USER MOD reduce.3.24.130724 H: found=0, std=0, add=414, rem=0, adj=11 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 -155:sc= -1.16! USER MOD Set 1.2: A 20 CYS SG : rot -23:sc= 0.377! USER MOD Set 1.3: A 22 SER OG : rot -70:sc= 0.594 USER MOD Set 1.4: A 40 HIS : no HE2:sc= -0.157 K(o=-0.15,f=-5.1) USER MOD Set 1.5: A 43 CYS SG : rot 173:sc= 0.194 USER MOD Single : A 13 THR OG1 : rot 64:sc= 0.572 USER MOD Single : A 16 LYS NZ :NH3+ -173:sc=-0.000162 (180deg=-0.0782) USER MOD Single : A 18 THR OG1 : rot -127:sc= -0.0336 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HE2:sc= 0.00254 K(o=0.0025,f=-0.5) USER MOD Single : A 41 GLN : amide:sc= -0.781 K(o=-0.78,f=-5.9!) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 50 THR OG1 : rot -46:sc= 0.0338 USER MOD Single : A 51 ASN : amide:sc= -0.253 K(o=-0.25,f=-3.4!) USER MOD Single : A 52 LYS NZ :NH3+ -137:sc= 1.26 (180deg=-0.681) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 159 N ASP A 12 8.300 -10.311 -6.299 1.00 1.62 N ATOM 160 CA ASP A 12 8.628 -8.912 -6.527 1.00 1.62 C ATOM 161 C ASP A 12 7.344 -8.107 -6.623 1.00 1.55 C ATOM 162 O ASP A 12 6.473 -8.447 -7.411 1.00 1.95 O ATOM 163 CB ASP A 12 9.504 -8.713 -7.768 1.00 1.91 C ATOM 164 CG ASP A 12 10.013 -7.271 -7.805 1.00 2.20 C ATOM 165 OD1 ASP A 12 10.635 -6.895 -8.819 1.00 2.88 O ATOM 166 OD2 ASP A 12 9.766 -6.555 -6.802 1.00 2.96 O ATOM 0 HA ASP A 12 9.217 -8.556 -5.682 1.00 1.62 H new ATOM 0 HB2 ASP A 12 10.345 -9.407 -7.748 1.00 1.91 H new ATOM 0 HB3 ASP A 12 8.932 -8.931 -8.670 1.00 1.91 H new ATOM 171 N THR A 13 7.229 -7.085 -5.770 1.00 1.35 N ATOM 172 CA THR A 13 6.118 -6.144 -5.639 1.00 1.25 C ATOM 173 C THR A 13 4.724 -6.763 -5.880 1.00 1.20 C ATOM 174 O THR A 13 3.823 -6.081 -6.357 1.00 1.27 O ATOM 175 CB THR A 13 6.426 -4.930 -6.534 1.00 1.46 C ATOM 176 OG1 THR A 13 7.789 -4.569 -6.396 1.00 1.98 O ATOM 177 CG2 THR A 13 5.659 -3.663 -6.133 1.00 1.79 C ATOM 0 H THR A 13 7.971 -6.880 -5.101 1.00 1.35 H new ATOM 0 HA THR A 13 6.046 -5.822 -4.600 1.00 1.25 H new ATOM 0 HB THR A 13 6.146 -5.242 -7.540 1.00 1.46 H new ATOM 0 HG1 THR A 13 8.356 -5.302 -6.715 1.00 1.98 H new ATOM 0 HG21 THR A 13 5.925 -2.848 -6.806 1.00 1.79 H new ATOM 0 HG22 THR A 13 4.587 -3.851 -6.197 1.00 1.79 H new ATOM 0 HG23 THR A 13 5.919 -3.388 -5.111 1.00 1.79 H new ATOM 185 N GLU A 14 4.513 -8.027 -5.498 1.00 1.19 N ATOM 186 CA GLU A 14 3.228 -8.698 -5.661 1.00 1.23 C ATOM 187 C GLU A 14 2.377 -8.451 -4.415 1.00 1.04 C ATOM 188 O GLU A 14 1.351 -7.784 -4.493 1.00 1.20 O ATOM 189 CB GLU A 14 3.434 -10.198 -5.927 1.00 1.51 C ATOM 190 CG GLU A 14 3.600 -10.549 -7.412 1.00 1.22 C ATOM 191 CD GLU A 14 2.273 -10.522 -8.182 1.00 2.47 C ATOM 192 OE1 GLU A 14 1.650 -9.439 -8.229 1.00 3.67 O ATOM 193 OE2 GLU A 14 1.905 -11.579 -8.746 1.00 3.38 O ATOM 0 H GLU A 14 5.231 -8.610 -5.068 1.00 1.19 H new ATOM 0 HA GLU A 14 2.702 -8.292 -6.525 1.00 1.23 H new ATOM 0 HB2 GLU A 14 4.316 -10.536 -5.383 1.00 1.51 H new ATOM 0 HB3 GLU A 14 2.583 -10.748 -5.527 1.00 1.51 H new ATOM 0 HG2 GLU A 14 4.295 -9.846 -7.871 1.00 1.22 H new ATOM 0 HG3 GLU A 14 4.045 -11.540 -7.499 1.00 1.22 H new ATOM 200 N GLU A 15 2.797 -8.944 -3.244 1.00 0.87 N ATOM 201 CA GLU A 15 1.998 -8.814 -2.023 1.00 0.76 C ATOM 202 C GLU A 15 2.891 -8.450 -0.838 1.00 0.62 C ATOM 203 O GLU A 15 2.899 -9.106 0.208 1.00 0.69 O ATOM 204 CB GLU A 15 1.186 -10.090 -1.772 1.00 0.89 C ATOM 205 CG GLU A 15 2.061 -11.345 -1.649 1.00 2.13 C ATOM 206 CD GLU A 15 2.123 -12.122 -2.956 1.00 2.80 C ATOM 207 OE1 GLU A 15 3.214 -12.090 -3.568 1.00 4.18 O ATOM 208 OE2 GLU A 15 1.081 -12.709 -3.322 1.00 3.10 O ATOM 0 H GLU A 15 3.682 -9.435 -3.118 1.00 0.87 H new ATOM 0 HA GLU A 15 1.283 -8.001 -2.149 1.00 0.76 H new ATOM 0 HB2 GLU A 15 0.604 -9.969 -0.859 1.00 0.89 H new ATOM 0 HB3 GLU A 15 0.476 -10.228 -2.587 1.00 0.89 H new ATOM 0 HG2 GLU A 15 3.069 -11.057 -1.349 1.00 2.13 H new ATOM 0 HG3 GLU A 15 1.666 -11.988 -0.863 1.00 2.13 H new ATOM 215 N LYS A 16 3.658 -7.370 -1.000 1.00 0.57 N ATOM 216 CA LYS A 16 4.651 -6.972 -0.015 1.00 0.56 C ATOM 217 C LYS A 16 4.283 -5.590 0.506 1.00 0.55 C ATOM 218 O LYS A 16 4.313 -4.616 -0.243 1.00 0.61 O ATOM 219 CB LYS A 16 6.062 -7.065 -0.621 1.00 0.71 C ATOM 220 CG LYS A 16 6.297 -8.479 -1.191 1.00 0.77 C ATOM 221 CD LYS A 16 7.768 -8.847 -1.430 1.00 0.97 C ATOM 222 CE LYS A 16 8.308 -8.121 -2.658 1.00 1.11 C ATOM 223 NZ LYS A 16 9.685 -8.565 -3.005 1.00 1.31 N ATOM 0 H LYS A 16 3.605 -6.755 -1.812 1.00 0.57 H new ATOM 0 HA LYS A 16 4.660 -7.646 0.841 1.00 0.56 H new ATOM 0 HB2 LYS A 16 6.178 -6.322 -1.410 1.00 0.71 H new ATOM 0 HB3 LYS A 16 6.810 -6.842 0.140 1.00 0.71 H new ATOM 0 HG2 LYS A 16 5.863 -9.207 -0.506 1.00 0.77 H new ATOM 0 HG3 LYS A 16 5.758 -8.568 -2.134 1.00 0.77 H new ATOM 0 HD2 LYS A 16 8.362 -8.584 -0.555 1.00 0.97 H new ATOM 0 HD3 LYS A 16 7.862 -9.924 -1.567 1.00 0.97 H new ATOM 0 HE2 LYS A 16 7.645 -8.298 -3.505 1.00 1.11 H new ATOM 0 HE3 LYS A 16 8.309 -7.047 -2.473 1.00 1.11 H new ATOM 0 HZ1 LYS A 16 10.060 -7.967 -3.769 1.00 1.31 H new ATOM 0 HZ2 LYS A 16 10.297 -8.483 -2.168 1.00 1.31 H new ATOM 0 HZ3 LYS A 16 9.661 -9.556 -3.321 1.00 1.31 H new ATOM 237 N CYS A 17 3.894 -5.510 1.780 1.00 0.54 N ATOM 238 CA CYS A 17 3.533 -4.255 2.412 1.00 0.60 C ATOM 239 C CYS A 17 4.832 -3.495 2.635 1.00 0.67 C ATOM 240 O CYS A 17 5.699 -3.929 3.392 1.00 0.80 O ATOM 241 CB CYS A 17 2.856 -4.542 3.755 1.00 0.67 C ATOM 242 SG CYS A 17 2.291 -3.023 4.570 1.00 0.90 S ATOM 0 H CYS A 17 3.823 -6.319 2.397 1.00 0.54 H new ATOM 0 HA CYS A 17 2.843 -3.677 1.797 1.00 0.60 H new ATOM 0 HB2 CYS A 17 2.006 -5.207 3.598 1.00 0.67 H new ATOM 0 HB3 CYS A 17 3.554 -5.066 4.408 1.00 0.67 H new ATOM 0 HG CYS A 17 2.219 -3.220 5.853 1.00 0.90 H new ATOM 247 N THR A 18 4.969 -2.334 2.006 1.00 0.65 N ATOM 248 CA THR A 18 6.173 -1.544 2.179 1.00 0.73 C ATOM 249 C THR A 18 5.931 -0.497 3.275 1.00 0.69 C ATOM 250 O THR A 18 6.845 0.225 3.656 1.00 0.77 O ATOM 251 CB THR A 18 6.568 -0.966 0.817 1.00 0.87 C ATOM 252 OG1 THR A 18 5.466 -0.251 0.308 1.00 0.93 O ATOM 253 CG2 THR A 18 6.931 -2.081 -0.187 1.00 0.98 C ATOM 0 H THR A 18 4.272 -1.927 1.382 1.00 0.65 H new ATOM 0 HA THR A 18 7.019 -2.141 2.520 1.00 0.73 H new ATOM 0 HB THR A 18 7.440 -0.325 0.949 1.00 0.87 H new ATOM 0 HG1 THR A 18 5.264 -0.563 -0.599 1.00 0.93 H new ATOM 0 HG21 THR A 18 7.206 -1.635 -1.143 1.00 0.98 H new ATOM 0 HG22 THR A 18 7.771 -2.659 0.199 1.00 0.98 H new ATOM 0 HG23 THR A 18 6.073 -2.738 -0.327 1.00 0.98 H new ATOM 261 N ILE A 19 4.712 -0.451 3.832 1.00 0.83 N ATOM 262 CA ILE A 19 4.349 0.434 4.927 1.00 0.84 C ATOM 263 C ILE A 19 4.926 -0.122 6.226 1.00 0.97 C ATOM 264 O ILE A 19 5.718 0.540 6.889 1.00 1.09 O ATOM 265 CB ILE A 19 2.827 0.578 5.029 1.00 0.68 C ATOM 266 CG1 ILE A 19 2.242 0.836 3.631 1.00 0.58 C ATOM 267 CG2 ILE A 19 2.519 1.701 6.027 1.00 0.86 C ATOM 268 CD1 ILE A 19 0.923 1.575 3.671 1.00 0.61 C ATOM 0 H ILE A 19 3.942 -1.043 3.521 1.00 0.83 H new ATOM 0 HA ILE A 19 4.762 1.426 4.741 1.00 0.84 H new ATOM 0 HB ILE A 19 2.360 -0.335 5.398 1.00 0.68 H new ATOM 0 HG12 ILE A 19 2.958 1.412 3.044 1.00 0.58 H new ATOM 0 HG13 ILE A 19 2.103 -0.116 3.119 1.00 0.58 H new ATOM 0 HG21 ILE A 19 1.439 1.822 6.116 1.00 0.86 H new ATOM 0 HG22 ILE A 19 2.938 1.447 7.001 1.00 0.86 H new ATOM 0 HG23 ILE A 19 2.961 2.633 5.674 1.00 0.86 H new ATOM 0 HD11 ILE A 19 0.560 1.728 2.654 1.00 0.61 H new ATOM 0 HD12 ILE A 19 0.195 0.989 4.232 1.00 0.61 H new ATOM 0 HD13 ILE A 19 1.062 2.541 4.155 1.00 0.61 H new ATOM 280 N CYS A 20 4.513 -1.342 6.587 1.00 0.98 N ATOM 281 CA CYS A 20 4.963 -2.033 7.787 1.00 1.14 C ATOM 282 C CYS A 20 6.168 -2.922 7.461 1.00 1.19 C ATOM 283 O CYS A 20 6.496 -3.813 8.241 1.00 1.32 O ATOM 284 CB CYS A 20 3.798 -2.874 8.342 1.00 1.17 C ATOM 285 SG CYS A 20 3.157 -4.089 7.138 1.00 1.39 S ATOM 0 H CYS A 20 3.844 -1.882 6.038 1.00 0.98 H new ATOM 0 HA CYS A 20 5.273 -1.308 8.540 1.00 1.14 H new ATOM 0 HB2 CYS A 20 4.131 -3.399 9.237 1.00 1.17 H new ATOM 0 HB3 CYS A 20 2.989 -2.209 8.644 1.00 1.17 H new ATOM 0 HG CYS A 20 3.457 -3.705 5.933 1.00 1.39 H new ATOM 290 N LEU A 21 6.832 -2.678 6.323 1.00 1.18 N ATOM 291 CA LEU A 21 8.058 -3.338 5.897 1.00 1.29 C ATOM 292 C LEU A 21 7.996 -4.856 6.108 1.00 1.31 C ATOM 293 O LEU A 21 8.910 -5.444 6.682 1.00 1.56 O ATOM 294 CB LEU A 21 9.252 -2.693 6.626 1.00 1.47 C ATOM 295 CG LEU A 21 9.409 -1.188 6.344 1.00 1.73 C ATOM 296 CD1 LEU A 21 10.423 -0.583 7.319 1.00 2.10 C ATOM 297 CD2 LEU A 21 9.891 -0.938 4.912 1.00 2.16 C ATOM 0 H LEU A 21 6.509 -1.983 5.650 1.00 1.18 H new ATOM 0 HA LEU A 21 8.186 -3.198 4.824 1.00 1.29 H new ATOM 0 HB2 LEU A 21 9.135 -2.842 7.699 1.00 1.47 H new ATOM 0 HB3 LEU A 21 10.167 -3.206 6.331 1.00 1.47 H new ATOM 0 HG LEU A 21 8.433 -0.720 6.472 1.00 1.73 H new ATOM 0 HD11 LEU A 21 10.532 0.482 7.116 1.00 2.10 H new ATOM 0 HD12 LEU A 21 10.073 -0.724 8.342 1.00 2.10 H new ATOM 0 HD13 LEU A 21 11.387 -1.076 7.194 1.00 2.10 H new ATOM 0 HD21 LEU A 21 9.992 0.134 4.744 1.00 2.16 H new ATOM 0 HD22 LEU A 21 10.857 -1.421 4.764 1.00 2.16 H new ATOM 0 HD23 LEU A 21 9.168 -1.349 4.208 1.00 2.16 H new ATOM 309 N SER A 22 6.934 -5.508 5.631 1.00 1.10 N ATOM 310 CA SER A 22 6.817 -6.956 5.737 1.00 1.17 C ATOM 311 C SER A 22 5.943 -7.520 4.622 1.00 0.85 C ATOM 312 O SER A 22 5.082 -6.842 4.066 1.00 0.66 O ATOM 313 CB SER A 22 6.293 -7.353 7.122 1.00 1.39 C ATOM 314 OG SER A 22 5.326 -6.447 7.608 1.00 1.40 O ATOM 0 H SER A 22 6.146 -5.054 5.169 1.00 1.10 H new ATOM 0 HA SER A 22 7.810 -7.390 5.619 1.00 1.17 H new ATOM 0 HB2 SER A 22 5.859 -8.352 7.071 1.00 1.39 H new ATOM 0 HB3 SER A 22 7.126 -7.402 7.823 1.00 1.39 H new ATOM 0 HG SER A 22 5.759 -5.598 7.837 1.00 1.40 H new ATOM 320 N ILE A 23 6.200 -8.770 4.255 1.00 0.90 N ATOM 321 CA ILE A 23 5.444 -9.474 3.240 1.00 0.74 C ATOM 322 C ILE A 23 4.179 -10.052 3.885 1.00 0.72 C ATOM 323 O ILE A 23 4.106 -10.155 5.108 1.00 0.88 O ATOM 324 CB ILE A 23 6.367 -10.521 2.597 1.00 0.88 C ATOM 325 CG1 ILE A 23 7.536 -9.831 1.866 1.00 1.32 C ATOM 326 CG2 ILE A 23 5.612 -11.354 1.561 1.00 0.71 C ATOM 327 CD1 ILE A 23 8.738 -9.384 2.698 1.00 1.06 C ATOM 0 H ILE A 23 6.951 -9.326 4.663 1.00 0.90 H new ATOM 0 HA ILE A 23 5.104 -8.820 2.437 1.00 0.74 H new ATOM 0 HB ILE A 23 6.735 -11.160 3.400 1.00 0.88 H new ATOM 0 HG12 ILE A 23 7.898 -10.513 1.096 1.00 1.32 H new ATOM 0 HG13 ILE A 23 7.139 -8.954 1.354 1.00 1.32 H new ATOM 0 HG21 ILE A 23 6.288 -12.087 1.121 1.00 0.71 H new ATOM 0 HG22 ILE A 23 4.782 -11.870 2.044 1.00 0.71 H new ATOM 0 HG23 ILE A 23 5.227 -10.700 0.779 1.00 0.71 H new ATOM 0 HD11 ILE A 23 9.477 -8.917 2.047 1.00 1.06 H new ATOM 0 HD12 ILE A 23 8.412 -8.667 3.452 1.00 1.06 H new ATOM 0 HD13 ILE A 23 9.183 -10.250 3.189 1.00 1.06 H new ATOM 339 N LEU A 24 3.172 -10.377 3.067 1.00 0.64 N ATOM 340 CA LEU A 24 1.837 -10.753 3.517 1.00 0.76 C ATOM 341 C LEU A 24 1.539 -12.206 3.161 1.00 0.82 C ATOM 342 O LEU A 24 1.529 -13.068 4.032 1.00 0.94 O ATOM 343 CB LEU A 24 0.800 -9.802 2.900 1.00 0.85 C ATOM 344 CG LEU A 24 1.151 -8.326 3.066 1.00 0.82 C ATOM 345 CD1 LEU A 24 0.105 -7.550 2.278 1.00 1.14 C ATOM 346 CD2 LEU A 24 1.180 -7.954 4.542 1.00 1.22 C ATOM 0 H LEU A 24 3.270 -10.385 2.052 1.00 0.64 H new ATOM 0 HA LEU A 24 1.785 -10.666 4.602 1.00 0.76 H new ATOM 0 HB2 LEU A 24 0.700 -10.026 1.838 1.00 0.85 H new ATOM 0 HB3 LEU A 24 -0.171 -9.990 3.358 1.00 0.85 H new ATOM 0 HG LEU A 24 2.145 -8.090 2.686 1.00 0.82 H new ATOM 0 HD11 LEU A 24 0.306 -6.482 2.360 1.00 1.14 H new ATOM 0 HD12 LEU A 24 0.145 -7.847 1.230 1.00 1.14 H new ATOM 0 HD13 LEU A 24 -0.886 -7.765 2.679 1.00 1.14 H new ATOM 0 HD21 LEU A 24 1.432 -6.899 4.646 1.00 1.22 H new ATOM 0 HD22 LEU A 24 0.201 -8.139 4.983 1.00 1.22 H new ATOM 0 HD23 LEU A 24 1.929 -8.558 5.055 1.00 1.22 H new ATOM 358 N GLU A 25 1.337 -12.466 1.868 1.00 0.85 N ATOM 359 CA GLU A 25 1.024 -13.772 1.298 1.00 1.04 C ATOM 360 C GLU A 25 -0.377 -14.249 1.692 1.00 1.41 C ATOM 361 O GLU A 25 -1.176 -13.503 2.265 1.00 2.98 O ATOM 362 CB GLU A 25 2.135 -14.801 1.573 1.00 1.25 C ATOM 363 CG GLU A 25 3.526 -14.160 1.502 1.00 1.12 C ATOM 364 CD GLU A 25 4.670 -15.147 1.279 1.00 1.30 C ATOM 365 OE1 GLU A 25 5.677 -14.705 0.682 1.00 2.09 O ATOM 366 OE2 GLU A 25 4.551 -16.304 1.738 1.00 1.72 O ATOM 0 H GLU A 25 1.390 -11.735 1.159 1.00 0.85 H new ATOM 0 HA GLU A 25 0.996 -13.661 0.214 1.00 1.04 H new ATOM 0 HB2 GLU A 25 1.987 -15.243 2.558 1.00 1.25 H new ATOM 0 HB3 GLU A 25 2.069 -15.611 0.847 1.00 1.25 H new ATOM 0 HG2 GLU A 25 3.533 -13.427 0.695 1.00 1.12 H new ATOM 0 HG3 GLU A 25 3.709 -13.616 2.429 1.00 1.12 H new ATOM 373 N GLU A 26 -0.715 -15.474 1.291 1.00 1.51 N ATOM 374 CA GLU A 26 -2.056 -16.009 1.427 1.00 1.86 C ATOM 375 C GLU A 26 -2.417 -16.118 2.902 1.00 2.03 C ATOM 376 O GLU A 26 -1.873 -16.925 3.652 1.00 3.28 O ATOM 377 CB GLU A 26 -2.214 -17.379 0.764 1.00 3.37 C ATOM 378 CG GLU A 26 -2.030 -17.365 -0.760 1.00 4.67 C ATOM 379 CD GLU A 26 -0.631 -17.799 -1.198 1.00 5.99 C ATOM 380 OE1 GLU A 26 -0.556 -18.783 -1.968 1.00 7.19 O ATOM 381 OE2 GLU A 26 0.335 -17.141 -0.758 1.00 6.40 O ATOM 0 H GLU A 26 -0.056 -16.123 0.860 1.00 1.51 H new ATOM 0 HA GLU A 26 -2.730 -15.320 0.918 1.00 1.86 H new ATOM 0 HB2 GLU A 26 -1.490 -18.067 1.200 1.00 3.37 H new ATOM 0 HB3 GLU A 26 -3.205 -17.770 0.996 1.00 3.37 H new ATOM 0 HG2 GLU A 26 -2.768 -18.025 -1.215 1.00 4.67 H new ATOM 0 HG3 GLU A 26 -2.227 -16.360 -1.135 1.00 4.67 H new ATOM 388 N GLY A 27 -3.373 -15.290 3.296 1.00 2.14 N ATOM 389 CA GLY A 27 -3.762 -15.087 4.675 1.00 3.36 C ATOM 390 C GLY A 27 -4.378 -13.705 4.777 1.00 2.74 C ATOM 391 O GLY A 27 -5.520 -13.563 5.215 1.00 2.88 O ATOM 0 H GLY A 27 -3.914 -14.725 2.641 1.00 2.14 H new ATOM 0 HA2 GLY A 27 -4.476 -15.849 4.988 1.00 3.36 H new ATOM 0 HA3 GLY A 27 -2.897 -15.171 5.333 1.00 3.36 H new ATOM 395 N GLU A 28 -3.650 -12.691 4.304 1.00 2.15 N ATOM 396 CA GLU A 28 -4.074 -11.313 4.462 1.00 1.84 C ATOM 397 C GLU A 28 -4.503 -10.707 3.132 1.00 1.51 C ATOM 398 O GLU A 28 -4.004 -11.065 2.068 1.00 1.97 O ATOM 399 CB GLU A 28 -2.956 -10.486 5.100 1.00 2.38 C ATOM 400 CG GLU A 28 -2.827 -10.785 6.596 1.00 3.14 C ATOM 401 CD GLU A 28 -2.007 -12.036 6.913 1.00 3.81 C ATOM 402 OE1 GLU A 28 -0.773 -11.876 7.025 1.00 4.54 O ATOM 403 OE2 GLU A 28 -2.626 -13.109 7.098 1.00 4.74 O ATOM 0 H GLU A 28 -2.765 -12.806 3.810 1.00 2.15 H new ATOM 0 HA GLU A 28 -4.941 -11.299 5.123 1.00 1.84 H new ATOM 0 HB2 GLU A 28 -2.011 -10.702 4.601 1.00 2.38 H new ATOM 0 HB3 GLU A 28 -3.158 -9.425 4.955 1.00 2.38 H new ATOM 0 HG2 GLU A 28 -2.368 -9.928 7.089 1.00 3.14 H new ATOM 0 HG3 GLU A 28 -3.824 -10.900 7.020 1.00 3.14 H new ATOM 410 N ASP A 29 -5.441 -9.762 3.205 1.00 1.14 N ATOM 411 CA ASP A 29 -5.937 -9.051 2.041 1.00 1.24 C ATOM 412 C ASP A 29 -4.978 -7.926 1.653 1.00 1.11 C ATOM 413 O ASP A 29 -4.160 -7.451 2.451 1.00 1.30 O ATOM 414 CB ASP A 29 -7.337 -8.484 2.330 1.00 1.46 C ATOM 415 CG ASP A 29 -8.425 -9.282 1.626 1.00 2.51 C ATOM 416 OD1 ASP A 29 -8.322 -9.372 0.384 1.00 3.63 O ATOM 417 OD2 ASP A 29 -9.352 -9.740 2.327 1.00 3.05 O ATOM 0 H ASP A 29 -5.876 -9.472 4.081 1.00 1.14 H new ATOM 0 HA ASP A 29 -6.004 -9.749 1.206 1.00 1.24 H new ATOM 0 HB2 ASP A 29 -7.518 -8.492 3.405 1.00 1.46 H new ATOM 0 HB3 ASP A 29 -7.382 -7.444 2.007 1.00 1.46 H new ATOM 422 N VAL A 30 -5.143 -7.419 0.432 1.00 0.90 N ATOM 423 CA VAL A 30 -4.317 -6.358 -0.121 1.00 0.86 C ATOM 424 C VAL A 30 -5.213 -5.244 -0.654 1.00 0.82 C ATOM 425 O VAL A 30 -6.407 -5.446 -0.870 1.00 1.03 O ATOM 426 CB VAL A 30 -3.373 -6.923 -1.198 1.00 1.01 C ATOM 427 CG1 VAL A 30 -2.422 -7.950 -0.578 1.00 1.39 C ATOM 428 CG2 VAL A 30 -4.126 -7.574 -2.362 1.00 1.30 C ATOM 0 H VAL A 30 -5.868 -7.743 -0.208 1.00 0.90 H new ATOM 0 HA VAL A 30 -3.685 -5.931 0.658 1.00 0.86 H new ATOM 0 HB VAL A 30 -2.812 -6.078 -1.597 1.00 1.01 H new ATOM 0 HG11 VAL A 30 -1.759 -8.343 -1.348 1.00 1.39 H new ATOM 0 HG12 VAL A 30 -1.829 -7.472 0.202 1.00 1.39 H new ATOM 0 HG13 VAL A 30 -3.000 -8.767 -0.146 1.00 1.39 H new ATOM 0 HG21 VAL A 30 -3.410 -7.955 -3.091 1.00 1.30 H new ATOM 0 HG22 VAL A 30 -4.734 -8.397 -1.987 1.00 1.30 H new ATOM 0 HG23 VAL A 30 -4.770 -6.834 -2.838 1.00 1.30 H new ATOM 438 N ARG A 31 -4.648 -4.056 -0.876 1.00 0.89 N ATOM 439 CA ARG A 31 -5.368 -2.936 -1.468 1.00 0.86 C ATOM 440 C ARG A 31 -4.412 -2.210 -2.400 1.00 0.87 C ATOM 441 O ARG A 31 -3.203 -2.413 -2.307 1.00 1.76 O ATOM 442 CB ARG A 31 -5.883 -1.980 -0.378 1.00 0.95 C ATOM 443 CG ARG A 31 -7.349 -1.586 -0.601 1.00 1.14 C ATOM 444 CD ARG A 31 -7.720 -0.505 0.417 1.00 1.64 C ATOM 445 NE ARG A 31 -9.160 -0.186 0.422 1.00 2.06 N ATOM 446 CZ ARG A 31 -9.805 0.332 1.479 1.00 3.06 C ATOM 447 NH1 ARG A 31 -10.988 0.925 1.321 1.00 3.61 N ATOM 448 NH2 ARG A 31 -9.263 0.268 2.690 1.00 4.13 N ATOM 0 H ARG A 31 -3.676 -3.847 -0.649 1.00 0.89 H new ATOM 0 HA ARG A 31 -6.235 -3.299 -2.019 1.00 0.86 H new ATOM 0 HB2 ARG A 31 -5.780 -2.455 0.598 1.00 0.95 H new ATOM 0 HB3 ARG A 31 -5.265 -1.082 -0.363 1.00 0.95 H new ATOM 0 HG2 ARG A 31 -7.492 -1.216 -1.616 1.00 1.14 H new ATOM 0 HG3 ARG A 31 -7.997 -2.455 -0.485 1.00 1.14 H new ATOM 0 HD2 ARG A 31 -7.423 -0.835 1.413 1.00 1.64 H new ATOM 0 HD3 ARG A 31 -7.154 0.401 0.199 1.00 1.64 H new ATOM 0 HE ARG A 31 -9.696 -0.369 -0.426 1.00 2.06 H new ATOM 0 HH11 ARG A 31 -11.408 0.987 0.393 1.00 3.61 H new ATOM 0 HH12 ARG A 31 -11.474 1.317 2.128 1.00 3.61 H new ATOM 0 HH21 ARG A 31 -8.354 -0.176 2.819 1.00 4.13 H new ATOM 0 HH22 ARG A 31 -9.756 0.663 3.491 1.00 4.13 H new ATOM 462 N ARG A 32 -4.942 -1.337 -3.253 1.00 0.71 N ATOM 463 CA ARG A 32 -4.165 -0.513 -4.165 1.00 0.75 C ATOM 464 C ARG A 32 -4.848 0.837 -4.292 1.00 0.75 C ATOM 465 O ARG A 32 -6.073 0.906 -4.210 1.00 1.07 O ATOM 466 CB ARG A 32 -4.046 -1.181 -5.542 1.00 0.79 C ATOM 467 CG ARG A 32 -5.396 -1.674 -6.094 1.00 1.17 C ATOM 468 CD ARG A 32 -5.662 -1.136 -7.501 1.00 1.00 C ATOM 469 NE ARG A 32 -6.897 -1.714 -8.053 1.00 1.55 N ATOM 470 CZ ARG A 32 -7.418 -1.424 -9.251 1.00 1.76 C ATOM 471 NH1 ARG A 32 -8.515 -2.056 -9.672 1.00 2.29 N ATOM 472 NH2 ARG A 32 -6.840 -0.505 -10.024 1.00 2.33 N ATOM 0 H ARG A 32 -5.947 -1.182 -3.328 1.00 0.71 H new ATOM 0 HA ARG A 32 -3.156 -0.388 -3.772 1.00 0.75 H new ATOM 0 HB2 ARG A 32 -3.609 -0.473 -6.246 1.00 0.79 H new ATOM 0 HB3 ARG A 32 -3.359 -2.025 -5.472 1.00 0.79 H new ATOM 0 HG2 ARG A 32 -5.405 -2.764 -6.113 1.00 1.17 H new ATOM 0 HG3 ARG A 32 -6.199 -1.360 -5.427 1.00 1.17 H new ATOM 0 HD2 ARG A 32 -5.745 -0.050 -7.471 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -4.821 -1.374 -8.152 1.00 1.00 H new ATOM 0 HE ARG A 32 -7.397 -2.391 -7.476 1.00 1.55 H new ATOM 0 HH11 ARG A 32 -8.957 -2.760 -9.081 1.00 2.29 H new ATOM 0 HH12 ARG A 32 -8.912 -1.835 -10.585 1.00 2.29 H new ATOM 0 HH21 ARG A 32 -6.001 -0.023 -9.702 1.00 2.33 H new ATOM 0 HH22 ARG A 32 -7.237 -0.284 -10.937 1.00 2.33 H new ATOM 486 N LEU A 33 -4.066 1.895 -4.482 1.00 0.78 N ATOM 487 CA LEU A 33 -4.539 3.246 -4.615 1.00 0.81 C ATOM 488 C LEU A 33 -4.629 3.615 -6.103 1.00 0.87 C ATOM 489 O LEU A 33 -4.155 2.844 -6.941 1.00 0.90 O ATOM 490 CB LEU A 33 -3.530 4.139 -3.896 1.00 0.96 C ATOM 491 CG LEU A 33 -2.811 3.591 -2.648 1.00 0.72 C ATOM 492 CD1 LEU A 33 -1.624 4.484 -2.291 1.00 1.92 C ATOM 493 CD2 LEU A 33 -3.773 3.525 -1.463 1.00 1.66 C ATOM 0 H LEU A 33 -3.051 1.820 -4.548 1.00 0.78 H new ATOM 0 HA LEU A 33 -5.532 3.368 -4.182 1.00 0.81 H new ATOM 0 HB2 LEU A 33 -2.766 4.422 -4.620 1.00 0.96 H new ATOM 0 HB3 LEU A 33 -4.047 5.053 -3.604 1.00 0.96 H new ATOM 0 HG LEU A 33 -2.453 2.586 -2.872 1.00 0.72 H new ATOM 0 HD11 LEU A 33 -1.123 4.088 -1.408 1.00 1.92 H new ATOM 0 HD12 LEU A 33 -0.923 4.508 -3.125 1.00 1.92 H new ATOM 0 HD13 LEU A 33 -1.978 5.494 -2.085 1.00 1.92 H new ATOM 0 HD21 LEU A 33 -3.249 3.136 -0.590 1.00 1.66 H new ATOM 0 HD22 LEU A 33 -4.150 4.524 -1.244 1.00 1.66 H new ATOM 0 HD23 LEU A 33 -4.607 2.868 -1.708 1.00 1.66 H new ATOM 505 N PRO A 34 -5.154 4.798 -6.470 1.00 0.91 N ATOM 506 CA PRO A 34 -5.240 5.186 -7.870 1.00 0.95 C ATOM 507 C PRO A 34 -3.858 5.466 -8.458 1.00 0.90 C ATOM 508 O PRO A 34 -3.706 5.456 -9.675 1.00 0.96 O ATOM 509 CB PRO A 34 -6.138 6.425 -7.911 1.00 1.03 C ATOM 510 CG PRO A 34 -5.900 7.066 -6.548 1.00 1.05 C ATOM 511 CD PRO A 34 -5.686 5.864 -5.628 1.00 1.01 C ATOM 0 HA PRO A 34 -5.657 4.383 -8.478 1.00 0.95 H new ATOM 0 HB2 PRO A 34 -5.864 7.095 -8.726 1.00 1.03 H new ATOM 0 HB3 PRO A 34 -7.185 6.160 -8.055 1.00 1.03 H new ATOM 0 HG2 PRO A 34 -5.031 7.724 -6.559 1.00 1.05 H new ATOM 0 HG3 PRO A 34 -6.752 7.668 -6.232 1.00 1.05 H new ATOM 0 HD2 PRO A 34 -4.992 6.108 -4.824 1.00 1.01 H new ATOM 0 HD3 PRO A 34 -6.622 5.560 -5.160 1.00 1.01 H new ATOM 519 N CYS A 35 -2.820 5.654 -7.630 1.00 0.85 N ATOM 520 CA CYS A 35 -1.483 5.961 -8.120 1.00 0.86 C ATOM 521 C CYS A 35 -0.717 4.679 -8.488 1.00 0.90 C ATOM 522 O CYS A 35 0.525 4.670 -8.407 1.00 0.99 O ATOM 523 CB CYS A 35 -0.767 6.776 -7.029 1.00 0.78 C ATOM 524 SG CYS A 35 0.109 5.765 -5.801 1.00 1.12 S ATOM 0 H CYS A 35 -2.889 5.597 -6.614 1.00 0.85 H new ATOM 0 HA CYS A 35 -1.535 6.547 -9.038 1.00 0.86 H new ATOM 0 HB2 CYS A 35 -0.054 7.450 -7.504 1.00 0.78 H new ATOM 0 HB3 CYS A 35 -1.500 7.398 -6.515 1.00 0.78 H new ATOM 529 N MET A 36 -1.463 3.622 -8.836 1.00 0.99 N ATOM 530 CA MET A 36 -1.066 2.244 -9.058 1.00 1.05 C ATOM 531 C MET A 36 0.082 1.818 -8.156 1.00 0.99 C ATOM 532 O MET A 36 1.202 1.576 -8.597 1.00 1.09 O ATOM 533 CB MET A 36 -0.831 1.954 -10.546 1.00 1.26 C ATOM 534 CG MET A 36 0.158 2.920 -11.199 1.00 2.25 C ATOM 535 SD MET A 36 0.521 2.513 -12.924 1.00 2.90 S ATOM 536 CE MET A 36 1.661 3.868 -13.291 1.00 4.69 C ATOM 0 H MET A 36 -2.466 3.735 -8.982 1.00 0.99 H new ATOM 0 HA MET A 36 -1.902 1.611 -8.763 1.00 1.05 H new ATOM 0 HB2 MET A 36 -0.461 0.935 -10.657 1.00 1.26 H new ATOM 0 HB3 MET A 36 -1.783 2.006 -11.075 1.00 1.26 H new ATOM 0 HG2 MET A 36 -0.245 3.931 -11.148 1.00 2.25 H new ATOM 0 HG3 MET A 36 1.087 2.918 -10.629 1.00 2.25 H new ATOM 0 HE1 MET A 36 2.000 3.789 -14.324 1.00 4.69 H new ATOM 0 HE2 MET A 36 1.151 4.821 -13.148 1.00 4.69 H new ATOM 0 HE3 MET A 36 2.520 3.812 -12.622 1.00 4.69 H new ATOM 546 N HIS A 37 -0.227 1.682 -6.871 1.00 0.97 N ATOM 547 CA HIS A 37 0.681 1.094 -5.911 1.00 0.94 C ATOM 548 C HIS A 37 -0.168 0.248 -4.964 1.00 1.04 C ATOM 549 O HIS A 37 -1.152 0.743 -4.409 1.00 1.54 O ATOM 550 CB HIS A 37 1.493 2.202 -5.223 1.00 0.91 C ATOM 551 CG HIS A 37 2.734 2.561 -6.015 1.00 1.21 C ATOM 552 ND1 HIS A 37 2.953 3.675 -6.841 1.00 1.21 N ATOM 553 CD2 HIS A 37 3.828 1.743 -6.086 1.00 1.69 C ATOM 554 CE1 HIS A 37 4.159 3.483 -7.391 1.00 1.69 C ATOM 555 NE2 HIS A 37 4.715 2.338 -6.953 1.00 1.99 N ATOM 0 H HIS A 37 -1.117 1.979 -6.472 1.00 0.97 H new ATOM 0 HA HIS A 37 1.425 0.442 -6.370 1.00 0.94 H new ATOM 0 HB2 HIS A 37 0.870 3.088 -5.102 1.00 0.91 H new ATOM 0 HB3 HIS A 37 1.781 1.875 -4.224 1.00 0.91 H new ATOM 0 HD1 HIS A 37 2.325 4.465 -6.991 1.00 1.21 H new ATOM 0 HD2 HIS A 37 3.968 0.809 -5.562 1.00 1.69 H new ATOM 0 HE1 HIS A 37 4.624 4.158 -8.094 1.00 1.69 H new ATOM 563 N LEU A 38 0.170 -1.041 -4.860 1.00 0.90 N ATOM 564 CA LEU A 38 -0.443 -2.009 -3.959 1.00 0.87 C ATOM 565 C LEU A 38 0.351 -2.005 -2.667 1.00 0.90 C ATOM 566 O LEU A 38 1.576 -1.923 -2.718 1.00 1.20 O ATOM 567 CB LEU A 38 -0.449 -3.399 -4.620 1.00 1.19 C ATOM 568 CG LEU A 38 -0.549 -4.589 -3.642 1.00 1.14 C ATOM 569 CD1 LEU A 38 -1.111 -5.789 -4.401 1.00 1.81 C ATOM 570 CD2 LEU A 38 0.812 -4.965 -3.047 1.00 1.92 C ATOM 0 H LEU A 38 0.911 -1.451 -5.428 1.00 0.90 H new ATOM 0 HA LEU A 38 -1.479 -1.749 -3.743 1.00 0.87 H new ATOM 0 HB2 LEU A 38 -1.286 -3.450 -5.316 1.00 1.19 H new ATOM 0 HB3 LEU A 38 0.462 -3.508 -5.209 1.00 1.19 H new ATOM 0 HG LEU A 38 -1.199 -4.300 -2.817 1.00 1.14 H new ATOM 0 HD11 LEU A 38 -1.190 -6.642 -3.727 1.00 1.81 H new ATOM 0 HD12 LEU A 38 -2.099 -5.543 -4.791 1.00 1.81 H new ATOM 0 HD13 LEU A 38 -0.447 -6.040 -5.228 1.00 1.81 H new ATOM 0 HD21 LEU A 38 0.691 -5.807 -2.365 1.00 1.92 H new ATOM 0 HD22 LEU A 38 1.496 -5.243 -3.849 1.00 1.92 H new ATOM 0 HD23 LEU A 38 1.219 -4.113 -2.503 1.00 1.92 H new ATOM 582 N PHE A 39 -0.336 -2.144 -1.529 1.00 0.76 N ATOM 583 CA PHE A 39 0.294 -2.294 -0.226 1.00 0.94 C ATOM 584 C PHE A 39 -0.409 -3.398 0.579 1.00 1.19 C ATOM 585 O PHE A 39 -0.045 -4.561 0.452 1.00 2.57 O ATOM 586 CB PHE A 39 0.354 -0.937 0.501 1.00 0.92 C ATOM 587 CG PHE A 39 1.167 0.150 -0.193 1.00 0.96 C ATOM 588 CD1 PHE A 39 0.642 1.452 -0.331 1.00 1.76 C ATOM 589 CD2 PHE A 39 2.450 -0.125 -0.706 1.00 1.69 C ATOM 590 CE1 PHE A 39 1.388 2.455 -0.976 1.00 2.03 C ATOM 591 CE2 PHE A 39 3.175 0.868 -1.388 1.00 1.81 C ATOM 592 CZ PHE A 39 2.651 2.162 -1.513 1.00 1.54 C ATOM 0 H PHE A 39 -1.355 -2.155 -1.493 1.00 0.76 H new ATOM 0 HA PHE A 39 1.328 -2.616 -0.348 1.00 0.94 H new ATOM 0 HB2 PHE A 39 -0.664 -0.573 0.636 1.00 0.92 H new ATOM 0 HB3 PHE A 39 0.770 -1.097 1.496 1.00 0.92 H new ATOM 0 HD1 PHE A 39 -0.338 1.680 0.061 1.00 1.76 H new ATOM 0 HD2 PHE A 39 2.880 -1.107 -0.574 1.00 1.69 H new ATOM 0 HE1 PHE A 39 0.987 3.455 -1.058 1.00 2.03 H new ATOM 0 HE2 PHE A 39 4.138 0.633 -1.817 1.00 1.81 H new ATOM 0 HZ PHE A 39 3.216 2.930 -2.020 1.00 1.54 H new ATOM 602 N HIS A 40 -1.383 -3.071 1.434 1.00 0.84 N ATOM 603 CA HIS A 40 -1.895 -4.001 2.443 1.00 0.73 C ATOM 604 C HIS A 40 -3.258 -3.488 2.885 1.00 0.61 C ATOM 605 O HIS A 40 -3.340 -2.308 3.212 1.00 1.16 O ATOM 606 CB HIS A 40 -0.930 -3.946 3.637 1.00 1.06 C ATOM 607 CG HIS A 40 -1.069 -4.978 4.733 1.00 0.92 C ATOM 608 ND1 HIS A 40 -0.238 -5.020 5.854 1.00 0.98 N ATOM 609 CD2 HIS A 40 -1.962 -6.011 4.800 1.00 0.98 C ATOM 610 CE1 HIS A 40 -0.653 -6.065 6.584 1.00 1.14 C ATOM 611 NE2 HIS A 40 -1.687 -6.679 5.976 1.00 1.15 N ATOM 0 H HIS A 40 -1.837 -2.158 1.446 1.00 0.84 H new ATOM 0 HA HIS A 40 -1.978 -5.018 2.061 1.00 0.73 H new ATOM 0 HB2 HIS A 40 0.085 -4.015 3.245 1.00 1.06 H new ATOM 0 HB3 HIS A 40 -1.028 -2.962 4.096 1.00 1.06 H new ATOM 0 HD1 HIS A 40 0.529 -4.385 6.073 1.00 0.98 H new ATOM 0 HD2 HIS A 40 -2.728 -6.255 4.079 1.00 0.98 H new ATOM 0 HE1 HIS A 40 -0.220 -6.371 7.525 1.00 1.14 H new ATOM 619 N GLN A 41 -4.298 -4.323 2.976 1.00 0.80 N ATOM 620 CA GLN A 41 -5.645 -3.879 3.368 1.00 1.03 C ATOM 621 C GLN A 41 -5.762 -3.470 4.844 1.00 1.36 C ATOM 622 O GLN A 41 -6.868 -3.293 5.344 1.00 2.57 O ATOM 623 CB GLN A 41 -6.661 -4.989 3.051 1.00 1.42 C ATOM 624 CG GLN A 41 -7.714 -4.569 2.019 1.00 2.29 C ATOM 625 CD GLN A 41 -8.720 -3.573 2.579 1.00 1.90 C ATOM 626 OE1 GLN A 41 -8.405 -2.404 2.763 1.00 2.56 O ATOM 627 NE2 GLN A 41 -9.952 -4.006 2.817 1.00 2.53 N ATOM 0 H GLN A 41 -4.233 -5.322 2.781 1.00 0.80 H new ATOM 0 HA GLN A 41 -5.857 -2.980 2.789 1.00 1.03 H new ATOM 0 HB2 GLN A 41 -6.128 -5.865 2.681 1.00 1.42 H new ATOM 0 HB3 GLN A 41 -7.163 -5.287 3.972 1.00 1.42 H new ATOM 0 HG2 GLN A 41 -7.215 -4.129 1.155 1.00 2.29 H new ATOM 0 HG3 GLN A 41 -8.243 -5.454 1.665 1.00 2.29 H new ATOM 0 HE21 GLN A 41 -10.189 -4.985 2.655 1.00 2.53 H new ATOM 0 HE22 GLN A 41 -10.662 -3.360 3.161 1.00 2.53 H new ATOM 636 N VAL A 42 -4.644 -3.307 5.551 1.00 0.93 N ATOM 637 CA VAL A 42 -4.631 -2.857 6.929 1.00 1.00 C ATOM 638 C VAL A 42 -3.722 -1.637 7.004 1.00 0.79 C ATOM 639 O VAL A 42 -4.204 -0.543 7.279 1.00 1.05 O ATOM 640 CB VAL A 42 -4.220 -4.002 7.868 1.00 1.26 C ATOM 641 CG1 VAL A 42 -4.327 -3.567 9.333 1.00 1.34 C ATOM 642 CG2 VAL A 42 -5.126 -5.222 7.655 1.00 1.73 C ATOM 0 H VAL A 42 -3.715 -3.488 5.172 1.00 0.93 H new ATOM 0 HA VAL A 42 -5.624 -2.561 7.266 1.00 1.00 H new ATOM 0 HB VAL A 42 -3.187 -4.263 7.638 1.00 1.26 H new ATOM 0 HG11 VAL A 42 -4.031 -4.393 9.980 1.00 1.34 H new ATOM 0 HG12 VAL A 42 -3.670 -2.715 9.509 1.00 1.34 H new ATOM 0 HG13 VAL A 42 -5.356 -3.283 9.554 1.00 1.34 H new ATOM 0 HG21 VAL A 42 -4.821 -6.024 8.328 1.00 1.73 H new ATOM 0 HG22 VAL A 42 -6.160 -4.948 7.863 1.00 1.73 H new ATOM 0 HG23 VAL A 42 -5.041 -5.563 6.623 1.00 1.73 H new ATOM 652 N CYS A 43 -2.424 -1.784 6.710 1.00 0.71 N ATOM 653 CA CYS A 43 -1.502 -0.679 6.957 1.00 0.83 C ATOM 654 C CYS A 43 -1.808 0.496 6.041 1.00 0.57 C ATOM 655 O CYS A 43 -1.526 1.637 6.402 1.00 0.59 O ATOM 656 CB CYS A 43 -0.067 -1.101 6.680 1.00 1.30 C ATOM 657 SG CYS A 43 0.359 -2.501 7.724 1.00 1.62 S ATOM 0 H CYS A 43 -2.004 -2.626 6.316 1.00 0.71 H new ATOM 0 HA CYS A 43 -1.623 -0.392 8.002 1.00 0.83 H new ATOM 0 HB2 CYS A 43 0.048 -1.369 5.630 1.00 1.30 H new ATOM 0 HB3 CYS A 43 0.611 -0.270 6.873 1.00 1.30 H new ATOM 0 HG CYS A 43 1.525 -2.960 7.380 1.00 1.62 H new ATOM 662 N VAL A 44 -2.327 0.236 4.837 1.00 0.53 N ATOM 663 CA VAL A 44 -2.732 1.320 3.959 1.00 0.57 C ATOM 664 C VAL A 44 -3.668 2.256 4.724 1.00 0.69 C ATOM 665 O VAL A 44 -3.458 3.466 4.752 1.00 0.79 O ATOM 666 CB VAL A 44 -3.343 0.767 2.661 1.00 0.73 C ATOM 667 CG1 VAL A 44 -4.782 0.253 2.808 1.00 1.88 C ATOM 668 CG2 VAL A 44 -3.321 1.840 1.579 1.00 1.43 C ATOM 0 H VAL A 44 -2.472 -0.700 4.460 1.00 0.53 H new ATOM 0 HA VAL A 44 -1.866 1.905 3.650 1.00 0.57 H new ATOM 0 HB VAL A 44 -2.725 -0.090 2.391 1.00 0.73 H new ATOM 0 HG11 VAL A 44 -5.136 -0.119 1.846 1.00 1.88 H new ATOM 0 HG12 VAL A 44 -4.807 -0.554 3.540 1.00 1.88 H new ATOM 0 HG13 VAL A 44 -5.427 1.066 3.142 1.00 1.88 H new ATOM 0 HG21 VAL A 44 -3.755 1.441 0.662 1.00 1.43 H new ATOM 0 HG22 VAL A 44 -3.900 2.702 1.910 1.00 1.43 H new ATOM 0 HG23 VAL A 44 -2.292 2.145 1.390 1.00 1.43 H new ATOM 678 N ASP A 45 -4.640 1.691 5.441 1.00 0.76 N ATOM 679 CA ASP A 45 -5.664 2.428 6.168 1.00 1.00 C ATOM 680 C ASP A 45 -5.155 2.816 7.566 1.00 1.03 C ATOM 681 O ASP A 45 -5.915 2.920 8.523 1.00 1.19 O ATOM 682 CB ASP A 45 -6.953 1.578 6.204 1.00 1.17 C ATOM 683 CG ASP A 45 -8.170 2.357 5.698 1.00 1.73 C ATOM 684 OD1 ASP A 45 -8.207 3.588 5.904 1.00 2.01 O ATOM 685 OD2 ASP A 45 -9.029 1.716 5.045 1.00 3.15 O ATOM 0 H ASP A 45 -4.736 0.680 5.532 1.00 0.76 H new ATOM 0 HA ASP A 45 -5.897 3.365 5.663 1.00 1.00 H new ATOM 0 HB2 ASP A 45 -6.815 0.685 5.594 1.00 1.17 H new ATOM 0 HB3 ASP A 45 -7.137 1.242 7.224 1.00 1.17 H new ATOM 690 N GLN A 46 -3.847 3.067 7.683 1.00 0.96 N ATOM 691 CA GLN A 46 -3.194 3.496 8.911 1.00 1.10 C ATOM 692 C GLN A 46 -2.090 4.512 8.603 1.00 1.06 C ATOM 693 O GLN A 46 -1.910 5.473 9.346 1.00 1.15 O ATOM 694 CB GLN A 46 -2.636 2.269 9.645 1.00 1.16 C ATOM 695 CG GLN A 46 -2.337 2.588 11.114 1.00 1.33 C ATOM 696 CD GLN A 46 -1.657 1.413 11.814 1.00 1.60 C ATOM 697 OE1 GLN A 46 -2.070 0.268 11.685 1.00 2.83 O ATOM 698 NE2 GLN A 46 -0.595 1.668 12.567 1.00 2.14 N ATOM 0 H GLN A 46 -3.200 2.973 6.900 1.00 0.96 H new ATOM 0 HA GLN A 46 -3.920 3.988 9.558 1.00 1.10 H new ATOM 0 HB2 GLN A 46 -3.353 1.450 9.587 1.00 1.16 H new ATOM 0 HB3 GLN A 46 -1.725 1.930 9.151 1.00 1.16 H new ATOM 0 HG2 GLN A 46 -1.697 3.468 11.173 1.00 1.33 H new ATOM 0 HG3 GLN A 46 -3.265 2.833 11.631 1.00 1.33 H new ATOM 0 HE21 GLN A 46 -0.259 2.626 12.668 1.00 2.14 H new ATOM 0 HE22 GLN A 46 -0.114 0.906 13.045 1.00 2.14 H new ATOM 707 N ARG A 47 -1.341 4.331 7.509 1.00 1.04 N ATOM 708 CA ARG A 47 -0.275 5.250 7.128 1.00 1.01 C ATOM 709 C ARG A 47 -0.735 6.237 6.062 1.00 0.95 C ATOM 710 O ARG A 47 -0.199 7.340 5.998 1.00 1.05 O ATOM 711 CB ARG A 47 0.981 4.467 6.731 1.00 0.98 C ATOM 712 CG ARG A 47 2.248 5.338 6.728 1.00 1.21 C ATOM 713 CD ARG A 47 2.607 5.869 5.335 1.00 1.84 C ATOM 714 NE ARG A 47 3.612 6.939 5.418 1.00 2.42 N ATOM 715 CZ ARG A 47 4.938 6.785 5.544 1.00 2.61 C ATOM 716 NH1 ARG A 47 5.723 7.860 5.634 1.00 3.31 N ATOM 717 NH2 ARG A 47 5.480 5.567 5.585 1.00 2.77 N ATOM 0 H ARG A 47 -1.460 3.546 6.869 1.00 1.04 H new ATOM 0 HA ARG A 47 -0.011 5.861 7.991 1.00 1.01 H new ATOM 0 HB2 ARG A 47 1.119 3.635 7.422 1.00 0.98 H new ATOM 0 HB3 ARG A 47 0.838 4.038 5.739 1.00 0.98 H new ATOM 0 HG2 ARG A 47 2.105 6.180 7.406 1.00 1.21 H new ATOM 0 HG3 ARG A 47 3.084 4.755 7.115 1.00 1.21 H new ATOM 0 HD2 ARG A 47 2.989 5.054 4.719 1.00 1.84 H new ATOM 0 HD3 ARG A 47 1.710 6.246 4.844 1.00 1.84 H new ATOM 0 HE ARG A 47 3.265 7.897 5.375 1.00 2.42 H new ATOM 0 HH11 ARG A 47 5.314 8.794 5.607 1.00 3.31 H new ATOM 0 HH12 ARG A 47 6.732 7.748 5.730 1.00 3.31 H new ATOM 0 HH21 ARG A 47 4.885 4.741 5.520 1.00 2.77 H new ATOM 0 HH22 ARG A 47 6.490 5.461 5.681 1.00 2.77 H new ATOM 731 N LEU A 48 -1.701 5.872 5.213 1.00 0.89 N ATOM 732 CA LEU A 48 -2.189 6.790 4.186 1.00 0.95 C ATOM 733 C LEU A 48 -3.326 7.654 4.718 1.00 1.10 C ATOM 734 O LEU A 48 -3.550 8.722 4.162 1.00 1.50 O ATOM 735 CB LEU A 48 -2.630 6.061 2.906 1.00 0.95 C ATOM 736 CG LEU A 48 -1.486 5.579 1.997 1.00 0.90 C ATOM 737 CD1 LEU A 48 -0.676 6.749 1.428 1.00 1.15 C ATOM 738 CD2 LEU A 48 -0.533 4.614 2.703 1.00 0.70 C ATOM 0 H LEU A 48 -2.154 4.958 5.218 1.00 0.89 H new ATOM 0 HA LEU A 48 -1.349 7.433 3.922 1.00 0.95 H new ATOM 0 HB2 LEU A 48 -3.235 5.200 3.188 1.00 0.95 H new ATOM 0 HB3 LEU A 48 -3.273 6.728 2.331 1.00 0.95 H new ATOM 0 HG LEU A 48 -1.975 5.046 1.182 1.00 0.90 H new ATOM 0 HD11 LEU A 48 0.121 6.364 0.792 1.00 1.15 H new ATOM 0 HD12 LEU A 48 -1.330 7.393 0.840 1.00 1.15 H new ATOM 0 HD13 LEU A 48 -0.242 7.323 2.247 1.00 1.15 H new ATOM 0 HD21 LEU A 48 0.253 4.308 2.012 1.00 0.70 H new ATOM 0 HD22 LEU A 48 -0.086 5.109 3.565 1.00 0.70 H new ATOM 0 HD23 LEU A 48 -1.086 3.735 3.036 1.00 0.70 H new ATOM 750 N ILE A 49 -4.028 7.243 5.783 1.00 1.41 N ATOM 751 CA ILE A 49 -5.099 8.053 6.367 1.00 1.54 C ATOM 752 C ILE A 49 -4.588 9.454 6.728 1.00 1.16 C ATOM 753 O ILE A 49 -5.289 10.444 6.544 1.00 1.72 O ATOM 754 CB ILE A 49 -5.761 7.332 7.561 1.00 2.22 C ATOM 755 CG1 ILE A 49 -4.778 7.054 8.711 1.00 1.35 C ATOM 756 CG2 ILE A 49 -6.398 6.033 7.051 1.00 3.80 C ATOM 757 CD1 ILE A 49 -5.434 6.390 9.926 1.00 2.24 C ATOM 0 H ILE A 49 -3.871 6.353 6.256 1.00 1.41 H new ATOM 0 HA ILE A 49 -5.880 8.185 5.618 1.00 1.54 H new ATOM 0 HB ILE A 49 -6.524 7.988 7.980 1.00 2.22 H new ATOM 0 HG12 ILE A 49 -3.975 6.414 8.346 1.00 1.35 H new ATOM 0 HG13 ILE A 49 -4.320 7.993 9.023 1.00 1.35 H new ATOM 0 HG21 ILE A 49 -6.871 5.509 7.882 1.00 3.80 H new ATOM 0 HG22 ILE A 49 -7.148 6.268 6.296 1.00 3.80 H new ATOM 0 HG23 ILE A 49 -5.628 5.398 6.613 1.00 3.80 H new ATOM 0 HD11 ILE A 49 -4.684 6.223 10.699 1.00 2.24 H new ATOM 0 HD12 ILE A 49 -6.218 7.039 10.316 1.00 2.24 H new ATOM 0 HD13 ILE A 49 -5.868 5.435 9.629 1.00 2.24 H new ATOM 769 N THR A 50 -3.339 9.548 7.193 1.00 1.56 N ATOM 770 CA THR A 50 -2.738 10.797 7.640 1.00 1.95 C ATOM 771 C THR A 50 -1.928 11.466 6.511 1.00 1.76 C ATOM 772 O THR A 50 -1.057 12.297 6.756 1.00 2.49 O ATOM 773 CB THR A 50 -1.930 10.485 8.916 1.00 2.66 C ATOM 774 OG1 THR A 50 -1.628 11.647 9.654 1.00 2.90 O ATOM 775 CG2 THR A 50 -0.634 9.714 8.640 1.00 4.18 C ATOM 0 H THR A 50 -2.713 8.746 7.268 1.00 1.56 H new ATOM 0 HA THR A 50 -3.494 11.541 7.891 1.00 1.95 H new ATOM 0 HB THR A 50 -2.585 9.845 9.507 1.00 2.66 H new ATOM 0 HG1 THR A 50 -1.301 12.344 9.048 1.00 2.90 H new ATOM 0 HG21 THR A 50 -0.114 9.527 9.580 1.00 4.18 H new ATOM 0 HG22 THR A 50 -0.871 8.764 8.161 1.00 4.18 H new ATOM 0 HG23 THR A 50 0.006 10.302 7.982 1.00 4.18 H new ATOM 783 N ASN A 51 -2.207 11.131 5.249 1.00 1.05 N ATOM 784 CA ASN A 51 -1.580 11.748 4.084 1.00 0.89 C ATOM 785 C ASN A 51 -2.613 11.709 2.953 1.00 1.02 C ATOM 786 O ASN A 51 -3.791 11.518 3.237 1.00 1.81 O ATOM 787 CB ASN A 51 -0.285 10.988 3.749 1.00 0.92 C ATOM 788 CG ASN A 51 0.637 11.746 2.796 1.00 1.03 C ATOM 789 OD1 ASN A 51 0.373 12.882 2.406 1.00 1.35 O ATOM 790 ND2 ASN A 51 1.713 11.109 2.360 1.00 1.75 N ATOM 0 H ASN A 51 -2.887 10.411 5.007 1.00 1.05 H new ATOM 0 HA ASN A 51 -1.292 12.785 4.258 1.00 0.89 H new ATOM 0 HB2 ASN A 51 0.254 10.779 4.673 1.00 0.92 H new ATOM 0 HB3 ASN A 51 -0.542 10.026 3.305 1.00 0.92 H new ATOM 0 HD21 ASN A 51 2.337 11.560 1.691 1.00 1.75 H new ATOM 0 HD22 ASN A 51 1.918 10.167 2.693 1.00 1.75 H new ATOM 797 N LYS A 52 -2.213 11.903 1.688 1.00 0.69 N ATOM 798 CA LYS A 52 -3.039 11.631 0.513 1.00 0.83 C ATOM 799 C LYS A 52 -2.244 11.869 -0.774 1.00 0.71 C ATOM 800 O LYS A 52 -2.768 12.393 -1.750 1.00 0.87 O ATOM 801 CB LYS A 52 -4.329 12.471 0.581 1.00 1.19 C ATOM 802 CG LYS A 52 -5.523 11.544 0.840 1.00 2.10 C ATOM 803 CD LYS A 52 -6.689 12.365 1.365 1.00 2.35 C ATOM 804 CE LYS A 52 -6.569 12.730 2.843 1.00 3.33 C ATOM 805 NZ LYS A 52 -7.746 13.535 3.236 1.00 3.95 N ATOM 0 H LYS A 52 -1.287 12.261 1.453 1.00 0.69 H new ATOM 0 HA LYS A 52 -3.332 10.581 0.504 1.00 0.83 H new ATOM 0 HB2 LYS A 52 -4.252 13.214 1.375 1.00 1.19 H new ATOM 0 HB3 LYS A 52 -4.472 13.015 -0.352 1.00 1.19 H new ATOM 0 HG2 LYS A 52 -5.808 11.033 -0.080 1.00 2.10 H new ATOM 0 HG3 LYS A 52 -5.251 10.774 1.562 1.00 2.10 H new ATOM 0 HD2 LYS A 52 -6.769 13.281 0.779 1.00 2.35 H new ATOM 0 HD3 LYS A 52 -7.613 11.807 1.212 1.00 2.35 H new ATOM 0 HE2 LYS A 52 -6.510 11.827 3.451 1.00 3.33 H new ATOM 0 HE3 LYS A 52 -5.652 13.293 3.019 1.00 3.33 H new ATOM 0 HZ1 LYS A 52 -7.439 14.330 3.832 1.00 3.95 H new ATOM 0 HZ2 LYS A 52 -8.216 13.902 2.384 1.00 3.95 H new ATOM 0 HZ3 LYS A 52 -8.411 12.940 3.769 1.00 3.95 H new ATOM 819 N LYS A 53 -0.980 11.445 -0.818 1.00 0.64 N ATOM 820 CA LYS A 53 -0.145 11.552 -2.016 1.00 0.63 C ATOM 821 C LYS A 53 0.705 10.297 -2.110 1.00 0.58 C ATOM 822 O LYS A 53 1.018 9.714 -1.075 1.00 0.71 O ATOM 823 CB LYS A 53 0.763 12.790 -1.993 1.00 0.74 C ATOM 824 CG LYS A 53 0.030 14.072 -2.416 1.00 2.30 C ATOM 825 CD LYS A 53 -0.420 14.918 -1.223 1.00 2.92 C ATOM 826 CE LYS A 53 0.803 15.573 -0.572 1.00 3.35 C ATOM 827 NZ LYS A 53 0.455 16.255 0.690 1.00 4.50 N ATOM 0 H LYS A 53 -0.506 11.017 -0.023 1.00 0.64 H new ATOM 0 HA LYS A 53 -0.798 11.657 -2.883 1.00 0.63 H new ATOM 0 HB2 LYS A 53 1.166 12.921 -0.989 1.00 0.74 H new ATOM 0 HB3 LYS A 53 1.611 12.626 -2.657 1.00 0.74 H new ATOM 0 HG2 LYS A 53 0.686 14.667 -3.051 1.00 2.30 H new ATOM 0 HG3 LYS A 53 -0.840 13.806 -3.016 1.00 2.30 H new ATOM 0 HD2 LYS A 53 -1.124 15.683 -1.551 1.00 2.92 H new ATOM 0 HD3 LYS A 53 -0.942 14.294 -0.497 1.00 2.92 H new ATOM 0 HE2 LYS A 53 1.561 14.814 -0.378 1.00 3.35 H new ATOM 0 HE3 LYS A 53 1.242 16.292 -1.264 1.00 3.35 H new ATOM 0 HZ1 LYS A 53 1.309 16.685 1.099 1.00 4.50 H new ATOM 0 HZ2 LYS A 53 -0.250 16.996 0.501 1.00 4.50 H new ATOM 0 HZ3 LYS A 53 0.060 15.565 1.360 1.00 4.50 H new ATOM 841 N CYS A 54 1.049 9.897 -3.334 1.00 0.59 N ATOM 842 CA CYS A 54 1.843 8.715 -3.619 1.00 0.66 C ATOM 843 C CYS A 54 3.312 9.071 -3.335 1.00 0.91 C ATOM 844 O CYS A 54 3.874 9.886 -4.064 1.00 1.06 O ATOM 845 CB CYS A 54 1.637 8.405 -5.115 1.00 0.78 C ATOM 846 SG CYS A 54 2.082 6.664 -5.476 1.00 0.93 S ATOM 0 H CYS A 54 0.772 10.405 -4.174 1.00 0.59 H new ATOM 0 HA CYS A 54 1.562 7.851 -3.016 1.00 0.66 H new ATOM 0 HB2 CYS A 54 0.598 8.586 -5.390 1.00 0.78 H new ATOM 0 HB3 CYS A 54 2.248 9.076 -5.719 1.00 0.78 H new ATOM 851 N PRO A 55 3.963 8.523 -2.294 1.00 1.55 N ATOM 852 CA PRO A 55 5.326 8.894 -1.934 1.00 2.06 C ATOM 853 C PRO A 55 6.328 8.063 -2.745 1.00 2.70 C ATOM 854 O PRO A 55 7.113 7.303 -2.185 1.00 4.23 O ATOM 855 CB PRO A 55 5.403 8.594 -0.434 1.00 2.87 C ATOM 856 CG PRO A 55 4.548 7.332 -0.312 1.00 3.01 C ATOM 857 CD PRO A 55 3.426 7.581 -1.323 1.00 2.12 C ATOM 0 HA PRO A 55 5.569 9.935 -2.148 1.00 2.06 H new ATOM 0 HB2 PRO A 55 6.428 8.424 -0.105 1.00 2.87 H new ATOM 0 HB3 PRO A 55 5.007 9.413 0.166 1.00 2.87 H new ATOM 0 HG2 PRO A 55 5.117 6.434 -0.553 1.00 3.01 H new ATOM 0 HG3 PRO A 55 4.160 7.203 0.698 1.00 3.01 H new ATOM 0 HD2 PRO A 55 3.123 6.652 -1.807 1.00 2.12 H new ATOM 0 HD3 PRO A 55 2.542 7.988 -0.832 1.00 2.12 H new ATOM 865 N ILE A 56 6.274 8.175 -4.071 1.00 2.07 N ATOM 866 CA ILE A 56 7.076 7.375 -4.996 1.00 2.70 C ATOM 867 C ILE A 56 6.865 7.928 -6.402 1.00 2.30 C ATOM 868 O ILE A 56 7.823 8.182 -7.127 1.00 3.04 O ATOM 869 CB ILE A 56 6.728 5.867 -4.888 1.00 3.45 C ATOM 870 CG1 ILE A 56 7.270 5.033 -6.064 1.00 3.77 C ATOM 871 CG2 ILE A 56 5.222 5.580 -4.794 1.00 4.73 C ATOM 872 CD1 ILE A 56 8.799 5.028 -6.129 1.00 3.89 C ATOM 0 H ILE A 56 5.659 8.838 -4.542 1.00 2.07 H new ATOM 0 HA ILE A 56 8.133 7.448 -4.741 1.00 2.70 H new ATOM 0 HB ILE A 56 7.215 5.573 -3.958 1.00 3.45 H new ATOM 0 HG12 ILE A 56 6.911 4.008 -5.973 1.00 3.77 H new ATOM 0 HG13 ILE A 56 6.872 5.428 -6.998 1.00 3.77 H new ATOM 0 HG21 ILE A 56 5.060 4.504 -4.721 1.00 4.73 H new ATOM 0 HG22 ILE A 56 4.813 6.069 -3.910 1.00 4.73 H new ATOM 0 HG23 ILE A 56 4.722 5.963 -5.684 1.00 4.73 H new ATOM 0 HD11 ILE A 56 9.125 4.425 -6.977 1.00 3.89 H new ATOM 0 HD12 ILE A 56 9.161 6.049 -6.249 1.00 3.89 H new ATOM 0 HD13 ILE A 56 9.201 4.606 -5.208 1.00 3.89 H new ATOM 884 N CYS A 57 5.598 8.100 -6.778 1.00 1.69 N ATOM 885 CA CYS A 57 5.177 8.716 -8.020 1.00 1.77 C ATOM 886 C CYS A 57 4.768 10.152 -7.637 1.00 2.09 C ATOM 887 O CYS A 57 5.470 10.804 -6.866 1.00 3.86 O ATOM 888 CB CYS A 57 4.090 7.794 -8.637 1.00 1.59 C ATOM 889 SG CYS A 57 2.878 7.218 -7.394 1.00 1.29 S ATOM 0 H CYS A 57 4.813 7.800 -6.199 1.00 1.69 H new ATOM 0 HA CYS A 57 5.926 8.813 -8.806 1.00 1.77 H new ATOM 0 HB2 CYS A 57 3.567 8.332 -9.428 1.00 1.59 H new ATOM 0 HB3 CYS A 57 4.569 6.932 -9.100 1.00 1.59 H new ATOM 894 N ARG A 58 3.661 10.675 -8.161 1.00 1.11 N ATOM 895 CA ARG A 58 3.077 11.938 -7.721 1.00 1.11 C ATOM 896 C ARG A 58 1.646 11.921 -8.221 1.00 1.13 C ATOM 897 O ARG A 58 1.381 12.241 -9.374 1.00 1.76 O ATOM 898 CB ARG A 58 3.855 13.168 -8.232 1.00 1.32 C ATOM 899 CG ARG A 58 2.987 14.442 -8.220 1.00 1.53 C ATOM 900 CD ARG A 58 3.799 15.739 -8.159 1.00 1.98 C ATOM 901 NE ARG A 58 4.113 16.136 -6.776 1.00 2.77 N ATOM 902 CZ ARG A 58 3.251 16.709 -5.922 1.00 4.25 C ATOM 903 NH1 ARG A 58 3.671 17.105 -4.719 1.00 5.13 N ATOM 904 NH2 ARG A 58 1.973 16.891 -6.265 1.00 5.34 N ATOM 0 H ARG A 58 3.138 10.226 -8.913 1.00 1.11 H new ATOM 0 HA ARG A 58 3.121 12.027 -6.636 1.00 1.11 H new ATOM 0 HB2 ARG A 58 4.737 13.324 -7.611 1.00 1.32 H new ATOM 0 HB3 ARG A 58 4.208 12.979 -9.246 1.00 1.32 H new ATOM 0 HG2 ARG A 58 2.364 14.455 -9.115 1.00 1.53 H new ATOM 0 HG3 ARG A 58 2.314 14.404 -7.364 1.00 1.53 H new ATOM 0 HD2 ARG A 58 4.726 15.611 -8.718 1.00 1.98 H new ATOM 0 HD3 ARG A 58 3.241 16.538 -8.646 1.00 1.98 H new ATOM 0 HE ARG A 58 5.060 15.962 -6.441 1.00 2.77 H new ATOM 0 HH11 ARG A 58 4.646 16.972 -4.450 1.00 5.13 H new ATOM 0 HH12 ARG A 58 3.017 17.541 -4.069 1.00 5.13 H new ATOM 0 HH21 ARG A 58 1.644 16.593 -7.184 1.00 5.34 H new ATOM 0 HH22 ARG A 58 1.326 17.328 -5.608 1.00 5.34 H new ATOM 918 N VAL A 59 0.734 11.507 -7.356 1.00 0.88 N ATOM 919 CA VAL A 59 -0.686 11.459 -7.633 1.00 0.85 C ATOM 920 C VAL A 59 -1.346 11.692 -6.284 1.00 0.77 C ATOM 921 O VAL A 59 -0.849 11.194 -5.270 1.00 0.72 O ATOM 922 CB VAL A 59 -1.066 10.077 -8.190 1.00 0.90 C ATOM 923 CG1 VAL A 59 -2.548 9.991 -8.566 1.00 1.08 C ATOM 924 CG2 VAL A 59 -0.241 9.674 -9.420 1.00 1.76 C ATOM 0 H VAL A 59 0.971 11.187 -6.417 1.00 0.88 H new ATOM 0 HA VAL A 59 -0.996 12.196 -8.374 1.00 0.85 H new ATOM 0 HB VAL A 59 -0.848 9.387 -7.375 1.00 0.90 H new ATOM 0 HG11 VAL A 59 -2.768 8.996 -8.954 1.00 1.08 H new ATOM 0 HG12 VAL A 59 -3.159 10.179 -7.683 1.00 1.08 H new ATOM 0 HG13 VAL A 59 -2.774 10.736 -9.329 1.00 1.08 H new ATOM 0 HG21 VAL A 59 -0.558 8.689 -9.764 1.00 1.76 H new ATOM 0 HG22 VAL A 59 -0.394 10.403 -10.216 1.00 1.76 H new ATOM 0 HG23 VAL A 59 0.816 9.643 -9.155 1.00 1.76 H new ATOM 934 N ASP A 60 -2.434 12.452 -6.253 1.00 0.89 N ATOM 935 CA ASP A 60 -3.222 12.590 -5.045 1.00 0.94 C ATOM 936 C ASP A 60 -4.064 11.323 -4.914 1.00 0.97 C ATOM 937 O ASP A 60 -4.796 10.948 -5.825 1.00 1.09 O ATOM 938 CB ASP A 60 -4.059 13.869 -5.100 1.00 1.20 C ATOM 939 CG ASP A 60 -3.131 15.087 -5.052 1.00 1.86 C ATOM 940 OD1 ASP A 60 -2.788 15.588 -6.146 1.00 2.80 O ATOM 941 OD2 ASP A 60 -2.717 15.460 -3.930 1.00 2.62 O ATOM 0 H ASP A 60 -2.786 12.979 -7.052 1.00 0.89 H new ATOM 0 HA ASP A 60 -2.595 12.690 -4.159 1.00 0.94 H new ATOM 0 HB2 ASP A 60 -4.655 13.888 -6.013 1.00 1.20 H new ATOM 0 HB3 ASP A 60 -4.757 13.896 -4.263 1.00 1.20 H new ATOM 946 N ILE A 61 -3.899 10.618 -3.798 1.00 0.90 N ATOM 947 CA ILE A 61 -4.506 9.326 -3.523 1.00 0.95 C ATOM 948 C ILE A 61 -6.003 9.489 -3.249 1.00 1.16 C ATOM 949 O ILE A 61 -6.768 8.533 -3.366 1.00 1.21 O ATOM 950 CB ILE A 61 -3.757 8.727 -2.317 1.00 0.89 C ATOM 951 CG1 ILE A 61 -2.244 8.671 -2.542 1.00 0.75 C ATOM 952 CG2 ILE A 61 -4.173 7.311 -1.946 1.00 0.95 C ATOM 953 CD1 ILE A 61 -1.872 8.128 -3.915 1.00 0.71 C ATOM 0 H ILE A 61 -3.314 10.948 -3.031 1.00 0.90 H new ATOM 0 HA ILE A 61 -4.424 8.655 -4.378 1.00 0.95 H new ATOM 0 HB ILE A 61 -4.027 9.408 -1.510 1.00 0.89 H new ATOM 0 HG12 ILE A 61 -1.827 9.671 -2.427 1.00 0.75 H new ATOM 0 HG13 ILE A 61 -1.790 8.046 -1.774 1.00 0.75 H new ATOM 0 HG21 ILE A 61 -3.592 6.974 -1.087 1.00 0.95 H new ATOM 0 HG22 ILE A 61 -5.234 7.297 -1.695 1.00 0.95 H new ATOM 0 HG23 ILE A 61 -3.991 6.646 -2.790 1.00 0.95 H new ATOM 0 HD11 ILE A 61 -0.787 8.111 -4.018 1.00 0.71 H new ATOM 0 HD12 ILE A 61 -2.262 7.116 -4.024 1.00 0.71 H new ATOM 0 HD13 ILE A 61 -2.300 8.767 -4.687 1.00 0.71 H new ATOM 965 N GLU A 62 -6.418 10.688 -2.834 1.00 1.33 N ATOM 966 CA GLU A 62 -7.801 10.970 -2.479 1.00 1.52 C ATOM 967 C GLU A 62 -8.710 10.772 -3.691 1.00 1.93 C ATOM 968 O GLU A 62 -8.592 11.481 -4.687 1.00 2.79 O ATOM 969 CB GLU A 62 -7.938 12.394 -1.916 1.00 2.57 C ATOM 970 CG GLU A 62 -9.239 12.526 -1.104 1.00 2.66 C ATOM 971 CD GLU A 62 -9.311 13.829 -0.294 1.00 3.94 C ATOM 972 OE1 GLU A 62 -9.556 14.879 -0.923 1.00 5.13 O ATOM 973 OE2 GLU A 62 -9.113 13.767 0.947 1.00 4.40 O ATOM 0 H GLU A 62 -5.797 11.491 -2.736 1.00 1.33 H new ATOM 0 HA GLU A 62 -8.110 10.271 -1.701 1.00 1.52 H new ATOM 0 HB2 GLU A 62 -7.081 12.626 -1.283 1.00 2.57 H new ATOM 0 HB3 GLU A 62 -7.936 13.117 -2.732 1.00 2.57 H new ATOM 0 HG2 GLU A 62 -10.091 12.479 -1.783 1.00 2.66 H new ATOM 0 HG3 GLU A 62 -9.325 11.677 -0.425 1.00 2.66 H new