 HE3 MET A 36 -2.495 0.266 -13.465 1.00 2.77 H new ATOM 546 N HIS A 37 -0.090 1.624 -6.654 1.00 0.86 N ATOM 547 CA HIS A 37 0.781 1.185 -5.585 1.00 0.87 C ATOM 548 C HIS A 37 0.064 0.069 -4.829 1.00 0.90 C ATOM 549 O HIS A 37 -1.080 0.247 -4.400 1.00 1.37 O ATOM 550 CB HIS A 37 1.170 2.388 -4.711 1.00 0.82 C ATOM 551 CG HIS A 37 2.528 2.939 -5.089 1.00 0.99 C ATOM 552 ND1 HIS A 37 2.831 4.003 -5.955 1.00 0.95 N ATOM 553 CD2 HIS A 37 3.699 2.379 -4.658 1.00 1.30 C ATOM 554 CE1 HIS A 37 4.168 4.038 -6.023 1.00 1.21 C ATOM 555 NE2 HIS A 37 4.720 3.083 -5.253 1.00 1.44 N ATOM 0 H HIS A 37 -1.085 1.575 -6.435 1.00 0.86 H new ATOM 0 HA HIS A 37 1.721 0.777 -5.958 1.00 0.87 H new ATOM 0 HB2 HIS A 37 0.418 3.171 -4.814 1.00 0.82 H new ATOM 0 HB3 HIS A 37 1.178 2.089 -3.663 1.00 0.82 H new ATOM 0 HD1 HIS A 37 2.172 4.619 -6.431 1.00 0.95 H new ATOM 0 HD2 HIS A 37 3.802 1.544 -3.981 1.00 1.30 H new ATOM 0 HE1 HIS A 37 4.730 4.742 -6.619 1.00 1.21 H new ATOM 563 N LEU A 38 0.715 -1.094 -4.724 1.00 0.88 N ATOM 564 CA LEU A 38 0.275 -2.225 -3.926 1.00 0.99 C ATOM 565 C LEU A 38 0.431 -1.844 -2.467 1.00 0.90 C ATOM 566 O LEU A 38 1.525 -1.447 -2.084 1.00 1.32 O ATOM 567 CB LEU A 38 1.212 -3.411 -4.207 1.00 1.85 C ATOM 568 CG LEU A 38 1.043 -4.593 -3.232 1.00 1.34 C ATOM 569 CD1 LEU A 38 -0.137 -5.468 -3.650 1.00 1.36 C ATOM 570 CD2 LEU A 38 2.337 -5.396 -3.211 1.00 2.40 C ATOM 0 H LEU A 38 1.593 -1.272 -5.212 1.00 0.88 H new ATOM 0 HA LEU A 38 -0.757 -2.488 -4.160 1.00 0.99 H new ATOM 0 HB2 LEU A 38 1.038 -3.765 -5.223 1.00 1.85 H new ATOM 0 HB3 LEU A 38 2.244 -3.063 -4.163 1.00 1.85 H new ATOM 0 HG LEU A 38 0.833 -4.219 -2.230 1.00 1.34 H new ATOM 0 HD11 LEU A 38 -0.241 -6.297 -2.950 1.00 1.36 H new ATOM 0 HD12 LEU A 38 -1.050 -4.873 -3.646 1.00 1.36 H new ATOM 0 HD13 LEU A 38 0.037 -5.859 -4.652 1.00 1.36 H new ATOM 0 HD21 LEU A 38 2.233 -6.236 -2.525 1.00 2.40 H new ATOM 0 HD22 LEU A 38 2.550 -5.770 -4.213 1.00 2.40 H new ATOM 0 HD23 LEU A 38 3.156 -4.757 -2.880 1.00 2.40 H new ATOM 582 N PHE A 39 -0.601 -2.064 -1.653 1.00 0.85 N ATOM 583 CA PHE A 39 -0.474 -2.098 -0.211 1.00 1.02 C ATOM 584 C PHE A 39 -1.590 -2.995 0.332 1.00 1.34 C ATOM 585 O PHE A 39 -2.663 -3.112 -0.267 1.00 2.72 O ATOM 586 CB PHE A 39 -0.547 -0.680 0.380 1.00 1.20 C ATOM 587 CG PHE A 39 0.679 0.192 0.138 1.00 1.05 C ATOM 588 CD1 PHE A 39 0.555 1.459 -0.464 1.00 1.81 C ATOM 589 CD2 PHE A 39 1.958 -0.259 0.518 1.00 1.68 C ATOM 590 CE1 PHE A 39 1.688 2.253 -0.711 1.00 1.82 C ATOM 591 CE2 PHE A 39 3.090 0.539 0.281 1.00 1.98 C ATOM 592 CZ PHE A 39 2.960 1.791 -0.340 1.00 1.50 C ATOM 0 H PHE A 39 -1.552 -2.224 -1.986 1.00 0.85 H new ATOM 0 HA PHE A 39 0.496 -2.502 0.078 1.00 1.02 H new ATOM 0 HB2 PHE A 39 -1.419 -0.175 -0.036 1.00 1.20 H new ATOM 0 HB3 PHE A 39 -0.708 -0.760 1.455 1.00 1.20 H new ATOM 0 HD1 PHE A 39 -0.423 1.825 -0.739 1.00 1.81 H new ATOM 0 HD2 PHE A 39 2.069 -1.222 0.994 1.00 1.68 H new ATOM 0 HE1 PHE A 39 1.580 3.217 -1.186 1.00 1.82 H new ATOM 0 HE2 PHE A 39 4.067 0.187 0.579 1.00 1.98 H new ATOM 0 HZ PHE A 39 3.834 2.396 -0.531 1.00 1.50 H new ATOM 602 N HIS A 40 -1.310 -3.650 1.458 1.00 0.71 N ATOM 603 CA HIS A 40 -2.277 -4.406 2.246 1.00 0.76 C ATOM 604 C HIS A 40 -3.316 -3.442 2.793 1.00 0.62 C ATOM 605 O HIS A 40 -2.974 -2.313 3.130 1.00 1.21 O ATOM 606 CB HIS A 40 -1.492 -5.110 3.360 1.00 1.22 C ATOM 607 CG HIS A 40 -2.171 -5.492 4.645 1.00 0.87 C ATOM 608 ND1 HIS A 40 -1.516 -5.594 5.879 1.00 1.01 N ATOM 609 CD2 HIS A 40 -3.396 -6.092 4.735 1.00 1.18 C ATOM 610 CE1 HIS A 40 -2.369 -6.260 6.669 1.00 1.51 C ATOM 611 NE2 HIS A 40 -3.516 -6.536 6.028 1.00 1.66 N ATOM 0 H HIS A 40 -0.372 -3.668 1.858 1.00 0.71 H new ATOM 0 HA HIS A 40 -2.807 -5.155 1.657 1.00 0.76 H new ATOM 0 HB2 HIS A 40 -1.074 -6.022 2.933 1.00 1.22 H new ATOM 0 HB3 HIS A 40 -0.652 -4.465 3.619 1.00 1.22 H new ATOM 0 HD1 HIS A 40 -0.591 -5.239 6.123 1.00 1.01 H new ATOM 0 HD2 HIS A 40 -4.125 -6.196 3.945 1.00 1.18 H new ATOM 0 HE1 HIS A 40 -2.160 -6.539 7.691 1.00 1.51 H new ATOM 619 N GLN A 41 -4.572 -3.873 2.898 1.00 0.65 N ATOM 620 CA GLN A 41 -5.664 -2.994 3.289 1.00 0.64 C ATOM 621 C GLN A 41 -5.420 -2.365 4.667 1.00 0.70 C ATOM 622 O GLN A 41 -5.731 -1.196 4.868 1.00 0.99 O ATOM 623 CB GLN A 41 -6.992 -3.763 3.185 1.00 0.82 C ATOM 624 CG GLN A 41 -8.216 -2.872 2.917 1.00 1.17 C ATOM 625 CD GLN A 41 -8.893 -2.329 4.171 1.00 1.73 C ATOM 626 OE1 GLN A 41 -9.018 -1.124 4.339 1.00 2.96 O ATOM 627 NE2 GLN A 41 -9.401 -3.201 5.033 1.00 2.25 N ATOM 0 H GLN A 41 -4.856 -4.835 2.715 1.00 0.65 H new ATOM 0 HA GLN A 41 -5.720 -2.148 2.604 1.00 0.64 H new ATOM 0 HB2 GLN A 41 -6.911 -4.500 2.386 1.00 0.82 H new ATOM 0 HB3 GLN A 41 -7.153 -4.314 4.111 1.00 0.82 H new ATOM 0 HG2 GLN A 41 -7.908 -2.032 2.294 1.00 1.17 H new ATOM 0 HG3 GLN A 41 -8.946 -3.443 2.344 1.00 1.17 H new ATOM 0 HE21 GLN A 41 -9.285 -4.202 4.874 1.00 2.25 H new ATOM 0 HE22 GLN A 41 -9.907 -2.870 5.855 1.00 2.25 H new ATOM 636 N VAL A 42 -4.833 -3.105 5.611 1.00 0.74 N ATOM 637 CA VAL A 42 -4.465 -2.521 6.898 1.00 0.91 C ATOM 638 C VAL A 42 -3.213 -1.649 6.756 1.00 1.03 C ATOM 639 O VAL A 42 -3.136 -0.607 7.398 1.00 1.23 O ATOM 640 CB VAL A 42 -4.263 -3.608 7.963 1.00 1.02 C ATOM 641 CG1 VAL A 42 -4.079 -3.007 9.361 1.00 1.10 C ATOM 642 CG2 VAL A 42 -5.464 -4.565 8.018 1.00 1.12 C ATOM 0 H VAL A 42 -4.606 -4.094 5.509 1.00 0.74 H new ATOM 0 HA VAL A 42 -5.287 -1.885 7.228 1.00 0.91 H new ATOM 0 HB VAL A 42 -3.362 -4.150 7.674 1.00 1.02 H new ATOM 0 HG11 VAL A 42 -3.939 -3.809 10.086 1.00 1.10 H new ATOM 0 HG12 VAL A 42 -3.204 -2.357 9.365 1.00 1.10 H new ATOM 0 HG13 VAL A 42 -4.963 -2.427 9.627 1.00 1.10 H new ATOM 0 HG21 VAL A 42 -5.290 -5.323 8.782 1.00 1.12 H new ATOM 0 HG22 VAL A 42 -6.366 -4.004 8.262 1.00 1.12 H new ATOM 0 HG23 VAL A 42 -5.589 -5.048 7.049 1.00 1.12 H new ATOM 652 N CYS A 43 -2.218 -2.055 5.952 1.00 1.11 N ATOM 653 CA CYS A 43 -0.973 -1.309 5.832 1.00 1.36 C ATOM 654 C CYS A 43 -1.260 0.122 5.373 1.00 0.99 C ATOM 655 O CYS A 43 -0.851 1.097 6.005 1.00 0.94 O ATOM 656 CB CYS A 43 -0.108 -2.025 4.784 1.00 1.72 C ATOM 657 SG CYS A 43 1.022 -3.268 5.530 1.00 2.13 S ATOM 0 H CYS A 43 -2.259 -2.897 5.378 1.00 1.11 H new ATOM 0 HA CYS A 43 -0.461 -1.263 6.793 1.00 1.36 H new ATOM 0 HB2 CYS A 43 -0.756 -2.517 4.059 1.00 1.72 H new ATOM 0 HB3 CYS A 43 0.479 -1.287 4.238 1.00 1.72 H new ATOM 0 HG CYS A 43 1.512 -4.026 4.594 1.00 2.13 H new ATOM 662 N VAL A 44 -1.916 0.254 4.221 1.00 0.83 N ATOM 663 CA VAL A 44 -2.252 1.552 3.655 1.00 0.67 C ATOM 664 C VAL A 44 -2.952 2.418 4.699 1.00 0.70 C ATOM 665 O VAL A 44 -2.602 3.591 4.840 1.00 0.71 O ATOM 666 CB VAL A 44 -3.058 1.402 2.351 1.00 0.73 C ATOM 667 CG1 VAL A 44 -4.297 0.507 2.458 1.00 1.58 C ATOM 668 CG2 VAL A 44 -3.499 2.754 1.782 1.00 1.87 C ATOM 0 H VAL A 44 -2.227 -0.537 3.657 1.00 0.83 H new ATOM 0 HA VAL A 44 -1.333 2.068 3.378 1.00 0.67 H new ATOM 0 HB VAL A 44 -2.352 0.914 1.679 1.00 0.73 H new ATOM 0 HG11 VAL A 44 -4.798 0.463 1.491 1.00 1.58 H new ATOM 0 HG12 VAL A 44 -3.996 -0.497 2.757 1.00 1.58 H new ATOM 0 HG13 VAL A 44 -4.979 0.918 3.202 1.00 1.58 H new ATOM 0 HG21 VAL A 44 -4.064 2.595 0.863 1.00 1.87 H new ATOM 0 HG22 VAL A 44 -4.127 3.268 2.510 1.00 1.87 H new ATOM 0 HG23 VAL A 44 -2.620 3.363 1.568 1.00 1.87 H new ATOM 678 N ASP A 45 -3.874 1.848 5.480 1.00 0.82 N ATOM 679 CA ASP A 45 -4.579 2.558 6.544 1.00 1.04 C ATOM 680 C ASP A 45 -3.723 2.691 7.815 1.00 1.24 C ATOM 681 O ASP A 45 -4.207 2.572 8.936 1.00 1.49 O ATOM 682 CB ASP A 45 -5.910 1.848 6.830 1.00 1.19 C ATOM 683 CG ASP A 45 -6.877 2.752 7.596 1.00 1.90 C ATOM 684 OD1 ASP A 45 -7.658 2.212 8.410 1.00 2.92 O ATOM 685 OD2 ASP A 45 -6.873 3.969 7.297 1.00 2.49 O ATOM 0 H ASP A 45 -4.153 0.871 5.388 1.00 0.82 H new ATOM 0 HA ASP A 45 -4.782 3.575 6.209 1.00 1.04 H new ATOM 0 HB2 ASP A 45 -6.367 1.539 5.890 1.00 1.19 H new ATOM 0 HB3 ASP A 45 -5.723 0.942 7.407 1.00 1.19 H new ATOM 690 N GLN A 46 -2.428 2.969 7.644 1.00 1.18 N ATOM 691 CA GLN A 46 -1.473 3.224 8.706 1.00 1.41 C ATOM 692 C GLN A 46 -0.590 4.393 8.249 1.00 1.26 C ATOM 693 O GLN A 46 -0.561 5.451 8.873 1.00 1.32 O ATOM 694 CB GLN A 46 -0.670 1.940 8.979 1.00 1.69 C ATOM 695 CG GLN A 46 -0.094 1.893 10.398 1.00 1.95 C ATOM 696 CD GLN A 46 -1.152 1.502 11.426 1.00 1.40 C ATOM 697 OE1 GLN A 46 -1.633 2.333 12.184 1.00 2.68 O ATOM 698 NE2 GLN A 46 -1.516 0.226 11.482 1.00 2.37 N ATOM 0 H GLN A 46 -2.006 3.023 6.717 1.00 1.18 H new ATOM 0 HA GLN A 46 -1.956 3.497 9.644 1.00 1.41 H new ATOM 0 HB2 GLN A 46 -1.314 1.074 8.824 1.00 1.69 H new ATOM 0 HB3 GLN A 46 0.144 1.865 8.258 1.00 1.69 H new ATOM 0 HG2 GLN A 46 0.728 1.179 10.433 1.00 1.95 H new ATOM 0 HG3 GLN A 46 0.320 2.868 10.655 1.00 1.95 H new ATOM 0 HE21 GLN A 46 -1.103 -0.451 10.841 1.00 2.37 H new ATOM 0 HE22 GLN A 46 -2.209 -0.077 12.166 1.00 2.37 H new ATOM 707 N ARG A 47 0.117 4.237 7.126 1.00 1.16 N ATOM 708 CA ARG A 47 1.012 5.284 6.622 1.00 1.13 C ATOM 709 C ARG A 47 0.251 6.383 5.889 1.00 0.97 C ATOM 710 O ARG A 47 0.691 7.529 5.902 1.00 1.09 O ATOM 711 CB ARG A 47 2.090 4.644 5.747 1.00 1.21 C ATOM 712 CG ARG A 47 3.231 5.549 5.272 1.00 1.35 C ATOM 713 CD ARG A 47 4.242 4.660 4.527 1.00 1.41 C ATOM 714 NE ARG A 47 5.548 5.315 4.360 1.00 1.70 N ATOM 715 CZ ARG A 47 6.701 4.678 4.102 1.00 2.21 C ATOM 716 NH1 ARG A 47 7.842 5.369 4.072 1.00 2.52 N ATOM 717 NH2 ARG A 47 6.723 3.360 3.879 1.00 2.92 N ATOM 0 H ARG A 47 0.087 3.397 6.549 1.00 1.16 H new ATOM 0 HA ARG A 47 1.494 5.775 7.468 1.00 1.13 H new ATOM 0 HB2 ARG A 47 2.526 3.813 6.301 1.00 1.21 H new ATOM 0 HB3 ARG A 47 1.605 4.221 4.867 1.00 1.21 H new ATOM 0 HG2 ARG A 47 2.852 6.333 4.616 1.00 1.35 H new ATOM 0 HG3 ARG A 47 3.706 6.044 6.119 1.00 1.35 H new ATOM 0 HD2 ARG A 47 4.374 3.727 5.075 1.00 1.41 H new ATOM 0 HD3 ARG A 47 3.841 4.401 3.547 1.00 1.41 H new ATOM 0 HE ARG A 47 5.580 6.331 4.447 1.00 1.70 H new ATOM 0 HH11 ARG A 47 7.834 6.374 4.244 1.00 2.52 H new ATOM 0 HH12 ARG A 47 8.722 4.892 3.877 1.00 2.52 H new ATOM 0 HH21 ARG A 47 5.855 2.824 3.904 1.00 2.92 H new ATOM 0 HH22 ARG A 47 7.607 2.890 3.684 1.00 2.92 H new ATOM 731 N LEU A 48 -0.881 6.073 5.249 1.00 0.76 N ATOM 732 CA LEU A 48 -1.664 7.077 4.530 1.00 0.71 C ATOM 733 C LEU A 48 -2.791 7.609 5.426 1.00 0.86 C ATOM 734 O LEU A 48 -3.825 8.064 4.940 1.00 1.37 O ATOM 735 CB LEU A 48 -2.209 6.507 3.206 1.00 0.67 C ATOM 736 CG LEU A 48 -1.168 6.141 2.131 1.00 0.69 C ATOM 737 CD1 LEU A 48 -0.284 7.336 1.760 1.00 0.90 C ATOM 738 CD2 LEU A 48 -0.264 4.964 2.508 1.00 0.74 C ATOM 0 H LEU A 48 -1.274 5.132 5.216 1.00 0.76 H new ATOM 0 HA LEU A 48 -1.013 7.913 4.275 1.00 0.71 H new ATOM 0 HB2 LEU A 48 -2.791 5.614 3.434 1.00 0.67 H new ATOM 0 HB3 LEU A 48 -2.897 7.236 2.779 1.00 0.67 H new ATOM 0 HG LEU A 48 -1.769 5.837 1.274 1.00 0.69 H new ATOM 0 HD11 LEU A 48 0.436 7.034 0.999 1.00 0.90 H new ATOM 0 HD12 LEU A 48 -0.906 8.142 1.371 1.00 0.90 H new ATOM 0 HD13 LEU A 48 0.248 7.683 2.645 1.00 0.90 H new ATOM 0 HD21 LEU A 48 0.439 4.771 1.698 1.00 0.74 H new ATOM 0 HD22 LEU A 48 0.287 5.205 3.417 1.00 0.74 H new ATOM 0 HD23 LEU A 48 -0.874 4.077 2.678 1.00 0.74 H new ATOM 750 N ILE A 49 -2.596 7.597 6.748 1.00 1.04 N ATOM 751 CA ILE A 49 -3.508 8.256 7.670 1.00 1.22 C ATOM 752 C ILE A 49 -3.373 9.768 7.468 1.00 1.00 C ATOM 753 O ILE A 49 -4.294 10.422 6.975 1.00 1.23 O ATOM 754 CB ILE A 49 -3.212 7.787 9.109 1.00 1.72 C ATOM 755 CG1 ILE A 49 -3.577 6.299 9.288 1.00 1.52 C ATOM 756 CG2 ILE A 49 -3.939 8.634 10.162 1.00 2.69 C ATOM 757 CD1 ILE A 49 -5.073 5.984 9.189 1.00 2.34 C ATOM 0 H ILE A 49 -1.808 7.133 7.200 1.00 1.04 H new ATOM 0 HA ILE A 49 -4.548 7.992 7.478 1.00 1.22 H new ATOM 0 HB ILE A 49 -2.141 7.916 9.264 1.00 1.72 H new ATOM 0 HG12 ILE A 49 -3.048 5.717 8.534 1.00 1.52 H new ATOM 0 HG13 ILE A 49 -3.214 5.966 10.260 1.00 1.52 H new ATOM 0 HG21 ILE A 49 -3.697 8.263 11.158 1.00 2.69 H new ATOM 0 HG22 ILE A 49 -3.622 9.673 10.075 1.00 2.69 H new ATOM 0 HG23 ILE A 49 -5.015 8.569 10.002 1.00 2.69 H new ATOM 0 HD11 ILE A 49 -5.230 4.914 9.328 1.00 2.34 H new ATOM 0 HD12 ILE A 49 -5.612 6.533 9.961 1.00 2.34 H new ATOM 0 HD13 ILE A 49 -5.443 6.280 8.208 1.00 2.34 H new ATOM 769 N THR A 50 -2.221 10.345 7.804 1.00 1.90 N ATOM 770 CA THR A 50 -2.011 11.787 7.737 1.00 2.07 C ATOM 771 C THR A 50 -1.434 12.201 6.375 1.00 1.83 C ATOM 772 O THR A 50 -0.642 13.134 6.288 1.00 2.47 O ATOM 773 CB THR A 50 -1.105 12.188 8.915 1.00 2.56 C ATOM 774 OG1 THR A 50 -1.514 11.470 10.062 1.00 3.09 O ATOM 775 CG2 THR A 50 -1.167 13.680 9.257 1.00 3.44 C ATOM 0 H THR A 50 -1.407 9.824 8.130 1.00 1.90 H new ATOM 0 HA THR A 50 -2.959 12.317 7.824 1.00 2.07 H new ATOM 0 HB THR A 50 -0.082 11.959 8.615 1.00 2.56 H new ATOM 0 HG1 THR A 50 -0.944 11.714 10.821 1.00 3.09 H new ATOM 0 HG21 THR A 50 -0.503 13.889 10.096 1.00 3.44 H new ATOM 0 HG22 THR A 50 -0.853 14.265 8.392 1.00 3.44 H new ATOM 0 HG23 THR A 50 -2.188 13.949 9.526 1.00 3.44 H new ATOM 783 N ASN A 51 -1.828 11.533 5.285 1.00 1.10 N ATOM 784 CA ASN A 51 -1.434 11.922 3.934 1.00 0.89 C ATOM 785 C ASN A 51 -2.415 11.290 2.948 1.00 0.83 C ATOM 786 O ASN A 51 -2.987 10.254 3.261 1.00 1.10 O ATOM 787 CB ASN A 51 -0.008 11.426 3.645 1.00 0.99 C ATOM 788 CG ASN A 51 0.547 11.987 2.340 1.00 1.23 C ATOM 789 OD1 ASN A 51 -0.041 12.871 1.723 1.00 1.54 O ATOM 790 ND2 ASN A 51 1.683 11.478 1.891 1.00 1.93 N ATOM 0 H ASN A 51 -2.428 10.709 5.319 1.00 1.10 H new ATOM 0 HA ASN A 51 -1.451 13.007 3.835 1.00 0.89 H new ATOM 0 HB2 ASN A 51 0.647 11.711 4.468 1.00 0.99 H new ATOM 0 HB3 ASN A 51 -0.007 10.337 3.599 1.00 0.99 H new ATOM 0 HD21 ASN A 51 2.085 11.820 1.018 1.00 1.93 H new ATOM 0 HD22 ASN A 51 2.157 10.744 2.418 1.00 1.93 H new ATOM 797 N LYS A 52 -2.599 11.862 1.756 1.00 0.82 N ATOM 798 CA LYS A 52 -3.244 11.196 0.633 1.00 0.80 C ATOM 799 C LYS A 52 -2.528 11.672 -0.620 1.00 0.78 C ATOM 800 O LYS A 52 -3.048 12.504 -1.353 1.00 1.04 O ATOM 801 CB LYS A 52 -4.755 11.499 0.551 1.00 1.09 C ATOM 802 CG LYS A 52 -5.574 10.684 1.562 1.00 2.71 C ATOM 803 CD LYS A 52 -5.885 11.467 2.840 1.00 2.84 C ATOM 804 CE LYS A 52 -5.998 10.472 3.998 1.00 4.73 C ATOM 805 NZ LYS A 52 -6.242 11.137 5.292 1.00 5.41 N ATOM 0 H LYS A 52 -2.298 12.814 1.546 1.00 0.82 H new ATOM 0 HA LYS A 52 -3.171 10.115 0.752 1.00 0.80 H new ATOM 0 HB2 LYS A 52 -4.919 12.562 0.728 1.00 1.09 H new ATOM 0 HB3 LYS A 52 -5.111 11.285 -0.457 1.00 1.09 H new ATOM 0 HG2 LYS A 52 -6.508 10.370 1.097 1.00 2.71 H new ATOM 0 HG3 LYS A 52 -5.026 9.778 1.820 1.00 2.71 H new ATOM 0 HD2 LYS A 52 -5.099 12.195 3.040 1.00 2.84 H new ATOM 0 HD3 LYS A 52 -6.814 12.025 2.727 1.00 2.84 H new ATOM 0 HE2 LYS A 52 -6.809 9.773 3.794 1.00 4.73 H new ATOM 0 HE3 LYS A 52 -5.080 9.887 4.061 1.00 4.73 H new ATOM 0 HZ1 LYS A 52 -5.624 10.722 6.018 1.00 5.41 H new ATOM 0 HZ2 LYS A 52 -6.039 12.153 5.204 1.00 5.41 H new ATOM 0 HZ3 LYS A 52 -7.236 11.006 5.568 1.00 5.41 H new ATOM 819 N LYS A 53 -1.324 11.175 -0.880 1.00 0.65 N ATOM 820 CA LYS A 53 -0.634 11.476 -2.130 1.00 0.76 C ATOM 821 C LYS A 53 0.432 10.413 -2.355 1.00 0.72 C ATOM 822 O LYS A 53 0.880 9.801 -1.388 1.00 0.76 O ATOM 823 CB LYS A 53 -0.038 12.896 -2.109 1.00 0.98 C ATOM 824 CG LYS A 53 -0.575 13.730 -3.284 1.00 2.96 C ATOM 825 CD LYS A 53 -0.367 15.236 -3.059 1.00 3.35 C ATOM 826 CE LYS A 53 -1.663 15.950 -2.649 1.00 5.01 C ATOM 827 NZ LYS A 53 -2.343 15.320 -1.501 1.00 5.64 N ATOM 0 H LYS A 53 -0.807 10.565 -0.246 1.00 0.65 H new ATOM 0 HA LYS A 53 -1.340 11.456 -2.960 1.00 0.76 H new ATOM 0 HB2 LYS A 53 -0.285 13.385 -1.167 1.00 0.98 H new ATOM 0 HB3 LYS A 53 1.049 12.840 -2.164 1.00 0.98 H new ATOM 0 HG2 LYS A 53 -0.073 13.427 -4.203 1.00 2.96 H new ATOM 0 HG3 LYS A 53 -1.637 13.526 -3.419 1.00 2.96 H new ATOM 0 HD2 LYS A 53 0.387 15.385 -2.286 1.00 3.35 H new ATOM 0 HD3 LYS A 53 0.020 15.687 -3.973 1.00 3.35 H new ATOM 0 HE2 LYS A 53 -1.435 16.987 -2.402 1.00 5.01 H new ATOM 0 HE3 LYS A 53 -2.344 15.967 -3.500 1.00 5.01 H new ATOM 0 HZ1 LYS A 53 -2.775 16.056 -0.907 1.00 5.64 H new ATOM 0 HZ2 LYS A 53 -3.082 14.675 -1.847 1.00 5.64 H new ATOM 0 HZ3 LYS A 53 -1.651 14.784 -0.939 1.00 5.64 H new ATOM 841 N CYS A 54 0.811 10.187 -3.613 1.00 0.82 N ATOM 842 CA CYS A 54 1.788 9.177 -3.993 1.00 0.87 C ATOM 843 C CYS A 54 3.173 9.847 -3.971 1.00 0.90 C ATOM 844 O CYS A 54 3.412 10.719 -4.801 1.00 1.00 O ATOM 845 CB CYS A 54 1.413 8.734 -5.421 1.00 1.10 C ATOM 846 SG CYS A 54 2.320 7.224 -5.926 1.00 1.46 S ATOM 0 H CYS A 54 0.440 10.711 -4.406 1.00 0.82 H new ATOM 0 HA CYS A 54 1.803 8.315 -3.326 1.00 0.87 H new ATOM 0 HB2 CYS A 54 0.340 8.548 -5.474 1.00 1.10 H new ATOM 0 HB3 CYS A 54 1.632 9.540 -6.121 1.00 1.10 H new ATOM 0 HG CYS A 54 2.997 7.466 -7.009 1.00 1.46 H new ATOM 851 N PRO A 55 4.102 9.500 -3.060 1.00 1.25 N ATOM 852 CA PRO A 55 5.422 10.125 -2.988 1.00 1.53 C ATOM 853 C PRO A 55 6.405 9.450 -3.955 1.00 1.55 C ATOM 854 O PRO A 55 7.513 9.081 -3.573 1.00 2.70 O ATOM 855 CB PRO A 55 5.835 9.947 -1.523 1.00 2.36 C ATOM 856 CG PRO A 55 5.245 8.578 -1.185 1.00 2.44 C ATOM 857 CD PRO A 55 3.914 8.592 -1.939 1.00 1.78 C ATOM 0 HA PRO A 55 5.414 11.174 -3.283 1.00 1.53 H new ATOM 0 HB2 PRO A 55 6.918 9.965 -1.400 1.00 2.36 H new ATOM 0 HB3 PRO A 55 5.429 10.734 -0.887 1.00 2.36 H new ATOM 0 HG2 PRO A 55 5.891 7.765 -1.518 1.00 2.44 H new ATOM 0 HG3 PRO A 55 5.102 8.452 -0.112 1.00 2.44 H new ATOM 0 HD2 PRO A 55 3.650 7.593 -2.285 1.00 1.78 H new ATOM 0 HD3 PRO A 55 3.103 8.930 -1.294 1.00 1.78 H new ATOM 865 N ILE A 56 5.988 9.272 -5.208 1.00 1.47 N ATOM 866 CA ILE A 56 6.726 8.595 -6.275 1.00 1.60 C ATOM 867 C ILE A 56 6.160 9.122 -7.588 1.00 1.48 C ATOM 868 O ILE A 56 6.877 9.611 -8.456 1.00 2.30 O ATOM 869 CB ILE A 56 6.518 7.058 -6.217 1.00 2.46 C ATOM 870 CG1 ILE A 56 7.155 6.350 -5.008 1.00 3.57 C ATOM 871 CG2 ILE A 56 7.024 6.370 -7.498 1.00 2.73 C ATOM 872 CD1 ILE A 56 8.688 6.359 -5.024 1.00 3.73 C ATOM 0 H ILE A 56 5.080 9.613 -5.523 1.00 1.47 H new ATOM 0 HA ILE A 56 7.794 8.787 -6.174 1.00 1.60 H new ATOM 0 HB ILE A 56 5.438 6.955 -6.114 1.00 2.46 H new ATOM 0 HG12 ILE A 56 6.807 6.830 -4.093 1.00 3.57 H new ATOM 0 HG13 ILE A 56 6.807 5.317 -4.978 1.00 3.57 H new ATOM 0 HG21 ILE A 56 6.862 5.295 -7.422 1.00 2.73 H new ATOM 0 HG22 ILE A 56 6.480 6.759 -8.359 1.00 2.73 H new ATOM 0 HG23 ILE A 56 8.089 6.569 -7.622 1.00 2.73 H new ATOM 0 HD11 ILE A 56 9.064 5.842 -4.141 1.00 3.73 H new ATOM 0 HD12 ILE A 56 9.045 5.853 -5.921 1.00 3.73 H new ATOM 0 HD13 ILE A 56 9.046 7.389 -5.022 1.00 3.73 H new ATOM 884 N CYS A 57 4.847 8.947 -7.713 1.00 1.07 N ATOM 885 CA CYS A 57 3.973 9.357 -8.774 1.00 1.18 C ATOM 886 C CYS A 57 3.485 10.748 -8.322 1.00 1.31 C ATOM 887 O CYS A 57 4.181 11.452 -7.592 1.00 2.85 O ATOM 888 CB CYS A 57 2.898 8.229 -8.910 1.00 1.18 C ATOM 889 SG CYS A 57 2.701 7.204 -7.389 1.00 1.31 S ATOM 0 H CYS A 57 4.326 8.459 -6.984 1.00 1.07 H new ATOM 0 HA CYS A 57 4.390 9.468 -9.775 1.00 1.18 H new ATOM 0 HB2 CYS A 57 1.938 8.682 -9.159 1.00 1.18 H new ATOM 0 HB3 CYS A 57 3.169 7.580 -9.742 1.00 1.18 H new ATOM 0 HG CYS A 57 3.191 7.843 -6.369 1.00 1.31 H new ATOM 894 N ARG A 58 2.314 11.189 -8.766 1.00 1.48 N ATOM 895 CA ARG A 58 1.735 12.458 -8.328 1.00 1.39 C ATOM 896 C ARG A 58 0.230 12.383 -8.519 1.00 1.33 C ATOM 897 O ARG A 58 -0.328 12.989 -9.427 1.00 1.72 O ATOM 898 CB ARG A 58 2.333 13.646 -9.104 1.00 1.71 C ATOM 899 CG ARG A 58 2.001 14.963 -8.386 1.00 2.12 C ATOM 900 CD ARG A 58 2.267 16.172 -9.292 1.00 2.51 C ATOM 901 NE ARG A 58 2.873 17.291 -8.553 1.00 2.66 N ATOM 902 CZ ARG A 58 3.194 18.477 -9.086 1.00 3.26 C ATOM 903 NH1 ARG A 58 3.864 19.376 -8.365 1.00 3.56 N ATOM 904 NH2 ARG A 58 2.848 18.759 -10.343 1.00 3.88 N ATOM 0 H ARG A 58 1.739 10.681 -9.438 1.00 1.48 H new ATOM 0 HA ARG A 58 1.969 12.623 -7.276 1.00 1.39 H new ATOM 0 HB2 ARG A 58 3.414 13.530 -9.187 1.00 1.71 H new ATOM 0 HB3 ARG A 58 1.936 13.665 -10.119 1.00 1.71 H new ATOM 0 HG2 ARG A 58 0.955 14.959 -8.079 1.00 2.12 H new ATOM 0 HG3 ARG A 58 2.600 15.046 -7.479 1.00 2.12 H new ATOM 0 HD2 ARG A 58 2.927 15.876 -10.107 1.00 2.51 H new ATOM 0 HD3 ARG A 58 1.331 16.500 -9.743 1.00 2.51 H new ATOM 0 HE ARG A 58 3.063 17.153 -7.560 1.00 2.66 H new ATOM 0 HH11 ARG A 58 4.133 19.161 -7.405 1.00 3.56 H new ATOM 0 HH12 ARG A 58 4.107 20.278 -8.773 1.00 3.56 H new ATOM 0 HH21 ARG A 58 2.339 18.071 -10.898 1.00 3.88 H new ATOM 0 HH22 ARG A 58 3.092 19.662 -10.749 1.00 3.88 H new ATOM 918 N VAL A 59 -0.420 11.604 -7.667 1.00 1.07 N ATOM 919 CA VAL A 59 -1.851 11.390 -7.709 1.00 1.05 C ATOM 920 C VAL A 59 -2.302 11.428 -6.256 1.00 0.91 C ATOM 921 O VAL A 59 -1.608 10.905 -5.378 1.00 0.82 O ATOM 922 CB VAL A 59 -2.138 10.046 -8.407 1.00 1.01 C ATOM 923 CG1 VAL A 59 -3.590 9.586 -8.258 1.00 1.24 C ATOM 924 CG2 VAL A 59 -1.814 10.124 -9.904 1.00 1.19 C ATOM 0 H VAL A 59 0.045 11.096 -6.915 1.00 1.07 H new ATOM 0 HA VAL A 59 -2.395 12.142 -8.280 1.00 1.05 H new ATOM 0 HB VAL A 59 -1.495 9.320 -7.910 1.00 1.01 H new ATOM 0 HG11 VAL A 59 -3.725 8.634 -8.772 1.00 1.24 H new ATOM 0 HG12 VAL A 59 -3.826 9.464 -7.201 1.00 1.24 H new ATOM 0 HG13 VAL A 59 -4.254 10.331 -8.695 1.00 1.24 H new ATOM 0 HG21 VAL A 59 -2.025 9.163 -10.373 1.00 1.19 H new ATOM 0 HG22 VAL A 59 -2.426 10.897 -10.369 1.00 1.19 H new ATOM 0 HG23 VAL A 59 -0.760 10.368 -10.036 1.00 1.19 H new ATOM 934 N ASP A 60 -3.429 12.086 -5.995 1.00 0.92 N ATOM 935 CA ASP A 60 -4.064 12.036 -4.692 1.00 0.85 C ATOM 936 C ASP A 60 -4.668 10.647 -4.541 1.00 0.80 C ATOM 937 O ASP A 60 -5.382 10.165 -5.414 1.00 0.89 O ATOM 938 CB ASP A 60 -5.114 13.143 -4.548 1.00 0.97 C ATOM 939 CG ASP A 60 -4.434 14.464 -4.188 1.00 1.44 C ATOM 940 OD1 ASP A 60 -3.892 15.118 -5.103 1.00 1.94 O ATOM 941 OD2 ASP A 60 -4.377 14.777 -2.976 1.00 2.77 O ATOM 0 H ASP A 60 -3.920 12.663 -6.678 1.00 0.92 H new ATOM 0 HA ASP A 60 -3.338 12.211 -3.898 1.00 0.85 H new ATOM 0 HB2 ASP A 60 -5.669 13.252 -5.479 1.00 0.97 H new ATOM 0 HB3 ASP A 60 -5.835 12.874 -3.776 1.00 0.97 H new ATOM 946 N ILE A 61 -4.331 9.974 -3.442 1.00 0.70 N ATOM 947 CA ILE A 61 -4.765 8.614 -3.174 1.00 0.69 C ATOM 948 C ILE A 61 -6.248 8.600 -2.800 1.00 0.78 C ATOM 949 O ILE A 61 -6.914 7.571 -2.912 1.00 0.86 O ATOM 950 CB ILE A 61 -3.881 8.052 -2.048 1.00 0.63 C ATOM 951 CG1 ILE A 61 -2.384 8.236 -2.315 1.00 0.62 C ATOM 952 CG2 ILE A 61 -4.139 6.572 -1.809 1.00 0.61 C ATOM 953 CD1 ILE A 61 -1.977 7.773 -3.702 1.00 0.62 C ATOM 0 H ILE A 61 -3.742 10.367 -2.708 1.00 0.70 H new ATOM 0 HA ILE A 61 -4.658 7.987 -4.059 1.00 0.69 H new ATOM 0 HB ILE A 61 -4.156 8.627 -1.164 1.00 0.63 H new ATOM 0 HG12 ILE A 61 -2.124 9.288 -2.196 1.00 0.62 H new ATOM 0 HG13 ILE A 61 -1.815 7.681 -1.569 1.00 0.62 H new ATOM 0 HG21 ILE A 61 -3.494 6.215 -1.006 1.00 0.61 H new ATOM 0 HG22 ILE A 61 -5.182 6.425 -1.529 1.00 0.61 H new ATOM 0 HG23 ILE A 61 -3.926 6.014 -2.721 1.00 0.61 H new ATOM 0 HD11 ILE A 61 -0.906 7.926 -3.837 1.00 0.62 H new ATOM 0 HD12 ILE A 61 -2.209 6.714 -3.815 1.00 0.62 H new ATOM 0 HD13 ILE A 61 -2.523 8.346 -4.452 1.00 0.62 H new ATOM 965 N GLU A 62 -6.754 9.737 -2.324 1.00 0.86 N ATOM 966 CA GLU A 62 -8.164 9.919 -2.030 1.00 1.02 C ATOM 967 C GLU A 62 -8.953 9.779 -3.331 1.00 1.79 C ATOM 968 O GLU A 62 -8.767 10.561 -4.260 1.00 2.47 O ATOM 969 CB GLU A 62 -8.379 11.278 -1.341 1.00 1.85 C ATOM 970 CG GLU A 62 -9.791 11.442 -0.759 1.00 2.11 C ATOM 971 CD GLU A 62 -10.851 11.829 -1.793 1.00 3.61 C ATOM 972 OE1 GLU A 62 -11.042 13.049 -1.990 1.00 4.63 O ATOM 973 OE2 GLU A 62 -11.467 10.891 -2.348 1.00 4.57 O ATOM 0 H GLU A 62 -6.186 10.562 -2.132 1.00 0.86 H new ATOM 0 HA GLU A 62 -8.524 9.158 -1.338 1.00 1.02 H new ATOM 0 HB2 GLU A 62 -7.647 11.393 -0.541 1.00 1.85 H new ATOM 0 HB3 GLU A 62 -8.194 12.076 -2.060 1.00 1.85 H new ATOM 0 HG2 GLU A 62 -10.087 10.507 -0.283 1.00 2.11 H new ATOM 0 HG3 GLU A 62 -9.765 12.203 0.021 1.00 2.11 H new