USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=11 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 115:sc= -0.319 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.375 K(o=-14,f=-20!) USER MOD Set 1.3: A 54 CYS SG : rot 177:sc= -4.13! USER MOD Set 1.4: A 57 CYS SG : rot -17:sc= -9.28! USER MOD Set 2.1: A 17 CYS SG : rot -159:sc= -6.05! USER MOD Set 2.2: A 20 CYS SG : rot -43:sc= -8.28! USER MOD Set 2.3: A 40 HIS : no HD1:sc= -0.644 K(o=-16,f=-17) USER MOD Set 2.4: A 43 CYS SG : rot 131:sc= -0.671 USER MOD Single : A 16 LYS NZ :NH3+ -179:sc= 1.07 (180deg=1.02) USER MOD Single : A 18 THR OG1 : rot -73:sc= 1.25 USER MOD Single : A 22 SER OG : rot 180:sc= 0.00168 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.269 K(o=-0.27,f=-5.5!) USER MOD Single : A 46 GLN : amide:sc= -0.0149 K(o=-0.015,f=-1) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= 0.00992 X(o=0.0099,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -121:sc= 1 (180deg=-1.12) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.638 -7.784 3.713 1.00 0.57 N ATOM 186 CA GLU A 14 -0.333 -7.762 3.071 1.00 0.93 C ATOM 187 C GLU A 14 -0.311 -8.591 1.783 1.00 1.67 C ATOM 188 O GLU A 14 0.665 -9.268 1.476 1.00 2.81 O ATOM 189 CB GLU A 14 0.732 -8.222 4.080 1.00 1.72 C ATOM 190 CG GLU A 14 0.513 -9.631 4.647 1.00 2.66 C ATOM 191 CD GLU A 14 1.794 -10.163 5.303 1.00 3.82 C ATOM 192 OE1 GLU A 14 2.589 -9.327 5.791 1.00 4.73 O ATOM 193 OE2 GLU A 14 1.966 -11.402 5.307 1.00 4.53 O ATOM 0 HA GLU A 14 -0.106 -6.741 2.764 1.00 0.93 H new ATOM 0 HB2 GLU A 14 1.709 -8.187 3.598 1.00 1.72 H new ATOM 0 HB3 GLU A 14 0.760 -7.513 4.907 1.00 1.72 H new ATOM 0 HG2 GLU A 14 -0.294 -9.611 5.379 1.00 2.66 H new ATOM 0 HG3 GLU A 14 0.202 -10.304 3.848 1.00 2.66 H new ATOM 200 N GLU A 15 -1.392 -8.546 1.009 1.00 1.44 N ATOM 201 CA GLU A 15 -1.645 -9.474 -0.057 1.00 2.05 C ATOM 202 C GLU A 15 -2.541 -8.777 -1.076 1.00 1.41 C ATOM 203 O GLU A 15 -3.515 -8.144 -0.684 1.00 2.16 O ATOM 204 CB GLU A 15 -2.339 -10.710 0.536 1.00 3.22 C ATOM 205 CG GLU A 15 -1.445 -11.948 0.473 1.00 4.53 C ATOM 206 CD GLU A 15 -2.290 -13.196 0.714 1.00 5.48 C ATOM 207 OE1 GLU A 15 -2.911 -13.298 1.790 1.00 5.66 O ATOM 208 OE2 GLU A 15 -2.447 -13.965 -0.262 1.00 6.48 O ATOM 0 H GLU A 15 -2.124 -7.844 1.119 1.00 1.44 H new ATOM 0 HA GLU A 15 -0.725 -9.793 -0.548 1.00 2.05 H new ATOM 0 HB2 GLU A 15 -2.612 -10.511 1.572 1.00 3.22 H new ATOM 0 HB3 GLU A 15 -3.265 -10.902 -0.006 1.00 3.22 H new ATOM 0 HG2 GLU A 15 -0.957 -12.008 -0.500 1.00 4.53 H new ATOM 0 HG3 GLU A 15 -0.656 -11.879 1.222 1.00 4.53 H new ATOM 215 N LYS A 16 -2.236 -8.939 -2.369 1.00 1.29 N ATOM 216 CA LYS A 16 -2.929 -8.314 -3.496 1.00 0.80 C ATOM 217 C LYS A 16 -2.906 -6.785 -3.384 1.00 0.74 C ATOM 218 O LYS A 16 -3.745 -6.172 -2.727 1.00 0.88 O ATOM 219 CB LYS A 16 -4.379 -8.816 -3.651 1.00 1.21 C ATOM 220 CG LYS A 16 -4.574 -10.335 -3.775 1.00 2.54 C ATOM 221 CD LYS A 16 -4.375 -11.088 -2.461 1.00 4.21 C ATOM 222 CE LYS A 16 -5.130 -12.422 -2.504 1.00 5.58 C ATOM 223 NZ LYS A 16 -4.775 -13.312 -1.376 1.00 7.32 N ATOM 0 H LYS A 16 -1.465 -9.536 -2.669 1.00 1.29 H new ATOM 0 HA LYS A 16 -2.384 -8.609 -4.393 1.00 0.80 H new ATOM 0 HB2 LYS A 16 -4.953 -8.468 -2.792 1.00 1.21 H new ATOM 0 HB3 LYS A 16 -4.810 -8.344 -4.534 1.00 1.21 H new ATOM 0 HG2 LYS A 16 -5.578 -10.534 -4.149 1.00 2.54 H new ATOM 0 HG3 LYS A 16 -3.875 -10.723 -4.516 1.00 2.54 H new ATOM 0 HD2 LYS A 16 -3.313 -11.267 -2.291 1.00 4.21 H new ATOM 0 HD3 LYS A 16 -4.734 -10.484 -1.628 1.00 4.21 H new ATOM 0 HE2 LYS A 16 -6.203 -12.229 -2.486 1.00 5.58 H new ATOM 0 HE3 LYS A 16 -4.912 -12.929 -3.444 1.00 5.58 H new ATOM 0 HZ1 LYS A 16 -5.299 -14.206 -1.461 1.00 7.32 H new ATOM 0 HZ2 LYS A 16 -3.754 -13.506 -1.395 1.00 7.32 H new ATOM 0 HZ3 LYS A 16 -5.022 -12.850 -0.478 1.00 7.32 H new ATOM 237 N CYS A 17 -1.938 -6.158 -4.053 1.00 0.72 N ATOM 238 CA CYS A 17 -1.832 -4.713 -4.090 1.00 0.68 C ATOM 239 C CYS A 17 -3.129 -4.125 -4.667 1.00 0.71 C ATOM 240 O CYS A 17 -3.853 -4.760 -5.429 1.00 0.94 O ATOM 241 CB CYS A 17 -0.581 -4.311 -4.891 1.00 0.67 C ATOM 242 SG CYS A 17 -0.162 -2.535 -4.870 1.00 0.42 S ATOM 0 H CYS A 17 -1.211 -6.642 -4.580 1.00 0.72 H new ATOM 0 HA CYS A 17 -1.712 -4.306 -3.086 1.00 0.68 H new ATOM 0 HB2 CYS A 17 0.271 -4.871 -4.504 1.00 0.67 H new ATOM 0 HB3 CYS A 17 -0.721 -4.620 -5.927 1.00 0.67 H new ATOM 0 HG CYS A 17 0.602 -2.257 -5.884 1.00 0.42 H new ATOM 247 N THR A 18 -3.437 -2.891 -4.284 1.00 0.56 N ATOM 248 CA THR A 18 -4.652 -2.215 -4.702 1.00 0.57 C ATOM 249 C THR A 18 -4.333 -0.919 -5.425 1.00 0.53 C ATOM 250 O THR A 18 -5.068 -0.519 -6.321 1.00 0.58 O ATOM 251 CB THR A 18 -5.549 -1.948 -3.497 1.00 0.61 C ATOM 252 OG1 THR A 18 -4.869 -1.182 -2.534 1.00 2.71 O ATOM 253 CG2 THR A 18 -6.048 -3.236 -2.842 1.00 2.52 C ATOM 0 H THR A 18 -2.845 -2.331 -3.671 1.00 0.56 H new ATOM 0 HA THR A 18 -5.183 -2.866 -5.397 1.00 0.57 H new ATOM 0 HB THR A 18 -6.413 -1.400 -3.872 1.00 0.61 H new ATOM 0 HG1 THR A 18 -4.197 -1.739 -2.088 1.00 2.71 H new ATOM 0 HG21 THR A 18 -6.682 -2.989 -1.990 1.00 2.52 H new ATOM 0 HG22 THR A 18 -6.622 -3.814 -3.566 1.00 2.52 H new ATOM 0 HG23 THR A 18 -5.196 -3.825 -2.502 1.00 2.52 H new ATOM 261 N ILE A 19 -3.228 -0.267 -5.066 1.00 0.46 N ATOM 262 CA ILE A 19 -2.823 0.991 -5.652 1.00 0.49 C ATOM 263 C ILE A 19 -2.485 0.765 -7.114 1.00 0.44 C ATOM 264 O ILE A 19 -2.826 1.582 -7.963 1.00 0.56 O ATOM 265 CB ILE A 19 -1.634 1.538 -4.845 1.00 0.48 C ATOM 266 CG1 ILE A 19 -2.108 2.046 -3.472 1.00 0.55 C ATOM 267 CG2 ILE A 19 -0.926 2.682 -5.565 1.00 0.53 C ATOM 268 CD1 ILE A 19 -1.992 0.996 -2.375 1.00 0.56 C ATOM 0 H ILE A 19 -2.587 -0.610 -4.350 1.00 0.46 H new ATOM 0 HA ILE A 19 -3.622 1.731 -5.615 1.00 0.49 H new ATOM 0 HB ILE A 19 -0.931 0.713 -4.726 1.00 0.48 H new ATOM 0 HG12 ILE A 19 -1.522 2.921 -3.193 1.00 0.55 H new ATOM 0 HG13 ILE A 19 -3.146 2.369 -3.549 1.00 0.55 H new ATOM 0 HG21 ILE A 19 -0.094 3.035 -4.956 1.00 0.53 H new ATOM 0 HG22 ILE A 19 -0.550 2.330 -6.525 1.00 0.53 H new ATOM 0 HG23 ILE A 19 -1.628 3.499 -5.728 1.00 0.53 H new ATOM 0 HD11 ILE A 19 -2.342 1.415 -1.432 1.00 0.56 H new ATOM 0 HD12 ILE A 19 -2.600 0.130 -2.635 1.00 0.56 H new ATOM 0 HD13 ILE A 19 -0.951 0.690 -2.273 1.00 0.56 H new ATOM 280 N CYS A 20 -1.840 -0.364 -7.412 1.00 0.35 N ATOM 281 CA CYS A 20 -1.522 -0.723 -8.780 1.00 0.41 C ATOM 282 C CYS A 20 -2.631 -1.586 -9.402 1.00 0.33 C ATOM 283 O CYS A 20 -2.402 -2.251 -10.408 1.00 0.39 O ATOM 284 CB CYS A 20 -0.153 -1.417 -8.807 1.00 0.58 C ATOM 285 SG CYS A 20 0.090 -2.570 -7.424 1.00 1.72 S ATOM 0 H CYS A 20 -1.530 -1.042 -6.716 1.00 0.35 H new ATOM 0 HA CYS A 20 -1.464 0.177 -9.392 1.00 0.41 H new ATOM 0 HB2 CYS A 20 -0.046 -1.959 -9.747 1.00 0.58 H new ATOM 0 HB3 CYS A 20 0.631 -0.661 -8.784 1.00 0.58 H new ATOM 0 HG CYS A 20 -0.346 -2.028 -6.326 1.00 1.72 H new ATOM 290 N LEU A 21 -3.831 -1.559 -8.807 1.00 0.31 N ATOM 291 CA LEU A 21 -5.015 -2.339 -9.175 1.00 0.36 C ATOM 292 C LEU A 21 -4.687 -3.754 -9.667 1.00 0.41 C ATOM 293 O LEU A 21 -5.284 -4.260 -10.615 1.00 0.69 O ATOM 294 CB LEU A 21 -5.916 -1.565 -10.139 1.00 0.45 C ATOM 295 CG LEU A 21 -6.995 -0.765 -9.397 1.00 0.58 C ATOM 296 CD1 LEU A 21 -6.516 0.652 -9.102 1.00 0.82 C ATOM 297 CD2 LEU A 21 -8.273 -0.720 -10.237 1.00 0.71 C ATOM 0 H LEU A 21 -4.010 -0.953 -8.006 1.00 0.31 H new ATOM 0 HA LEU A 21 -5.583 -2.491 -8.257 1.00 0.36 H new ATOM 0 HB2 LEU A 21 -5.309 -0.886 -10.738 1.00 0.45 H new ATOM 0 HB3 LEU A 21 -6.391 -2.261 -10.830 1.00 0.45 H new ATOM 0 HG LEU A 21 -7.201 -1.260 -8.448 1.00 0.58 H new ATOM 0 HD11 LEU A 21 -7.299 1.198 -8.576 1.00 0.82 H new ATOM 0 HD12 LEU A 21 -5.621 0.612 -8.481 1.00 0.82 H new ATOM 0 HD13 LEU A 21 -6.285 1.160 -10.038 1.00 0.82 H new ATOM 0 HD21 LEU A 21 -9.037 -0.151 -9.707 1.00 0.71 H new ATOM 0 HD22 LEU A 21 -8.063 -0.242 -11.194 1.00 0.71 H new ATOM 0 HD23 LEU A 21 -8.631 -1.735 -10.410 1.00 0.71 H new ATOM 309 N SER A 22 -3.750 -4.426 -9.007 1.00 0.37 N ATOM 310 CA SER A 22 -3.350 -5.755 -9.435 1.00 0.40 C ATOM 311 C SER A 22 -2.561 -6.452 -8.338 1.00 0.36 C ATOM 312 O SER A 22 -2.196 -5.853 -7.332 1.00 0.35 O ATOM 313 CB SER A 22 -2.529 -5.662 -10.724 1.00 0.50 C ATOM 314 OG SER A 22 -2.478 -6.936 -11.340 1.00 1.43 O ATOM 0 H SER A 22 -3.260 -4.075 -8.184 1.00 0.37 H new ATOM 0 HA SER A 22 -4.243 -6.347 -9.635 1.00 0.40 H new ATOM 0 HB2 SER A 22 -2.977 -4.935 -11.402 1.00 0.50 H new ATOM 0 HB3 SER A 22 -1.521 -5.312 -10.502 1.00 0.50 H new ATOM 0 HG SER A 22 -1.954 -6.879 -12.166 1.00 1.43 H new ATOM 320 N ILE A 23 -2.306 -7.742 -8.520 1.00 0.45 N ATOM 321 CA ILE A 23 -1.626 -8.561 -7.548 1.00 0.44 C ATOM 322 C ILE A 23 -0.183 -8.095 -7.365 1.00 0.42 C ATOM 323 O ILE A 23 0.407 -7.478 -8.251 1.00 0.44 O ATOM 324 CB ILE A 23 -1.739 -10.023 -7.980 1.00 0.51 C ATOM 325 CG1 ILE A 23 -1.437 -10.198 -9.475 1.00 0.60 C ATOM 326 CG2 ILE A 23 -3.122 -10.539 -7.556 1.00 0.63 C ATOM 327 CD1 ILE A 23 -2.676 -10.454 -10.330 1.00 2.33 C ATOM 0 H ILE A 23 -2.574 -8.248 -9.364 1.00 0.45 H new ATOM 0 HA ILE A 23 -2.093 -8.464 -6.568 1.00 0.44 H new ATOM 0 HB ILE A 23 -0.983 -10.631 -7.482 1.00 0.51 H new ATOM 0 HG12 ILE A 23 -0.933 -9.303 -9.841 1.00 0.60 H new ATOM 0 HG13 ILE A 23 -0.743 -11.029 -9.601 1.00 0.60 H new ATOM 0 HG21 ILE A 23 -3.228 -11.582 -7.853 1.00 0.63 H new ATOM 0 HG22 ILE A 23 -3.225 -10.458 -6.474 1.00 0.63 H new ATOM 0 HG23 ILE A 23 -3.896 -9.943 -8.039 1.00 0.63 H new ATOM 0 HD11 ILE A 23 -2.381 -10.567 -11.373 1.00 2.33 H new ATOM 0 HD12 ILE A 23 -3.170 -11.365 -9.992 1.00 2.33 H new ATOM 0 HD13 ILE A 23 -3.363 -9.613 -10.236 1.00 2.33 H new ATOM 339 N LEU A 24 0.387 -8.380 -6.192 1.00 0.44 N ATOM 340 CA LEU A 24 1.795 -8.149 -5.956 1.00 0.48 C ATOM 341 C LEU A 24 2.637 -9.067 -6.835 1.00 0.60 C ATOM 342 O LEU A 24 2.157 -10.064 -7.369 1.00 0.70 O ATOM 343 CB LEU A 24 2.120 -8.383 -4.473 1.00 0.58 C ATOM 344 CG LEU A 24 1.889 -7.147 -3.599 1.00 0.49 C ATOM 345 CD1 LEU A 24 2.206 -7.426 -2.132 1.00 0.60 C ATOM 346 CD2 LEU A 24 2.751 -5.962 -4.029 1.00 0.61 C ATOM 0 H LEU A 24 -0.115 -8.772 -5.395 1.00 0.44 H new ATOM 0 HA LEU A 24 2.032 -7.116 -6.211 1.00 0.48 H new ATOM 0 HB2 LEU A 24 1.507 -9.203 -4.099 1.00 0.58 H new ATOM 0 HB3 LEU A 24 3.160 -8.695 -4.381 1.00 0.58 H new ATOM 0 HG LEU A 24 0.834 -6.902 -3.723 1.00 0.49 H new ATOM 0 HD11 LEU A 24 2.030 -6.525 -1.544 1.00 0.60 H new ATOM 0 HD12 LEU A 24 1.565 -8.228 -1.767 1.00 0.60 H new ATOM 0 HD13 LEU A 24 3.250 -7.724 -2.036 1.00 0.60 H new ATOM 0 HD21 LEU A 24 2.550 -5.111 -3.378 1.00 0.61 H new ATOM 0 HD22 LEU A 24 3.804 -6.233 -3.957 1.00 0.61 H new ATOM 0 HD23 LEU A 24 2.515 -5.695 -5.059 1.00 0.61 H new ATOM 410 N ASP A 29 11.652 -4.507 -3.465 1.00 0.62 N ATOM 411 CA ASP A 29 11.319 -4.532 -2.047 1.00 0.49 C ATOM 412 C ASP A 29 9.901 -3.991 -1.853 1.00 0.43 C ATOM 413 O ASP A 29 9.382 -3.211 -2.659 1.00 0.57 O ATOM 414 CB ASP A 29 12.344 -3.726 -1.224 1.00 0.55 C ATOM 415 CG ASP A 29 12.345 -4.094 0.268 1.00 1.04 C ATOM 416 OD1 ASP A 29 11.552 -4.978 0.658 1.00 2.16 O ATOM 417 OD2 ASP A 29 13.127 -3.473 1.029 1.00 1.83 O ATOM 0 HA ASP A 29 11.357 -5.560 -1.687 1.00 0.49 H new ATOM 0 HB2 ASP A 29 13.340 -3.892 -1.633 1.00 0.55 H new ATOM 0 HB3 ASP A 29 12.129 -2.663 -1.329 1.00 0.55 H new ATOM 422 N VAL A 30 9.252 -4.388 -0.765 1.00 0.45 N ATOM 423 CA VAL A 30 7.923 -3.949 -0.434 1.00 0.42 C ATOM 424 C VAL A 30 7.932 -3.174 0.864 1.00 0.43 C ATOM 425 O VAL A 30 8.948 -3.101 1.555 1.00 0.51 O ATOM 426 CB VAL A 30 6.976 -5.131 -0.410 1.00 0.48 C ATOM 427 CG1 VAL A 30 6.837 -5.675 -1.818 1.00 0.57 C ATOM 428 CG2 VAL A 30 7.430 -6.224 0.541 1.00 0.54 C ATOM 0 H VAL A 30 9.650 -5.034 -0.084 1.00 0.45 H new ATOM 0 HA VAL A 30 7.560 -3.266 -1.202 1.00 0.42 H new ATOM 0 HB VAL A 30 6.011 -4.785 -0.041 1.00 0.48 H new ATOM 0 HG11 VAL A 30 6.157 -6.527 -1.813 1.00 0.57 H new ATOM 0 HG12 VAL A 30 6.440 -4.898 -2.471 1.00 0.57 H new ATOM 0 HG13 VAL A 30 7.814 -5.992 -2.184 1.00 0.57 H new ATOM 0 HG21 VAL A 30 6.715 -7.046 0.518 1.00 0.54 H new ATOM 0 HG22 VAL A 30 8.411 -6.588 0.235 1.00 0.54 H new ATOM 0 HG23 VAL A 30 7.491 -5.824 1.553 1.00 0.54 H new ATOM 438 N ARG A 31 6.805 -2.541 1.180 1.00 0.40 N ATOM 439 CA ARG A 31 6.740 -1.699 2.362 1.00 0.43 C ATOM 440 C ARG A 31 5.307 -1.506 2.811 1.00 0.42 C ATOM 441 O ARG A 31 4.386 -1.563 2.003 1.00 0.48 O ATOM 442 CB ARG A 31 7.412 -0.347 2.090 1.00 0.46 C ATOM 443 CG ARG A 31 8.372 0.079 3.207 1.00 0.63 C ATOM 444 CD ARG A 31 9.570 -0.874 3.169 1.00 1.48 C ATOM 445 NE ARG A 31 10.710 -0.445 3.978 1.00 1.93 N ATOM 446 CZ ARG A 31 11.905 -1.043 3.871 1.00 2.73 C ATOM 447 NH1 ARG A 31 12.051 -2.079 3.042 1.00 3.41 N ATOM 448 NH2 ARG A 31 12.934 -0.592 4.590 1.00 3.12 N ATOM 0 H ARG A 31 5.940 -2.596 0.642 1.00 0.40 H new ATOM 0 HA ARG A 31 7.278 -2.197 3.168 1.00 0.43 H new ATOM 0 HB2 ARG A 31 7.959 -0.402 1.149 1.00 0.46 H new ATOM 0 HB3 ARG A 31 6.644 0.417 1.968 1.00 0.46 H new ATOM 0 HG2 ARG A 31 8.696 1.109 3.062 1.00 0.63 H new ATOM 0 HG3 ARG A 31 7.877 0.034 4.177 1.00 0.63 H new ATOM 0 HD2 ARG A 31 9.247 -1.857 3.511 1.00 1.48 H new ATOM 0 HD3 ARG A 31 9.896 -0.987 2.135 1.00 1.48 H new ATOM 0 HE ARG A 31 10.594 0.325 4.637 1.00 1.93 H new ATOM 0 HH11 ARG A 31 11.256 -2.411 2.495 1.00 3.41 H new ATOM 0 HH12 ARG A 31 12.957 -2.539 2.955 1.00 3.41 H new ATOM 0 HH21 ARG A 31 12.809 0.203 5.216 1.00 3.12 H new ATOM 0 HH22 ARG A 31 13.846 -1.042 4.513 1.00 3.12 H new ATOM 462 N ARG A 32 5.105 -1.262 4.104 1.00 0.54 N ATOM 463 CA ARG A 32 3.781 -1.178 4.663 1.00 0.50 C ATOM 464 C ARG A 32 3.514 0.205 5.208 1.00 0.44 C ATOM 465 O ARG A 32 4.422 0.880 5.688 1.00 0.50 O ATOM 466 CB ARG A 32 3.588 -2.302 5.679 1.00 0.64 C ATOM 467 CG ARG A 32 4.430 -2.206 6.956 1.00 0.87 C ATOM 468 CD ARG A 32 4.468 -3.595 7.606 1.00 1.19 C ATOM 469 NE ARG A 32 5.227 -3.586 8.867 1.00 1.61 N ATOM 470 CZ ARG A 32 6.024 -4.567 9.319 1.00 2.05 C ATOM 471 NH1 ARG A 32 6.189 -5.694 8.623 1.00 2.93 N ATOM 472 NH2 ARG A 32 6.664 -4.415 10.480 1.00 2.47 N ATOM 0 H ARG A 32 5.856 -1.120 4.779 1.00 0.54 H new ATOM 0 HA ARG A 32 3.030 -1.326 3.887 1.00 0.50 H new ATOM 0 HB2 ARG A 32 2.536 -2.332 5.963 1.00 0.64 H new ATOM 0 HB3 ARG A 32 3.813 -3.250 5.190 1.00 0.64 H new ATOM 0 HG2 ARG A 32 5.439 -1.867 6.722 1.00 0.87 H new ATOM 0 HG3 ARG A 32 4.000 -1.476 7.642 1.00 0.87 H new ATOM 0 HD2 ARG A 32 3.450 -3.935 7.796 1.00 1.19 H new ATOM 0 HD3 ARG A 32 4.919 -4.308 6.915 1.00 1.19 H new ATOM 0 HE ARG A 32 5.139 -2.756 9.453 1.00 1.61 H new ATOM 0 HH11 ARG A 32 5.706 -5.819 7.733 1.00 2.93 H new ATOM 0 HH12 ARG A 32 6.798 -6.430 8.981 1.00 2.93 H new ATOM 0 HH21 ARG A 32 6.546 -3.557 11.019 1.00 2.47 H new ATOM 0 HH22 ARG A 32 7.271 -5.157 10.829 1.00 2.47 H new ATOM 486 N LEU A 33 2.257 0.616 5.084 1.00 0.38 N ATOM 487 CA LEU A 33 1.764 1.873 5.603 1.00 0.33 C ATOM 488 C LEU A 33 1.916 1.806 7.115 1.00 0.39 C ATOM 489 O LEU A 33 1.604 0.773 7.705 1.00 0.50 O ATOM 490 CB LEU A 33 0.274 2.010 5.258 1.00 0.67 C ATOM 491 CG LEU A 33 -0.015 2.126 3.765 1.00 0.40 C ATOM 492 CD1 LEU A 33 -1.391 1.545 3.447 1.00 1.03 C ATOM 493 CD2 LEU A 33 0.049 3.581 3.297 1.00 1.18 C ATOM 0 H LEU A 33 1.541 0.067 4.608 1.00 0.38 H new ATOM 0 HA LEU A 33 2.308 2.719 5.182 1.00 0.33 H new ATOM 0 HB2 LEU A 33 -0.260 1.146 5.654 1.00 0.67 H new ATOM 0 HB3 LEU A 33 -0.125 2.890 5.763 1.00 0.67 H new ATOM 0 HG LEU A 33 0.751 1.561 3.234 1.00 0.40 H new ATOM 0 HD11 LEU A 33 -1.585 1.634 2.378 1.00 1.03 H new ATOM 0 HD12 LEU A 33 -1.417 0.494 3.734 1.00 1.03 H new ATOM 0 HD13 LEU A 33 -2.154 2.092 4.001 1.00 1.03 H new ATOM 0 HD21 LEU A 33 -0.162 3.629 2.229 1.00 1.18 H new ATOM 0 HD22 LEU A 33 -0.690 4.171 3.839 1.00 1.18 H new ATOM 0 HD23 LEU A 33 1.044 3.982 3.489 1.00 1.18 H new ATOM 505 N PRO A 34 2.323 2.896 7.773 1.00 0.48 N ATOM 506 CA PRO A 34 2.448 2.901 9.216 1.00 0.65 C ATOM 507 C PRO A 34 1.127 2.637 9.955 1.00 0.69 C ATOM 508 O PRO A 34 1.168 2.446 11.167 1.00 0.89 O ATOM 509 CB PRO A 34 3.096 4.237 9.591 1.00 0.80 C ATOM 510 CG PRO A 34 3.144 5.077 8.312 1.00 0.71 C ATOM 511 CD PRO A 34 2.813 4.120 7.167 1.00 0.55 C ATOM 0 HA PRO A 34 3.073 2.068 9.539 1.00 0.65 H new ATOM 0 HB2 PRO A 34 2.519 4.743 10.365 1.00 0.80 H new ATOM 0 HB3 PRO A 34 4.098 4.082 9.990 1.00 0.80 H new ATOM 0 HG2 PRO A 34 2.426 5.896 8.356 1.00 0.71 H new ATOM 0 HG3 PRO A 34 4.129 5.523 8.175 1.00 0.71 H new ATOM 0 HD2 PRO A 34 2.061 4.552 6.507 1.00 0.55 H new ATOM 0 HD3 PRO A 34 3.696 3.924 6.559 1.00 0.55 H new ATOM 519 N CYS A 35 -0.025 2.596 9.265 1.00 0.60 N ATOM 520 CA CYS A 35 -1.274 2.176 9.884 1.00 0.81 C ATOM 521 C CYS A 35 -1.189 0.701 10.298 1.00 0.85 C ATOM 522 O CYS A 35 -1.579 0.367 11.411 1.00 1.16 O ATOM 523 CB CYS A 35 -2.481 2.427 8.949 1.00 0.99 C ATOM 524 SG CYS A 35 -2.548 1.410 7.433 1.00 1.57 S ATOM 0 H CYS A 35 -0.108 2.850 8.281 1.00 0.60 H new ATOM 0 HA CYS A 35 -1.431 2.778 10.779 1.00 0.81 H new ATOM 0 HB2 CYS A 35 -3.396 2.257 9.517 1.00 0.99 H new ATOM 0 HB3 CYS A 35 -2.477 3.477 8.658 1.00 0.99 H new ATOM 0 HG CYS A 35 -3.590 0.634 7.477 1.00 1.57 H new ATOM 529 N MET A 36 -0.728 -0.161 9.383 1.00 0.67 N ATOM 530 CA MET A 36 -0.649 -1.619 9.444 1.00 0.80 C ATOM 531 C MET A 36 -0.440 -2.122 8.010 1.00 0.91 C ATOM 532 O MET A 36 0.609 -2.672 7.678 1.00 1.38 O ATOM 533 CB MET A 36 -1.896 -2.289 10.080 1.00 0.85 C ATOM 534 CG MET A 36 -1.533 -3.221 11.244 1.00 1.85 C ATOM 535 SD MET A 36 -1.206 -2.425 12.842 1.00 3.81 S ATOM 536 CE MET A 36 0.489 -2.981 13.127 1.00 5.54 C ATOM 0 H MET A 36 -0.366 0.184 8.494 1.00 0.67 H new ATOM 0 HA MET A 36 0.181 -1.893 10.096 1.00 0.80 H new ATOM 0 HB2 MET A 36 -2.577 -1.517 10.436 1.00 0.85 H new ATOM 0 HB3 MET A 36 -2.428 -2.857 9.317 1.00 0.85 H new ATOM 0 HG2 MET A 36 -2.347 -3.934 11.377 1.00 1.85 H new ATOM 0 HG3 MET A 36 -0.650 -3.794 10.961 1.00 1.85 H new ATOM 0 HE1 MET A 36 0.849 -2.580 14.074 1.00 5.54 H new ATOM 0 HE2 MET A 36 0.514 -4.070 13.161 1.00 5.54 H new ATOM 0 HE3 MET A 36 1.128 -2.629 12.318 1.00 5.54 H new ATOM 546 N HIS A 37 -1.446 -1.886 7.155 1.00 0.66 N ATOM 547 CA HIS A 37 -1.657 -2.550 5.884 1.00 0.59 C ATOM 548 C HIS A 37 -0.444 -2.416 4.969 1.00 0.46 C ATOM 549 O HIS A 37 0.193 -1.370 4.933 1.00 0.48 O ATOM 550 CB HIS A 37 -2.872 -1.901 5.218 1.00 0.62 C ATOM 551 CG HIS A 37 -4.191 -2.009 5.964 1.00 0.71 C ATOM 552 ND1 HIS A 37 -4.983 -0.980 6.509 1.00 0.61 N ATOM 553 CD2 HIS A 37 -4.876 -3.183 6.110 1.00 0.90 C ATOM 554 CE1 HIS A 37 -6.129 -1.554 6.873 1.00 0.67 C ATOM 555 NE2 HIS A 37 -6.101 -2.873 6.640 1.00 0.83 N ATOM 0 H HIS A 37 -2.165 -1.189 7.352 1.00 0.66 H new ATOM 0 HA HIS A 37 -1.818 -3.614 6.058 1.00 0.59 H new ATOM 0 HB2 HIS A 37 -2.653 -0.845 5.063 1.00 0.62 H new ATOM 0 HB3 HIS A 37 -3.000 -2.348 4.232 1.00 0.62 H new ATOM 0 HD2 HIS A 37 -4.519 -4.170 5.855 1.00 0.90 H new ATOM 0 HE1 HIS A 37 -6.969 -1.026 7.299 1.00 0.67 H new ATOM 0 HE2 HIS A 37 -6.858 -3.531 6.825 1.00 0.83 H new ATOM 563 N LEU A 38 -0.157 -3.448 4.175 1.00 0.44 N ATOM 564 CA LEU A 38 1.103 -3.541 3.423 1.00 0.42 C ATOM 565 C LEU A 38 0.890 -3.481 1.917 1.00 0.41 C ATOM 566 O LEU A 38 -0.144 -3.914 1.421 1.00 0.46 O ATOM 567 CB LEU A 38 1.878 -4.792 3.854 1.00 0.55 C ATOM 568 CG LEU A 38 3.172 -5.134 3.097 1.00 0.50 C ATOM 569 CD1 LEU A 38 4.063 -5.992 4.003 1.00 0.99 C ATOM 570 CD2 LEU A 38 2.959 -5.944 1.807 1.00 0.79 C ATOM 0 H LEU A 38 -0.784 -4.240 4.033 1.00 0.44 H new ATOM 0 HA LEU A 38 1.706 -2.666 3.665 1.00 0.42 H new ATOM 0 HB2 LEU A 38 2.127 -4.684 4.910 1.00 0.55 H new ATOM 0 HB3 LEU A 38 1.206 -5.646 3.771 1.00 0.55 H new ATOM 0 HG LEU A 38 3.615 -4.176 2.826 1.00 0.50 H new ATOM 0 HD11 LEU A 38 4.984 -6.241 3.477 1.00 0.99 H new ATOM 0 HD12 LEU A 38 4.302 -5.436 4.910 1.00 0.99 H new ATOM 0 HD13 LEU A 38 3.537 -6.909 4.267 1.00 0.99 H new ATOM 0 HD21 LEU A 38 3.923 -6.141 1.338 1.00 0.79 H new ATOM 0 HD22 LEU A 38 2.473 -6.889 2.047 1.00 0.79 H new ATOM 0 HD23 LEU A 38 2.330 -5.377 1.121 1.00 0.79 H new ATOM 582 N PHE A 39 1.896 -2.969 1.198 1.00 0.38 N ATOM 583 CA PHE A 39 1.869 -2.794 -0.254 1.00 0.36 C ATOM 584 C PHE A 39 3.262 -2.923 -0.870 1.00 0.35 C ATOM 585 O PHE A 39 4.219 -3.260 -0.183 1.00 0.39 O ATOM 586 CB PHE A 39 1.252 -1.422 -0.567 1.00 0.36 C ATOM 587 CG PHE A 39 -0.242 -1.468 -0.410 1.00 0.40 C ATOM 588 CD1 PHE A 39 -0.971 -2.323 -1.250 1.00 1.47 C ATOM 589 CD2 PHE A 39 -0.883 -0.777 0.631 1.00 1.48 C ATOM 590 CE1 PHE A 39 -2.347 -2.489 -1.062 1.00 1.49 C ATOM 591 CE2 PHE A 39 -2.269 -0.920 0.800 1.00 1.51 C ATOM 592 CZ PHE A 39 -3.000 -1.748 -0.071 1.00 0.56 C ATOM 0 H PHE A 39 2.770 -2.659 1.622 1.00 0.38 H new ATOM 0 HA PHE A 39 1.263 -3.584 -0.697 1.00 0.36 H new ATOM 0 HB2 PHE A 39 1.670 -0.668 0.100 1.00 0.36 H new ATOM 0 HB3 PHE A 39 1.508 -1.125 -1.584 1.00 0.36 H new ATOM 0 HD1 PHE A 39 -0.468 -2.855 -2.044 1.00 1.47 H new ATOM 0 HD2 PHE A 39 -0.315 -0.142 1.295 1.00 1.48 H new ATOM 0 HE1 PHE A 39 -2.901 -3.183 -1.677 1.00 1.49 H new ATOM 0 HE2 PHE A 39 -2.774 -0.395 1.598 1.00 1.51 H new ATOM 0 HZ PHE A 39 -4.074 -1.812 0.026 1.00 0.56 H new ATOM 602 N HIS A 40 3.403 -2.662 -2.176 1.00 0.32 N ATOM 603 CA HIS A 40 4.725 -2.419 -2.738 1.00 0.33 C ATOM 604 C HIS A 40 5.320 -1.186 -2.073 1.00 0.30 C ATOM 605 O HIS A 40 4.595 -0.246 -1.756 1.00 0.28 O ATOM 606 CB HIS A 40 4.694 -2.129 -4.243 1.00 0.43 C ATOM 607 CG HIS A 40 4.389 -3.252 -5.191 1.00 0.37 C ATOM 608 ND1 HIS A 40 3.270 -3.307 -6.031 1.00 0.42 N ATOM 609 CD2 HIS A 40 5.303 -4.193 -5.575 1.00 0.46 C ATOM 610 CE1 HIS A 40 3.540 -4.287 -6.912 1.00 0.58 C ATOM 611 NE2 HIS A 40 4.737 -4.852 -6.646 1.00 0.60 N ATOM 0 H HIS A 40 2.634 -2.616 -2.845 1.00 0.32 H new ATOM 0 HA HIS A 40 5.308 -3.324 -2.565 1.00 0.33 H new ATOM 0 HB2 HIS A 40 3.956 -1.345 -4.413 1.00 0.43 H new ATOM 0 HB3 HIS A 40 5.665 -1.718 -4.520 1.00 0.43 H new ATOM 0 HD2 HIS A 40 6.269 -4.382 -5.131 1.00 0.46 H new ATOM 0 HE1 HIS A 40 2.888 -4.582 -7.721 1.00 0.58 H new ATOM 0 HE2 HIS A 40 5.153 -5.634 -7.152 1.00 0.60 H new ATOM 619 N GLN A 41 6.645 -1.135 -1.968 1.00 0.33 N ATOM 620 CA GLN A 41 7.348 0.047 -1.503 1.00 0.33 C ATOM 621 C GLN A 41 7.065 1.199 -2.449 1.00 0.29 C ATOM 622 O GLN A 41 6.530 2.228 -2.046 1.00 0.27 O ATOM 623 CB GLN A 41 8.850 -0.268 -1.381 1.00 0.37 C ATOM 624 CG GLN A 41 9.674 0.866 -0.752 1.00 0.42 C ATOM 625 CD GLN A 41 10.410 1.705 -1.796 1.00 1.28 C ATOM 626 OE1 GLN A 41 9.807 2.237 -2.718 1.00 2.55 O ATOM 627 NE2 GLN A 41 11.723 1.845 -1.674 1.00 1.96 N ATOM 0 H GLN A 41 7.258 -1.915 -2.204 1.00 0.33 H new ATOM 0 HA GLN A 41 6.999 0.344 -0.514 1.00 0.33 H new ATOM 0 HB2 GLN A 41 8.975 -1.170 -0.782 1.00 0.37 H new ATOM 0 HB3 GLN A 41 9.247 -0.486 -2.372 1.00 0.37 H new ATOM 0 HG2 GLN A 41 9.014 1.511 -0.172 1.00 0.42 H new ATOM 0 HG3 GLN A 41 10.398 0.442 -0.056 1.00 0.42 H new ATOM 0 HE21 GLN A 41 12.214 1.396 -0.901 1.00 1.96 H new ATOM 0 HE22 GLN A 41 12.242 2.401 -2.353 1.00 1.96 H new ATOM 636 N VAL A 42 7.348 0.986 -3.729 1.00 0.31 N ATOM 637 CA VAL A 42 7.191 2.047 -4.717 1.00 0.34 C ATOM 638 C VAL A 42 5.740 2.522 -4.792 1.00 0.33 C ATOM 639 O VAL A 42 5.464 3.658 -5.179 1.00 0.38 O ATOM 640 CB VAL A 42 7.758 1.586 -6.070 1.00 0.40 C ATOM 641 CG1 VAL A 42 6.704 1.184 -7.110 1.00 0.46 C ATOM 642 CG2 VAL A 42 8.667 2.673 -6.651 1.00 0.46 C ATOM 0 H VAL A 42 7.684 0.099 -4.104 1.00 0.31 H new ATOM 0 HA VAL A 42 7.767 2.920 -4.411 1.00 0.34 H new ATOM 0 HB VAL A 42 8.320 0.677 -5.854 1.00 0.40 H new ATOM 0 HG11 VAL A 42 7.200 0.874 -8.030 1.00 0.46 H new ATOM 0 HG12 VAL A 42 6.108 0.358 -6.723 1.00 0.46 H new ATOM 0 HG13 VAL A 42 6.054 2.034 -7.317 1.00 0.46 H new ATOM 0 HG21 VAL A 42 9.065 2.340 -7.609 1.00 0.46 H new ATOM 0 HG22 VAL A 42 8.093 3.589 -6.795 1.00 0.46 H new ATOM 0 HG23 VAL A 42 9.490 2.865 -5.963 1.00 0.46 H new ATOM 652 N CYS A 43 4.801 1.652 -4.413 1.00 0.30 N ATOM 653 CA CYS A 43 3.407 2.050 -4.403 1.00 0.33 C ATOM 654 C CYS A 43 3.119 2.895 -3.176 1.00 0.32 C ATOM 655 O CYS A 43 2.357 3.841 -3.284 1.00 0.36 O ATOM 656 CB CYS A 43 2.501 0.838 -4.304 1.00 0.35 C ATOM 657 SG CYS A 43 2.352 0.050 -5.943 1.00 0.37 S ATOM 0 H CYS A 43 4.981 0.693 -4.117 1.00 0.30 H new ATOM 0 HA CYS A 43 3.222 2.600 -5.326 1.00 0.33 H new ATOM 0 HB2 CYS A 43 2.905 0.127 -3.583 1.00 0.35 H new ATOM 0 HB3 CYS A 43 1.517 1.135 -3.941 1.00 0.35 H new ATOM 0 HG CYS A 43 2.556 -1.229 -5.830 1.00 0.37 H new ATOM 662 N VAL A 44 3.640 2.544 -1.999 1.00 0.29 N ATOM 663 CA VAL A 44 3.348 3.289 -0.788 1.00 0.28 C ATOM 664 C VAL A 44 3.750 4.750 -0.981 1.00 0.27 C ATOM 665 O VAL A 44 3.124 5.644 -0.420 1.00 0.27 O ATOM 666 CB VAL A 44 4.045 2.596 0.399 1.00 0.30 C ATOM 667 CG1 VAL A 44 5.340 3.268 0.859 1.00 0.32 C ATOM 668 CG2 VAL A 44 3.076 2.498 1.573 1.00 0.33 C ATOM 0 H VAL A 44 4.265 1.749 -1.866 1.00 0.29 H new ATOM 0 HA VAL A 44 2.281 3.297 -0.566 1.00 0.28 H new ATOM 0 HB VAL A 44 4.334 1.608 0.040 1.00 0.30 H new ATOM 0 HG11 VAL A 44 5.760 2.712 1.697 1.00 0.32 H new ATOM 0 HG12 VAL A 44 6.055 3.280 0.037 1.00 0.32 H new ATOM 0 HG13 VAL A 44 5.128 4.291 1.171 1.00 0.32 H new ATOM 0 HG21 VAL A 44 3.570 2.008 2.412 1.00 0.33 H new ATOM 0 HG22 VAL A 44 2.763 3.499 1.871 1.00 0.33 H new ATOM 0 HG23 VAL A 44 2.203 1.917 1.276 1.00 0.33 H new ATOM 678 N ASP A 45 4.784 4.957 -1.799 1.00 0.29 N ATOM 679 CA ASP A 45 5.324 6.262 -2.169 1.00 0.32 C ATOM 680 C ASP A 45 4.341 7.016 -3.060 1.00 0.35 C ATOM 681 O ASP A 45 3.671 7.935 -2.591 1.00 0.36 O ATOM 682 CB ASP A 45 6.682 6.064 -2.861 1.00 0.41 C ATOM 683 CG ASP A 45 7.131 7.309 -3.621 1.00 0.68 C ATOM 684 OD1 ASP A 45 7.525 8.275 -2.937 1.00 1.38 O ATOM 685 OD2 ASP A 45 7.058 7.274 -4.872 1.00 2.01 O ATOM 0 H ASP A 45 5.287 4.186 -2.239 1.00 0.29 H new ATOM 0 HA ASP A 45 5.473 6.867 -1.275 1.00 0.32 H new ATOM 0 HB2 ASP A 45 7.433 5.806 -2.115 1.00 0.41 H new ATOM 0 HB3 ASP A 45 6.616 5.223 -3.552 1.00 0.41 H new ATOM 690 N GLN A 46 4.200 6.612 -4.326 1.00 0.38 N ATOM 691 CA GLN A 46 3.312 7.269 -5.284 1.00 0.47 C ATOM 692 C GLN A 46 1.903 7.429 -4.703 1.00 0.41 C ATOM 693 O GLN A 46 1.195 8.395 -4.980 1.00 0.46 O ATOM 694 CB GLN A 46 3.259 6.425 -6.565 1.00 0.66 C ATOM 695 CG GLN A 46 4.585 6.415 -7.343 1.00 1.14 C ATOM 696 CD GLN A 46 4.765 7.624 -8.261 1.00 1.73 C ATOM 697 OE1 GLN A 46 3.807 8.178 -8.788 1.00 2.19 O ATOM 698 NE2 GLN A 46 6.002 8.030 -8.511 1.00 2.97 N ATOM 0 H GLN A 46 4.703 5.815 -4.715 1.00 0.38 H new ATOM 0 HA GLN A 46 3.697 8.264 -5.506 1.00 0.47 H new ATOM 0 HB2 GLN A 46 2.990 5.401 -6.306 1.00 0.66 H new ATOM 0 HB3 GLN A 46 2.469 6.808 -7.212 1.00 0.66 H new ATOM 0 HG2 GLN A 46 5.412 6.381 -6.634 1.00 1.14 H new ATOM 0 HG3 GLN A 46 4.639 5.505 -7.940 1.00 1.14 H new ATOM 0 HE21 GLN A 46 6.792 7.562 -8.067 1.00 2.97 H new ATOM 0 HE22 GLN A 46 6.164 8.811 -9.147 1.00 2.97 H new ATOM 707 N TRP A 47 1.485 6.473 -3.879 1.00 0.36 N ATOM 708 CA TRP A 47 0.222 6.536 -3.186 1.00 0.34 C ATOM 709 C TRP A 47 0.181 7.715 -2.240 1.00 0.33 C ATOM 710 O TRP A 47 -0.705 8.543 -2.369 1.00 0.38 O ATOM 711 CB TRP A 47 -0.045 5.247 -2.422 1.00 0.32 C ATOM 712 CG TRP A 47 -1.415 5.184 -1.847 1.00 0.32 C ATOM 713 CD1 TRP A 47 -1.733 5.001 -0.547 1.00 0.33 C ATOM 714 CD2 TRP A 47 -2.675 5.302 -2.565 1.00 0.38 C ATOM 715 NE1 TRP A 47 -3.106 4.951 -0.426 1.00 0.36 N ATOM 716 CE2 TRP A 47 -3.727 5.049 -1.648 1.00 0.40 C ATOM 717 CE3 TRP A 47 -3.040 5.565 -3.901 1.00 0.47 C ATOM 718 CZ2 TRP A 47 -5.063 4.954 -2.049 1.00 0.52 C ATOM 719 CZ3 TRP A 47 -4.387 5.578 -4.295 1.00 0.60 C ATOM 720 CH2 TRP A 47 -5.401 5.227 -3.385 1.00 0.63 C ATOM 0 H TRP A 47 2.024 5.631 -3.678 1.00 0.36 H new ATOM 0 HA TRP A 47 -0.558 6.665 -3.936 1.00 0.34 H new ATOM 0 HB2 TRP A 47 0.102 4.398 -3.090 1.00 0.32 H new ATOM 0 HB3 TRP A 47 0.685 5.150 -1.618 1.00 0.32 H new ATOM 0 HD1 TRP A 47 -1.027 4.909 0.265 1.00 0.33 H new ATOM 0 HE1 TRP A 47 -3.600 4.853 0.461 1.00 0.36 H new ATOM 0 HE3 TRP A 47 -2.270 5.760 -4.633 1.00 0.47 H new ATOM 0 HZ2 TRP A 47 -5.827 4.674 -1.339 1.00 0.52 H new ATOM 0 HZ3 TRP A 47 -4.647 5.860 -5.305 1.00 0.60 H new ATOM 0 HH2 TRP A 47 -6.429 5.168 -3.710 1.00 0.63 H new ATOM 731 N LEU A 48 1.121 7.805 -1.306 1.00 0.30 N ATOM 732 CA LEU A 48 1.234 8.911 -0.373 1.00 0.31 C ATOM 733 C LEU A 48 1.183 10.280 -1.059 1.00 0.37 C ATOM 734 O LEU A 48 0.669 11.234 -0.469 1.00 0.44 O ATOM 735 CB LEU A 48 2.517 8.719 0.454 1.00 0.27 C ATOM 736 CG LEU A 48 2.212 8.144 1.840 1.00 0.30 C ATOM 737 CD1 LEU A 48 3.511 7.714 2.521 1.00 0.34 C ATOM 738 CD2 LEU A 48 1.502 9.163 2.739 1.00 0.40 C ATOM 0 H LEU A 48 1.840 7.093 -1.177 1.00 0.30 H new ATOM 0 HA LEU A 48 0.368 8.903 0.289 1.00 0.31 H new ATOM 0 HB2 LEU A 48 3.196 8.051 -0.076 1.00 0.27 H new ATOM 0 HB3 LEU A 48 3.029 9.675 0.561 1.00 0.27 H new ATOM 0 HG LEU A 48 1.552 7.289 1.697 1.00 0.30 H new ATOM 0 HD11 LEU A 48 3.287 7.306 3.507 1.00 0.34 H new ATOM 0 HD12 LEU A 48 4.004 6.953 1.916 1.00 0.34 H new ATOM 0 HD13 LEU A 48 4.169 8.576 2.626 1.00 0.34 H new ATOM 0 HD21 LEU A 48 1.304 8.714 3.712 1.00 0.40 H new ATOM 0 HD22 LEU A 48 2.136 10.040 2.866 1.00 0.40 H new ATOM 0 HD23 LEU A 48 0.560 9.460 2.279 1.00 0.40 H new ATOM 750 N ILE A 49 1.694 10.389 -2.290 1.00 0.40 N ATOM 751 CA ILE A 49 1.544 11.585 -3.100 1.00 0.50 C ATOM 752 C ILE A 49 0.066 11.831 -3.439 1.00 0.58 C ATOM 753 O ILE A 49 -0.404 12.961 -3.331 1.00 0.76 O ATOM 754 CB ILE A 49 2.419 11.463 -4.354 1.00 0.53 C ATOM 755 CG1 ILE A 49 3.873 11.119 -4.022 1.00 0.62 C ATOM 756 CG2 ILE A 49 2.338 12.729 -5.209 1.00 0.57 C ATOM 757 CD1 ILE A 49 4.534 12.138 -3.113 1.00 0.78 C ATOM 0 H ILE A 49 2.222 9.645 -2.746 1.00 0.40 H new ATOM 0 HA ILE A 49 1.882 12.455 -2.537 1.00 0.50 H new ATOM 0 HB ILE A 49 2.021 10.631 -4.934 1.00 0.53 H new ATOM 0 HG12 ILE A 49 3.908 10.139 -3.546 1.00 0.62 H new ATOM 0 HG13 ILE A 49 4.443 11.044 -4.948 1.00 0.62 H new ATOM 0 HG21 ILE A 49 2.968 12.613 -6.091 1.00 0.57 H new ATOM 0 HG22 ILE A 49 1.306 12.893 -5.519 1.00 0.57 H new ATOM 0 HG23 ILE A 49 2.682 13.584 -4.627 1.00 0.57 H new ATOM 0 HD11 ILE A 49 5.563 11.836 -2.916 1.00 0.78 H new ATOM 0 HD12 ILE A 49 4.529 13.115 -3.597 1.00 0.78 H new ATOM 0 HD13 ILE A 49 3.986 12.196 -2.172 1.00 0.78 H new ATOM 769 N THR A 50 -0.666 10.804 -3.884 1.00 0.58 N ATOM 770 CA THR A 50 -2.034 10.918 -4.350 1.00 0.77 C ATOM 771 C THR A 50 -3.015 10.828 -3.170 1.00 0.72 C ATOM 772 O THR A 50 -3.675 11.813 -2.848 1.00 0.87 O ATOM 773 CB THR A 50 -2.207 9.887 -5.482 1.00 0.91 C ATOM 774 OG1 THR A 50 -2.123 10.541 -6.730 1.00 1.99 O ATOM 775 CG2 THR A 50 -3.504 9.099 -5.445 1.00 2.45 C ATOM 0 H THR A 50 -0.306 9.851 -3.927 1.00 0.58 H new ATOM 0 HA THR A 50 -2.268 11.893 -4.778 1.00 0.77 H new ATOM 0 HB THR A 50 -1.404 9.165 -5.335 1.00 0.91 H new ATOM 0 HG1 THR A 50 -2.231 9.886 -7.451 1.00 1.99 H new ATOM 0 HG21 THR A 50 -3.530 8.401 -6.282 1.00 2.45 H new ATOM 0 HG22 THR A 50 -3.566 8.545 -4.508 1.00 2.45 H new ATOM 0 HG23 THR A 50 -4.348 9.784 -5.518 1.00 2.45 H new ATOM 783 N ASN A 51 -3.158 9.670 -2.519 1.00 0.59 N ATOM 784 CA ASN A 51 -4.012 9.506 -1.357 1.00 0.52 C ATOM 785 C ASN A 51 -3.157 9.546 -0.101 1.00 0.55 C ATOM 786 O ASN A 51 -2.380 8.634 0.169 1.00 1.05 O ATOM 787 CB ASN A 51 -4.762 8.170 -1.424 1.00 0.79 C ATOM 788 CG ASN A 51 -6.255 8.376 -1.255 1.00 1.90 C ATOM 789 OD1 ASN A 51 -6.708 8.869 -0.227 1.00 3.00 O ATOM 790 ND2 ASN A 51 -7.037 8.025 -2.267 1.00 2.55 N ATOM 0 H ASN A 51 -2.675 8.815 -2.794 1.00 0.59 H new ATOM 0 HA ASN A 51 -4.743 10.314 -1.337 1.00 0.52 H new ATOM 0 HB2 ASN A 51 -4.564 7.685 -2.380 1.00 0.79 H new ATOM 0 HB3 ASN A 51 -4.393 7.502 -0.646 1.00 0.79 H new ATOM 0 HD21 ASN A 51 -8.046 8.163 -2.204 1.00 2.55 H new ATOM 0 HD22 ASN A 51 -6.630 7.617 -3.109 1.00 2.55 H new ATOM 797 N LYS A 52 -3.358 10.557 0.740 1.00 0.46 N ATOM 798 CA LYS A 52 -2.647 10.645 2.010 1.00 0.58 C ATOM 799 C LYS A 52 -3.409 9.896 3.112 1.00 0.49 C ATOM 800 O LYS A 52 -3.304 10.224 4.291 1.00 0.53 O ATOM 801 CB LYS A 52 -2.420 12.128 2.316 1.00 0.88 C ATOM 802 CG LYS A 52 -1.257 12.355 3.290 1.00 1.78 C ATOM 803 CD LYS A 52 -0.511 13.643 2.921 1.00 2.31 C ATOM 804 CE LYS A 52 0.398 13.399 1.704 1.00 3.52 C ATOM 805 NZ LYS A 52 1.100 14.624 1.259 1.00 4.59 N ATOM 0 H LYS A 52 -4.006 11.325 0.565 1.00 0.46 H new ATOM 0 HA LYS A 52 -1.674 10.156 1.956 1.00 0.58 H new ATOM 0 HB2 LYS A 52 -2.221 12.661 1.386 1.00 0.88 H new ATOM 0 HB3 LYS A 52 -3.331 12.552 2.738 1.00 0.88 H new ATOM 0 HG2 LYS A 52 -1.634 12.422 4.311 1.00 1.78 H new ATOM 0 HG3 LYS A 52 -0.573 11.507 3.258 1.00 1.78 H new ATOM 0 HD2 LYS A 52 -1.226 14.435 2.697 1.00 2.31 H new ATOM 0 HD3 LYS A 52 0.086 13.982 3.768 1.00 2.31 H new ATOM 0 HE2 LYS A 52 1.134 12.634 1.953 1.00 3.52 H new ATOM 0 HE3 LYS A 52 -0.201 13.009 0.881 1.00 3.52 H new ATOM 0 HZ1 LYS A 52 1.698 14.402 0.437 1.00 4.59 H new ATOM 0 HZ2 LYS A 52 0.402 15.348 0.994 1.00 4.59 H new ATOM 0 HZ3 LYS A 52 1.695 14.984 2.033 1.00 4.59 H new ATOM 819 N LYS A 53 -4.192 8.885 2.729 1.00 0.45 N ATOM 820 CA LYS A 53 -5.056 8.099 3.589 1.00 0.42 C ATOM 821 C LYS A 53 -4.899 6.648 3.184 1.00 0.43 C ATOM 822 O LYS A 53 -4.394 6.333 2.104 1.00 0.53 O ATOM 823 CB LYS A 53 -6.520 8.539 3.450 1.00 0.46 C ATOM 824 CG LYS A 53 -6.634 10.061 3.598 1.00 0.62 C ATOM 825 CD LYS A 53 -8.072 10.567 3.722 1.00 0.97 C ATOM 826 CE LYS A 53 -8.745 9.990 4.971 1.00 2.24 C ATOM 827 NZ LYS A 53 -9.491 11.020 5.719 1.00 3.11 N ATOM 0 H LYS A 53 -4.237 8.583 1.756 1.00 0.45 H new ATOM 0 HA LYS A 53 -4.777 8.241 4.633 1.00 0.42 H new ATOM 0 HB2 LYS A 53 -6.909 8.231 2.479 1.00 0.46 H new ATOM 0 HB3 LYS A 53 -7.129 8.046 4.208 1.00 0.46 H new ATOM 0 HG2 LYS A 53 -6.072 10.373 4.478 1.00 0.62 H new ATOM 0 HG3 LYS A 53 -6.165 10.536 2.736 1.00 0.62 H new ATOM 0 HD2 LYS A 53 -8.076 11.656 3.771 1.00 0.97 H new ATOM 0 HD3 LYS A 53 -8.639 10.286 2.835 1.00 0.97 H new ATOM 0 HE2 LYS A 53 -9.425 9.189 4.680 1.00 2.24 H new ATOM 0 HE3 LYS A 53 -7.989 9.547 5.619 1.00 2.24 H new ATOM 0 HZ1 LYS A 53 -9.115 11.088 6.686 1.00 3.11 H new ATOM 0 HZ2 LYS A 53 -9.387 11.938 5.242 1.00 3.11 H new ATOM 0 HZ3 LYS A 53 -10.498 10.761 5.757 1.00 3.11 H new ATOM 841 N CYS A 54 -5.321 5.759 4.068 1.00 0.37 N ATOM 842 CA CYS A 54 -5.104 4.349 3.844 1.00 0.39 C ATOM 843 C CYS A 54 -6.072 3.903 2.746 1.00 0.42 C ATOM 844 O CYS A 54 -7.243 4.264 2.815 1.00 0.46 O ATOM 845 CB CYS A 54 -5.432 3.660 5.154 1.00 0.49 C ATOM 846 SG CYS A 54 -5.158 1.877 4.997 1.00 0.57 S ATOM 0 H CYS A 54 -5.808 5.989 4.934 1.00 0.37 H new ATOM 0 HA CYS A 54 -4.085 4.114 3.536 1.00 0.39 H new ATOM 0 HB2 CYS A 54 -4.810 4.063 5.953 1.00 0.49 H new ATOM 0 HB3 CYS A 54 -6.469 3.855 5.428 1.00 0.49 H new ATOM 0 HG CYS A 54 -5.388 1.300 6.139 1.00 0.57 H new ATOM 851 N PRO A 55 -5.652 3.113 1.749 1.00 0.45 N ATOM 852 CA PRO A 55 -6.570 2.649 0.725 1.00 0.52 C ATOM 853 C PRO A 55 -7.657 1.727 1.291 1.00 0.57 C ATOM 854 O PRO A 55 -8.740 1.654 0.717 1.00 0.66 O ATOM 855 CB PRO A 55 -5.724 1.928 -0.323 1.00 0.59 C ATOM 856 CG PRO A 55 -4.287 1.971 0.167 1.00 0.56 C ATOM 857 CD PRO A 55 -4.330 2.541 1.581 1.00 0.44 C ATOM 0 HA PRO A 55 -7.105 3.493 0.290 1.00 0.52 H new ATOM 0 HB2 PRO A 55 -6.059 0.898 -0.448 1.00 0.59 H new ATOM 0 HB3 PRO A 55 -5.816 2.414 -1.295 1.00 0.59 H new ATOM 0 HG2 PRO A 55 -3.846 0.974 0.164 1.00 0.56 H new ATOM 0 HG3 PRO A 55 -3.673 2.594 -0.484 1.00 0.56 H new ATOM 0 HD2 PRO A 55 -4.147 1.761 2.320 1.00 0.44 H new ATOM 0 HD3 PRO A 55 -3.558 3.298 1.719 1.00 0.44 H new ATOM 865 N ILE A 56 -7.375 0.993 2.375 1.00 0.59 N ATOM 866 CA ILE A 56 -8.314 0.038 2.940 1.00 0.63 C ATOM 867 C ILE A 56 -9.105 0.712 4.047 1.00 0.68 C ATOM 868 O ILE A 56 -10.301 0.943 3.906 1.00 0.76 O ATOM 869 CB ILE A 56 -7.589 -1.214 3.456 1.00 0.65 C ATOM 870 CG1 ILE A 56 -6.744 -1.841 2.340 1.00 0.77 C ATOM 871 CG2 ILE A 56 -8.611 -2.243 3.942 1.00 0.57 C ATOM 872 CD1 ILE A 56 -5.307 -1.316 2.378 1.00 1.25 C ATOM 0 H ILE A 56 -6.489 1.050 2.878 1.00 0.59 H new ATOM 0 HA ILE A 56 -9.002 -0.291 2.161 1.00 0.63 H new ATOM 0 HB ILE A 56 -6.938 -0.920 4.280 1.00 0.65 H new ATOM 0 HG12 ILE A 56 -6.741 -2.926 2.447 1.00 0.77 H new ATOM 0 HG13 ILE A 56 -7.191 -1.617 1.371 1.00 0.77 H new ATOM 0 HG21 ILE A 56 -8.091 -3.129 4.307 1.00 0.57 H new ATOM 0 HG22 ILE A 56 -9.205 -1.813 4.749 1.00 0.57 H new ATOM 0 HG23 ILE A 56 -9.267 -2.522 3.117 1.00 0.57 H new ATOM 0 HD11 ILE A 56 -4.730 -1.777 1.576 1.00 1.25 H new ATOM 0 HD12 ILE A 56 -5.311 -0.234 2.246 1.00 1.25 H new ATOM 0 HD13 ILE A 56 -4.855 -1.563 3.339 1.00 1.25 H new ATOM 884 N CYS A 57 -8.434 1.021 5.162 1.00 0.67 N ATOM 885 CA CYS A 57 -9.105 1.577 6.319 1.00 0.72 C ATOM 886 C CYS A 57 -9.645 2.984 5.995 1.00 0.60 C ATOM 887 O CYS A 57 -10.542 3.461 6.683 1.00 0.60 O ATOM 888 CB CYS A 57 -8.178 1.504 7.553 1.00 0.80 C ATOM 889 SG CYS A 57 -6.464 2.093 7.312 1.00 0.73 S ATOM 0 H CYS A 57 -7.429 0.892 5.278 1.00 0.67 H new ATOM 0 HA CYS A 57 -9.982 0.984 6.578 1.00 0.72 H new ATOM 0 HB2 CYS A 57 -8.630 2.086 8.356 1.00 0.80 H new ATOM 0 HB3 CYS A 57 -8.140 0.469 7.892 1.00 0.80 H new ATOM 0 HG CYS A 57 -6.200 2.152 6.040 1.00 0.73 H new ATOM 894 N ARG A 58 -9.166 3.641 4.924 1.00 0.54 N ATOM 895 CA ARG A 58 -9.741 4.884 4.398 1.00 0.52 C ATOM 896 C ARG A 58 -9.479 6.065 5.334 1.00 0.55 C ATOM 897 O ARG A 58 -10.067 7.133 5.167 1.00 0.71 O ATOM 898 CB ARG A 58 -11.234 4.651 4.079 1.00 0.61 C ATOM 899 CG ARG A 58 -11.718 5.313 2.783 1.00 0.68 C ATOM 900 CD ARG A 58 -11.614 6.835 2.837 1.00 1.53 C ATOM 901 NE ARG A 58 -12.388 7.466 1.753 1.00 2.00 N ATOM 902 CZ ARG A 58 -12.142 8.657 1.193 1.00 2.58 C ATOM 903 NH1 ARG A 58 -11.038 9.334 1.507 1.00 3.33 N ATOM 904 NH2 ARG A 58 -13.007 9.174 0.319 1.00 2.98 N ATOM 0 H ARG A 58 -8.357 3.316 4.395 1.00 0.54 H new ATOM 0 HA ARG A 58 -9.248 5.160 3.466 1.00 0.52 H new ATOM 0 HB2 ARG A 58 -11.416 3.578 4.014 1.00 0.61 H new ATOM 0 HB3 ARG A 58 -11.833 5.026 4.909 1.00 0.61 H new ATOM 0 HG2 ARG A 58 -11.129 4.940 1.945 1.00 0.68 H new ATOM 0 HG3 ARG A 58 -12.753 5.028 2.597 1.00 0.68 H new ATOM 0 HD2 ARG A 58 -11.977 7.192 3.801 1.00 1.53 H new ATOM 0 HD3 ARG A 58 -10.568 7.133 2.760 1.00 1.53 H new ATOM 0 HE ARG A 58 -13.188 6.945 1.395 1.00 2.00 H new ATOM 0 HH11 ARG A 58 -10.375 8.945 2.177 1.00 3.33 H new ATOM 0 HH12 ARG A 58 -10.856 10.241 1.077 1.00 3.33 H new ATOM 0 HH21 ARG A 58 -13.856 8.662 0.078 1.00 2.98 H new ATOM 0 HH22 ARG A 58 -12.820 10.081 -0.108 1.00 2.98 H new ATOM 918 N VAL A 59 -8.537 5.927 6.267 1.00 0.52 N ATOM 919 CA VAL A 59 -8.238 6.962 7.242 1.00 0.54 C ATOM 920 C VAL A 59 -6.836 7.479 7.048 1.00 0.47 C ATOM 921 O VAL A 59 -5.939 6.765 6.618 1.00 0.45 O ATOM 922 CB VAL A 59 -8.412 6.480 8.681 1.00 0.61 C ATOM 923 CG1 VAL A 59 -9.642 5.596 8.790 1.00 0.68 C ATOM 924 CG2 VAL A 59 -7.209 5.720 9.243 1.00 0.61 C ATOM 0 H VAL A 59 -7.962 5.090 6.364 1.00 0.52 H new ATOM 0 HA VAL A 59 -8.955 7.766 7.075 1.00 0.54 H new ATOM 0 HB VAL A 59 -8.519 7.386 9.278 1.00 0.61 H new ATOM 0 HG11 VAL A 59 -9.757 5.258 9.820 1.00 0.68 H new ATOM 0 HG12 VAL A 59 -10.525 6.163 8.494 1.00 0.68 H new ATOM 0 HG13 VAL A 59 -9.528 4.732 8.135 1.00 0.68 H new ATOM 0 HG21 VAL A 59 -7.418 5.415 10.268 1.00 0.61 H new ATOM 0 HG22 VAL A 59 -7.019 4.837 8.633 1.00 0.61 H new ATOM 0 HG23 VAL A 59 -6.331 6.366 9.229 1.00 0.61 H new ATOM 934 N ASP A 60 -6.635 8.733 7.394 1.00 0.44 N ATOM 935 CA ASP A 60 -5.353 9.367 7.324 1.00 0.39 C ATOM 936 C ASP A 60 -4.482 8.651 8.337 1.00 0.42 C ATOM 937 O ASP A 60 -4.850 8.545 9.502 1.00 0.50 O ATOM 938 CB ASP A 60 -5.473 10.869 7.647 1.00 0.40 C ATOM 939 CG ASP A 60 -6.796 11.489 7.171 1.00 0.60 C ATOM 940 OD1 ASP A 60 -7.852 11.177 7.770 1.00 2.13 O ATOM 941 OD2 ASP A 60 -6.826 12.155 6.114 1.00 1.42 O ATOM 0 H ASP A 60 -7.377 9.344 7.737 1.00 0.44 H new ATOM 0 HA ASP A 60 -4.923 9.303 6.324 1.00 0.39 H new ATOM 0 HB2 ASP A 60 -5.380 11.011 8.724 1.00 0.40 H new ATOM 0 HB3 ASP A 60 -4.643 11.401 7.183 1.00 0.40 H new ATOM 946 N ILE A 61 -3.348 8.120 7.890 1.00 0.43 N ATOM 947 CA ILE A 61 -2.460 7.334 8.720 1.00 0.53 C ATOM 948 C ILE A 61 -2.039 8.089 9.987 1.00 0.63 C ATOM 949 O ILE A 61 -1.730 7.465 10.995 1.00 0.85 O ATOM 950 CB ILE A 61 -1.273 6.868 7.877 1.00 0.54 C ATOM 951 CG1 ILE A 61 -1.785 6.158 6.609 1.00 0.53 C ATOM 952 CG2 ILE A 61 -0.427 5.914 8.708 1.00 0.69 C ATOM 953 CD1 ILE A 61 -1.588 7.041 5.379 1.00 0.54 C ATOM 0 H ILE A 61 -3.022 8.228 6.930 1.00 0.43 H new ATOM 0 HA ILE A 61 -2.989 6.452 9.081 1.00 0.53 H new ATOM 0 HB ILE A 61 -0.668 7.724 7.577 1.00 0.54 H new ATOM 0 HG12 ILE A 61 -1.254 5.215 6.475 1.00 0.53 H new ATOM 0 HG13 ILE A 61 -2.842 5.916 6.723 1.00 0.53 H new ATOM 0 HG21 ILE A 61 0.424 5.574 8.118 1.00 0.69 H new ATOM 0 HG22 ILE A 61 -0.068 6.428 9.599 1.00 0.69 H new ATOM 0 HG23 ILE A 61 -1.030 5.055 9.003 1.00 0.69 H new ATOM 0 HD11 ILE A 61 -1.956 6.521 4.495 1.00 0.54 H new ATOM 0 HD12 ILE A 61 -2.139 7.972 5.508 1.00 0.54 H new ATOM 0 HD13 ILE A 61 -0.528 7.261 5.255 1.00 0.54 H new