USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=12 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 177:sc= 0.694 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -1.07 K(o=-15,f=-21) USER MOD Set 1.3: A 54 CYS SG : rot 174:sc= -5.64! USER MOD Set 1.4: A 57 CYS SG : rot -25:sc= -9.27! USER MOD Set 2.1: A 17 CYS SG : rot -140:sc= 1.2 USER MOD Set 2.2: A 20 CYS SG : rot 40:sc= -3.62! USER MOD Set 2.3: A 40 HIS : no HD1:sc= -0.0419 K(o=-8.3,f=-9.6) USER MOD Set 2.4: A 43 CYS SG : rot 132:sc= -5.87! USER MOD Single : A 16 LYS NZ :NH3+ 152:sc= 1.29 (180deg=1.15) 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 -175:sc= 0 (180deg=-0.0399) USER MOD Single : A 41 GLN : amide:sc= -0.367 K(o=-0.37,f=-6.7!) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot -80:sc= 0.511 USER MOD Single : A 51 ASN : amide:sc= 0.0934 K(o=0.093,f=-0.86) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -164:sc= 0.531 (180deg=0.361) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.438 -8.017 4.088 1.00 0.48 N ATOM 186 CA GLU A 14 -1.159 -7.919 2.668 1.00 0.58 C ATOM 187 C GLU A 14 -2.227 -8.697 1.903 1.00 0.89 C ATOM 188 O GLU A 14 -2.367 -9.905 2.059 1.00 1.36 O ATOM 189 CB GLU A 14 0.268 -8.373 2.301 1.00 1.01 C ATOM 190 CG GLU A 14 0.677 -9.835 2.530 1.00 1.62 C ATOM 191 CD GLU A 14 1.977 -10.127 1.773 1.00 2.22 C ATOM 192 OE1 GLU A 14 3.063 -9.935 2.361 1.00 2.85 O ATOM 193 OE2 GLU A 14 1.864 -10.514 0.586 1.00 3.17 O ATOM 0 HA GLU A 14 -1.200 -6.869 2.379 1.00 0.58 H new ATOM 0 HB2 GLU A 14 0.419 -8.153 1.244 1.00 1.01 H new ATOM 0 HB3 GLU A 14 0.964 -7.747 2.860 1.00 1.01 H new ATOM 0 HG2 GLU A 14 0.814 -10.023 3.595 1.00 1.62 H new ATOM 0 HG3 GLU A 14 -0.114 -10.503 2.188 1.00 1.62 H new ATOM 200 N GLU A 15 -2.997 -8.017 1.054 1.00 0.96 N ATOM 201 CA GLU A 15 -3.898 -8.691 0.149 1.00 1.21 C ATOM 202 C GLU A 15 -4.036 -7.870 -1.128 1.00 1.34 C ATOM 203 O GLU A 15 -4.968 -7.086 -1.247 1.00 2.57 O ATOM 204 CB GLU A 15 -5.272 -8.963 0.795 1.00 1.51 C ATOM 205 CG GLU A 15 -5.314 -10.290 1.569 1.00 1.95 C ATOM 206 CD GLU A 15 -6.696 -10.935 1.465 1.00 2.48 C ATOM 207 OE1 GLU A 15 -6.969 -11.496 0.375 1.00 2.74 O ATOM 208 OE2 GLU A 15 -7.471 -10.848 2.440 1.00 3.42 O ATOM 0 H GLU A 15 -3.007 -7.000 0.982 1.00 0.96 H new ATOM 0 HA GLU A 15 -3.478 -9.666 -0.096 1.00 1.21 H new ATOM 0 HB2 GLU A 15 -5.518 -8.145 1.472 1.00 1.51 H new ATOM 0 HB3 GLU A 15 -6.037 -8.976 0.019 1.00 1.51 H new ATOM 0 HG2 GLU A 15 -4.559 -10.970 1.174 1.00 1.95 H new ATOM 0 HG3 GLU A 15 -5.068 -10.114 2.616 1.00 1.95 H new ATOM 215 N LYS A 16 -3.156 -8.148 -2.103 1.00 0.75 N ATOM 216 CA LYS A 16 -3.266 -7.762 -3.513 1.00 0.60 C ATOM 217 C LYS A 16 -3.154 -6.242 -3.683 1.00 0.50 C ATOM 218 O LYS A 16 -3.989 -5.480 -3.205 1.00 0.81 O ATOM 219 CB LYS A 16 -4.571 -8.296 -4.139 1.00 0.81 C ATOM 220 CG LYS A 16 -4.754 -9.828 -4.119 1.00 2.04 C ATOM 221 CD LYS A 16 -4.961 -10.410 -2.720 1.00 3.50 C ATOM 222 CE LYS A 16 -5.627 -11.791 -2.734 1.00 4.95 C ATOM 223 NZ LYS A 16 -7.058 -11.715 -2.367 1.00 5.44 N ATOM 0 H LYS A 16 -2.304 -8.677 -1.916 1.00 0.75 H new ATOM 0 HA LYS A 16 -2.432 -8.218 -4.045 1.00 0.60 H new ATOM 0 HB2 LYS A 16 -5.413 -7.843 -3.616 1.00 0.81 H new ATOM 0 HB3 LYS A 16 -4.619 -7.958 -5.174 1.00 0.81 H new ATOM 0 HG2 LYS A 16 -5.610 -10.090 -4.741 1.00 2.04 H new ATOM 0 HG3 LYS A 16 -3.878 -10.294 -4.570 1.00 2.04 H new ATOM 0 HD2 LYS A 16 -3.996 -10.484 -2.218 1.00 3.50 H new ATOM 0 HD3 LYS A 16 -5.574 -9.724 -2.135 1.00 3.50 H new ATOM 0 HE2 LYS A 16 -5.529 -12.232 -3.726 1.00 4.95 H new ATOM 0 HE3 LYS A 16 -5.108 -12.452 -2.039 1.00 4.95 H new ATOM 0 HZ1 LYS A 16 -7.574 -12.497 -2.818 1.00 5.44 H new ATOM 0 HZ2 LYS A 16 -7.156 -11.786 -1.334 1.00 5.44 H new ATOM 0 HZ3 LYS A 16 -7.452 -10.808 -2.690 1.00 5.44 H new ATOM 237 N CYS A 17 -2.105 -5.772 -4.364 1.00 0.36 N ATOM 238 CA CYS A 17 -1.893 -4.344 -4.476 1.00 0.29 C ATOM 239 C CYS A 17 -3.091 -3.714 -5.186 1.00 0.32 C ATOM 240 O CYS A 17 -3.626 -4.223 -6.166 1.00 0.47 O ATOM 241 CB CYS A 17 -0.573 -4.029 -5.190 1.00 0.35 C ATOM 242 SG CYS A 17 0.013 -2.321 -4.955 1.00 0.29 S ATOM 0 H CYS A 17 -1.409 -6.352 -4.833 1.00 0.36 H new ATOM 0 HA CYS A 17 -1.812 -3.913 -3.478 1.00 0.29 H new ATOM 0 HB2 CYS A 17 0.194 -4.717 -4.833 1.00 0.35 H new ATOM 0 HB3 CYS A 17 -0.696 -4.215 -6.257 1.00 0.35 H new ATOM 0 HG CYS A 17 0.507 -1.874 -6.071 1.00 0.29 H new ATOM 247 N THR A 18 -3.508 -2.568 -4.674 1.00 0.31 N ATOM 248 CA THR A 18 -4.705 -1.900 -5.152 1.00 0.36 C ATOM 249 C THR A 18 -4.335 -0.564 -5.759 1.00 0.30 C ATOM 250 O THR A 18 -5.046 -0.075 -6.628 1.00 0.36 O ATOM 251 CB THR A 18 -5.786 -1.860 -4.070 1.00 0.52 C ATOM 252 OG1 THR A 18 -7.061 -2.006 -4.658 1.00 1.65 O ATOM 253 CG2 THR A 18 -5.778 -0.559 -3.286 1.00 1.14 C ATOM 0 H THR A 18 -3.029 -2.077 -3.919 1.00 0.31 H new ATOM 0 HA THR A 18 -5.165 -2.470 -5.959 1.00 0.36 H new ATOM 0 HB THR A 18 -5.570 -2.680 -3.385 1.00 0.52 H new ATOM 0 HG1 THR A 18 -7.748 -1.981 -3.960 1.00 1.65 H new ATOM 0 HG21 THR A 18 -6.564 -0.584 -2.532 1.00 1.14 H new ATOM 0 HG22 THR A 18 -4.811 -0.434 -2.798 1.00 1.14 H new ATOM 0 HG23 THR A 18 -5.953 0.276 -3.965 1.00 1.14 H new ATOM 261 N ILE A 19 -3.192 -0.001 -5.364 1.00 0.25 N ATOM 262 CA ILE A 19 -2.639 1.156 -6.024 1.00 0.31 C ATOM 263 C ILE A 19 -2.184 0.748 -7.423 1.00 0.37 C ATOM 264 O ILE A 19 -2.382 1.495 -8.376 1.00 0.48 O ATOM 265 CB ILE A 19 -1.515 1.711 -5.142 1.00 0.30 C ATOM 266 CG1 ILE A 19 -2.124 2.292 -3.850 1.00 0.28 C ATOM 267 CG2 ILE A 19 -0.712 2.784 -5.874 1.00 0.40 C ATOM 268 CD1 ILE A 19 -1.992 1.352 -2.655 1.00 0.27 C ATOM 0 H ILE A 19 -2.635 -0.341 -4.580 1.00 0.25 H new ATOM 0 HA ILE A 19 -3.370 1.954 -6.156 1.00 0.31 H new ATOM 0 HB ILE A 19 -0.832 0.898 -4.896 1.00 0.30 H new ATOM 0 HG12 ILE A 19 -1.635 3.238 -3.617 1.00 0.28 H new ATOM 0 HG13 ILE A 19 -3.178 2.511 -4.018 1.00 0.28 H new ATOM 0 HG21 ILE A 19 0.077 3.157 -5.221 1.00 0.40 H new ATOM 0 HG22 ILE A 19 -0.267 2.356 -6.773 1.00 0.40 H new ATOM 0 HG23 ILE A 19 -1.372 3.606 -6.152 1.00 0.40 H new ATOM 0 HD11 ILE A 19 -2.439 1.816 -1.776 1.00 0.27 H new ATOM 0 HD12 ILE A 19 -2.505 0.415 -2.871 1.00 0.27 H new ATOM 0 HD13 ILE A 19 -0.938 1.153 -2.464 1.00 0.27 H new ATOM 280 N CYS A 20 -1.622 -0.457 -7.562 1.00 0.34 N ATOM 281 CA CYS A 20 -1.249 -0.971 -8.875 1.00 0.44 C ATOM 282 C CYS A 20 -2.452 -1.585 -9.611 1.00 0.35 C ATOM 283 O CYS A 20 -2.262 -2.178 -10.671 1.00 0.40 O ATOM 284 CB CYS A 20 -0.160 -2.034 -8.723 1.00 0.62 C ATOM 285 SG CYS A 20 1.367 -1.298 -8.073 1.00 0.95 S ATOM 0 H CYS A 20 -1.418 -1.087 -6.786 1.00 0.34 H new ATOM 0 HA CYS A 20 -0.880 -0.132 -9.465 1.00 0.44 H new ATOM 0 HB2 CYS A 20 -0.504 -2.821 -8.053 1.00 0.62 H new ATOM 0 HB3 CYS A 20 0.037 -2.501 -9.688 1.00 0.62 H new ATOM 0 HG CYS A 20 1.072 -0.431 -7.151 1.00 0.95 H new ATOM 290 N LEU A 21 -3.666 -1.500 -9.047 1.00 0.35 N ATOM 291 CA LEU A 21 -4.854 -2.235 -9.483 1.00 0.42 C ATOM 292 C LEU A 21 -4.532 -3.664 -9.942 1.00 0.48 C ATOM 293 O LEU A 21 -5.043 -4.141 -10.954 1.00 0.80 O ATOM 294 CB LEU A 21 -5.661 -1.454 -10.520 1.00 0.50 C ATOM 295 CG LEU A 21 -6.616 -0.457 -9.859 1.00 0.64 C ATOM 296 CD1 LEU A 21 -5.930 0.875 -9.579 1.00 0.81 C ATOM 297 CD2 LEU A 21 -7.827 -0.222 -10.765 1.00 0.98 C ATOM 0 H LEU A 21 -3.850 -0.895 -8.247 1.00 0.35 H new ATOM 0 HA LEU A 21 -5.492 -2.341 -8.605 1.00 0.42 H new ATOM 0 HB2 LEU A 21 -4.981 -0.921 -11.184 1.00 0.50 H new ATOM 0 HB3 LEU A 21 -6.230 -2.149 -11.137 1.00 0.50 H new ATOM 0 HG LEU A 21 -6.936 -0.883 -8.908 1.00 0.64 H new ATOM 0 HD11 LEU A 21 -6.638 1.558 -9.110 1.00 0.81 H new ATOM 0 HD12 LEU A 21 -5.083 0.715 -8.911 1.00 0.81 H new ATOM 0 HD13 LEU A 21 -5.577 1.306 -10.516 1.00 0.81 H new ATOM 0 HD21 LEU A 21 -8.504 0.488 -10.290 1.00 0.98 H new ATOM 0 HD22 LEU A 21 -7.493 0.179 -11.722 1.00 0.98 H new ATOM 0 HD23 LEU A 21 -8.348 -1.166 -10.929 1.00 0.98 H new ATOM 309 N SER A 22 -3.685 -4.368 -9.196 1.00 0.37 N ATOM 310 CA SER A 22 -3.270 -5.707 -9.584 1.00 0.40 C ATOM 311 C SER A 22 -2.489 -6.375 -8.462 1.00 0.39 C ATOM 312 O SER A 22 -1.900 -5.709 -7.617 1.00 0.47 O ATOM 313 CB SER A 22 -2.406 -5.650 -10.847 1.00 0.49 C ATOM 314 OG SER A 22 -2.499 -6.891 -11.520 1.00 1.40 O ATOM 0 H SER A 22 -3.276 -4.033 -8.324 1.00 0.37 H new ATOM 0 HA SER A 22 -4.166 -6.294 -9.787 1.00 0.40 H new ATOM 0 HB2 SER A 22 -2.741 -4.842 -11.497 1.00 0.49 H new ATOM 0 HB3 SER A 22 -1.369 -5.439 -10.586 1.00 0.49 H new ATOM 0 HG SER A 22 -1.951 -6.865 -12.332 1.00 1.40 H new ATOM 320 N ILE A 23 -2.466 -7.707 -8.461 1.00 0.46 N ATOM 321 CA ILE A 23 -1.787 -8.503 -7.463 1.00 0.48 C ATOM 322 C ILE A 23 -0.323 -8.102 -7.295 1.00 0.44 C ATOM 323 O ILE A 23 0.315 -7.588 -8.211 1.00 0.45 O ATOM 324 CB ILE A 23 -1.993 -9.991 -7.760 1.00 0.61 C ATOM 325 CG1 ILE A 23 -1.610 -10.460 -9.169 1.00 0.64 C ATOM 326 CG2 ILE A 23 -3.473 -10.320 -7.583 1.00 0.82 C ATOM 327 CD1 ILE A 23 -0.140 -10.821 -9.247 1.00 2.03 C ATOM 0 H ILE A 23 -2.932 -8.267 -9.174 1.00 0.46 H new ATOM 0 HA ILE A 23 -2.233 -8.303 -6.489 1.00 0.48 H new ATOM 0 HB ILE A 23 -1.326 -10.504 -7.067 1.00 0.61 H new ATOM 0 HG12 ILE A 23 -2.214 -11.324 -9.444 1.00 0.64 H new ATOM 0 HG13 ILE A 23 -1.833 -9.673 -9.890 1.00 0.64 H new ATOM 0 HG21 ILE A 23 -3.638 -11.377 -7.791 1.00 0.82 H new ATOM 0 HG22 ILE A 23 -3.775 -10.100 -6.559 1.00 0.82 H new ATOM 0 HG23 ILE A 23 -4.065 -9.718 -8.273 1.00 0.82 H new ATOM 0 HD11 ILE A 23 0.101 -11.150 -10.258 1.00 2.03 H new ATOM 0 HD12 ILE A 23 0.463 -9.948 -8.996 1.00 2.03 H new ATOM 0 HD13 ILE A 23 0.075 -11.625 -8.543 1.00 2.03 H new ATOM 339 N LEU A 24 0.201 -8.319 -6.087 1.00 0.46 N ATOM 340 CA LEU A 24 1.606 -8.113 -5.819 1.00 0.50 C ATOM 341 C LEU A 24 2.446 -9.128 -6.580 1.00 0.65 C ATOM 342 O LEU A 24 1.966 -10.173 -7.009 1.00 0.74 O ATOM 343 CB LEU A 24 1.880 -8.229 -4.314 1.00 0.55 C ATOM 344 CG LEU A 24 1.650 -6.919 -3.556 1.00 0.38 C ATOM 345 CD1 LEU A 24 1.889 -7.082 -2.053 1.00 0.45 C ATOM 346 CD2 LEU A 24 2.554 -5.787 -4.045 1.00 0.51 C ATOM 0 H LEU A 24 -0.338 -8.639 -5.282 1.00 0.46 H new ATOM 0 HA LEU A 24 1.879 -7.112 -6.153 1.00 0.50 H new ATOM 0 HB2 LEU A 24 1.238 -9.002 -3.893 1.00 0.55 H new ATOM 0 HB3 LEU A 24 2.910 -8.553 -4.163 1.00 0.55 H new ATOM 0 HG LEU A 24 0.609 -6.662 -3.750 1.00 0.38 H new ATOM 0 HD11 LEU A 24 1.715 -6.130 -1.552 1.00 0.45 H new ATOM 0 HD12 LEU A 24 1.205 -7.832 -1.655 1.00 0.45 H new ATOM 0 HD13 LEU A 24 2.917 -7.401 -1.881 1.00 0.45 H new ATOM 0 HD21 LEU A 24 2.347 -4.883 -3.472 1.00 0.51 H new ATOM 0 HD22 LEU A 24 3.598 -6.071 -3.911 1.00 0.51 H new ATOM 0 HD23 LEU A 24 2.362 -5.599 -5.101 1.00 0.51 H new ATOM 410 N ASP A 29 11.473 -4.768 -2.925 1.00 0.42 N ATOM 411 CA ASP A 29 11.035 -4.718 -1.541 1.00 0.40 C ATOM 412 C ASP A 29 9.644 -4.092 -1.470 1.00 0.39 C ATOM 413 O ASP A 29 9.336 -3.091 -2.125 1.00 0.51 O ATOM 414 CB ASP A 29 12.035 -3.944 -0.664 1.00 0.66 C ATOM 415 CG ASP A 29 12.877 -4.887 0.196 1.00 1.11 C ATOM 416 OD1 ASP A 29 13.396 -5.874 -0.369 1.00 2.31 O ATOM 417 OD2 ASP A 29 12.970 -4.620 1.416 1.00 1.67 O ATOM 0 HA ASP A 29 10.988 -5.735 -1.152 1.00 0.40 H new ATOM 0 HB2 ASP A 29 12.690 -3.347 -1.298 1.00 0.66 H new ATOM 0 HB3 ASP A 29 11.494 -3.250 -0.021 1.00 0.66 H new ATOM 422 N VAL A 30 8.783 -4.677 -0.645 1.00 0.45 N ATOM 423 CA VAL A 30 7.471 -4.126 -0.390 1.00 0.42 C ATOM 424 C VAL A 30 7.518 -3.276 0.879 1.00 0.39 C ATOM 425 O VAL A 30 8.538 -3.228 1.563 1.00 0.45 O ATOM 426 CB VAL A 30 6.436 -5.233 -0.287 1.00 0.45 C ATOM 427 CG1 VAL A 30 6.164 -5.841 -1.654 1.00 0.58 C ATOM 428 CG2 VAL A 30 6.850 -6.313 0.700 1.00 0.47 C ATOM 0 H VAL A 30 8.980 -5.541 -0.140 1.00 0.45 H new ATOM 0 HA VAL A 30 7.175 -3.488 -1.222 1.00 0.42 H new ATOM 0 HB VAL A 30 5.518 -4.781 0.089 1.00 0.45 H new ATOM 0 HG11 VAL A 30 5.420 -6.632 -1.559 1.00 0.58 H new ATOM 0 HG12 VAL A 30 5.790 -5.070 -2.327 1.00 0.58 H new ATOM 0 HG13 VAL A 30 7.087 -6.258 -2.057 1.00 0.58 H new ATOM 0 HG21 VAL A 30 6.080 -7.083 0.741 1.00 0.47 H new ATOM 0 HG22 VAL A 30 7.792 -6.758 0.379 1.00 0.47 H new ATOM 0 HG23 VAL A 30 6.976 -5.873 1.689 1.00 0.47 H new ATOM 438 N ARG A 31 6.417 -2.610 1.230 1.00 0.35 N ATOM 439 CA ARG A 31 6.340 -1.894 2.500 1.00 0.43 C ATOM 440 C ARG A 31 4.894 -1.689 2.924 1.00 0.40 C ATOM 441 O ARG A 31 4.024 -1.461 2.087 1.00 0.39 O ATOM 442 CB ARG A 31 7.052 -0.541 2.392 1.00 0.49 C ATOM 443 CG ARG A 31 7.996 -0.234 3.557 1.00 0.67 C ATOM 444 CD ARG A 31 9.226 -1.147 3.518 1.00 1.45 C ATOM 445 NE ARG A 31 10.238 -0.719 4.497 1.00 1.85 N ATOM 446 CZ ARG A 31 11.235 0.150 4.278 1.00 2.35 C ATOM 447 NH1 ARG A 31 11.468 0.638 3.063 1.00 3.50 N ATOM 448 NH2 ARG A 31 12.007 0.544 5.292 1.00 2.62 N ATOM 0 H ARG A 31 5.575 -2.553 0.658 1.00 0.35 H new ATOM 0 HA ARG A 31 6.837 -2.498 3.259 1.00 0.43 H new ATOM 0 HB2 ARG A 31 7.620 -0.515 1.462 1.00 0.49 H new ATOM 0 HB3 ARG A 31 6.302 0.248 2.329 1.00 0.49 H new ATOM 0 HG2 ARG A 31 8.310 0.809 3.511 1.00 0.67 H new ATOM 0 HG3 ARG A 31 7.469 -0.367 4.502 1.00 0.67 H new ATOM 0 HD2 ARG A 31 8.926 -2.174 3.726 1.00 1.45 H new ATOM 0 HD3 ARG A 31 9.658 -1.137 2.517 1.00 1.45 H new ATOM 0 HE ARG A 31 10.175 -1.122 5.432 1.00 1.85 H new ATOM 0 HH11 ARG A 31 10.883 0.352 2.278 1.00 3.50 H new ATOM 0 HH12 ARG A 31 12.231 1.298 2.916 1.00 3.50 H new ATOM 0 HH21 ARG A 31 11.838 0.184 6.231 1.00 2.62 H new ATOM 0 HH22 ARG A 31 12.766 1.205 5.128 1.00 2.62 H new ATOM 462 N ARG A 32 4.631 -1.717 4.229 1.00 0.44 N ATOM 463 CA ARG A 32 3.300 -1.488 4.744 1.00 0.44 C ATOM 464 C ARG A 32 3.146 -0.077 5.264 1.00 0.45 C ATOM 465 O ARG A 32 4.109 0.508 5.759 1.00 0.58 O ATOM 466 CB ARG A 32 2.947 -2.557 5.782 1.00 0.65 C ATOM 467 CG ARG A 32 3.872 -2.612 7.002 1.00 0.74 C ATOM 468 CD ARG A 32 4.465 -4.018 7.138 1.00 1.25 C ATOM 469 NE ARG A 32 5.253 -4.128 8.372 1.00 1.62 N ATOM 470 CZ ARG A 32 5.833 -5.239 8.847 1.00 2.33 C ATOM 471 NH1 ARG A 32 5.799 -6.385 8.176 1.00 3.33 N ATOM 472 NH2 ARG A 32 6.454 -5.194 10.021 1.00 2.68 N ATOM 0 H ARG A 32 5.333 -1.898 4.946 1.00 0.44 H new ATOM 0 HA ARG A 32 2.581 -1.582 3.930 1.00 0.44 H new ATOM 0 HB2 ARG A 32 1.928 -2.383 6.127 1.00 0.65 H new ATOM 0 HB3 ARG A 32 2.957 -3.532 5.294 1.00 0.65 H new ATOM 0 HG2 ARG A 32 4.671 -1.878 6.898 1.00 0.74 H new ATOM 0 HG3 ARG A 32 3.317 -2.352 7.903 1.00 0.74 H new ATOM 0 HD2 ARG A 32 3.664 -4.758 7.144 1.00 1.25 H new ATOM 0 HD3 ARG A 32 5.095 -4.238 6.276 1.00 1.25 H new ATOM 0 HE ARG A 32 5.370 -3.276 8.921 1.00 1.62 H new ATOM 0 HH11 ARG A 32 5.323 -6.435 7.275 1.00 3.33 H new ATOM 0 HH12 ARG A 32 6.249 -7.215 8.561 1.00 3.33 H new ATOM 0 HH21 ARG A 32 6.485 -4.322 10.548 1.00 2.68 H new ATOM 0 HH22 ARG A 32 6.900 -6.032 10.395 1.00 2.68 H new ATOM 486 N LEU A 33 1.939 0.472 5.129 1.00 0.38 N ATOM 487 CA LEU A 33 1.655 1.755 5.744 1.00 0.43 C ATOM 488 C LEU A 33 1.577 1.508 7.245 1.00 0.52 C ATOM 489 O LEU A 33 1.106 0.449 7.660 1.00 0.58 O ATOM 490 CB LEU A 33 0.344 2.403 5.274 1.00 0.47 C ATOM 491 CG LEU A 33 -0.020 2.190 3.810 1.00 0.41 C ATOM 492 CD1 LEU A 33 -0.843 0.915 3.608 1.00 0.85 C ATOM 493 CD2 LEU A 33 -0.797 3.395 3.282 1.00 0.92 C ATOM 0 H LEU A 33 1.164 0.056 4.612 1.00 0.38 H new ATOM 0 HA LEU A 33 2.444 2.451 5.459 1.00 0.43 H new ATOM 0 HB2 LEU A 33 -0.469 2.018 5.889 1.00 0.47 H new ATOM 0 HB3 LEU A 33 0.405 3.475 5.460 1.00 0.47 H new ATOM 0 HG LEU A 33 0.910 2.080 3.253 1.00 0.41 H new ATOM 0 HD11 LEU A 33 -1.082 0.800 2.551 1.00 0.85 H new ATOM 0 HD12 LEU A 33 -0.268 0.053 3.946 1.00 0.85 H new ATOM 0 HD13 LEU A 33 -1.766 0.983 4.183 1.00 0.85 H new ATOM 0 HD21 LEU A 33 -1.052 3.233 2.235 1.00 0.92 H new ATOM 0 HD22 LEU A 33 -1.711 3.522 3.863 1.00 0.92 H new ATOM 0 HD23 LEU A 33 -0.183 4.291 3.371 1.00 0.92 H new ATOM 505 N PRO A 34 1.938 2.488 8.078 1.00 0.62 N ATOM 506 CA PRO A 34 1.853 2.327 9.517 1.00 0.77 C ATOM 507 C PRO A 34 0.419 2.194 10.049 1.00 0.70 C ATOM 508 O PRO A 34 0.257 2.052 11.257 1.00 0.83 O ATOM 509 CB PRO A 34 2.605 3.518 10.112 1.00 0.94 C ATOM 510 CG PRO A 34 2.739 4.546 8.986 1.00 0.84 C ATOM 511 CD PRO A 34 2.563 3.742 7.698 1.00 0.69 C ATOM 0 HA PRO A 34 2.304 1.382 9.819 1.00 0.77 H new ATOM 0 HB2 PRO A 34 2.062 3.937 10.959 1.00 0.94 H new ATOM 0 HB3 PRO A 34 3.585 3.215 10.480 1.00 0.94 H new ATOM 0 HG2 PRO A 34 1.983 5.326 9.071 1.00 0.84 H new ATOM 0 HG3 PRO A 34 3.711 5.039 9.015 1.00 0.84 H new ATOM 0 HD2 PRO A 34 1.943 4.284 6.984 1.00 0.69 H new ATOM 0 HD3 PRO A 34 3.525 3.566 7.216 1.00 0.69 H new ATOM 519 N CYS A 35 -0.614 2.215 9.195 1.00 0.62 N ATOM 520 CA CYS A 35 -1.967 1.918 9.633 1.00 0.67 C ATOM 521 C CYS A 35 -2.065 0.450 10.068 1.00 0.78 C ATOM 522 O CYS A 35 -2.535 0.180 11.166 1.00 1.01 O ATOM 523 CB CYS A 35 -3.013 2.283 8.553 1.00 0.84 C ATOM 524 SG CYS A 35 -3.040 1.244 7.053 1.00 1.44 S ATOM 0 H CYS A 35 -0.530 2.435 8.203 1.00 0.62 H new ATOM 0 HA CYS A 35 -2.198 2.541 10.497 1.00 0.67 H new ATOM 0 HB2 CYS A 35 -4.002 2.246 9.011 1.00 0.84 H new ATOM 0 HB3 CYS A 35 -2.842 3.315 8.249 1.00 0.84 H new ATOM 0 HG CYS A 35 -4.008 1.630 6.275 1.00 1.44 H new ATOM 529 N MET A 36 -1.683 -0.484 9.183 1.00 0.75 N ATOM 530 CA MET A 36 -1.851 -1.919 9.260 1.00 0.83 C ATOM 531 C MET A 36 -1.625 -2.583 7.895 1.00 0.69 C ATOM 532 O MET A 36 -0.950 -3.605 7.797 1.00 0.88 O ATOM 533 CB MET A 36 -3.236 -2.279 9.793 1.00 0.97 C ATOM 534 CG MET A 36 -4.414 -1.614 9.069 1.00 3.22 C ATOM 535 SD MET A 36 -6.047 -1.854 9.817 1.00 3.92 S ATOM 536 CE MET A 36 -6.255 -3.638 9.581 1.00 4.77 C ATOM 0 H MET A 36 -1.207 -0.215 8.322 1.00 0.75 H new ATOM 0 HA MET A 36 -1.099 -2.297 9.953 1.00 0.83 H new ATOM 0 HB2 MET A 36 -3.359 -3.360 9.734 1.00 0.97 H new ATOM 0 HB3 MET A 36 -3.282 -2.010 10.848 1.00 0.97 H new ATOM 0 HG2 MET A 36 -4.219 -0.543 9.007 1.00 3.22 H new ATOM 0 HG3 MET A 36 -4.446 -1.991 8.047 1.00 3.22 H new ATOM 0 HE1 MET A 36 -7.252 -3.935 9.908 1.00 4.77 H new ATOM 0 HE2 MET A 36 -6.132 -3.882 8.526 1.00 4.77 H new ATOM 0 HE3 MET A 36 -5.507 -4.172 10.167 1.00 4.77 H new ATOM 546 N HIS A 37 -2.253 -2.048 6.843 1.00 0.48 N ATOM 547 CA HIS A 37 -2.296 -2.676 5.527 1.00 0.42 C ATOM 548 C HIS A 37 -0.934 -2.581 4.826 1.00 0.33 C ATOM 549 O HIS A 37 -0.177 -1.644 5.075 1.00 0.37 O ATOM 550 CB HIS A 37 -3.402 -2.007 4.690 1.00 0.46 C ATOM 551 CG HIS A 37 -4.797 -2.083 5.298 1.00 0.59 C ATOM 552 ND1 HIS A 37 -5.528 -1.095 5.992 1.00 0.53 N ATOM 553 CD2 HIS A 37 -5.575 -3.203 5.221 1.00 0.84 C ATOM 554 CE1 HIS A 37 -6.693 -1.666 6.326 1.00 0.70 C ATOM 555 NE2 HIS A 37 -6.752 -2.931 5.878 1.00 0.89 N ATOM 0 H HIS A 37 -2.749 -1.158 6.886 1.00 0.48 H new ATOM 0 HA HIS A 37 -2.523 -3.736 5.639 1.00 0.42 H new ATOM 0 HB2 HIS A 37 -3.142 -0.959 4.542 1.00 0.46 H new ATOM 0 HB3 HIS A 37 -3.424 -2.473 3.705 1.00 0.46 H new ATOM 0 HD2 HIS A 37 -5.314 -4.131 4.734 1.00 0.84 H new ATOM 0 HE1 HIS A 37 -7.479 -1.175 6.881 1.00 0.70 H new ATOM 0 HE2 HIS A 37 -7.532 -3.576 6.003 1.00 0.89 H new ATOM 563 N LEU A 38 -0.636 -3.520 3.921 1.00 0.30 N ATOM 564 CA LEU A 38 0.627 -3.562 3.174 1.00 0.31 C ATOM 565 C LEU A 38 0.424 -3.296 1.687 1.00 0.31 C ATOM 566 O LEU A 38 -0.618 -3.643 1.141 1.00 0.33 O ATOM 567 CB LEU A 38 1.347 -4.895 3.391 1.00 0.37 C ATOM 568 CG LEU A 38 2.676 -5.057 2.621 1.00 0.46 C ATOM 569 CD1 LEU A 38 3.740 -5.870 3.352 1.00 0.83 C ATOM 570 CD2 LEU A 38 2.496 -5.723 1.248 1.00 0.92 C ATOM 0 H LEU A 38 -1.272 -4.281 3.684 1.00 0.30 H new ATOM 0 HA LEU A 38 1.255 -2.761 3.564 1.00 0.31 H new ATOM 0 HB2 LEU A 38 1.546 -5.013 4.456 1.00 0.37 H new ATOM 0 HB3 LEU A 38 0.676 -5.704 3.100 1.00 0.37 H new ATOM 0 HG LEU A 38 3.012 -4.025 2.520 1.00 0.46 H new ATOM 0 HD11 LEU A 38 4.638 -5.931 2.737 1.00 0.83 H new ATOM 0 HD12 LEU A 38 3.981 -5.386 4.299 1.00 0.83 H new ATOM 0 HD13 LEU A 38 3.362 -6.874 3.544 1.00 0.83 H new ATOM 0 HD21 LEU A 38 3.465 -5.809 0.756 1.00 0.92 H new ATOM 0 HD22 LEU A 38 2.066 -6.716 1.379 1.00 0.92 H new ATOM 0 HD23 LEU A 38 1.830 -5.117 0.634 1.00 0.92 H new ATOM 582 N PHE A 39 1.455 -2.746 1.031 1.00 0.30 N ATOM 583 CA PHE A 39 1.523 -2.562 -0.417 1.00 0.26 C ATOM 584 C PHE A 39 2.963 -2.731 -0.908 1.00 0.22 C ATOM 585 O PHE A 39 3.840 -3.095 -0.136 1.00 0.28 O ATOM 586 CB PHE A 39 0.960 -1.179 -0.764 1.00 0.27 C ATOM 587 CG PHE A 39 -0.545 -1.173 -0.669 1.00 0.27 C ATOM 588 CD1 PHE A 39 -1.279 -2.004 -1.528 1.00 2.04 C ATOM 589 CD2 PHE A 39 -1.202 -0.451 0.339 1.00 2.06 C ATOM 590 CE1 PHE A 39 -2.671 -2.110 -1.399 1.00 2.02 C ATOM 591 CE2 PHE A 39 -2.595 -0.558 0.475 1.00 2.09 C ATOM 592 CZ PHE A 39 -3.329 -1.357 -0.420 1.00 0.29 C ATOM 0 H PHE A 39 2.288 -2.408 1.512 1.00 0.30 H new ATOM 0 HA PHE A 39 0.924 -3.319 -0.922 1.00 0.26 H new ATOM 0 HB2 PHE A 39 1.374 -0.432 -0.086 1.00 0.27 H new ATOM 0 HB3 PHE A 39 1.266 -0.899 -1.772 1.00 0.27 H new ATOM 0 HD1 PHE A 39 -0.768 -2.567 -2.295 1.00 2.04 H new ATOM 0 HD2 PHE A 39 -0.639 0.184 1.007 1.00 2.06 H new ATOM 0 HE1 PHE A 39 -3.230 -2.767 -2.049 1.00 2.02 H new ATOM 0 HE2 PHE A 39 -3.103 -0.027 1.267 1.00 2.09 H new ATOM 0 HZ PHE A 39 -4.406 -1.390 -0.351 1.00 0.29 H new ATOM 602 N HIS A 40 3.248 -2.479 -2.190 1.00 0.21 N ATOM 603 CA HIS A 40 4.635 -2.297 -2.607 1.00 0.29 C ATOM 604 C HIS A 40 5.207 -1.075 -1.905 1.00 0.28 C ATOM 605 O HIS A 40 4.483 -0.109 -1.685 1.00 0.23 O ATOM 606 CB HIS A 40 4.773 -2.045 -4.109 1.00 0.47 C ATOM 607 CG HIS A 40 4.490 -3.171 -5.061 1.00 0.40 C ATOM 608 ND1 HIS A 40 3.431 -3.193 -5.974 1.00 0.42 N ATOM 609 CD2 HIS A 40 5.402 -4.134 -5.393 1.00 0.48 C ATOM 610 CE1 HIS A 40 3.743 -4.159 -6.856 1.00 0.53 C ATOM 611 NE2 HIS A 40 4.903 -4.755 -6.517 1.00 0.58 N ATOM 0 H HIS A 40 2.556 -2.399 -2.935 1.00 0.21 H new ATOM 0 HA HIS A 40 5.162 -3.216 -2.351 1.00 0.29 H new ATOM 0 HB2 HIS A 40 4.109 -1.220 -4.367 1.00 0.47 H new ATOM 0 HB3 HIS A 40 5.792 -1.705 -4.294 1.00 0.47 H new ATOM 0 HD2 HIS A 40 6.324 -4.361 -4.879 1.00 0.48 H new ATOM 0 HE1 HIS A 40 3.146 -4.421 -7.717 1.00 0.53 H new ATOM 0 HE2 HIS A 40 5.338 -5.535 -7.010 1.00 0.58 H new ATOM 619 N GLN A 41 6.518 -1.052 -1.661 1.00 0.38 N ATOM 620 CA GLN A 41 7.159 0.146 -1.153 1.00 0.41 C ATOM 621 C GLN A 41 6.986 1.279 -2.150 1.00 0.37 C ATOM 622 O GLN A 41 6.492 2.349 -1.814 1.00 0.33 O ATOM 623 CB GLN A 41 8.658 -0.090 -0.912 1.00 0.52 C ATOM 624 CG GLN A 41 9.287 1.115 -0.193 1.00 0.78 C ATOM 625 CD GLN A 41 10.778 1.220 -0.471 1.00 1.29 C ATOM 626 OE1 GLN A 41 11.589 0.896 0.388 1.00 2.72 O ATOM 627 NE2 GLN A 41 11.154 1.684 -1.655 1.00 1.82 N ATOM 0 H GLN A 41 7.145 -1.843 -1.807 1.00 0.38 H new ATOM 0 HA GLN A 41 6.690 0.407 -0.204 1.00 0.41 H new ATOM 0 HB2 GLN A 41 8.798 -0.991 -0.314 1.00 0.52 H new ATOM 0 HB3 GLN A 41 9.163 -0.257 -1.863 1.00 0.52 H new ATOM 0 HG2 GLN A 41 8.791 2.031 -0.516 1.00 0.78 H new ATOM 0 HG3 GLN A 41 9.122 1.025 0.881 1.00 0.78 H new ATOM 0 HE21 GLN A 41 10.452 1.944 -2.347 1.00 1.82 H new ATOM 0 HE22 GLN A 41 12.146 1.780 -1.874 1.00 1.82 H new ATOM 636 N VAL A 42 7.399 1.043 -3.391 1.00 0.40 N ATOM 637 CA VAL A 42 7.363 2.097 -4.402 1.00 0.41 C ATOM 638 C VAL A 42 5.935 2.595 -4.626 1.00 0.34 C ATOM 639 O VAL A 42 5.725 3.730 -5.049 1.00 0.36 O ATOM 640 CB VAL A 42 8.051 1.603 -5.685 1.00 0.51 C ATOM 641 CG1 VAL A 42 7.097 1.135 -6.788 1.00 0.54 C ATOM 642 CG2 VAL A 42 8.984 2.688 -6.232 1.00 0.63 C ATOM 0 H VAL A 42 7.758 0.146 -3.719 1.00 0.40 H new ATOM 0 HA VAL A 42 7.922 2.965 -4.052 1.00 0.41 H new ATOM 0 HB VAL A 42 8.615 0.718 -5.389 1.00 0.51 H new ATOM 0 HG11 VAL A 42 7.674 0.805 -7.652 1.00 0.54 H new ATOM 0 HG12 VAL A 42 6.492 0.307 -6.419 1.00 0.54 H new ATOM 0 HG13 VAL A 42 6.446 1.959 -7.079 1.00 0.54 H new ATOM 0 HG21 VAL A 42 9.467 2.329 -7.141 1.00 0.63 H new ATOM 0 HG22 VAL A 42 8.406 3.584 -6.458 1.00 0.63 H new ATOM 0 HG23 VAL A 42 9.744 2.924 -5.487 1.00 0.63 H new ATOM 652 N CYS A 43 4.950 1.748 -4.318 1.00 0.31 N ATOM 653 CA CYS A 43 3.567 2.178 -4.401 1.00 0.29 C ATOM 654 C CYS A 43 3.215 3.030 -3.196 1.00 0.26 C ATOM 655 O CYS A 43 2.481 3.993 -3.350 1.00 0.27 O ATOM 656 CB CYS A 43 2.635 0.984 -4.357 1.00 0.28 C ATOM 657 SG CYS A 43 2.595 0.170 -5.986 1.00 0.30 S ATOM 0 H CYS A 43 5.086 0.783 -4.016 1.00 0.31 H new ATOM 0 HA CYS A 43 3.454 2.732 -5.333 1.00 0.29 H new ATOM 0 HB2 CYS A 43 2.969 0.279 -3.596 1.00 0.28 H new ATOM 0 HB3 CYS A 43 1.632 1.305 -4.076 1.00 0.28 H new ATOM 0 HG CYS A 43 2.759 -1.111 -5.835 1.00 0.30 H new ATOM 662 N VAL A 44 3.652 2.666 -1.988 1.00 0.26 N ATOM 663 CA VAL A 44 3.287 3.382 -0.779 1.00 0.25 C ATOM 664 C VAL A 44 3.695 4.846 -0.913 1.00 0.28 C ATOM 665 O VAL A 44 3.049 5.722 -0.349 1.00 0.28 O ATOM 666 CB VAL A 44 3.920 2.671 0.433 1.00 0.28 C ATOM 667 CG1 VAL A 44 5.170 3.346 0.994 1.00 0.34 C ATOM 668 CG2 VAL A 44 2.882 2.525 1.540 1.00 0.28 C ATOM 0 H VAL A 44 4.267 1.868 -1.828 1.00 0.26 H new ATOM 0 HA VAL A 44 2.208 3.376 -0.623 1.00 0.25 H new ATOM 0 HB VAL A 44 4.249 1.700 0.064 1.00 0.28 H new ATOM 0 HG11 VAL A 44 5.543 2.773 1.843 1.00 0.34 H new ATOM 0 HG12 VAL A 44 5.938 3.390 0.221 1.00 0.34 H new ATOM 0 HG13 VAL A 44 4.923 4.357 1.318 1.00 0.34 H new ATOM 0 HG21 VAL A 44 3.331 2.022 2.396 1.00 0.28 H new ATOM 0 HG22 VAL A 44 2.531 3.512 1.842 1.00 0.28 H new ATOM 0 HG23 VAL A 44 2.040 1.937 1.174 1.00 0.28 H new ATOM 678 N ASP A 45 4.759 5.081 -1.681 1.00 0.31 N ATOM 679 CA ASP A 45 5.289 6.406 -1.978 1.00 0.34 C ATOM 680 C ASP A 45 4.331 7.180 -2.879 1.00 0.35 C ATOM 681 O ASP A 45 3.637 8.077 -2.405 1.00 0.36 O ATOM 682 CB ASP A 45 6.673 6.284 -2.623 1.00 0.40 C ATOM 683 CG ASP A 45 7.112 7.628 -3.201 1.00 0.52 C ATOM 684 OD1 ASP A 45 7.236 8.575 -2.397 1.00 1.69 O ATOM 685 OD2 ASP A 45 7.257 7.690 -4.442 1.00 1.57 O ATOM 0 H ASP A 45 5.289 4.331 -2.125 1.00 0.31 H new ATOM 0 HA ASP A 45 5.390 6.962 -1.046 1.00 0.34 H new ATOM 0 HB2 ASP A 45 7.398 5.945 -1.883 1.00 0.40 H new ATOM 0 HB3 ASP A 45 6.648 5.532 -3.412 1.00 0.40 H new ATOM 690 N GLN A 46 4.242 6.839 -4.170 1.00 0.36 N ATOM 691 CA GLN A 46 3.377 7.583 -5.087 1.00 0.41 C ATOM 692 C GLN A 46 1.921 7.600 -4.602 1.00 0.37 C ATOM 693 O GLN A 46 1.145 8.504 -4.918 1.00 0.44 O ATOM 694 CB GLN A 46 3.473 7.022 -6.511 1.00 0.48 C ATOM 695 CG GLN A 46 4.875 7.223 -7.103 1.00 1.29 C ATOM 696 CD GLN A 46 4.830 7.189 -8.628 1.00 1.52 C ATOM 697 OE1 GLN A 46 4.471 8.168 -9.270 1.00 2.15 O ATOM 698 NE2 GLN A 46 5.173 6.066 -9.247 1.00 2.41 N ATOM 0 H GLN A 46 4.751 6.065 -4.597 1.00 0.36 H new ATOM 0 HA GLN A 46 3.730 8.614 -5.104 1.00 0.41 H new ATOM 0 HB2 GLN A 46 3.230 5.959 -6.501 1.00 0.48 H new ATOM 0 HB3 GLN A 46 2.735 7.512 -7.146 1.00 0.48 H new ATOM 0 HG2 GLN A 46 5.283 8.177 -6.768 1.00 1.29 H new ATOM 0 HG3 GLN A 46 5.544 6.444 -6.737 1.00 1.29 H new ATOM 0 HE21 GLN A 46 5.471 5.255 -8.705 1.00 2.41 H new ATOM 0 HE22 GLN A 46 5.139 6.014 -10.265 1.00 2.41 H new ATOM 707 N TRP A 47 1.534 6.609 -3.804 1.00 0.31 N ATOM 708 CA TRP A 47 0.249 6.607 -3.150 1.00 0.30 C ATOM 709 C TRP A 47 0.140 7.758 -2.169 1.00 0.33 C ATOM 710 O TRP A 47 -0.750 8.584 -2.309 1.00 0.37 O ATOM 711 CB TRP A 47 -0.014 5.283 -2.450 1.00 0.29 C ATOM 712 CG TRP A 47 -1.412 5.200 -1.948 1.00 0.27 C ATOM 713 CD1 TRP A 47 -1.793 4.969 -0.674 1.00 0.29 C ATOM 714 CD2 TRP A 47 -2.634 5.415 -2.714 1.00 0.28 C ATOM 715 NE1 TRP A 47 -3.171 4.989 -0.608 1.00 0.30 N ATOM 716 CE2 TRP A 47 -3.732 5.215 -1.841 1.00 0.28 C ATOM 717 CE3 TRP A 47 -2.935 5.738 -4.055 1.00 0.33 C ATOM 718 CZ2 TRP A 47 -5.054 5.288 -2.276 1.00 0.31 C ATOM 719 CZ3 TRP A 47 -4.264 5.881 -4.490 1.00 0.38 C ATOM 720 CH2 TRP A 47 -5.330 5.631 -3.610 1.00 0.37 C ATOM 0 H TRP A 47 2.108 5.791 -3.599 1.00 0.31 H new ATOM 0 HA TRP A 47 -0.512 6.737 -3.920 1.00 0.30 H new ATOM 0 HB2 TRP A 47 0.175 4.461 -3.141 1.00 0.29 H new ATOM 0 HB3 TRP A 47 0.680 5.166 -1.618 1.00 0.29 H new ATOM 0 HD1 TRP A 47 -1.127 4.796 0.159 1.00 0.29 H new ATOM 0 HE1 TRP A 47 -3.706 4.853 0.250 1.00 0.30 H new ATOM 0 HE3 TRP A 47 -2.129 5.878 -4.760 1.00 0.33 H new ATOM 0 HZ2 TRP A 47 -5.863 5.082 -1.591 1.00 0.31 H new ATOM 0 HZ3 TRP A 47 -4.467 6.185 -5.506 1.00 0.38 H new ATOM 0 HH2 TRP A 47 -6.351 5.702 -3.955 1.00 0.37 H new ATOM 731 N LEU A 48 1.048 7.833 -1.200 1.00 0.33 N ATOM 732 CA LEU A 48 1.120 8.920 -0.242 1.00 0.37 C ATOM 733 C LEU A 48 1.093 10.284 -0.934 1.00 0.42 C ATOM 734 O LEU A 48 0.460 11.210 -0.431 1.00 0.54 O ATOM 735 CB LEU A 48 2.377 8.732 0.622 1.00 0.35 C ATOM 736 CG LEU A 48 2.060 8.096 1.983 1.00 0.38 C ATOM 737 CD1 LEU A 48 3.367 7.871 2.743 1.00 0.42 C ATOM 738 CD2 LEU A 48 1.151 8.982 2.844 1.00 0.53 C ATOM 0 H LEU A 48 1.767 7.123 -1.060 1.00 0.33 H new ATOM 0 HA LEU A 48 0.241 8.897 0.403 1.00 0.37 H new ATOM 0 HB2 LEU A 48 3.091 8.105 0.088 1.00 0.35 H new ATOM 0 HB3 LEU A 48 2.856 9.699 0.778 1.00 0.35 H new ATOM 0 HG LEU A 48 1.539 7.158 1.792 1.00 0.38 H new ATOM 0 HD11 LEU A 48 3.152 7.419 3.711 1.00 0.42 H new ATOM 0 HD12 LEU A 48 4.012 7.207 2.168 1.00 0.42 H new ATOM 0 HD13 LEU A 48 3.870 8.826 2.892 1.00 0.42 H new ATOM 0 HD21 LEU A 48 0.957 8.488 3.796 1.00 0.53 H new ATOM 0 HD22 LEU A 48 1.641 9.938 3.025 1.00 0.53 H new ATOM 0 HD23 LEU A 48 0.208 9.150 2.323 1.00 0.53 H new ATOM 750 N ILE A 49 1.770 10.415 -2.078 1.00 0.39 N ATOM 751 CA ILE A 49 1.762 11.618 -2.893 1.00 0.41 C ATOM 752 C ILE A 49 0.342 11.934 -3.389 1.00 0.41 C ATOM 753 O ILE A 49 -0.041 13.100 -3.434 1.00 0.56 O ATOM 754 CB ILE A 49 2.766 11.454 -4.046 1.00 0.49 C ATOM 755 CG1 ILE A 49 4.200 11.231 -3.548 1.00 0.65 C ATOM 756 CG2 ILE A 49 2.704 12.623 -5.031 1.00 0.53 C ATOM 757 CD1 ILE A 49 4.823 12.484 -2.954 1.00 0.73 C ATOM 0 H ILE A 49 2.348 9.669 -2.465 1.00 0.39 H new ATOM 0 HA ILE A 49 2.073 12.473 -2.293 1.00 0.41 H new ATOM 0 HB ILE A 49 2.466 10.553 -4.581 1.00 0.49 H new ATOM 0 HG12 ILE A 49 4.199 10.441 -2.797 1.00 0.65 H new ATOM 0 HG13 ILE A 49 4.817 10.883 -4.377 1.00 0.65 H new ATOM 0 HG21 ILE A 49 3.430 12.465 -5.829 1.00 0.53 H new ATOM 0 HG22 ILE A 49 1.703 12.686 -5.458 1.00 0.53 H new ATOM 0 HG23 ILE A 49 2.935 13.551 -4.509 1.00 0.53 H new ATOM 0 HD11 ILE A 49 5.837 12.263 -2.620 1.00 0.73 H new ATOM 0 HD12 ILE A 49 4.853 13.269 -3.710 1.00 0.73 H new ATOM 0 HD13 ILE A 49 4.226 12.820 -2.106 1.00 0.73 H new ATOM 769 N THR A 50 -0.430 10.924 -3.803 1.00 0.43 N ATOM 770 CA THR A 50 -1.776 11.121 -4.328 1.00 0.60 C ATOM 771 C THR A 50 -2.810 11.150 -3.193 1.00 0.49 C ATOM 772 O THR A 50 -3.339 12.209 -2.862 1.00 0.60 O ATOM 773 CB THR A 50 -2.091 10.056 -5.392 1.00 0.79 C ATOM 774 OG1 THR A 50 -1.852 8.752 -4.915 1.00 1.96 O ATOM 775 CG2 THR A 50 -1.241 10.252 -6.648 1.00 1.87 C ATOM 0 H THR A 50 -0.135 9.948 -3.782 1.00 0.43 H new ATOM 0 HA THR A 50 -1.830 12.093 -4.818 1.00 0.60 H new ATOM 0 HB THR A 50 -3.148 10.175 -5.629 1.00 0.79 H new ATOM 0 HG1 THR A 50 -0.893 8.558 -4.961 1.00 1.96 H new ATOM 0 HG21 THR A 50 -1.489 9.482 -7.379 1.00 1.87 H new ATOM 0 HG22 THR A 50 -1.442 11.235 -7.074 1.00 1.87 H new ATOM 0 HG23 THR A 50 -0.185 10.178 -6.388 1.00 1.87 H new ATOM 783 N ASN A 51 -3.144 10.002 -2.598 1.00 0.41 N ATOM 784 CA ASN A 51 -4.029 9.929 -1.445 1.00 0.39 C ATOM 785 C ASN A 51 -3.168 9.848 -0.189 1.00 0.45 C ATOM 786 O ASN A 51 -2.554 8.813 0.059 1.00 1.00 O ATOM 787 CB ASN A 51 -4.882 8.653 -1.512 1.00 0.74 C ATOM 788 CG ASN A 51 -6.114 8.768 -2.395 1.00 1.99 C ATOM 789 OD1 ASN A 51 -7.250 8.764 -1.911 1.00 3.00 O ATOM 790 ND2 ASN A 51 -5.904 8.861 -3.702 1.00 3.09 N ATOM 0 H ASN A 51 -2.802 9.093 -2.910 1.00 0.41 H new ATOM 0 HA ASN A 51 -4.678 10.805 -1.432 1.00 0.39 H new ATOM 0 HB2 ASN A 51 -4.262 7.835 -1.879 1.00 0.74 H new ATOM 0 HB3 ASN A 51 -5.197 8.387 -0.503 1.00 0.74 H new ATOM 0 HD21 ASN A 51 -6.695 8.932 -4.342 1.00 3.09 H new ATOM 0 HD22 ASN A 51 -4.951 8.861 -4.067 1.00 3.09 H new ATOM 797 N LYS A 52 -3.201 10.852 0.693 1.00 0.50 N ATOM 798 CA LYS A 52 -2.484 10.731 1.966 1.00 0.66 C ATOM 799 C LYS A 52 -3.234 9.846 2.980 1.00 0.63 C ATOM 800 O LYS A 52 -3.097 10.042 4.187 1.00 0.67 O ATOM 801 CB LYS A 52 -2.191 12.119 2.566 1.00 0.90 C ATOM 802 CG LYS A 52 -0.889 12.027 3.380 1.00 2.10 C ATOM 803 CD LYS A 52 -0.807 12.992 4.565 1.00 2.93 C ATOM 804 CE LYS A 52 -0.751 14.455 4.122 1.00 3.05 C ATOM 805 NZ LYS A 52 -0.265 15.327 5.215 1.00 4.49 N ATOM 0 H LYS A 52 -3.700 11.731 0.557 1.00 0.50 H new ATOM 0 HA LYS A 52 -1.537 10.237 1.750 1.00 0.66 H new ATOM 0 HB2 LYS A 52 -2.092 12.862 1.775 1.00 0.90 H new ATOM 0 HB3 LYS A 52 -3.015 12.439 3.203 1.00 0.90 H new ATOM 0 HG2 LYS A 52 -0.779 11.008 3.750 1.00 2.10 H new ATOM 0 HG3 LYS A 52 -0.046 12.217 2.715 1.00 2.10 H new ATOM 0 HD2 LYS A 52 -1.672 12.844 5.211 1.00 2.93 H new ATOM 0 HD3 LYS A 52 0.078 12.761 5.158 1.00 2.93 H new ATOM 0 HE2 LYS A 52 -0.094 14.551 3.257 1.00 3.05 H new ATOM 0 HE3 LYS A 52 -1.742 14.781 3.807 1.00 3.05 H new ATOM 0 HZ1 LYS A 52 -0.237 16.313 4.886 1.00 4.49 H new ATOM 0 HZ2 LYS A 52 -0.906 15.252 6.030 1.00 4.49 H new ATOM 0 HZ3 LYS A 52 0.691 15.029 5.498 1.00 4.49 H new ATOM 819 N LYS A 53 -4.047 8.885 2.531 1.00 0.58 N ATOM 820 CA LYS A 53 -4.905 8.075 3.379 1.00 0.55 C ATOM 821 C LYS A 53 -4.777 6.633 2.964 1.00 0.52 C ATOM 822 O LYS A 53 -4.242 6.306 1.902 1.00 0.62 O ATOM 823 CB LYS A 53 -6.370 8.508 3.269 1.00 0.56 C ATOM 824 CG LYS A 53 -6.538 9.926 3.813 1.00 0.64 C ATOM 825 CD LYS A 53 -6.978 10.954 2.772 1.00 1.62 C ATOM 826 CE LYS A 53 -8.497 11.091 2.860 1.00 1.56 C ATOM 827 NZ LYS A 53 -8.890 11.832 4.084 1.00 2.05 N ATOM 0 H LYS A 53 -4.123 8.649 1.542 1.00 0.58 H new ATOM 0 HA LYS A 53 -4.592 8.206 4.415 1.00 0.55 H new ATOM 0 HB2 LYS A 53 -6.692 8.468 2.229 1.00 0.56 H new ATOM 0 HB3 LYS A 53 -7.004 7.818 3.826 1.00 0.56 H new ATOM 0 HG2 LYS A 53 -7.270 9.908 4.620 1.00 0.64 H new ATOM 0 HG3 LYS A 53 -5.592 10.249 4.248 1.00 0.64 H new ATOM 0 HD2 LYS A 53 -6.497 11.914 2.957 1.00 1.62 H new ATOM 0 HD3 LYS A 53 -6.681 10.636 1.773 1.00 1.62 H new ATOM 0 HE2 LYS A 53 -8.871 11.612 1.979 1.00 1.56 H new ATOM 0 HE3 LYS A 53 -8.956 10.102 2.865 1.00 1.56 H new ATOM 0 HZ1 LYS A 53 -9.903 11.684 4.269 1.00 2.05 H new ATOM 0 HZ2 LYS A 53 -8.336 11.485 4.893 1.00 2.05 H new ATOM 0 HZ3 LYS A 53 -8.708 12.847 3.949 1.00 2.05 H new ATOM 841 N CYS A 54 -5.302 5.767 3.816 1.00 0.40 N ATOM 842 CA CYS A 54 -5.249 4.356 3.524 1.00 0.32 C ATOM 843 C CYS A 54 -6.215 4.111 2.362 1.00 0.35 C ATOM 844 O CYS A 54 -7.304 4.677 2.368 1.00 0.49 O ATOM 845 CB CYS A 54 -5.706 3.650 4.789 1.00 0.40 C ATOM 846 SG CYS A 54 -5.551 1.858 4.598 1.00 0.64 S ATOM 0 H CYS A 54 -5.758 6.014 4.694 1.00 0.40 H new ATOM 0 HA CYS A 54 -4.260 3.995 3.242 1.00 0.32 H new ATOM 0 HB2 CYS A 54 -5.109 3.985 5.637 1.00 0.40 H new ATOM 0 HB3 CYS A 54 -6.742 3.911 5.006 1.00 0.40 H new ATOM 0 HG CYS A 54 -5.826 1.276 5.727 1.00 0.64 H new ATOM 851 N PRO A 55 -5.875 3.284 1.369 1.00 0.30 N ATOM 852 CA PRO A 55 -6.788 2.980 0.285 1.00 0.36 C ATOM 853 C PRO A 55 -7.928 2.085 0.773 1.00 0.46 C ATOM 854 O PRO A 55 -9.032 2.164 0.247 1.00 0.65 O ATOM 855 CB PRO A 55 -5.923 2.275 -0.756 1.00 0.34 C ATOM 856 CG PRO A 55 -4.887 1.553 0.081 1.00 0.56 C ATOM 857 CD PRO A 55 -4.652 2.513 1.242 1.00 0.32 C ATOM 0 HA PRO A 55 -7.267 3.870 -0.124 1.00 0.36 H new ATOM 0 HB2 PRO A 55 -6.507 1.581 -1.360 1.00 0.34 H new ATOM 0 HB3 PRO A 55 -5.462 2.985 -1.443 1.00 0.34 H new ATOM 0 HG2 PRO A 55 -5.250 0.585 0.425 1.00 0.56 H new ATOM 0 HG3 PRO A 55 -3.972 1.368 -0.481 1.00 0.56 H new ATOM 0 HD2 PRO A 55 -4.435 1.969 2.161 1.00 0.32 H new ATOM 0 HD3 PRO A 55 -3.799 3.162 1.046 1.00 0.32 H new ATOM 865 N ILE A 56 -7.661 1.213 1.754 1.00 0.44 N ATOM 866 CA ILE A 56 -8.644 0.259 2.252 1.00 0.53 C ATOM 867 C ILE A 56 -9.450 0.918 3.361 1.00 0.55 C ATOM 868 O ILE A 56 -10.637 1.176 3.201 1.00 0.65 O ATOM 869 CB ILE A 56 -7.952 -1.032 2.709 1.00 0.57 C ATOM 870 CG1 ILE A 56 -7.411 -1.759 1.467 1.00 0.71 C ATOM 871 CG2 ILE A 56 -8.923 -1.969 3.442 1.00 0.60 C ATOM 872 CD1 ILE A 56 -6.011 -2.289 1.743 1.00 0.84 C ATOM 0 H ILE A 56 -6.756 1.154 2.221 1.00 0.44 H new ATOM 0 HA ILE A 56 -9.334 -0.026 1.458 1.00 0.53 H new ATOM 0 HB ILE A 56 -7.150 -0.767 3.398 1.00 0.57 H new ATOM 0 HG12 ILE A 56 -8.074 -2.582 1.199 1.00 0.71 H new ATOM 0 HG13 ILE A 56 -7.390 -1.077 0.617 1.00 0.71 H new ATOM 0 HG21 ILE A 56 -8.395 -2.872 3.750 1.00 0.60 H new ATOM 0 HG22 ILE A 56 -9.321 -1.464 4.322 1.00 0.60 H new ATOM 0 HG23 ILE A 56 -9.743 -2.237 2.775 1.00 0.60 H new ATOM 0 HD11 ILE A 56 -5.635 -2.803 0.858 1.00 0.84 H new ATOM 0 HD12 ILE A 56 -5.349 -1.458 1.989 1.00 0.84 H new ATOM 0 HD13 ILE A 56 -6.044 -2.986 2.580 1.00 0.84 H new ATOM 884 N CYS A 57 -8.806 1.182 4.502 1.00 0.51 N ATOM 885 CA CYS A 57 -9.501 1.720 5.656 1.00 0.56 C ATOM 886 C CYS A 57 -9.938 3.178 5.404 1.00 0.50 C ATOM 887 O CYS A 57 -10.808 3.675 6.110 1.00 0.55 O ATOM 888 CB CYS A 57 -8.650 1.504 6.927 1.00 0.62 C ATOM 889 SG CYS A 57 -6.907 2.036 6.830 1.00 0.65 S ATOM 0 H CYS A 57 -7.807 1.030 4.643 1.00 0.51 H new ATOM 0 HA CYS A 57 -10.432 1.179 5.826 1.00 0.56 H new ATOM 0 HB2 CYS A 57 -9.125 2.035 7.752 1.00 0.62 H new ATOM 0 HB3 CYS A 57 -8.671 0.443 7.177 1.00 0.62 H new ATOM 0 HG CYS A 57 -6.519 2.027 5.589 1.00 0.65 H new ATOM 894 N ARG A 58 -9.405 3.852 4.372 1.00 0.46 N ATOM 895 CA ARG A 58 -9.883 5.154 3.898 1.00 0.49 C ATOM 896 C ARG A 58 -9.703 6.255 4.939 1.00 0.50 C ATOM 897 O ARG A 58 -10.421 7.251 4.901 1.00 0.62 O ATOM 898 CB ARG A 58 -11.332 5.022 3.381 1.00 0.61 C ATOM 899 CG ARG A 58 -11.592 5.798 2.079 1.00 0.79 C ATOM 900 CD ARG A 58 -11.396 7.311 2.217 1.00 1.66 C ATOM 901 NE ARG A 58 -11.793 8.032 0.996 1.00 2.22 N ATOM 902 CZ ARG A 58 -11.008 8.350 -0.046 1.00 2.85 C ATOM 903 NH1 ARG A 58 -9.734 7.948 -0.099 1.00 3.67 N ATOM 904 NH2 ARG A 58 -11.510 9.085 -1.039 1.00 3.34 N ATOM 0 H ARG A 58 -8.614 3.497 3.835 1.00 0.46 H new ATOM 0 HA ARG A 58 -9.264 5.470 3.058 1.00 0.49 H new ATOM 0 HB2 ARG A 58 -11.556 3.968 3.217 1.00 0.61 H new ATOM 0 HB3 ARG A 58 -12.018 5.378 4.150 1.00 0.61 H new ATOM 0 HG2 ARG A 58 -10.925 5.423 1.303 1.00 0.79 H new ATOM 0 HG3 ARG A 58 -12.611 5.601 1.746 1.00 0.79 H new ATOM 0 HD2 ARG A 58 -11.981 7.677 3.061 1.00 1.66 H new ATOM 0 HD3 ARG A 58 -10.350 7.522 2.439 1.00 1.66 H new ATOM 0 HE ARG A 58 -12.769 8.321 0.935 1.00 2.22 H new ATOM 0 HH11 ARG A 58 -9.343 7.390 0.660 1.00 3.67 H new ATOM 0 HH12 ARG A 58 -9.153 8.199 -0.899 1.00 3.67 H new ATOM 0 HH21 ARG A 58 -12.480 9.399 -1.001 1.00 3.34 H new ATOM 0 HH22 ARG A 58 -10.924 9.333 -1.836 1.00 3.34 H new ATOM 918 N VAL A 59 -8.688 6.147 5.798 1.00 0.44 N ATOM 919 CA VAL A 59 -8.394 7.187 6.770 1.00 0.48 C ATOM 920 C VAL A 59 -6.953 7.610 6.667 1.00 0.44 C ATOM 921 O VAL A 59 -6.081 6.823 6.315 1.00 0.37 O ATOM 922 CB VAL A 59 -8.691 6.742 8.199 1.00 0.51 C ATOM 923 CG1 VAL A 59 -9.973 5.932 8.237 1.00 0.56 C ATOM 924 CG2 VAL A 59 -7.571 5.934 8.852 1.00 0.46 C ATOM 0 H VAL A 59 -8.058 5.346 5.836 1.00 0.44 H new ATOM 0 HA VAL A 59 -9.045 8.030 6.538 1.00 0.48 H new ATOM 0 HB VAL A 59 -8.790 7.661 8.776 1.00 0.51 H new ATOM 0 HG11 VAL A 59 -10.176 5.619 9.261 1.00 0.56 H new ATOM 0 HG12 VAL A 59 -10.800 6.542 7.874 1.00 0.56 H new ATOM 0 HG13 VAL A 59 -9.866 5.052 7.603 1.00 0.56 H new ATOM 0 HG21 VAL A 59 -7.864 5.658 9.865 1.00 0.46 H new ATOM 0 HG22 VAL A 59 -7.386 5.031 8.269 1.00 0.46 H new ATOM 0 HG23 VAL A 59 -6.662 6.535 8.888 1.00 0.46 H new ATOM 934 N ASP A 60 -6.691 8.855 7.011 1.00 0.50 N ATOM 935 CA ASP A 60 -5.362 9.383 7.051 1.00 0.45 C ATOM 936 C ASP A 60 -4.660 8.636 8.165 1.00 0.36 C ATOM 937 O ASP A 60 -5.145 8.611 9.291 1.00 0.45 O ATOM 938 CB ASP A 60 -5.381 10.898 7.319 1.00 0.53 C ATOM 939 CG ASP A 60 -6.397 11.671 6.457 1.00 0.70 C ATOM 940 OD1 ASP A 60 -7.617 11.408 6.589 1.00 1.39 O ATOM 941 OD2 ASP A 60 -5.976 12.458 5.581 1.00 1.96 O ATOM 0 H ASP A 60 -7.411 9.529 7.272 1.00 0.50 H new ATOM 0 HA ASP A 60 -4.847 9.251 6.100 1.00 0.45 H new ATOM 0 HB2 ASP A 60 -5.608 11.068 8.371 1.00 0.53 H new ATOM 0 HB3 ASP A 60 -4.385 11.302 7.139 1.00 0.53 H new ATOM 946 N ILE A 61 -3.541 7.993 7.841 1.00 0.32 N ATOM 947 CA ILE A 61 -2.806 7.141 8.754 1.00 0.40 C ATOM 948 C ILE A 61 -2.511 7.832 10.092 1.00 0.47 C ATOM 949 O ILE A 61 -2.383 7.165 11.112 1.00 0.58 O ATOM 950 CB ILE A 61 -1.540 6.638 8.058 1.00 0.49 C ATOM 951 CG1 ILE A 61 -1.892 6.001 6.701 1.00 0.53 C ATOM 952 CG2 ILE A 61 -0.866 5.609 8.956 1.00 0.65 C ATOM 953 CD1 ILE A 61 -1.503 6.930 5.552 1.00 0.61 C ATOM 0 H ILE A 61 -3.116 8.055 6.916 1.00 0.32 H new ATOM 0 HA ILE A 61 -3.426 6.283 9.012 1.00 0.40 H new ATOM 0 HB ILE A 61 -0.865 7.475 7.878 1.00 0.49 H new ATOM 0 HG12 ILE A 61 -1.374 5.048 6.596 1.00 0.53 H new ATOM 0 HG13 ILE A 61 -2.961 5.790 6.659 1.00 0.53 H new ATOM 0 HG21 ILE A 61 0.039 5.241 8.472 1.00 0.65 H new ATOM 0 HG22 ILE A 61 -0.606 6.072 9.908 1.00 0.65 H new ATOM 0 HG23 ILE A 61 -1.548 4.777 9.131 1.00 0.65 H new ATOM 0 HD11 ILE A 61 -1.760 6.461 4.602 1.00 0.61 H new ATOM 0 HD12 ILE A 61 -2.041 7.873 5.649 1.00 0.61 H new ATOM 0 HD13 ILE A 61 -0.430 7.119 5.584 1.00 0.61 H new