USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 369 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 35 CYS SG : rot 168:sc= 2.05 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.216 K(o=-9.4,f=-13) USER MOD Set 1.3: A 54 CYS SG : rot -167:sc= -3.97! USER MOD Set 1.4: A 57 CYS SG : rot -162:sc= -7.26! USER MOD Set 2.1: A 17 CYS SG : rot -150:sc= -3.73! USER MOD Set 2.2: A 20 CYS SG : rot -27:sc= -6.36! USER MOD Set 2.3: A 40 HIS : no HD1:sc= 0.603 K(o=-10,f=-14) USER MOD Set 2.4: A 43 CYS SG : rot 127:sc= -0.961 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.9) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0182 USER MOD Single : A 51 ASN : amide:sc= -1.19 K(o=-1.2,f=-5.6!) USER MOD Single : A 52 LYS NZ :NH3+ -136:sc= 1.17 (180deg=0.769) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.340 -8.023 3.950 1.00 0.48 N ATOM 186 CA GLU A 14 -1.178 -7.766 2.531 1.00 0.62 C ATOM 187 C GLU A 14 -2.272 -8.521 1.775 1.00 0.92 C ATOM 188 O GLU A 14 -2.441 -9.724 1.962 1.00 1.37 O ATOM 189 CB GLU A 14 0.233 -8.147 2.047 1.00 1.17 C ATOM 190 CG GLU A 14 0.527 -9.644 1.870 1.00 1.73 C ATOM 191 CD GLU A 14 1.890 -9.859 1.212 1.00 2.38 C ATOM 192 OE1 GLU A 14 2.876 -9.283 1.718 1.00 2.87 O ATOM 193 OE2 GLU A 14 1.910 -10.566 0.177 1.00 3.39 O ATOM 0 HA GLU A 14 -1.282 -6.699 2.335 1.00 0.62 H new ATOM 0 HB2 GLU A 14 0.409 -7.652 1.092 1.00 1.17 H new ATOM 0 HB3 GLU A 14 0.955 -7.741 2.755 1.00 1.17 H new ATOM 0 HG2 GLU A 14 0.505 -10.140 2.840 1.00 1.73 H new ATOM 0 HG3 GLU A 14 -0.252 -10.102 1.260 1.00 1.73 H new ATOM 200 N GLU A 15 -3.033 -7.846 0.912 1.00 1.00 N ATOM 201 CA GLU A 15 -3.965 -8.547 0.055 1.00 1.26 C ATOM 202 C GLU A 15 -4.024 -7.915 -1.338 1.00 1.30 C ATOM 203 O GLU A 15 -5.063 -7.421 -1.764 1.00 2.62 O ATOM 204 CB GLU A 15 -5.328 -8.695 0.751 1.00 1.55 C ATOM 205 CG GLU A 15 -6.052 -9.933 0.206 1.00 1.88 C ATOM 206 CD GLU A 15 -7.400 -10.154 0.896 1.00 2.43 C ATOM 207 OE1 GLU A 15 -7.389 -10.358 2.130 1.00 3.18 O ATOM 208 OE2 GLU A 15 -8.424 -10.135 0.177 1.00 3.10 O ATOM 0 H GLU A 15 -3.018 -6.833 0.795 1.00 1.00 H new ATOM 0 HA GLU A 15 -3.609 -9.563 -0.116 1.00 1.26 H new ATOM 0 HB2 GLU A 15 -5.190 -8.787 1.828 1.00 1.55 H new ATOM 0 HB3 GLU A 15 -5.933 -7.804 0.582 1.00 1.55 H new ATOM 0 HG2 GLU A 15 -6.207 -9.820 -0.867 1.00 1.88 H new ATOM 0 HG3 GLU A 15 -5.424 -10.812 0.346 1.00 1.88 H new ATOM 215 N LYS A 16 -2.899 -8.003 -2.068 1.00 0.85 N ATOM 216 CA LYS A 16 -2.734 -7.546 -3.454 1.00 0.74 C ATOM 217 C LYS A 16 -2.634 -6.020 -3.500 1.00 0.64 C ATOM 218 O LYS A 16 -3.079 -5.328 -2.587 1.00 0.94 O ATOM 219 CB LYS A 16 -3.831 -8.121 -4.373 1.00 0.83 C ATOM 220 CG LYS A 16 -4.083 -9.628 -4.155 1.00 2.09 C ATOM 221 CD LYS A 16 -2.824 -10.516 -4.201 1.00 4.26 C ATOM 222 CE LYS A 16 -2.949 -11.647 -3.174 1.00 5.88 C ATOM 223 NZ LYS A 16 -1.656 -12.330 -2.935 1.00 7.99 N ATOM 0 H LYS A 16 -2.045 -8.412 -1.690 1.00 0.85 H new ATOM 0 HA LYS A 16 -1.795 -7.934 -3.848 1.00 0.74 H new ATOM 0 HB2 LYS A 16 -4.760 -7.576 -4.203 1.00 0.83 H new ATOM 0 HB3 LYS A 16 -3.549 -7.954 -5.412 1.00 0.83 H new ATOM 0 HG2 LYS A 16 -4.569 -9.763 -3.188 1.00 2.09 H new ATOM 0 HG3 LYS A 16 -4.783 -9.977 -4.915 1.00 2.09 H new ATOM 0 HD2 LYS A 16 -2.698 -10.932 -5.200 1.00 4.26 H new ATOM 0 HD3 LYS A 16 -1.938 -9.917 -3.991 1.00 4.26 H new ATOM 0 HE2 LYS A 16 -3.324 -11.242 -2.234 1.00 5.88 H new ATOM 0 HE3 LYS A 16 -3.683 -12.373 -3.523 1.00 5.88 H new ATOM 0 HZ1 LYS A 16 -1.788 -13.087 -2.234 1.00 7.99 H new ATOM 0 HZ2 LYS A 16 -1.310 -12.739 -3.826 1.00 7.99 H new ATOM 0 HZ3 LYS A 16 -0.962 -11.644 -2.577 1.00 7.99 H new ATOM 237 N CYS A 17 -1.950 -5.483 -4.513 1.00 0.45 N ATOM 238 CA CYS A 17 -1.779 -4.064 -4.622 1.00 0.41 C ATOM 239 C CYS A 17 -3.062 -3.501 -5.227 1.00 0.39 C ATOM 240 O CYS A 17 -3.777 -4.158 -5.976 1.00 0.43 O ATOM 241 CB CYS A 17 -0.534 -3.755 -5.462 1.00 0.38 C ATOM 242 SG CYS A 17 0.006 -2.017 -5.361 1.00 0.49 S ATOM 0 H CYS A 17 -1.513 -6.023 -5.260 1.00 0.45 H new ATOM 0 HA CYS A 17 -1.614 -3.595 -3.652 1.00 0.41 H new ATOM 0 HB2 CYS A 17 0.282 -4.399 -5.136 1.00 0.38 H new ATOM 0 HB3 CYS A 17 -0.739 -4.003 -6.504 1.00 0.38 H new ATOM 0 HG CYS A 17 0.583 -1.676 -6.475 1.00 0.49 H new ATOM 247 N THR A 18 -3.354 -2.258 -4.883 1.00 0.55 N ATOM 248 CA THR A 18 -4.552 -1.582 -5.354 1.00 0.60 C ATOM 249 C THR A 18 -4.187 -0.246 -5.986 1.00 0.58 C ATOM 250 O THR A 18 -4.885 0.240 -6.865 1.00 0.64 O ATOM 251 CB THR A 18 -5.583 -1.538 -4.224 1.00 0.65 C ATOM 252 OG1 THR A 18 -6.856 -1.887 -4.719 1.00 1.62 O ATOM 253 CG2 THR A 18 -5.682 -0.178 -3.552 1.00 1.41 C ATOM 0 H THR A 18 -2.769 -1.690 -4.271 1.00 0.55 H new ATOM 0 HA THR A 18 -5.038 -2.132 -6.160 1.00 0.60 H new ATOM 0 HB THR A 18 -5.243 -2.253 -3.475 1.00 0.65 H new ATOM 0 HG1 THR A 18 -7.510 -1.858 -3.990 1.00 1.62 H new ATOM 0 HG21 THR A 18 -6.431 -0.217 -2.761 1.00 1.41 H new ATOM 0 HG22 THR A 18 -4.715 0.088 -3.124 1.00 1.41 H new ATOM 0 HG23 THR A 18 -5.971 0.572 -4.289 1.00 1.41 H new ATOM 261 N ILE A 19 -3.047 0.330 -5.605 1.00 0.54 N ATOM 262 CA ILE A 19 -2.553 1.557 -6.184 1.00 0.55 C ATOM 263 C ILE A 19 -2.124 1.309 -7.624 1.00 0.67 C ATOM 264 O ILE A 19 -2.324 2.167 -8.476 1.00 0.81 O ATOM 265 CB ILE A 19 -1.414 2.066 -5.291 1.00 0.48 C ATOM 266 CG1 ILE A 19 -2.002 2.554 -3.956 1.00 0.41 C ATOM 267 CG2 ILE A 19 -0.626 3.189 -5.964 1.00 0.55 C ATOM 268 CD1 ILE A 19 -1.869 1.540 -2.821 1.00 0.38 C ATOM 0 H ILE A 19 -2.443 -0.054 -4.878 1.00 0.54 H new ATOM 0 HA ILE A 19 -3.324 2.327 -6.226 1.00 0.55 H new ATOM 0 HB ILE A 19 -0.720 1.245 -5.115 1.00 0.48 H new ATOM 0 HG12 ILE A 19 -1.504 3.479 -3.666 1.00 0.41 H new ATOM 0 HG13 ILE A 19 -3.056 2.791 -4.098 1.00 0.41 H new ATOM 0 HG21 ILE A 19 0.172 3.522 -5.300 1.00 0.55 H new ATOM 0 HG22 ILE A 19 -0.194 2.823 -6.895 1.00 0.55 H new ATOM 0 HG23 ILE A 19 -1.293 4.024 -6.178 1.00 0.55 H new ATOM 0 HD11 ILE A 19 -2.305 1.953 -1.911 1.00 0.38 H new ATOM 0 HD12 ILE A 19 -2.392 0.622 -3.090 1.00 0.38 H new ATOM 0 HD13 ILE A 19 -0.815 1.321 -2.651 1.00 0.38 H new ATOM 280 N CYS A 20 -1.569 0.127 -7.901 1.00 0.68 N ATOM 281 CA CYS A 20 -1.277 -0.271 -9.271 1.00 0.77 C ATOM 282 C CYS A 20 -2.373 -1.192 -9.817 1.00 0.63 C ATOM 283 O CYS A 20 -2.149 -1.921 -10.780 1.00 0.59 O ATOM 284 CB CYS A 20 0.097 -0.944 -9.324 1.00 1.06 C ATOM 285 SG CYS A 20 0.322 -2.172 -8.014 1.00 1.24 S ATOM 0 H CYS A 20 -1.316 -0.565 -7.196 1.00 0.68 H new ATOM 0 HA CYS A 20 -1.256 0.615 -9.906 1.00 0.77 H new ATOM 0 HB2 CYS A 20 0.224 -1.425 -10.294 1.00 1.06 H new ATOM 0 HB3 CYS A 20 0.873 -0.183 -9.241 1.00 1.06 H new ATOM 0 HG CYS A 20 -0.416 -1.856 -6.992 1.00 1.24 H new ATOM 290 N LEU A 21 -3.559 -1.141 -9.205 1.00 0.65 N ATOM 291 CA LEU A 21 -4.746 -1.918 -9.543 1.00 0.65 C ATOM 292 C LEU A 21 -4.458 -3.369 -9.967 1.00 0.65 C ATOM 293 O LEU A 21 -5.104 -3.914 -10.861 1.00 0.83 O ATOM 294 CB LEU A 21 -5.605 -1.141 -10.544 1.00 0.70 C ATOM 295 CG LEU A 21 -6.896 -0.610 -9.905 1.00 0.57 C ATOM 296 CD1 LEU A 21 -6.750 0.870 -9.554 1.00 0.81 C ATOM 297 CD2 LEU A 21 -8.065 -0.779 -10.870 1.00 0.82 C ATOM 0 H LEU A 21 -3.722 -0.518 -8.414 1.00 0.65 H new ATOM 0 HA LEU A 21 -5.323 -2.046 -8.627 1.00 0.65 H new ATOM 0 HB2 LEU A 21 -5.029 -0.307 -10.945 1.00 0.70 H new ATOM 0 HB3 LEU A 21 -5.856 -1.788 -11.385 1.00 0.70 H new ATOM 0 HG LEU A 21 -7.085 -1.179 -8.995 1.00 0.57 H new ATOM 0 HD11 LEU A 21 -7.674 1.230 -9.102 1.00 0.81 H new ATOM 0 HD12 LEU A 21 -5.928 0.997 -8.849 1.00 0.81 H new ATOM 0 HD13 LEU A 21 -6.543 1.440 -10.460 1.00 0.81 H new ATOM 0 HD21 LEU A 21 -8.976 -0.399 -10.408 1.00 0.82 H new ATOM 0 HD22 LEU A 21 -7.864 -0.223 -11.786 1.00 0.82 H new ATOM 0 HD23 LEU A 21 -8.191 -1.835 -11.107 1.00 0.82 H new ATOM 309 N SER A 22 -3.501 -4.029 -9.317 1.00 0.63 N ATOM 310 CA SER A 22 -3.134 -5.378 -9.721 1.00 0.62 C ATOM 311 C SER A 22 -2.434 -6.145 -8.601 1.00 0.56 C ATOM 312 O SER A 22 -2.061 -5.593 -7.573 1.00 0.46 O ATOM 313 CB SER A 22 -2.244 -5.312 -10.966 1.00 0.67 C ATOM 314 OG SER A 22 -2.368 -6.521 -11.689 1.00 1.27 O ATOM 0 H SER A 22 -2.977 -3.658 -8.524 1.00 0.63 H new ATOM 0 HA SER A 22 -4.050 -5.922 -9.952 1.00 0.62 H new ATOM 0 HB2 SER A 22 -2.535 -4.468 -11.592 1.00 0.67 H new ATOM 0 HB3 SER A 22 -1.205 -5.151 -10.677 1.00 0.67 H new ATOM 0 HG SER A 22 -1.802 -6.484 -12.488 1.00 1.27 H new ATOM 320 N ILE A 23 -2.252 -7.447 -8.791 1.00 0.65 N ATOM 321 CA ILE A 23 -1.579 -8.287 -7.826 1.00 0.61 C ATOM 322 C ILE A 23 -0.138 -7.847 -7.622 1.00 0.53 C ATOM 323 O ILE A 23 0.502 -7.297 -8.516 1.00 0.54 O ATOM 324 CB ILE A 23 -1.736 -9.759 -8.207 1.00 0.67 C ATOM 325 CG1 ILE A 23 -1.272 -10.153 -9.615 1.00 0.66 C ATOM 326 CG2 ILE A 23 -3.212 -10.128 -8.068 1.00 0.98 C ATOM 327 CD1 ILE A 23 0.194 -10.552 -9.608 1.00 2.17 C ATOM 0 H ILE A 23 -2.570 -7.944 -9.623 1.00 0.65 H new ATOM 0 HA ILE A 23 -2.052 -8.172 -6.851 1.00 0.61 H new ATOM 0 HB ILE A 23 -1.078 -10.304 -7.530 1.00 0.67 H new ATOM 0 HG12 ILE A 23 -1.877 -10.981 -9.984 1.00 0.66 H new ATOM 0 HG13 ILE A 23 -1.423 -9.318 -10.299 1.00 0.66 H new ATOM 0 HG21 ILE A 23 -3.352 -11.176 -8.335 1.00 0.98 H new ATOM 0 HG22 ILE A 23 -3.531 -9.970 -7.038 1.00 0.98 H new ATOM 0 HG23 ILE A 23 -3.808 -9.502 -8.732 1.00 0.98 H new ATOM 0 HD11 ILE A 23 0.501 -10.827 -10.617 1.00 2.17 H new ATOM 0 HD12 ILE A 23 0.798 -9.713 -9.261 1.00 2.17 H new ATOM 0 HD13 ILE A 23 0.337 -11.402 -8.941 1.00 2.17 H new ATOM 339 N LEU A 24 0.362 -8.074 -6.407 1.00 0.50 N ATOM 340 CA LEU A 24 1.750 -7.844 -6.103 1.00 0.48 C ATOM 341 C LEU A 24 2.615 -8.827 -6.869 1.00 0.59 C ATOM 342 O LEU A 24 2.217 -9.949 -7.173 1.00 0.66 O ATOM 343 CB LEU A 24 1.998 -8.001 -4.600 1.00 0.51 C ATOM 344 CG LEU A 24 1.680 -6.726 -3.819 1.00 0.41 C ATOM 345 CD1 LEU A 24 1.769 -6.982 -2.314 1.00 0.51 C ATOM 346 CD2 LEU A 24 2.626 -5.579 -4.175 1.00 0.52 C ATOM 0 H LEU A 24 -0.189 -8.419 -5.621 1.00 0.50 H new ATOM 0 HA LEU A 24 2.009 -6.828 -6.399 1.00 0.48 H new ATOM 0 HB2 LEU A 24 1.388 -8.819 -4.218 1.00 0.51 H new ATOM 0 HB3 LEU A 24 3.040 -8.275 -4.433 1.00 0.51 H new ATOM 0 HG LEU A 24 0.665 -6.438 -4.095 1.00 0.41 H new ATOM 0 HD11 LEU A 24 1.540 -6.063 -1.774 1.00 0.51 H new ATOM 0 HD12 LEU A 24 1.054 -7.756 -2.034 1.00 0.51 H new ATOM 0 HD13 LEU A 24 2.777 -7.310 -2.060 1.00 0.51 H new ATOM 0 HD21 LEU A 24 2.361 -4.695 -3.595 1.00 0.52 H new ATOM 0 HD22 LEU A 24 3.652 -5.869 -3.946 1.00 0.52 H new ATOM 0 HD23 LEU A 24 2.541 -5.354 -5.238 1.00 0.52 H new ATOM 410 N ASP A 29 11.374 -5.169 -3.168 1.00 0.55 N ATOM 411 CA ASP A 29 11.152 -4.755 -1.790 1.00 0.34 C ATOM 412 C ASP A 29 9.767 -4.122 -1.692 1.00 0.35 C ATOM 413 O ASP A 29 9.429 -3.220 -2.462 1.00 0.48 O ATOM 414 CB ASP A 29 12.239 -3.781 -1.308 1.00 0.55 C ATOM 415 CG ASP A 29 12.492 -3.961 0.190 1.00 1.03 C ATOM 416 OD1 ASP A 29 13.216 -4.915 0.543 1.00 1.78 O ATOM 417 OD2 ASP A 29 11.961 -3.144 0.980 1.00 2.15 O ATOM 0 HA ASP A 29 11.207 -5.628 -1.140 1.00 0.34 H new ATOM 0 HB2 ASP A 29 13.162 -3.953 -1.862 1.00 0.55 H new ATOM 0 HB3 ASP A 29 11.932 -2.755 -1.511 1.00 0.55 H new ATOM 422 N VAL A 30 8.947 -4.585 -0.753 1.00 0.36 N ATOM 423 CA VAL A 30 7.632 -4.025 -0.504 1.00 0.35 C ATOM 424 C VAL A 30 7.634 -3.251 0.804 1.00 0.35 C ATOM 425 O VAL A 30 8.636 -3.224 1.514 1.00 0.43 O ATOM 426 CB VAL A 30 6.581 -5.129 -0.498 1.00 0.38 C ATOM 427 CG1 VAL A 30 6.365 -5.648 -1.906 1.00 0.45 C ATOM 428 CG2 VAL A 30 6.965 -6.271 0.428 1.00 0.43 C ATOM 0 H VAL A 30 9.183 -5.366 -0.141 1.00 0.36 H new ATOM 0 HA VAL A 30 7.380 -3.330 -1.305 1.00 0.35 H new ATOM 0 HB VAL A 30 5.652 -4.700 -0.123 1.00 0.38 H new ATOM 0 HG11 VAL A 30 5.612 -6.436 -1.892 1.00 0.45 H new ATOM 0 HG12 VAL A 30 6.025 -4.834 -2.546 1.00 0.45 H new ATOM 0 HG13 VAL A 30 7.302 -6.048 -2.294 1.00 0.45 H new ATOM 0 HG21 VAL A 30 6.189 -7.036 0.403 1.00 0.43 H new ATOM 0 HG22 VAL A 30 7.911 -6.702 0.101 1.00 0.43 H new ATOM 0 HG23 VAL A 30 7.070 -5.895 1.446 1.00 0.43 H new ATOM 438 N ARG A 31 6.521 -2.591 1.132 1.00 0.32 N ATOM 439 CA ARG A 31 6.471 -1.788 2.344 1.00 0.35 C ATOM 440 C ARG A 31 5.040 -1.597 2.820 1.00 0.32 C ATOM 441 O ARG A 31 4.142 -1.370 2.015 1.00 0.35 O ATOM 442 CB ARG A 31 7.159 -0.438 2.098 1.00 0.38 C ATOM 443 CG ARG A 31 8.112 -0.038 3.229 1.00 0.54 C ATOM 444 CD ARG A 31 9.327 -0.974 3.202 1.00 1.41 C ATOM 445 NE ARG A 31 10.380 -0.570 4.135 1.00 1.82 N ATOM 446 CZ ARG A 31 11.504 -1.277 4.309 1.00 2.58 C ATOM 447 NH1 ARG A 31 11.780 -2.320 3.528 1.00 3.29 N ATOM 448 NH2 ARG A 31 12.355 -0.935 5.277 1.00 2.93 N ATOM 0 H ARG A 31 5.661 -2.598 0.584 1.00 0.32 H new ATOM 0 HA ARG A 31 7.005 -2.315 3.135 1.00 0.35 H new ATOM 0 HB2 ARG A 31 7.715 -0.485 1.161 1.00 0.38 H new ATOM 0 HB3 ARG A 31 6.399 0.335 1.980 1.00 0.38 H new ATOM 0 HG2 ARG A 31 8.430 0.997 3.107 1.00 0.54 H new ATOM 0 HG3 ARG A 31 7.605 -0.104 4.192 1.00 0.54 H new ATOM 0 HD2 ARG A 31 9.004 -1.987 3.443 1.00 1.41 H new ATOM 0 HD3 ARG A 31 9.735 -1.002 2.192 1.00 1.41 H new ATOM 0 HE ARG A 31 10.252 0.286 4.675 1.00 1.82 H new ATOM 0 HH11 ARG A 31 11.132 -2.588 2.787 1.00 3.29 H new ATOM 0 HH12 ARG A 31 12.639 -2.851 3.671 1.00 3.29 H new ATOM 0 HH21 ARG A 31 12.148 -0.139 5.880 1.00 2.93 H new ATOM 0 HH22 ARG A 31 13.213 -1.470 5.414 1.00 2.93 H new ATOM 462 N ARG A 32 4.815 -1.660 4.134 1.00 0.37 N ATOM 463 CA ARG A 32 3.507 -1.388 4.688 1.00 0.36 C ATOM 464 C ARG A 32 3.409 0.049 5.151 1.00 0.36 C ATOM 465 O ARG A 32 4.418 0.645 5.527 1.00 0.44 O ATOM 466 CB ARG A 32 3.150 -2.384 5.800 1.00 0.52 C ATOM 467 CG ARG A 32 4.142 -2.498 6.966 1.00 0.73 C ATOM 468 CD ARG A 32 4.991 -3.771 6.862 1.00 1.41 C ATOM 469 NE ARG A 32 5.726 -4.018 8.112 1.00 1.74 N ATOM 470 CZ ARG A 32 6.441 -5.118 8.389 1.00 2.50 C ATOM 471 NH1 ARG A 32 6.506 -6.125 7.524 1.00 3.50 N ATOM 472 NH2 ARG A 32 7.102 -5.206 9.546 1.00 2.87 N ATOM 0 H ARG A 32 5.527 -1.897 4.825 1.00 0.37 H new ATOM 0 HA ARG A 32 2.767 -1.526 3.899 1.00 0.36 H new ATOM 0 HB2 ARG A 32 2.177 -2.107 6.206 1.00 0.52 H new ATOM 0 HB3 ARG A 32 3.038 -3.371 5.350 1.00 0.52 H new ATOM 0 HG2 ARG A 32 4.794 -1.625 6.976 1.00 0.73 H new ATOM 0 HG3 ARG A 32 3.597 -2.500 7.910 1.00 0.73 H new ATOM 0 HD2 ARG A 32 4.349 -4.623 6.639 1.00 1.41 H new ATOM 0 HD3 ARG A 32 5.695 -3.677 6.035 1.00 1.41 H new ATOM 0 HE ARG A 32 5.689 -3.292 8.828 1.00 1.74 H new ATOM 0 HH11 ARG A 32 6.008 -6.067 6.636 1.00 3.50 H new ATOM 0 HH12 ARG A 32 7.054 -6.956 7.748 1.00 3.50 H new ATOM 0 HH21 ARG A 32 7.062 -4.438 10.216 1.00 2.87 H new ATOM 0 HH22 ARG A 32 7.647 -6.041 9.760 1.00 2.87 H new ATOM 486 N LEU A 33 2.197 0.604 5.112 1.00 0.36 N ATOM 487 CA LEU A 33 1.975 1.910 5.717 1.00 0.43 C ATOM 488 C LEU A 33 1.909 1.681 7.226 1.00 0.42 C ATOM 489 O LEU A 33 1.438 0.626 7.649 1.00 0.43 O ATOM 490 CB LEU A 33 0.709 2.632 5.217 1.00 0.54 C ATOM 491 CG LEU A 33 0.217 2.221 3.834 1.00 0.49 C ATOM 492 CD1 LEU A 33 -0.820 1.098 3.936 1.00 0.86 C ATOM 493 CD2 LEU A 33 -0.377 3.422 3.100 1.00 0.92 C ATOM 0 H LEU A 33 1.376 0.180 4.679 1.00 0.36 H new ATOM 0 HA LEU A 33 2.792 2.573 5.433 1.00 0.43 H new ATOM 0 HB2 LEU A 33 -0.093 2.459 5.934 1.00 0.54 H new ATOM 0 HB3 LEU A 33 0.904 3.704 5.209 1.00 0.54 H new ATOM 0 HG LEU A 33 1.071 1.850 3.267 1.00 0.49 H new ATOM 0 HD11 LEU A 33 -1.156 0.822 2.937 1.00 0.86 H new ATOM 0 HD12 LEU A 33 -0.371 0.231 4.421 1.00 0.86 H new ATOM 0 HD13 LEU A 33 -1.672 1.441 4.523 1.00 0.86 H new ATOM 0 HD21 LEU A 33 -0.723 3.111 2.114 1.00 0.92 H new ATOM 0 HD22 LEU A 33 -1.216 3.819 3.671 1.00 0.92 H new ATOM 0 HD23 LEU A 33 0.384 4.194 2.990 1.00 0.92 H new ATOM 505 N PRO A 34 2.280 2.666 8.055 1.00 0.53 N ATOM 506 CA PRO A 34 2.228 2.532 9.506 1.00 0.63 C ATOM 507 C PRO A 34 0.799 2.371 10.047 1.00 0.57 C ATOM 508 O PRO A 34 0.633 2.124 11.235 1.00 0.70 O ATOM 509 CB PRO A 34 2.939 3.774 10.055 1.00 0.81 C ATOM 510 CG PRO A 34 2.765 4.807 8.944 1.00 0.71 C ATOM 511 CD PRO A 34 2.800 3.965 7.669 1.00 0.63 C ATOM 0 HA PRO A 34 2.722 1.617 9.833 1.00 0.63 H new ATOM 0 HB2 PRO A 34 2.492 4.112 10.990 1.00 0.81 H new ATOM 0 HB3 PRO A 34 3.992 3.577 10.258 1.00 0.81 H new ATOM 0 HG2 PRO A 34 1.824 5.348 9.042 1.00 0.71 H new ATOM 0 HG3 PRO A 34 3.563 5.550 8.957 1.00 0.71 H new ATOM 0 HD2 PRO A 34 2.192 4.415 6.884 1.00 0.63 H new ATOM 0 HD3 PRO A 34 3.815 3.883 7.279 1.00 0.63 H new ATOM 519 N CYS A 35 -0.222 2.460 9.183 1.00 0.49 N ATOM 520 CA CYS A 35 -1.583 2.026 9.465 1.00 0.53 C ATOM 521 C CYS A 35 -1.572 0.590 10.007 1.00 0.62 C ATOM 522 O CYS A 35 -2.149 0.333 11.057 1.00 0.90 O ATOM 523 CB CYS A 35 -2.390 2.095 8.159 1.00 0.62 C ATOM 524 SG CYS A 35 -4.018 1.303 8.339 1.00 1.18 S ATOM 0 H CYS A 35 -0.113 2.847 8.246 1.00 0.49 H new ATOM 0 HA CYS A 35 -2.037 2.671 10.217 1.00 0.53 H new ATOM 0 HB2 CYS A 35 -2.521 3.137 7.866 1.00 0.62 H new ATOM 0 HB3 CYS A 35 -1.833 1.607 7.360 1.00 0.62 H new ATOM 0 HG CYS A 35 -4.764 1.607 7.318 1.00 1.18 H new ATOM 529 N MET A 36 -0.991 -0.336 9.234 1.00 0.48 N ATOM 530 CA MET A 36 -1.072 -1.788 9.323 1.00 0.52 C ATOM 531 C MET A 36 -0.939 -2.341 7.902 1.00 0.51 C ATOM 532 O MET A 36 -0.071 -3.161 7.623 1.00 0.73 O ATOM 533 CB MET A 36 -2.390 -2.299 9.930 1.00 0.58 C ATOM 534 CG MET A 36 -2.379 -2.502 11.451 1.00 1.65 C ATOM 535 SD MET A 36 -3.251 -3.999 11.993 1.00 2.49 S ATOM 536 CE MET A 36 -4.430 -3.267 13.157 1.00 3.58 C ATOM 0 H MET A 36 -0.395 -0.052 8.456 1.00 0.48 H new ATOM 0 HA MET A 36 -0.276 -2.126 9.986 1.00 0.52 H new ATOM 0 HB2 MET A 36 -3.183 -1.594 9.680 1.00 0.58 H new ATOM 0 HB3 MET A 36 -2.645 -3.247 9.456 1.00 0.58 H new ATOM 0 HG2 MET A 36 -1.346 -2.549 11.795 1.00 1.65 H new ATOM 0 HG3 MET A 36 -2.834 -1.634 11.928 1.00 1.65 H new ATOM 0 HE1 MET A 36 -5.052 -4.052 13.587 1.00 3.58 H new ATOM 0 HE2 MET A 36 -3.887 -2.757 13.953 1.00 3.58 H new ATOM 0 HE3 MET A 36 -5.062 -2.551 12.632 1.00 3.58 H new ATOM 546 N HIS A 37 -1.840 -1.916 7.006 1.00 0.38 N ATOM 547 CA HIS A 37 -2.004 -2.530 5.690 1.00 0.36 C ATOM 548 C HIS A 37 -0.707 -2.454 4.879 1.00 0.30 C ATOM 549 O HIS A 37 0.090 -1.536 5.063 1.00 0.37 O ATOM 550 CB HIS A 37 -3.164 -1.863 4.934 1.00 0.40 C ATOM 551 CG HIS A 37 -4.510 -2.069 5.601 1.00 0.46 C ATOM 552 ND1 HIS A 37 -5.299 -1.148 6.308 1.00 0.41 N ATOM 553 CD2 HIS A 37 -5.144 -3.277 5.613 1.00 0.67 C ATOM 554 CE1 HIS A 37 -6.349 -1.847 6.765 1.00 0.57 C ATOM 555 NE2 HIS A 37 -6.287 -3.127 6.362 1.00 0.72 N ATOM 0 H HIS A 37 -2.474 -1.136 7.178 1.00 0.38 H new ATOM 0 HA HIS A 37 -2.242 -3.584 5.831 1.00 0.36 H new ATOM 0 HB2 HIS A 37 -2.967 -0.794 4.850 1.00 0.40 H new ATOM 0 HB3 HIS A 37 -3.204 -2.260 3.920 1.00 0.40 H new ATOM 0 HD2 HIS A 37 -4.811 -4.181 5.126 1.00 0.67 H new ATOM 0 HE1 HIS A 37 -7.139 -1.435 7.376 1.00 0.57 H new ATOM 0 HE2 HIS A 37 -6.967 -3.857 6.574 1.00 0.72 H new ATOM 563 N LEU A 38 -0.504 -3.392 3.950 1.00 0.28 N ATOM 564 CA LEU A 38 0.755 -3.495 3.216 1.00 0.26 C ATOM 565 C LEU A 38 0.548 -3.217 1.744 1.00 0.28 C ATOM 566 O LEU A 38 -0.512 -3.517 1.202 1.00 0.34 O ATOM 567 CB LEU A 38 1.416 -4.851 3.448 1.00 0.32 C ATOM 568 CG LEU A 38 2.793 -5.028 2.782 1.00 0.35 C ATOM 569 CD1 LEU A 38 3.697 -5.940 3.612 1.00 0.81 C ATOM 570 CD2 LEU A 38 2.721 -5.639 1.377 1.00 0.81 C ATOM 0 H LEU A 38 -1.199 -4.092 3.690 1.00 0.28 H new ATOM 0 HA LEU A 38 1.434 -2.733 3.599 1.00 0.26 H new ATOM 0 HB2 LEU A 38 1.526 -5.005 4.521 1.00 0.32 H new ATOM 0 HB3 LEU A 38 0.749 -5.631 3.081 1.00 0.32 H new ATOM 0 HG LEU A 38 3.195 -4.017 2.714 1.00 0.35 H new ATOM 0 HD11 LEU A 38 4.662 -6.045 3.116 1.00 0.81 H new ATOM 0 HD12 LEU A 38 3.843 -5.505 4.601 1.00 0.81 H new ATOM 0 HD13 LEU A 38 3.231 -6.920 3.712 1.00 0.81 H new ATOM 0 HD21 LEU A 38 3.728 -5.734 0.970 1.00 0.81 H new ATOM 0 HD22 LEU A 38 2.257 -6.624 1.432 1.00 0.81 H new ATOM 0 HD23 LEU A 38 2.127 -4.994 0.730 1.00 0.81 H new ATOM 582 N PHE A 39 1.588 -2.683 1.103 1.00 0.27 N ATOM 583 CA PHE A 39 1.594 -2.445 -0.330 1.00 0.28 C ATOM 584 C PHE A 39 2.983 -2.661 -0.915 1.00 0.24 C ATOM 585 O PHE A 39 3.920 -3.043 -0.226 1.00 0.26 O ATOM 586 CB PHE A 39 1.072 -1.026 -0.612 1.00 0.32 C ATOM 587 CG PHE A 39 -0.435 -0.981 -0.629 1.00 0.38 C ATOM 588 CD1 PHE A 39 -1.127 -1.772 -1.562 1.00 1.40 C ATOM 589 CD2 PHE A 39 -1.143 -0.224 0.316 1.00 1.53 C ATOM 590 CE1 PHE A 39 -2.528 -1.814 -1.551 1.00 1.45 C ATOM 591 CE2 PHE A 39 -2.545 -0.263 0.324 1.00 1.55 C ATOM 592 CZ PHE A 39 -3.237 -1.035 -0.628 1.00 0.57 C ATOM 0 H PHE A 39 2.451 -2.404 1.570 1.00 0.27 H new ATOM 0 HA PHE A 39 0.933 -3.162 -0.817 1.00 0.28 H new ATOM 0 HB2 PHE A 39 1.448 -0.342 0.148 1.00 0.32 H new ATOM 0 HB3 PHE A 39 1.458 -0.680 -1.571 1.00 0.32 H new ATOM 0 HD1 PHE A 39 -0.577 -2.350 -2.290 1.00 1.40 H new ATOM 0 HD2 PHE A 39 -0.612 0.385 1.033 1.00 1.53 H new ATOM 0 HE1 PHE A 39 -3.058 -2.444 -2.250 1.00 1.45 H new ATOM 0 HE2 PHE A 39 -3.095 0.301 1.063 1.00 1.55 H new ATOM 0 HZ PHE A 39 -4.317 -1.027 -0.647 1.00 0.57 H new ATOM 602 N HIS A 40 3.116 -2.415 -2.216 1.00 0.25 N ATOM 603 CA HIS A 40 4.412 -2.209 -2.839 1.00 0.31 C ATOM 604 C HIS A 40 5.099 -1.031 -2.155 1.00 0.26 C ATOM 605 O HIS A 40 4.447 -0.035 -1.851 1.00 0.23 O ATOM 606 CB HIS A 40 4.209 -1.836 -4.305 1.00 0.48 C ATOM 607 CG HIS A 40 4.257 -2.895 -5.353 1.00 0.39 C ATOM 608 ND1 HIS A 40 3.353 -2.900 -6.410 1.00 0.45 N ATOM 609 CD2 HIS A 40 5.324 -3.692 -5.647 1.00 0.48 C ATOM 610 CE1 HIS A 40 3.889 -3.704 -7.338 1.00 0.63 C ATOM 611 NE2 HIS A 40 5.064 -4.200 -6.900 1.00 0.65 N ATOM 0 H HIS A 40 2.329 -2.354 -2.862 1.00 0.25 H new ATOM 0 HA HIS A 40 5.009 -3.117 -2.753 1.00 0.31 H new ATOM 0 HB2 HIS A 40 3.239 -1.344 -4.384 1.00 0.48 H new ATOM 0 HB3 HIS A 40 4.965 -1.093 -4.559 1.00 0.48 H new ATOM 0 HD2 HIS A 40 6.189 -3.884 -5.029 1.00 0.48 H new ATOM 0 HE1 HIS A 40 3.445 -3.923 -8.298 1.00 0.63 H new ATOM 0 HE2 HIS A 40 5.663 -4.847 -7.414 1.00 0.65 H new ATOM 619 N GLN A 41 6.420 -1.094 -2.008 1.00 0.30 N ATOM 620 CA GLN A 41 7.199 0.018 -1.492 1.00 0.29 C ATOM 621 C GLN A 41 7.051 1.214 -2.411 1.00 0.27 C ATOM 622 O GLN A 41 6.566 2.263 -2.001 1.00 0.26 O ATOM 623 CB GLN A 41 8.670 -0.401 -1.332 1.00 0.34 C ATOM 624 CG GLN A 41 9.543 0.689 -0.692 1.00 0.45 C ATOM 625 CD GLN A 41 10.498 1.311 -1.706 1.00 1.06 C ATOM 626 OE1 GLN A 41 10.081 2.032 -2.602 1.00 2.31 O ATOM 627 NE2 GLN A 41 11.791 1.036 -1.595 1.00 1.64 N ATOM 0 H GLN A 41 6.975 -1.917 -2.244 1.00 0.30 H new ATOM 0 HA GLN A 41 6.829 0.304 -0.507 1.00 0.29 H new ATOM 0 HB2 GLN A 41 8.720 -1.303 -0.721 1.00 0.34 H new ATOM 0 HB3 GLN A 41 9.077 -0.656 -2.311 1.00 0.34 H new ATOM 0 HG2 GLN A 41 8.905 1.465 -0.269 1.00 0.45 H new ATOM 0 HG3 GLN A 41 10.114 0.261 0.132 1.00 0.45 H new ATOM 0 HE21 GLN A 41 12.121 0.433 -0.842 1.00 1.64 H new ATOM 0 HE22 GLN A 41 12.455 1.428 -2.263 1.00 1.64 H new ATOM 636 N VAL A 42 7.407 1.028 -3.679 1.00 0.30 N ATOM 637 CA VAL A 42 7.345 2.122 -4.638 1.00 0.32 C ATOM 638 C VAL A 42 5.927 2.675 -4.739 1.00 0.31 C ATOM 639 O VAL A 42 5.730 3.852 -5.029 1.00 0.37 O ATOM 640 CB VAL A 42 7.923 1.673 -5.992 1.00 0.38 C ATOM 641 CG1 VAL A 42 6.877 1.355 -7.068 1.00 0.48 C ATOM 642 CG2 VAL A 42 8.896 2.730 -6.521 1.00 0.48 C ATOM 0 H VAL A 42 7.737 0.142 -4.061 1.00 0.30 H new ATOM 0 HA VAL A 42 7.966 2.948 -4.289 1.00 0.32 H new ATOM 0 HB VAL A 42 8.435 0.732 -5.789 1.00 0.38 H new ATOM 0 HG11 VAL A 42 7.380 1.048 -7.985 1.00 0.48 H new ATOM 0 HG12 VAL A 42 6.231 0.548 -6.721 1.00 0.48 H new ATOM 0 HG13 VAL A 42 6.275 2.242 -7.264 1.00 0.48 H new ATOM 0 HG21 VAL A 42 9.301 2.405 -7.479 1.00 0.48 H new ATOM 0 HG22 VAL A 42 8.370 3.676 -6.651 1.00 0.48 H new ATOM 0 HG23 VAL A 42 9.711 2.863 -5.809 1.00 0.48 H new ATOM 652 N CYS A 43 4.929 1.827 -4.478 1.00 0.27 N ATOM 653 CA CYS A 43 3.557 2.281 -4.589 1.00 0.28 C ATOM 654 C CYS A 43 3.212 3.171 -3.414 1.00 0.29 C ATOM 655 O CYS A 43 2.502 4.149 -3.600 1.00 0.34 O ATOM 656 CB CYS A 43 2.597 1.118 -4.553 1.00 0.28 C ATOM 657 SG CYS A 43 2.559 0.373 -6.220 1.00 0.32 S ATOM 0 H CYS A 43 5.046 0.853 -4.197 1.00 0.27 H new ATOM 0 HA CYS A 43 3.468 2.816 -5.534 1.00 0.28 H new ATOM 0 HB2 CYS A 43 2.915 0.383 -3.813 1.00 0.28 H new ATOM 0 HB3 CYS A 43 1.602 1.453 -4.262 1.00 0.28 H new ATOM 0 HG CYS A 43 2.803 -0.901 -6.132 1.00 0.32 H new ATOM 662 N VAL A 44 3.650 2.824 -2.202 1.00 0.28 N ATOM 663 CA VAL A 44 3.322 3.597 -1.021 1.00 0.31 C ATOM 664 C VAL A 44 3.766 5.039 -1.225 1.00 0.34 C ATOM 665 O VAL A 44 3.141 5.950 -0.693 1.00 0.36 O ATOM 666 CB VAL A 44 3.954 2.922 0.209 1.00 0.34 C ATOM 667 CG1 VAL A 44 5.247 3.572 0.705 1.00 0.37 C ATOM 668 CG2 VAL A 44 2.935 2.874 1.345 1.00 0.39 C ATOM 0 H VAL A 44 4.235 2.008 -2.021 1.00 0.28 H new ATOM 0 HA VAL A 44 2.246 3.626 -0.848 1.00 0.31 H new ATOM 0 HB VAL A 44 4.235 1.920 -0.115 1.00 0.34 H new ATOM 0 HG11 VAL A 44 5.618 3.028 1.574 1.00 0.37 H new ATOM 0 HG12 VAL A 44 5.995 3.544 -0.087 1.00 0.37 H new ATOM 0 HG13 VAL A 44 5.051 4.608 0.982 1.00 0.37 H new ATOM 0 HG21 VAL A 44 3.383 2.396 2.216 1.00 0.39 H new ATOM 0 HG22 VAL A 44 2.631 3.888 1.604 1.00 0.39 H new ATOM 0 HG23 VAL A 44 2.062 2.304 1.027 1.00 0.39 H new ATOM 678 N ASP A 45 4.828 5.223 -2.011 1.00 0.35 N ATOM 679 CA ASP A 45 5.373 6.536 -2.340 1.00 0.39 C ATOM 680 C ASP A 45 4.443 7.291 -3.289 1.00 0.42 C ATOM 681 O ASP A 45 3.809 8.265 -2.885 1.00 0.48 O ATOM 682 CB ASP A 45 6.776 6.409 -2.940 1.00 0.42 C ATOM 683 CG ASP A 45 7.284 7.783 -3.371 1.00 0.55 C ATOM 684 OD1 ASP A 45 7.401 8.646 -2.475 1.00 1.65 O ATOM 685 OD2 ASP A 45 7.521 7.952 -4.587 1.00 1.63 O ATOM 0 H ASP A 45 5.339 4.452 -2.441 1.00 0.35 H new ATOM 0 HA ASP A 45 5.450 7.109 -1.416 1.00 0.39 H new ATOM 0 HB2 ASP A 45 7.456 5.974 -2.208 1.00 0.42 H new ATOM 0 HB3 ASP A 45 6.755 5.735 -3.796 1.00 0.42 H new ATOM 690 N GLN A 46 4.315 6.833 -4.540 1.00 0.41 N ATOM 691 CA GLN A 46 3.468 7.501 -5.534 1.00 0.49 C ATOM 692 C GLN A 46 2.029 7.670 -5.034 1.00 0.47 C ATOM 693 O GLN A 46 1.307 8.551 -5.493 1.00 0.63 O ATOM 694 CB GLN A 46 3.502 6.765 -6.883 1.00 0.53 C ATOM 695 CG GLN A 46 3.029 5.314 -6.764 1.00 2.32 C ATOM 696 CD GLN A 46 3.034 4.584 -8.103 1.00 2.91 C ATOM 697 OE1 GLN A 46 3.996 3.919 -8.464 1.00 3.17 O ATOM 698 NE2 GLN A 46 1.952 4.683 -8.867 1.00 4.19 N ATOM 0 H GLN A 46 4.789 6.000 -4.888 1.00 0.41 H new ATOM 0 HA GLN A 46 3.879 8.499 -5.687 1.00 0.49 H new ATOM 0 HB2 GLN A 46 2.872 7.293 -7.599 1.00 0.53 H new ATOM 0 HB3 GLN A 46 4.517 6.783 -7.279 1.00 0.53 H new ATOM 0 HG2 GLN A 46 3.672 4.783 -6.062 1.00 2.32 H new ATOM 0 HG3 GLN A 46 2.021 5.297 -6.349 1.00 2.32 H new ATOM 0 HE21 GLN A 46 1.157 5.240 -8.555 1.00 4.19 H new ATOM 0 HE22 GLN A 46 1.916 4.202 -9.766 1.00 4.19 H new ATOM 707 N TRP A 47 1.603 6.819 -4.104 1.00 0.37 N ATOM 708 CA TRP A 47 0.341 6.944 -3.417 1.00 0.40 C ATOM 709 C TRP A 47 0.363 8.163 -2.507 1.00 0.50 C ATOM 710 O TRP A 47 -0.398 9.095 -2.743 1.00 0.68 O ATOM 711 CB TRP A 47 0.061 5.644 -2.665 1.00 0.37 C ATOM 712 CG TRP A 47 -1.331 5.469 -2.171 1.00 0.34 C ATOM 713 CD1 TRP A 47 -1.675 5.035 -0.941 1.00 0.35 C ATOM 714 CD2 TRP A 47 -2.578 5.680 -2.898 1.00 0.36 C ATOM 715 NE1 TRP A 47 -3.049 4.986 -0.853 1.00 0.38 N ATOM 716 CE2 TRP A 47 -3.649 5.353 -2.027 1.00 0.35 C ATOM 717 CE3 TRP A 47 -2.930 6.141 -4.185 1.00 0.41 C ATOM 718 CZ2 TRP A 47 -4.989 5.485 -2.385 1.00 0.38 C ATOM 719 CZ3 TRP A 47 -4.275 6.331 -4.543 1.00 0.47 C ATOM 720 CH2 TRP A 47 -5.311 5.988 -3.654 1.00 0.45 C ATOM 0 H TRP A 47 2.146 6.008 -3.808 1.00 0.37 H new ATOM 0 HA TRP A 47 -0.473 7.101 -4.125 1.00 0.40 H new ATOM 0 HB2 TRP A 47 0.301 4.808 -3.321 1.00 0.37 H new ATOM 0 HB3 TRP A 47 0.739 5.586 -1.813 1.00 0.37 H new ATOM 0 HD1 TRP A 47 -0.986 4.769 -0.153 1.00 0.35 H new ATOM 0 HE1 TRP A 47 -3.558 4.709 -0.014 1.00 0.38 H new ATOM 0 HE3 TRP A 47 -2.153 6.351 -4.905 1.00 0.41 H new ATOM 0 HZ2 TRP A 47 -5.770 5.204 -1.694 1.00 0.38 H new ATOM 0 HZ3 TRP A 47 -4.517 6.745 -5.511 1.00 0.47 H new ATOM 0 HH2 TRP A 47 -6.343 6.111 -3.946 1.00 0.45 H new ATOM 731 N LEU A 48 1.251 8.184 -1.510 1.00 0.44 N ATOM 732 CA LEU A 48 1.401 9.275 -0.559 1.00 0.46 C ATOM 733 C LEU A 48 1.584 10.641 -1.201 1.00 0.54 C ATOM 734 O LEU A 48 1.327 11.645 -0.541 1.00 0.76 O ATOM 735 CB LEU A 48 2.552 8.984 0.411 1.00 0.33 C ATOM 736 CG LEU A 48 2.063 8.571 1.805 1.00 0.54 C ATOM 737 CD1 LEU A 48 3.281 8.240 2.670 1.00 0.61 C ATOM 738 CD2 LEU A 48 1.268 9.687 2.496 1.00 0.76 C ATOM 0 H LEU A 48 1.902 7.417 -1.342 1.00 0.44 H new ATOM 0 HA LEU A 48 0.458 9.326 -0.015 1.00 0.46 H new ATOM 0 HB2 LEU A 48 3.176 8.191 -0.000 1.00 0.33 H new ATOM 0 HB3 LEU A 48 3.180 9.870 0.499 1.00 0.33 H new ATOM 0 HG LEU A 48 1.405 7.710 1.687 1.00 0.54 H new ATOM 0 HD11 LEU A 48 2.951 7.944 3.666 1.00 0.61 H new ATOM 0 HD12 LEU A 48 3.839 7.422 2.215 1.00 0.61 H new ATOM 0 HD13 LEU A 48 3.922 9.118 2.747 1.00 0.61 H new ATOM 0 HD21 LEU A 48 0.943 9.347 3.479 1.00 0.76 H new ATOM 0 HD22 LEU A 48 1.900 10.568 2.607 1.00 0.76 H new ATOM 0 HD23 LEU A 48 0.396 9.939 1.893 1.00 0.76 H new ATOM 750 N ILE A 49 2.014 10.721 -2.459 1.00 0.48 N ATOM 751 CA ILE A 49 1.925 11.953 -3.218 1.00 0.50 C ATOM 752 C ILE A 49 0.468 12.435 -3.218 1.00 0.53 C ATOM 753 O ILE A 49 0.159 13.496 -2.670 1.00 0.86 O ATOM 754 CB ILE A 49 2.489 11.708 -4.624 1.00 0.61 C ATOM 755 CG1 ILE A 49 3.969 11.310 -4.585 1.00 0.88 C ATOM 756 CG2 ILE A 49 2.256 12.897 -5.558 1.00 0.74 C ATOM 757 CD1 ILE A 49 4.880 12.463 -4.201 1.00 1.22 C ATOM 0 H ILE A 49 2.428 9.941 -2.970 1.00 0.48 H new ATOM 0 HA ILE A 49 2.520 12.748 -2.769 1.00 0.50 H new ATOM 0 HB ILE A 49 1.934 10.865 -5.036 1.00 0.61 H new ATOM 0 HG12 ILE A 49 4.103 10.495 -3.873 1.00 0.88 H new ATOM 0 HG13 ILE A 49 4.264 10.930 -5.563 1.00 0.88 H new ATOM 0 HG21 ILE A 49 2.673 12.675 -6.540 1.00 0.74 H new ATOM 0 HG22 ILE A 49 1.186 13.082 -5.651 1.00 0.74 H new ATOM 0 HG23 ILE A 49 2.743 13.782 -5.149 1.00 0.74 H new ATOM 0 HD11 ILE A 49 5.915 12.121 -4.190 1.00 1.22 H new ATOM 0 HD12 ILE A 49 4.772 13.269 -4.926 1.00 1.22 H new ATOM 0 HD13 ILE A 49 4.608 12.827 -3.210 1.00 1.22 H new ATOM 769 N THR A 50 -0.437 11.668 -3.824 1.00 0.65 N ATOM 770 CA THR A 50 -1.816 12.079 -4.017 1.00 0.84 C ATOM 771 C THR A 50 -2.629 11.772 -2.762 1.00 0.64 C ATOM 772 O THR A 50 -3.107 12.687 -2.090 1.00 0.73 O ATOM 773 CB THR A 50 -2.387 11.383 -5.261 1.00 1.15 C ATOM 774 OG1 THR A 50 -2.183 9.989 -5.184 1.00 1.48 O ATOM 775 CG2 THR A 50 -1.696 11.891 -6.528 1.00 2.22 C ATOM 0 H THR A 50 -0.228 10.741 -4.194 1.00 0.65 H new ATOM 0 HA THR A 50 -1.868 13.155 -4.183 1.00 0.84 H new ATOM 0 HB THR A 50 -3.453 11.606 -5.301 1.00 1.15 H new ATOM 0 HG1 THR A 50 -2.554 9.560 -5.983 1.00 1.48 H new ATOM 0 HG21 THR A 50 -2.115 11.386 -7.398 1.00 2.22 H new ATOM 0 HG22 THR A 50 -1.853 12.966 -6.622 1.00 2.22 H new ATOM 0 HG23 THR A 50 -0.628 11.684 -6.468 1.00 2.22 H new ATOM 783 N ASN A 51 -2.800 10.488 -2.449 1.00 0.54 N ATOM 784 CA ASN A 51 -3.619 10.025 -1.343 1.00 0.42 C ATOM 785 C ASN A 51 -3.209 10.661 -0.018 1.00 0.88 C ATOM 786 O ASN A 51 -2.061 11.047 0.191 1.00 2.17 O ATOM 787 CB ASN A 51 -3.573 8.492 -1.243 1.00 1.16 C ATOM 788 CG ASN A 51 -2.659 7.982 -0.125 1.00 3.68 C ATOM 789 OD1 ASN A 51 -1.449 8.104 -0.163 1.00 5.24 O ATOM 790 ND2 ASN A 51 -3.213 7.400 0.923 1.00 4.64 N ATOM 0 H ASN A 51 -2.362 9.730 -2.972 1.00 0.54 H new ATOM 0 HA ASN A 51 -4.644 10.336 -1.547 1.00 0.42 H new ATOM 0 HB2 ASN A 51 -4.582 8.116 -1.077 1.00 1.16 H new ATOM 0 HB3 ASN A 51 -3.233 8.083 -2.195 1.00 1.16 H new ATOM 0 HD21 ASN A 51 -2.628 7.060 1.686 1.00 4.64 H new ATOM 0 HD22 ASN A 51 -4.226 7.290 0.969 1.00 4.64 H new ATOM 797 N LYS A 52 -4.165 10.689 0.911 1.00 0.91 N ATOM 798 CA LYS A 52 -3.948 11.055 2.306 1.00 1.32 C ATOM 799 C LYS A 52 -4.597 10.039 3.254 1.00 1.11 C ATOM 800 O LYS A 52 -4.446 10.166 4.465 1.00 1.03 O ATOM 801 CB LYS A 52 -4.489 12.476 2.567 1.00 2.01 C ATOM 802 CG LYS A 52 -3.396 13.547 2.717 1.00 2.18 C ATOM 803 CD LYS A 52 -2.651 13.872 1.415 1.00 2.47 C ATOM 804 CE LYS A 52 -1.206 13.363 1.459 1.00 3.08 C ATOM 805 NZ LYS A 52 -0.555 13.470 0.137 1.00 4.65 N ATOM 0 H LYS A 52 -5.136 10.451 0.706 1.00 0.91 H new ATOM 0 HA LYS A 52 -2.876 11.046 2.503 1.00 1.32 H new ATOM 0 HB2 LYS A 52 -5.149 12.758 1.747 1.00 2.01 H new ATOM 0 HB3 LYS A 52 -5.095 12.462 3.473 1.00 2.01 H new ATOM 0 HG2 LYS A 52 -3.849 14.461 3.101 1.00 2.18 H new ATOM 0 HG3 LYS A 52 -2.674 13.212 3.462 1.00 2.18 H new ATOM 0 HD2 LYS A 52 -3.173 13.419 0.572 1.00 2.47 H new ATOM 0 HD3 LYS A 52 -2.655 14.950 1.251 1.00 2.47 H new ATOM 0 HE2 LYS A 52 -0.639 13.936 2.193 1.00 3.08 H new ATOM 0 HE3 LYS A 52 -1.195 12.324 1.789 1.00 3.08 H new ATOM 0 HZ1 LYS A 52 -0.026 12.597 -0.061 1.00 4.65 H new ATOM 0 HZ2 LYS A 52 -1.279 13.610 -0.596 1.00 4.65 H new ATOM 0 HZ3 LYS A 52 0.099 14.279 0.136 1.00 4.65 H new ATOM 819 N LYS A 53 -5.329 9.036 2.751 1.00 1.05 N ATOM 820 CA LYS A 53 -6.100 8.131 3.587 1.00 0.93 C ATOM 821 C LYS A 53 -5.979 6.730 3.045 1.00 0.98 C ATOM 822 O LYS A 53 -5.711 6.542 1.859 1.00 1.22 O ATOM 823 CB LYS A 53 -7.570 8.552 3.644 1.00 0.98 C ATOM 824 CG LYS A 53 -7.691 9.984 4.169 1.00 1.00 C ATOM 825 CD LYS A 53 -9.130 10.378 4.481 1.00 1.80 C ATOM 826 CE LYS A 53 -9.913 10.475 3.171 1.00 1.78 C ATOM 827 NZ LYS A 53 -10.660 11.748 3.084 1.00 2.44 N ATOM 0 H LYS A 53 -5.398 8.837 1.753 1.00 1.05 H new ATOM 0 HA LYS A 53 -5.704 8.167 4.602 1.00 0.93 H new ATOM 0 HB2 LYS A 53 -8.014 8.482 2.651 1.00 0.98 H new ATOM 0 HB3 LYS A 53 -8.125 7.872 4.290 1.00 0.98 H new ATOM 0 HG2 LYS A 53 -7.087 10.088 5.070 1.00 1.00 H new ATOM 0 HG3 LYS A 53 -7.282 10.673 3.430 1.00 1.00 H new ATOM 0 HD2 LYS A 53 -9.588 9.641 5.140 1.00 1.80 H new ATOM 0 HD3 LYS A 53 -9.154 11.333 5.006 1.00 1.80 H new ATOM 0 HE2 LYS A 53 -9.227 10.395 2.328 1.00 1.78 H new ATOM 0 HE3 LYS A 53 -10.607 9.638 3.097 1.00 1.78 H new ATOM 0 HZ1 LYS A 53 -11.181 11.784 2.185 1.00 2.44 H new ATOM 0 HZ2 LYS A 53 -11.331 11.811 3.876 1.00 2.44 H new ATOM 0 HZ3 LYS A 53 -9.994 12.545 3.130 1.00 2.44 H new ATOM 841 N CYS A 54 -6.138 5.758 3.928 1.00 0.74 N ATOM 842 CA CYS A 54 -5.778 4.388 3.634 1.00 0.56 C ATOM 843 C CYS A 54 -6.732 3.908 2.540 1.00 0.56 C ATOM 844 O CYS A 54 -7.929 4.152 2.641 1.00 0.67 O ATOM 845 CB CYS A 54 -5.966 3.601 4.927 1.00 0.48 C ATOM 846 SG CYS A 54 -5.529 1.851 4.718 1.00 0.59 S ATOM 0 H CYS A 54 -6.519 5.899 4.864 1.00 0.74 H new ATOM 0 HA CYS A 54 -4.751 4.267 3.288 1.00 0.56 H new ATOM 0 HB2 CYS A 54 -5.350 4.039 5.712 1.00 0.48 H new ATOM 0 HB3 CYS A 54 -7.003 3.681 5.254 1.00 0.48 H new ATOM 0 HG CYS A 54 -5.958 1.172 5.740 1.00 0.59 H new ATOM 851 N PRO A 55 -6.257 3.213 1.502 1.00 0.50 N ATOM 852 CA PRO A 55 -7.112 2.777 0.420 1.00 0.49 C ATOM 853 C PRO A 55 -8.019 1.626 0.870 1.00 0.50 C ATOM 854 O PRO A 55 -8.964 1.288 0.166 1.00 0.76 O ATOM 855 CB PRO A 55 -6.146 2.346 -0.680 1.00 0.44 C ATOM 856 CG PRO A 55 -4.959 1.814 0.099 1.00 0.52 C ATOM 857 CD PRO A 55 -4.909 2.721 1.323 1.00 0.46 C ATOM 0 HA PRO A 55 -7.788 3.560 0.077 1.00 0.49 H new ATOM 0 HB2 PRO A 55 -6.582 1.582 -1.324 1.00 0.44 H new ATOM 0 HB3 PRO A 55 -5.866 3.181 -1.322 1.00 0.44 H new ATOM 0 HG2 PRO A 55 -5.096 0.769 0.378 1.00 0.52 H new ATOM 0 HG3 PRO A 55 -4.038 1.871 -0.482 1.00 0.52 H new ATOM 0 HD2 PRO A 55 -4.572 2.173 2.203 1.00 0.46 H new ATOM 0 HD3 PRO A 55 -4.209 3.543 1.173 1.00 0.46 H new ATOM 865 N ILE A 56 -7.726 1.008 2.023 1.00 0.43 N ATOM 866 CA ILE A 56 -8.490 -0.105 2.560 1.00 0.45 C ATOM 867 C ILE A 56 -9.359 0.420 3.699 1.00 0.57 C ATOM 868 O ILE A 56 -10.575 0.502 3.566 1.00 0.72 O ATOM 869 CB ILE A 56 -7.546 -1.238 2.978 1.00 0.42 C ATOM 870 CG1 ILE A 56 -6.889 -1.822 1.715 1.00 0.47 C ATOM 871 CG2 ILE A 56 -8.299 -2.358 3.706 1.00 0.60 C ATOM 872 CD1 ILE A 56 -5.440 -2.175 2.008 1.00 0.76 C ATOM 0 H ILE A 56 -6.938 1.279 2.611 1.00 0.43 H new ATOM 0 HA ILE A 56 -9.152 -0.534 1.808 1.00 0.45 H new ATOM 0 HB ILE A 56 -6.798 -0.830 3.658 1.00 0.42 H new ATOM 0 HG12 ILE A 56 -7.431 -2.710 1.389 1.00 0.47 H new ATOM 0 HG13 ILE A 56 -6.940 -1.100 0.900 1.00 0.47 H new ATOM 0 HG21 ILE A 56 -7.598 -3.144 3.988 1.00 0.60 H new ATOM 0 HG22 ILE A 56 -8.772 -1.956 4.602 1.00 0.60 H new ATOM 0 HG23 ILE A 56 -9.062 -2.771 3.047 1.00 0.60 H new ATOM 0 HD11 ILE A 56 -4.978 -2.588 1.112 1.00 0.76 H new ATOM 0 HD12 ILE A 56 -4.902 -1.278 2.313 1.00 0.76 H new ATOM 0 HD13 ILE A 56 -5.400 -2.912 2.810 1.00 0.76 H new ATOM 884 N CYS A 57 -8.740 0.789 4.826 1.00 0.54 N ATOM 885 CA CYS A 57 -9.481 1.213 6.004 1.00 0.62 C ATOM 886 C CYS A 57 -10.094 2.613 5.820 1.00 0.61 C ATOM 887 O CYS A 57 -10.980 2.985 6.582 1.00 0.67 O ATOM 888 CB CYS A 57 -8.587 1.109 7.256 1.00 0.68 C ATOM 889 SG CYS A 57 -6.930 1.852 7.095 1.00 0.57 S ATOM 0 H CYS A 57 -7.726 0.800 4.940 1.00 0.54 H new ATOM 0 HA CYS A 57 -10.326 0.540 6.147 1.00 0.62 H new ATOM 0 HB2 CYS A 57 -9.101 1.586 8.090 1.00 0.68 H new ATOM 0 HB3 CYS A 57 -8.471 0.056 7.513 1.00 0.68 H new ATOM 0 HG CYS A 57 -6.153 1.386 8.027 1.00 0.57 H new ATOM 894 N ARG A 58 -9.681 3.381 4.803 1.00 0.60 N ATOM 895 CA ARG A 58 -10.313 4.648 4.428 1.00 0.68 C ATOM 896 C ARG A 58 -10.195 5.705 5.530 1.00 0.80 C ATOM 897 O ARG A 58 -11.037 6.597 5.621 1.00 1.04 O ATOM 898 CB ARG A 58 -11.755 4.357 3.962 1.00 0.71 C ATOM 899 CG ARG A 58 -12.208 5.206 2.767 1.00 0.81 C ATOM 900 CD ARG A 58 -12.307 6.686 3.130 1.00 1.79 C ATOM 901 NE ARG A 58 -12.969 7.473 2.081 1.00 2.24 N ATOM 902 CZ ARG A 58 -13.581 8.646 2.295 1.00 3.26 C ATOM 903 NH1 ARG A 58 -13.555 9.198 3.510 1.00 4.38 N ATOM 904 NH2 ARG A 58 -14.209 9.264 1.294 1.00 3.58 N ATOM 0 H ARG A 58 -8.888 3.134 4.211 1.00 0.60 H new ATOM 0 HA ARG A 58 -9.783 5.100 3.590 1.00 0.68 H new ATOM 0 HB2 ARG A 58 -11.834 3.303 3.696 1.00 0.71 H new ATOM 0 HB3 ARG A 58 -12.437 4.528 4.795 1.00 0.71 H new ATOM 0 HG2 ARG A 58 -11.505 5.080 1.944 1.00 0.81 H new ATOM 0 HG3 ARG A 58 -13.177 4.852 2.416 1.00 0.81 H new ATOM 0 HD2 ARG A 58 -12.858 6.793 4.064 1.00 1.79 H new ATOM 0 HD3 ARG A 58 -11.307 7.083 3.303 1.00 1.79 H new ATOM 0 HE ARG A 58 -12.962 7.104 1.130 1.00 2.24 H new ATOM 0 HH11 ARG A 58 -13.070 8.727 4.274 1.00 4.38 H new ATOM 0 HH12 ARG A 58 -14.020 10.091 3.675 1.00 4.38 H new ATOM 0 HH21 ARG A 58 -14.224 8.844 0.365 1.00 3.58 H new ATOM 0 HH22 ARG A 58 -14.675 10.157 1.458 1.00 3.58 H new ATOM 918 N VAL A 59 -9.101 5.691 6.297 1.00 0.65 N ATOM 919 CA VAL A 59 -8.827 6.709 7.303 1.00 0.68 C ATOM 920 C VAL A 59 -7.428 7.246 7.123 1.00 0.61 C ATOM 921 O VAL A 59 -6.565 6.561 6.589 1.00 0.55 O ATOM 922 CB VAL A 59 -8.973 6.158 8.720 1.00 0.69 C ATOM 923 CG1 VAL A 59 -10.212 5.285 8.811 1.00 0.74 C ATOM 924 CG2 VAL A 59 -7.761 5.361 9.207 1.00 0.62 C ATOM 0 H VAL A 59 -8.382 4.970 6.234 1.00 0.65 H new ATOM 0 HA VAL A 59 -9.557 7.507 7.169 1.00 0.68 H new ATOM 0 HB VAL A 59 -9.058 7.028 9.371 1.00 0.69 H new ATOM 0 HG11 VAL A 59 -10.309 4.896 9.824 1.00 0.74 H new ATOM 0 HG12 VAL A 59 -11.093 5.877 8.564 1.00 0.74 H new ATOM 0 HG13 VAL A 59 -10.124 4.455 8.110 1.00 0.74 H new ATOM 0 HG21 VAL A 59 -7.943 5.004 10.221 1.00 0.62 H new ATOM 0 HG22 VAL A 59 -7.596 4.509 8.547 1.00 0.62 H new ATOM 0 HG23 VAL A 59 -6.878 6.001 9.201 1.00 0.62 H new ATOM 934 N ASP A 60 -7.181 8.461 7.578 1.00 0.64 N ATOM 935 CA ASP A 60 -5.902 9.094 7.387 1.00 0.55 C ATOM 936 C ASP A 60 -4.857 8.266 8.105 1.00 0.49 C ATOM 937 O ASP A 60 -5.080 7.848 9.237 1.00 0.79 O ATOM 938 CB ASP A 60 -5.929 10.542 7.897 1.00 0.66 C ATOM 939 CG ASP A 60 -7.146 11.329 7.389 1.00 0.91 C ATOM 940 OD1 ASP A 60 -8.274 10.983 7.814 1.00 2.23 O ATOM 941 OD2 ASP A 60 -6.958 12.211 6.521 1.00 1.28 O ATOM 0 H ASP A 60 -7.860 9.028 8.086 1.00 0.64 H new ATOM 0 HA ASP A 60 -5.658 9.143 6.326 1.00 0.55 H new ATOM 0 HB2 ASP A 60 -5.933 10.538 8.987 1.00 0.66 H new ATOM 0 HB3 ASP A 60 -5.017 11.050 7.584 1.00 0.66 H new ATOM 946 N ILE A 61 -3.733 8.001 7.434 1.00 0.55 N ATOM 947 CA ILE A 61 -2.688 7.135 7.942 1.00 0.87 C ATOM 948 C ILE A 61 -2.291 7.511 9.374 1.00 0.88 C ATOM 949 O ILE A 61 -1.966 6.627 10.158 1.00 1.28 O ATOM 950 CB ILE A 61 -1.500 7.129 6.974 1.00 1.11 C ATOM 951 CG1 ILE A 61 -1.969 6.827 5.539 1.00 1.37 C ATOM 952 CG2 ILE A 61 -0.506 6.051 7.390 1.00 1.52 C ATOM 953 CD1 ILE A 61 -1.934 8.096 4.697 1.00 1.39 C ATOM 0 H ILE A 61 -3.529 8.390 6.513 1.00 0.55 H new ATOM 0 HA ILE A 61 -3.069 6.115 8.000 1.00 0.87 H new ATOM 0 HB ILE A 61 -1.032 8.113 7.004 1.00 1.11 H new ATOM 0 HG12 ILE A 61 -1.329 6.067 5.092 1.00 1.37 H new ATOM 0 HG13 ILE A 61 -2.981 6.421 5.557 1.00 1.37 H new ATOM 0 HG21 ILE A 61 0.338 6.049 6.700 1.00 1.52 H new ATOM 0 HG22 ILE A 61 -0.149 6.255 8.399 1.00 1.52 H new ATOM 0 HG23 ILE A 61 -0.995 5.077 7.368 1.00 1.52 H new ATOM 0 HD11 ILE A 61 -2.268 7.870 3.684 1.00 1.39 H new ATOM 0 HD12 ILE A 61 -2.593 8.844 5.138 1.00 1.39 H new ATOM 0 HD13 ILE A 61 -0.916 8.484 4.665 1.00 1.39 H new