USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=13 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 164:sc= 0.511 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.0481 K(o=-15,f=-19) USER MOD Set 1.3: A 54 CYS SG : rot -179:sc= -5.86! USER MOD Set 1.4: A 57 CYS SG : rot -36:sc= -9.16! USER MOD Set 2.1: A 17 CYS SG : rot 120:sc= 0.564 USER MOD Set 2.2: A 20 CYS SG : rot 93:sc= -3.6! USER MOD Set 2.3: A 40 HIS : no HE2:sc= -0.383 K(o=-8.2,f=-8.8) USER MOD Set 2.4: A 43 CYS SG : rot -121:sc= -4.81! USER MOD Single : A 16 LYS NZ :NH3+ 160:sc= 1.15 (180deg=0.584) USER MOD Single : A 18 THR OG1 : rot -84:sc= 1.1 USER MOD Single : A 22 SER OG : rot 41:sc= 0.932 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.0116 X(o=-0.012,f=-0.016) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.0423 K(o=-0.042,f=-3.9!) USER MOD Single : A 52 LYS NZ :NH3+ -170:sc= 0.709 (180deg=0.649) USER MOD Single : A 53 LYS NZ :NH3+ 146:sc= 0.152 (180deg=-1.82!) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.385 -8.350 4.363 1.00 0.71 N ATOM 186 CA GLU A 14 -0.939 -8.103 3.016 1.00 0.66 C ATOM 187 C GLU A 14 -1.959 -8.745 2.089 1.00 0.85 C ATOM 188 O GLU A 14 -2.436 -9.848 2.349 1.00 1.48 O ATOM 189 CB GLU A 14 0.474 -8.665 2.785 1.00 0.97 C ATOM 190 CG GLU A 14 0.670 -10.141 3.157 1.00 1.84 C ATOM 191 CD GLU A 14 1.953 -10.683 2.522 1.00 2.32 C ATOM 192 OE1 GLU A 14 1.886 -11.041 1.325 1.00 2.95 O ATOM 193 OE2 GLU A 14 2.984 -10.714 3.227 1.00 3.14 O ATOM 0 HA GLU A 14 -0.870 -7.033 2.820 1.00 0.66 H new ATOM 0 HB2 GLU A 14 0.729 -8.537 1.733 1.00 0.97 H new ATOM 0 HB3 GLU A 14 1.182 -8.067 3.359 1.00 0.97 H new ATOM 0 HG2 GLU A 14 0.720 -10.246 4.241 1.00 1.84 H new ATOM 0 HG3 GLU A 14 -0.186 -10.725 2.819 1.00 1.84 H new ATOM 200 N GLU A 15 -2.314 -8.064 1.007 1.00 0.81 N ATOM 201 CA GLU A 15 -3.079 -8.687 -0.051 1.00 1.01 C ATOM 202 C GLU A 15 -2.691 -8.044 -1.387 1.00 1.08 C ATOM 203 O GLU A 15 -1.762 -7.241 -1.453 1.00 2.27 O ATOM 204 CB GLU A 15 -4.583 -8.582 0.258 1.00 1.36 C ATOM 205 CG GLU A 15 -5.319 -9.875 -0.118 1.00 1.74 C ATOM 206 CD GLU A 15 -6.835 -9.679 -0.091 1.00 2.30 C ATOM 207 OE1 GLU A 15 -7.340 -9.080 -1.070 1.00 3.25 O ATOM 208 OE2 GLU A 15 -7.481 -10.124 0.880 1.00 2.76 O ATOM 0 H GLU A 15 -2.083 -7.084 0.845 1.00 0.81 H new ATOM 0 HA GLU A 15 -2.853 -9.751 -0.121 1.00 1.01 H new ATOM 0 HB2 GLU A 15 -4.725 -8.375 1.319 1.00 1.36 H new ATOM 0 HB3 GLU A 15 -5.012 -7.744 -0.291 1.00 1.36 H new ATOM 0 HG2 GLU A 15 -5.009 -10.196 -1.112 1.00 1.74 H new ATOM 0 HG3 GLU A 15 -5.040 -10.669 0.575 1.00 1.74 H new ATOM 215 N LYS A 16 -3.397 -8.412 -2.457 1.00 0.74 N ATOM 216 CA LYS A 16 -3.233 -7.859 -3.797 1.00 0.57 C ATOM 217 C LYS A 16 -3.157 -6.333 -3.772 1.00 0.52 C ATOM 218 O LYS A 16 -3.935 -5.682 -3.074 1.00 0.73 O ATOM 219 CB LYS A 16 -4.346 -8.349 -4.730 1.00 0.71 C ATOM 220 CG LYS A 16 -5.710 -8.317 -4.046 1.00 1.79 C ATOM 221 CD LYS A 16 -6.865 -8.431 -5.043 1.00 2.71 C ATOM 222 CE LYS A 16 -8.147 -8.844 -4.309 1.00 3.67 C ATOM 223 NZ LYS A 16 -8.438 -7.972 -3.155 1.00 4.45 N ATOM 0 H LYS A 16 -4.122 -9.127 -2.410 1.00 0.74 H new ATOM 0 HA LYS A 16 -2.283 -8.220 -4.190 1.00 0.57 H new ATOM 0 HB2 LYS A 16 -4.372 -7.726 -5.624 1.00 0.71 H new ATOM 0 HB3 LYS A 16 -4.126 -9.365 -5.056 1.00 0.71 H new ATOM 0 HG2 LYS A 16 -5.772 -9.134 -3.327 1.00 1.79 H new ATOM 0 HG3 LYS A 16 -5.810 -7.389 -3.483 1.00 1.79 H new ATOM 0 HD2 LYS A 16 -7.016 -7.477 -5.549 1.00 2.71 H new ATOM 0 HD3 LYS A 16 -6.623 -9.165 -5.812 1.00 2.71 H new ATOM 0 HE2 LYS A 16 -8.986 -8.815 -5.004 1.00 3.67 H new ATOM 0 HE3 LYS A 16 -8.051 -9.875 -3.968 1.00 3.67 H new ATOM 0 HZ1 LYS A 16 -9.443 -8.056 -2.901 1.00 4.45 H new ATOM 0 HZ2 LYS A 16 -7.851 -8.260 -2.346 1.00 4.45 H new ATOM 0 HZ3 LYS A 16 -8.225 -6.985 -3.403 1.00 4.45 H new ATOM 237 N CYS A 17 -2.235 -5.760 -4.550 1.00 0.38 N ATOM 238 CA CYS A 17 -2.064 -4.332 -4.596 1.00 0.33 C ATOM 239 C CYS A 17 -3.322 -3.727 -5.214 1.00 0.36 C ATOM 240 O CYS A 17 -3.919 -4.250 -6.154 1.00 0.47 O ATOM 241 CB CYS A 17 -0.813 -3.961 -5.402 1.00 0.31 C ATOM 242 SG CYS A 17 -0.122 -2.331 -4.989 1.00 0.28 S ATOM 0 H CYS A 17 -1.599 -6.279 -5.155 1.00 0.38 H new ATOM 0 HA CYS A 17 -1.922 -3.936 -3.591 1.00 0.33 H new ATOM 0 HB2 CYS A 17 -0.049 -4.720 -5.237 1.00 0.31 H new ATOM 0 HB3 CYS A 17 -1.058 -3.981 -6.464 1.00 0.31 H new ATOM 0 HG CYS A 17 1.097 -2.472 -4.560 1.00 0.28 H new ATOM 247 N THR A 18 -3.716 -2.582 -4.692 1.00 0.35 N ATOM 248 CA THR A 18 -4.903 -1.886 -5.131 1.00 0.37 C ATOM 249 C THR A 18 -4.495 -0.628 -5.863 1.00 0.36 C ATOM 250 O THR A 18 -5.164 -0.223 -6.806 1.00 0.45 O ATOM 251 CB THR A 18 -5.781 -1.571 -3.928 1.00 0.50 C ATOM 252 OG1 THR A 18 -5.006 -0.952 -2.927 1.00 2.51 O ATOM 253 CG2 THR A 18 -6.403 -2.846 -3.356 1.00 2.20 C ATOM 0 H THR A 18 -3.213 -2.106 -3.943 1.00 0.35 H new ATOM 0 HA THR A 18 -5.480 -2.510 -5.814 1.00 0.37 H new ATOM 0 HB THR A 18 -6.579 -0.904 -4.254 1.00 0.50 H new ATOM 0 HG1 THR A 18 -4.556 -1.638 -2.391 1.00 2.51 H new ATOM 0 HG21 THR A 18 -7.026 -2.594 -2.498 1.00 2.20 H new ATOM 0 HG22 THR A 18 -7.015 -3.326 -4.119 1.00 2.20 H new ATOM 0 HG23 THR A 18 -5.612 -3.528 -3.043 1.00 2.20 H new ATOM 261 N ILE A 19 -3.367 -0.036 -5.472 1.00 0.30 N ATOM 262 CA ILE A 19 -2.826 1.118 -6.147 1.00 0.32 C ATOM 263 C ILE A 19 -2.385 0.697 -7.544 1.00 0.35 C ATOM 264 O ILE A 19 -2.620 1.421 -8.505 1.00 0.44 O ATOM 265 CB ILE A 19 -1.696 1.703 -5.289 1.00 0.31 C ATOM 266 CG1 ILE A 19 -2.247 2.278 -3.966 1.00 0.32 C ATOM 267 CG2 ILE A 19 -0.959 2.798 -6.051 1.00 0.38 C ATOM 268 CD1 ILE A 19 -2.075 1.301 -2.805 1.00 0.32 C ATOM 0 H ILE A 19 -2.811 -0.351 -4.677 1.00 0.30 H new ATOM 0 HA ILE A 19 -3.566 1.909 -6.273 1.00 0.32 H new ATOM 0 HB ILE A 19 -1.002 0.895 -5.059 1.00 0.31 H new ATOM 0 HG12 ILE A 19 -1.734 3.211 -3.734 1.00 0.32 H new ATOM 0 HG13 ILE A 19 -3.304 2.517 -4.086 1.00 0.32 H new ATOM 0 HG21 ILE A 19 -0.161 3.201 -5.427 1.00 0.38 H new ATOM 0 HG22 ILE A 19 -0.531 2.382 -6.963 1.00 0.38 H new ATOM 0 HG23 ILE A 19 -1.657 3.595 -6.308 1.00 0.38 H new ATOM 0 HD11 ILE A 19 -2.476 1.745 -1.894 1.00 0.32 H new ATOM 0 HD12 ILE A 19 -2.610 0.377 -3.024 1.00 0.32 H new ATOM 0 HD13 ILE A 19 -1.016 1.083 -2.667 1.00 0.32 H new ATOM 280 N CYS A 20 -1.794 -0.496 -7.670 1.00 0.33 N ATOM 281 CA CYS A 20 -1.406 -1.005 -8.979 1.00 0.40 C ATOM 282 C CYS A 20 -2.586 -1.677 -9.705 1.00 0.35 C ATOM 283 O CYS A 20 -2.373 -2.307 -10.738 1.00 0.40 O ATOM 284 CB CYS A 20 -0.257 -2.009 -8.846 1.00 0.58 C ATOM 285 SG CYS A 20 1.215 -1.255 -8.088 1.00 0.91 S ATOM 0 H CYS A 20 -1.578 -1.116 -6.889 1.00 0.33 H new ATOM 0 HA CYS A 20 -1.081 -0.149 -9.571 1.00 0.40 H new ATOM 0 HB2 CYS A 20 -0.583 -2.856 -8.243 1.00 0.58 H new ATOM 0 HB3 CYS A 20 0.001 -2.399 -9.831 1.00 0.58 H new ATOM 0 HG CYS A 20 1.189 -1.449 -6.803 1.00 0.91 H new ATOM 290 N LEU A 21 -3.808 -1.594 -9.162 1.00 0.38 N ATOM 291 CA LEU A 21 -4.991 -2.334 -9.607 1.00 0.46 C ATOM 292 C LEU A 21 -4.671 -3.773 -10.048 1.00 0.51 C ATOM 293 O LEU A 21 -5.161 -4.242 -11.072 1.00 0.83 O ATOM 294 CB LEU A 21 -5.781 -1.560 -10.666 1.00 0.55 C ATOM 295 CG LEU A 21 -6.731 -0.537 -10.036 1.00 0.68 C ATOM 296 CD1 LEU A 21 -6.030 0.788 -9.758 1.00 0.79 C ATOM 297 CD2 LEU A 21 -7.920 -0.286 -10.965 1.00 1.04 C ATOM 0 H LEU A 21 -4.005 -0.984 -8.369 1.00 0.38 H new ATOM 0 HA LEU A 21 -5.637 -2.432 -8.735 1.00 0.46 H new ATOM 0 HB2 LEU A 21 -5.088 -1.048 -11.334 1.00 0.55 H new ATOM 0 HB3 LEU A 21 -6.353 -2.260 -11.275 1.00 0.55 H new ATOM 0 HG LEU A 21 -7.074 -0.951 -9.088 1.00 0.68 H new ATOM 0 HD11 LEU A 21 -6.737 1.487 -9.311 1.00 0.79 H new ATOM 0 HD12 LEU A 21 -5.200 0.623 -9.071 1.00 0.79 H new ATOM 0 HD13 LEU A 21 -5.651 1.202 -10.692 1.00 0.79 H new ATOM 0 HD21 LEU A 21 -8.590 0.443 -10.509 1.00 1.04 H new ATOM 0 HD22 LEU A 21 -7.561 0.099 -11.920 1.00 1.04 H new ATOM 0 HD23 LEU A 21 -8.457 -1.220 -11.129 1.00 1.04 H new ATOM 309 N SER A 22 -3.856 -4.491 -9.276 1.00 0.40 N ATOM 310 CA SER A 22 -3.413 -5.840 -9.624 1.00 0.43 C ATOM 311 C SER A 22 -2.697 -6.507 -8.451 1.00 0.40 C ATOM 312 O SER A 22 -2.197 -5.845 -7.547 1.00 0.36 O ATOM 313 CB SER A 22 -2.459 -5.805 -10.828 1.00 0.50 C ATOM 314 OG SER A 22 -3.177 -5.915 -12.038 1.00 1.49 O ATOM 0 H SER A 22 -3.483 -4.152 -8.389 1.00 0.40 H new ATOM 0 HA SER A 22 -4.303 -6.416 -9.876 1.00 0.43 H new ATOM 0 HB2 SER A 22 -1.890 -4.875 -10.820 1.00 0.50 H new ATOM 0 HB3 SER A 22 -1.739 -6.620 -10.751 1.00 0.50 H new ATOM 0 HG SER A 22 -3.998 -5.382 -11.981 1.00 1.49 H new ATOM 320 N ILE A 23 -2.616 -7.838 -8.491 1.00 0.50 N ATOM 321 CA ILE A 23 -1.847 -8.646 -7.566 1.00 0.49 C ATOM 322 C ILE A 23 -0.427 -8.104 -7.388 1.00 0.47 C ATOM 323 O ILE A 23 0.138 -7.479 -8.284 1.00 0.48 O ATOM 324 CB ILE A 23 -1.898 -10.125 -7.979 1.00 0.55 C ATOM 325 CG1 ILE A 23 -1.524 -10.424 -9.438 1.00 0.59 C ATOM 326 CG2 ILE A 23 -3.306 -10.673 -7.741 1.00 0.71 C ATOM 327 CD1 ILE A 23 -0.027 -10.634 -9.580 1.00 2.04 C ATOM 0 H ILE A 23 -3.103 -8.394 -9.194 1.00 0.50 H new ATOM 0 HA ILE A 23 -2.302 -8.582 -6.578 1.00 0.49 H new ATOM 0 HB ILE A 23 -1.141 -10.607 -7.361 1.00 0.55 H new ATOM 0 HG12 ILE A 23 -2.054 -11.313 -9.779 1.00 0.59 H new ATOM 0 HG13 ILE A 23 -1.842 -9.599 -10.076 1.00 0.59 H new ATOM 0 HG21 ILE A 23 -3.342 -11.722 -8.034 1.00 0.71 H new ATOM 0 HG22 ILE A 23 -3.558 -10.582 -6.684 1.00 0.71 H new ATOM 0 HG23 ILE A 23 -4.023 -10.105 -8.335 1.00 0.71 H new ATOM 0 HD11 ILE A 23 0.214 -10.844 -10.622 1.00 2.04 H new ATOM 0 HD12 ILE A 23 0.499 -9.734 -9.261 1.00 2.04 H new ATOM 0 HD13 ILE A 23 0.283 -11.475 -8.959 1.00 2.04 H new ATOM 339 N LEU A 24 0.139 -8.327 -6.201 1.00 0.48 N ATOM 340 CA LEU A 24 1.526 -8.038 -5.934 1.00 0.50 C ATOM 341 C LEU A 24 2.405 -8.946 -6.780 1.00 0.61 C ATOM 342 O LEU A 24 1.976 -9.988 -7.269 1.00 0.70 O ATOM 343 CB LEU A 24 1.823 -8.253 -4.444 1.00 0.57 C ATOM 344 CG LEU A 24 1.473 -7.040 -3.580 1.00 0.49 C ATOM 345 CD1 LEU A 24 1.632 -7.359 -2.094 1.00 0.65 C ATOM 346 CD2 LEU A 24 2.361 -5.841 -3.902 1.00 0.59 C ATOM 0 H LEU A 24 -0.364 -8.715 -5.403 1.00 0.48 H new ATOM 0 HA LEU A 24 1.737 -6.999 -6.188 1.00 0.50 H new ATOM 0 HB2 LEU A 24 1.262 -9.118 -4.089 1.00 0.57 H new ATOM 0 HB3 LEU A 24 2.881 -8.486 -4.321 1.00 0.57 H new ATOM 0 HG LEU A 24 0.435 -6.795 -3.803 1.00 0.49 H new ATOM 0 HD11 LEU A 24 1.377 -6.479 -1.504 1.00 0.65 H new ATOM 0 HD12 LEU A 24 0.969 -8.181 -1.825 1.00 0.65 H new ATOM 0 HD13 LEU A 24 2.664 -7.645 -1.892 1.00 0.65 H new ATOM 0 HD21 LEU A 24 2.081 -5.000 -3.268 1.00 0.59 H new ATOM 0 HD22 LEU A 24 3.404 -6.101 -3.720 1.00 0.59 H new ATOM 0 HD23 LEU A 24 2.233 -5.564 -4.948 1.00 0.59 H new ATOM 410 N ASP A 29 11.373 -4.535 -3.051 1.00 0.48 N ATOM 411 CA ASP A 29 10.969 -4.562 -1.655 1.00 0.40 C ATOM 412 C ASP A 29 9.538 -4.051 -1.494 1.00 0.43 C ATOM 413 O ASP A 29 9.069 -3.168 -2.218 1.00 0.59 O ATOM 414 CB ASP A 29 11.935 -3.738 -0.803 1.00 0.63 C ATOM 415 CG ASP A 29 11.546 -3.814 0.672 1.00 1.66 C ATOM 416 OD1 ASP A 29 11.247 -4.937 1.130 1.00 2.46 O ATOM 417 OD2 ASP A 29 11.525 -2.752 1.338 1.00 2.65 O ATOM 0 HA ASP A 29 11.000 -5.595 -1.310 1.00 0.40 H new ATOM 0 HB2 ASP A 29 12.952 -4.107 -0.936 1.00 0.63 H new ATOM 0 HB3 ASP A 29 11.926 -2.700 -1.134 1.00 0.63 H new ATOM 422 N VAL A 30 8.827 -4.595 -0.512 1.00 0.44 N ATOM 423 CA VAL A 30 7.494 -4.146 -0.194 1.00 0.48 C ATOM 424 C VAL A 30 7.518 -3.250 1.037 1.00 0.42 C ATOM 425 O VAL A 30 8.528 -3.142 1.726 1.00 0.46 O ATOM 426 CB VAL A 30 6.559 -5.321 -0.005 1.00 0.59 C ATOM 427 CG1 VAL A 30 6.299 -6.002 -1.338 1.00 0.74 C ATOM 428 CG2 VAL A 30 7.066 -6.307 1.034 1.00 0.62 C ATOM 0 H VAL A 30 9.165 -5.355 0.078 1.00 0.44 H new ATOM 0 HA VAL A 30 7.115 -3.560 -1.031 1.00 0.48 H new ATOM 0 HB VAL A 30 5.616 -4.933 0.380 1.00 0.59 H new ATOM 0 HG11 VAL A 30 5.625 -6.846 -1.190 1.00 0.74 H new ATOM 0 HG12 VAL A 30 5.844 -5.291 -2.027 1.00 0.74 H new ATOM 0 HG13 VAL A 30 7.241 -6.359 -1.754 1.00 0.74 H new ATOM 0 HG21 VAL A 30 6.358 -7.130 1.130 1.00 0.62 H new ATOM 0 HG22 VAL A 30 8.035 -6.697 0.723 1.00 0.62 H new ATOM 0 HG23 VAL A 30 7.169 -5.802 1.995 1.00 0.62 H new ATOM 438 N ARG A 31 6.397 -2.603 1.343 1.00 0.39 N ATOM 439 CA ARG A 31 6.290 -1.820 2.567 1.00 0.45 C ATOM 440 C ARG A 31 4.835 -1.632 2.948 1.00 0.42 C ATOM 441 O ARG A 31 3.963 -1.588 2.087 1.00 0.47 O ATOM 442 CB ARG A 31 6.983 -0.462 2.398 1.00 0.49 C ATOM 443 CG ARG A 31 7.897 -0.090 3.567 1.00 0.62 C ATOM 444 CD ARG A 31 9.118 -1.013 3.575 1.00 1.39 C ATOM 445 NE ARG A 31 10.151 -0.569 4.515 1.00 1.80 N ATOM 446 CZ ARG A 31 11.302 -1.226 4.705 1.00 2.50 C ATOM 447 NH1 ARG A 31 11.585 -2.317 3.998 1.00 3.19 N ATOM 448 NH2 ARG A 31 12.176 -0.784 5.610 1.00 2.84 N ATOM 0 H ARG A 31 5.557 -2.606 0.765 1.00 0.39 H new ATOM 0 HA ARG A 31 6.789 -2.362 3.370 1.00 0.45 H new ATOM 0 HB2 ARG A 31 7.569 -0.475 1.479 1.00 0.49 H new ATOM 0 HB3 ARG A 31 6.224 0.312 2.281 1.00 0.49 H new ATOM 0 HG2 ARG A 31 8.214 0.949 3.478 1.00 0.62 H new ATOM 0 HG3 ARG A 31 7.355 -0.178 4.509 1.00 0.62 H new ATOM 0 HD2 ARG A 31 8.804 -2.024 3.836 1.00 1.39 H new ATOM 0 HD3 ARG A 31 9.541 -1.060 2.571 1.00 1.39 H new ATOM 0 HE ARG A 31 9.985 0.283 5.051 1.00 1.80 H new ATOM 0 HH11 ARG A 31 10.922 -2.661 3.303 1.00 3.19 H new ATOM 0 HH12 ARG A 31 12.465 -2.810 4.151 1.00 3.19 H new ATOM 0 HH21 ARG A 31 11.967 0.052 6.155 1.00 2.84 H new ATOM 0 HH22 ARG A 31 13.054 -1.282 5.757 1.00 2.84 H new ATOM 462 N ARG A 32 4.563 -1.486 4.243 1.00 0.45 N ATOM 463 CA ARG A 32 3.220 -1.278 4.727 1.00 0.46 C ATOM 464 C ARG A 32 3.029 0.168 5.120 1.00 0.44 C ATOM 465 O ARG A 32 3.980 0.814 5.561 1.00 0.50 O ATOM 466 CB ARG A 32 2.928 -2.258 5.866 1.00 0.61 C ATOM 467 CG ARG A 32 3.789 -2.086 7.128 1.00 0.76 C ATOM 468 CD ARG A 32 4.614 -3.341 7.431 1.00 1.19 C ATOM 469 NE ARG A 32 4.717 -3.561 8.880 1.00 1.64 N ATOM 470 CZ ARG A 32 5.641 -3.185 9.758 1.00 2.14 C ATOM 471 NH1 ARG A 32 6.759 -2.592 9.340 1.00 3.30 N ATOM 472 NH2 ARG A 32 5.438 -3.399 11.056 1.00 2.70 N ATOM 0 H ARG A 32 5.272 -1.510 4.976 1.00 0.45 H new ATOM 0 HA ARG A 32 2.496 -1.482 3.938 1.00 0.46 H new ATOM 0 HB2 ARG A 32 1.880 -2.158 6.147 1.00 0.61 H new ATOM 0 HB3 ARG A 32 3.063 -3.273 5.492 1.00 0.61 H new ATOM 0 HG2 ARG A 32 4.457 -1.235 6.999 1.00 0.76 H new ATOM 0 HG3 ARG A 32 3.146 -1.860 7.979 1.00 0.76 H new ATOM 0 HD2 ARG A 32 4.152 -4.208 6.959 1.00 1.19 H new ATOM 0 HD3 ARG A 32 5.611 -3.238 7.003 1.00 1.19 H new ATOM 0 HE ARG A 32 3.946 -4.095 9.281 1.00 1.64 H new ATOM 0 HH11 ARG A 32 6.907 -2.426 8.345 1.00 3.30 H new ATOM 0 HH12 ARG A 32 7.467 -2.304 10.016 1.00 3.30 H new ATOM 0 HH21 ARG A 32 4.578 -3.849 11.370 1.00 2.70 H new ATOM 0 HH22 ARG A 32 6.142 -3.113 11.736 1.00 2.70 H new ATOM 486 N LEU A 33 1.818 0.689 4.928 1.00 0.41 N ATOM 487 CA LEU A 33 1.540 2.030 5.427 1.00 0.44 C ATOM 488 C LEU A 33 1.405 1.910 6.943 1.00 0.57 C ATOM 489 O LEU A 33 0.904 0.895 7.424 1.00 0.70 O ATOM 490 CB LEU A 33 0.315 2.733 4.814 1.00 0.57 C ATOM 491 CG LEU A 33 -0.311 2.098 3.583 1.00 0.50 C ATOM 492 CD1 LEU A 33 -1.489 1.233 4.015 1.00 1.06 C ATOM 493 CD2 LEU A 33 -0.776 3.176 2.607 1.00 0.99 C ATOM 0 H LEU A 33 1.045 0.225 4.451 1.00 0.41 H new ATOM 0 HA LEU A 33 2.365 2.675 5.126 1.00 0.44 H new ATOM 0 HB2 LEU A 33 -0.453 2.804 5.584 1.00 0.57 H new ATOM 0 HB3 LEU A 33 0.605 3.752 4.557 1.00 0.57 H new ATOM 0 HG LEU A 33 0.430 1.479 3.078 1.00 0.50 H new ATOM 0 HD11 LEU A 33 -1.944 0.774 3.138 1.00 1.06 H new ATOM 0 HD12 LEU A 33 -1.139 0.454 4.692 1.00 1.06 H new ATOM 0 HD13 LEU A 33 -2.227 1.852 4.524 1.00 1.06 H new ATOM 0 HD21 LEU A 33 -1.222 2.706 1.731 1.00 0.99 H new ATOM 0 HD22 LEU A 33 -1.515 3.812 3.093 1.00 0.99 H new ATOM 0 HD23 LEU A 33 0.077 3.781 2.299 1.00 0.99 H new ATOM 505 N PRO A 34 1.784 2.943 7.705 1.00 0.59 N ATOM 506 CA PRO A 34 1.800 2.875 9.158 1.00 0.66 C ATOM 507 C PRO A 34 0.435 2.635 9.816 1.00 0.65 C ATOM 508 O PRO A 34 0.382 2.510 11.035 1.00 0.79 O ATOM 509 CB PRO A 34 2.455 4.172 9.642 1.00 0.74 C ATOM 510 CG PRO A 34 2.624 5.068 8.411 1.00 0.64 C ATOM 511 CD PRO A 34 2.414 4.152 7.207 1.00 0.54 C ATOM 0 HA PRO A 34 2.365 1.994 9.462 1.00 0.66 H new ATOM 0 HB2 PRO A 34 1.836 4.661 10.394 1.00 0.74 H new ATOM 0 HB3 PRO A 34 3.419 3.968 10.107 1.00 0.74 H new ATOM 0 HG2 PRO A 34 1.899 5.882 8.416 1.00 0.64 H new ATOM 0 HG3 PRO A 34 3.614 5.523 8.390 1.00 0.64 H new ATOM 0 HD2 PRO A 34 1.786 4.635 6.459 1.00 0.54 H new ATOM 0 HD3 PRO A 34 3.365 3.922 6.725 1.00 0.54 H new ATOM 519 N CYS A 35 -0.662 2.561 9.052 1.00 0.60 N ATOM 520 CA CYS A 35 -1.952 2.195 9.605 1.00 0.67 C ATOM 521 C CYS A 35 -1.944 0.732 10.058 1.00 0.73 C ATOM 522 O CYS A 35 -2.529 0.441 11.095 1.00 1.00 O ATOM 523 CB CYS A 35 -3.075 2.442 8.581 1.00 0.93 C ATOM 524 SG CYS A 35 -3.032 1.341 7.132 1.00 1.40 S ATOM 0 H CYS A 35 -0.672 2.752 8.050 1.00 0.60 H new ATOM 0 HA CYS A 35 -2.143 2.824 10.475 1.00 0.67 H new ATOM 0 HB2 CYS A 35 -4.037 2.326 9.081 1.00 0.93 H new ATOM 0 HB3 CYS A 35 -3.016 3.475 8.238 1.00 0.93 H new ATOM 0 HG CYS A 35 -4.176 1.389 6.517 1.00 1.40 H new ATOM 529 N MET A 36 -1.356 -0.165 9.248 1.00 0.57 N ATOM 530 CA MET A 36 -1.377 -1.623 9.331 1.00 0.56 C ATOM 531 C MET A 36 -1.184 -2.243 7.941 1.00 0.51 C ATOM 532 O MET A 36 -0.311 -3.074 7.737 1.00 0.69 O ATOM 533 CB MET A 36 -2.679 -2.144 9.961 1.00 0.61 C ATOM 534 CG MET A 36 -2.499 -2.422 11.456 1.00 1.67 C ATOM 535 SD MET A 36 -4.038 -2.465 12.413 1.00 2.67 S ATOM 536 CE MET A 36 -3.355 -2.051 14.039 1.00 4.25 C ATOM 0 H MET A 36 -0.806 0.148 8.448 1.00 0.57 H new ATOM 0 HA MET A 36 -0.551 -1.921 9.977 1.00 0.56 H new ATOM 0 HB2 MET A 36 -3.474 -1.412 9.818 1.00 0.61 H new ATOM 0 HB3 MET A 36 -2.992 -3.057 9.454 1.00 0.61 H new ATOM 0 HG2 MET A 36 -1.987 -3.377 11.574 1.00 1.67 H new ATOM 0 HG3 MET A 36 -1.847 -1.657 11.877 1.00 1.67 H new ATOM 0 HE1 MET A 36 -4.158 -2.028 14.776 1.00 4.25 H new ATOM 0 HE2 MET A 36 -2.620 -2.803 14.327 1.00 4.25 H new ATOM 0 HE3 MET A 36 -2.875 -1.073 13.994 1.00 4.25 H new ATOM 546 N HIS A 37 -2.041 -1.890 6.980 1.00 0.39 N ATOM 547 CA HIS A 37 -2.141 -2.633 5.724 1.00 0.34 C ATOM 548 C HIS A 37 -0.835 -2.577 4.920 1.00 0.29 C ATOM 549 O HIS A 37 -0.177 -1.539 4.847 1.00 0.42 O ATOM 550 CB HIS A 37 -3.293 -2.086 4.874 1.00 0.38 C ATOM 551 CG HIS A 37 -4.666 -2.164 5.519 1.00 0.48 C ATOM 552 ND1 HIS A 37 -5.392 -1.187 6.232 1.00 0.43 N ATOM 553 CD2 HIS A 37 -5.426 -3.296 5.465 1.00 0.70 C ATOM 554 CE1 HIS A 37 -6.520 -1.792 6.629 1.00 0.56 C ATOM 555 NE2 HIS A 37 -6.572 -3.058 6.185 1.00 0.73 N ATOM 0 H HIS A 37 -2.675 -1.094 7.049 1.00 0.39 H new ATOM 0 HA HIS A 37 -2.335 -3.675 5.978 1.00 0.34 H new ATOM 0 HB2 HIS A 37 -3.082 -1.045 4.631 1.00 0.38 H new ATOM 0 HB3 HIS A 37 -3.320 -2.634 3.932 1.00 0.38 H new ATOM 0 HD2 HIS A 37 -5.173 -4.211 4.951 1.00 0.70 H new ATOM 0 HE1 HIS A 37 -7.287 -1.323 7.228 1.00 0.56 H new ATOM 0 HE2 HIS A 37 -7.327 -3.724 6.352 1.00 0.73 H new ATOM 563 N LEU A 38 -0.489 -3.680 4.255 1.00 0.37 N ATOM 564 CA LEU A 38 0.764 -3.804 3.504 1.00 0.39 C ATOM 565 C LEU A 38 0.535 -3.660 2.002 1.00 0.42 C ATOM 566 O LEU A 38 -0.505 -4.065 1.489 1.00 0.47 O ATOM 567 CB LEU A 38 1.468 -5.117 3.845 1.00 0.44 C ATOM 568 CG LEU A 38 2.832 -5.300 3.160 1.00 0.46 C ATOM 569 CD1 LEU A 38 3.780 -6.094 4.060 1.00 0.97 C ATOM 570 CD2 LEU A 38 2.746 -6.034 1.814 1.00 0.82 C ATOM 0 H LEU A 38 -1.071 -4.517 4.221 1.00 0.37 H new ATOM 0 HA LEU A 38 1.419 -2.986 3.803 1.00 0.39 H new ATOM 0 HB2 LEU A 38 1.607 -5.172 4.925 1.00 0.44 H new ATOM 0 HB3 LEU A 38 0.819 -5.947 3.565 1.00 0.44 H new ATOM 0 HG LEU A 38 3.204 -4.291 2.979 1.00 0.46 H new ATOM 0 HD11 LEU A 38 4.741 -6.214 3.560 1.00 0.97 H new ATOM 0 HD12 LEU A 38 3.924 -5.559 4.999 1.00 0.97 H new ATOM 0 HD13 LEU A 38 3.352 -7.075 4.264 1.00 0.97 H new ATOM 0 HD21 LEU A 38 3.744 -6.128 1.387 1.00 0.82 H new ATOM 0 HD22 LEU A 38 2.322 -7.026 1.967 1.00 0.82 H new ATOM 0 HD23 LEU A 38 2.111 -5.469 1.132 1.00 0.82 H new ATOM 582 N PHE A 39 1.537 -3.116 1.305 1.00 0.40 N ATOM 583 CA PHE A 39 1.544 -2.903 -0.147 1.00 0.39 C ATOM 584 C PHE A 39 2.963 -3.021 -0.719 1.00 0.38 C ATOM 585 O PHE A 39 3.883 -3.404 -0.010 1.00 0.45 O ATOM 586 CB PHE A 39 0.942 -1.523 -0.438 1.00 0.41 C ATOM 587 CG PHE A 39 -0.563 -1.556 -0.385 1.00 0.40 C ATOM 588 CD1 PHE A 39 -1.256 -2.217 -1.412 1.00 1.46 C ATOM 589 CD2 PHE A 39 -1.265 -1.020 0.709 1.00 1.47 C ATOM 590 CE1 PHE A 39 -2.653 -2.305 -1.370 1.00 1.49 C ATOM 591 CE2 PHE A 39 -2.666 -1.103 0.744 1.00 1.43 C ATOM 592 CZ PHE A 39 -3.358 -1.705 -0.323 1.00 0.36 C ATOM 0 H PHE A 39 2.398 -2.800 1.752 1.00 0.40 H new ATOM 0 HA PHE A 39 0.945 -3.673 -0.632 1.00 0.39 H new ATOM 0 HB2 PHE A 39 1.317 -0.801 0.287 1.00 0.41 H new ATOM 0 HB3 PHE A 39 1.265 -1.184 -1.422 1.00 0.41 H new ATOM 0 HD1 PHE A 39 -0.712 -2.657 -2.234 1.00 1.46 H new ATOM 0 HD2 PHE A 39 -0.729 -0.547 1.518 1.00 1.47 H new ATOM 0 HE1 PHE A 39 -3.185 -2.836 -2.146 1.00 1.49 H new ATOM 0 HE2 PHE A 39 -3.211 -0.706 1.588 1.00 1.43 H new ATOM 0 HZ PHE A 39 -4.438 -1.703 -0.333 1.00 0.36 H new ATOM 602 N HIS A 40 3.175 -2.708 -2.005 1.00 0.35 N ATOM 603 CA HIS A 40 4.531 -2.488 -2.510 1.00 0.39 C ATOM 604 C HIS A 40 5.127 -1.262 -1.827 1.00 0.39 C ATOM 605 O HIS A 40 4.411 -0.293 -1.595 1.00 0.35 O ATOM 606 CB HIS A 40 4.547 -2.174 -4.009 1.00 0.46 C ATOM 607 CG HIS A 40 4.316 -3.290 -4.982 1.00 0.46 C ATOM 608 ND1 HIS A 40 3.304 -3.297 -5.948 1.00 0.45 N ATOM 609 CD2 HIS A 40 5.239 -4.255 -5.267 1.00 0.60 C ATOM 610 CE1 HIS A 40 3.650 -4.267 -6.811 1.00 0.60 C ATOM 611 NE2 HIS A 40 4.785 -4.878 -6.406 1.00 0.69 N ATOM 0 H HIS A 40 2.437 -2.604 -2.701 1.00 0.35 H new ATOM 0 HA HIS A 40 5.090 -3.402 -2.312 1.00 0.39 H new ATOM 0 HB2 HIS A 40 3.790 -1.412 -4.195 1.00 0.46 H new ATOM 0 HB3 HIS A 40 5.513 -1.727 -4.242 1.00 0.46 H new ATOM 0 HD1 HIS A 40 2.481 -2.696 -5.988 1.00 0.45 H new ATOM 0 HD2 HIS A 40 6.138 -4.482 -4.713 1.00 0.60 H new ATOM 0 HE1 HIS A 40 3.098 -4.523 -7.703 1.00 0.60 H new ATOM 619 N GLN A 41 6.447 -1.238 -1.629 1.00 0.45 N ATOM 620 CA GLN A 41 7.131 -0.039 -1.173 1.00 0.42 C ATOM 621 C GLN A 41 6.937 1.074 -2.186 1.00 0.40 C ATOM 622 O GLN A 41 6.454 2.151 -1.854 1.00 0.35 O ATOM 623 CB GLN A 41 8.634 -0.315 -0.964 1.00 0.47 C ATOM 624 CG GLN A 41 9.367 0.896 -0.371 1.00 0.60 C ATOM 625 CD GLN A 41 10.885 0.738 -0.400 1.00 1.39 C ATOM 626 OE1 GLN A 41 11.561 1.455 -1.124 1.00 1.85 O ATOM 627 NE2 GLN A 41 11.467 -0.160 0.382 1.00 2.72 N ATOM 0 H GLN A 41 7.059 -2.040 -1.779 1.00 0.45 H new ATOM 0 HA GLN A 41 6.706 0.266 -0.217 1.00 0.42 H new ATOM 0 HB2 GLN A 41 8.756 -1.172 -0.302 1.00 0.47 H new ATOM 0 HB3 GLN A 41 9.089 -0.582 -1.918 1.00 0.47 H new ATOM 0 HG2 GLN A 41 9.088 1.792 -0.926 1.00 0.60 H new ATOM 0 HG3 GLN A 41 9.041 1.045 0.658 1.00 0.60 H new ATOM 0 HE21 GLN A 41 10.899 -0.756 0.984 1.00 2.72 H new ATOM 0 HE22 GLN A 41 12.483 -0.255 0.381 1.00 2.72 H new ATOM 636 N VAL A 42 7.296 0.803 -3.436 1.00 0.45 N ATOM 637 CA VAL A 42 7.244 1.830 -4.472 1.00 0.46 C ATOM 638 C VAL A 42 5.835 2.394 -4.618 1.00 0.41 C ATOM 639 O VAL A 42 5.653 3.549 -5.002 1.00 0.43 O ATOM 640 CB VAL A 42 7.805 1.264 -5.785 1.00 0.55 C ATOM 641 CG1 VAL A 42 6.751 0.671 -6.728 1.00 0.69 C ATOM 642 CG2 VAL A 42 8.616 2.334 -6.523 1.00 0.59 C ATOM 0 H VAL A 42 7.623 -0.109 -3.755 1.00 0.45 H new ATOM 0 HA VAL A 42 7.872 2.673 -4.183 1.00 0.46 H new ATOM 0 HB VAL A 42 8.445 0.432 -5.489 1.00 0.55 H new ATOM 0 HG11 VAL A 42 7.238 0.296 -7.628 1.00 0.69 H new ATOM 0 HG12 VAL A 42 6.234 -0.148 -6.227 1.00 0.69 H new ATOM 0 HG13 VAL A 42 6.031 1.443 -7.000 1.00 0.69 H new ATOM 0 HG21 VAL A 42 9.007 1.918 -7.452 1.00 0.59 H new ATOM 0 HG22 VAL A 42 7.974 3.186 -6.749 1.00 0.59 H new ATOM 0 HG23 VAL A 42 9.444 2.661 -5.894 1.00 0.59 H new ATOM 652 N CYS A 43 4.835 1.576 -4.290 1.00 0.37 N ATOM 653 CA CYS A 43 3.469 2.052 -4.365 1.00 0.34 C ATOM 654 C CYS A 43 3.156 2.914 -3.159 1.00 0.31 C ATOM 655 O CYS A 43 2.470 3.912 -3.313 1.00 0.31 O ATOM 656 CB CYS A 43 2.503 0.888 -4.323 1.00 0.32 C ATOM 657 SG CYS A 43 2.500 0.070 -5.951 1.00 0.34 S ATOM 0 H CYS A 43 4.946 0.611 -3.980 1.00 0.37 H new ATOM 0 HA CYS A 43 3.365 2.613 -5.294 1.00 0.34 H new ATOM 0 HB2 CYS A 43 2.796 0.182 -3.546 1.00 0.32 H new ATOM 0 HB3 CYS A 43 1.501 1.238 -4.074 1.00 0.32 H new ATOM 0 HG CYS A 43 1.296 0.085 -6.442 1.00 0.34 H new ATOM 662 N VAL A 44 3.587 2.529 -1.955 1.00 0.32 N ATOM 663 CA VAL A 44 3.278 3.280 -0.753 1.00 0.30 C ATOM 664 C VAL A 44 3.754 4.717 -0.925 1.00 0.31 C ATOM 665 O VAL A 44 3.153 5.630 -0.368 1.00 0.30 O ATOM 666 CB VAL A 44 3.892 2.563 0.464 1.00 0.34 C ATOM 667 CG1 VAL A 44 5.179 3.197 0.995 1.00 0.39 C ATOM 668 CG2 VAL A 44 2.863 2.474 1.587 1.00 0.33 C ATOM 0 H VAL A 44 4.153 1.696 -1.795 1.00 0.32 H new ATOM 0 HA VAL A 44 2.203 3.327 -0.577 1.00 0.30 H new ATOM 0 HB VAL A 44 4.172 1.571 0.110 1.00 0.34 H new ATOM 0 HG11 VAL A 44 5.539 2.626 1.851 1.00 0.39 H new ATOM 0 HG12 VAL A 44 5.937 3.193 0.211 1.00 0.39 H new ATOM 0 HG13 VAL A 44 4.979 4.224 1.302 1.00 0.39 H new ATOM 0 HG21 VAL A 44 3.304 1.966 2.445 1.00 0.33 H new ATOM 0 HG22 VAL A 44 2.555 3.478 1.879 1.00 0.33 H new ATOM 0 HG23 VAL A 44 1.994 1.914 1.241 1.00 0.33 H new ATOM 678 N ASP A 45 4.819 4.894 -1.707 1.00 0.35 N ATOM 679 CA ASP A 45 5.400 6.201 -2.002 1.00 0.39 C ATOM 680 C ASP A 45 4.470 7.025 -2.889 1.00 0.39 C ATOM 681 O ASP A 45 3.854 7.978 -2.417 1.00 0.39 O ATOM 682 CB ASP A 45 6.774 6.043 -2.664 1.00 0.44 C ATOM 683 CG ASP A 45 7.277 7.395 -3.167 1.00 0.57 C ATOM 684 OD1 ASP A 45 7.653 8.216 -2.303 1.00 1.83 O ATOM 685 OD2 ASP A 45 7.235 7.599 -4.401 1.00 1.75 O ATOM 0 H ASP A 45 5.308 4.122 -2.159 1.00 0.35 H new ATOM 0 HA ASP A 45 5.529 6.734 -1.060 1.00 0.39 H new ATOM 0 HB2 ASP A 45 7.484 5.626 -1.950 1.00 0.44 H new ATOM 0 HB3 ASP A 45 6.707 5.340 -3.494 1.00 0.44 H new ATOM 690 N GLN A 46 4.346 6.678 -4.173 1.00 0.40 N ATOM 691 CA GLN A 46 3.567 7.500 -5.095 1.00 0.45 C ATOM 692 C GLN A 46 2.112 7.603 -4.635 1.00 0.40 C ATOM 693 O GLN A 46 1.434 8.601 -4.879 1.00 0.49 O ATOM 694 CB GLN A 46 3.674 6.963 -6.527 1.00 0.53 C ATOM 695 CG GLN A 46 5.135 6.972 -6.993 1.00 1.34 C ATOM 696 CD GLN A 46 5.247 6.859 -8.509 1.00 1.61 C ATOM 697 OE1 GLN A 46 4.504 6.129 -9.154 1.00 1.55 O ATOM 698 NE2 GLN A 46 6.171 7.596 -9.115 1.00 2.85 N ATOM 0 H GLN A 46 4.768 5.848 -4.590 1.00 0.40 H new ATOM 0 HA GLN A 46 3.982 8.508 -5.093 1.00 0.45 H new ATOM 0 HB2 GLN A 46 3.277 5.949 -6.573 1.00 0.53 H new ATOM 0 HB3 GLN A 46 3.068 7.573 -7.197 1.00 0.53 H new ATOM 0 HG2 GLN A 46 5.617 7.892 -6.661 1.00 1.34 H new ATOM 0 HG3 GLN A 46 5.670 6.145 -6.526 1.00 1.34 H new ATOM 0 HE21 GLN A 46 6.783 8.199 -8.566 1.00 2.85 H new ATOM 0 HE22 GLN A 46 6.269 7.559 -10.130 1.00 2.85 H new ATOM 707 N TRP A 47 1.636 6.586 -3.921 1.00 0.31 N ATOM 708 CA TRP A 47 0.367 6.639 -3.239 1.00 0.30 C ATOM 709 C TRP A 47 0.341 7.777 -2.234 1.00 0.32 C ATOM 710 O TRP A 47 -0.522 8.634 -2.339 1.00 0.36 O ATOM 711 CB TRP A 47 0.064 5.309 -2.559 1.00 0.27 C ATOM 712 CG TRP A 47 -1.298 5.255 -1.964 1.00 0.27 C ATOM 713 CD1 TRP A 47 -1.598 5.001 -0.672 1.00 0.30 C ATOM 714 CD2 TRP A 47 -2.561 5.511 -2.639 1.00 0.28 C ATOM 715 NE1 TRP A 47 -2.968 5.043 -0.514 1.00 0.33 N ATOM 716 CE2 TRP A 47 -3.605 5.289 -1.705 1.00 0.31 C ATOM 717 CE3 TRP A 47 -2.937 5.899 -3.941 1.00 0.31 C ATOM 718 CZ2 TRP A 47 -4.952 5.361 -2.059 1.00 0.35 C ATOM 719 CZ3 TRP A 47 -4.289 6.082 -4.279 1.00 0.37 C ATOM 720 CH2 TRP A 47 -5.304 5.780 -3.353 1.00 0.39 C ATOM 0 H TRP A 47 2.131 5.702 -3.805 1.00 0.31 H new ATOM 0 HA TRP A 47 -0.409 6.826 -3.981 1.00 0.30 H new ATOM 0 HB2 TRP A 47 0.168 4.504 -3.286 1.00 0.27 H new ATOM 0 HB3 TRP A 47 0.803 5.131 -1.778 1.00 0.27 H new ATOM 0 HD1 TRP A 47 -0.882 4.798 0.110 1.00 0.30 H new ATOM 0 HE1 TRP A 47 -3.447 4.908 0.376 1.00 0.33 H new ATOM 0 HE3 TRP A 47 -2.175 6.058 -4.690 1.00 0.31 H new ATOM 0 HZ2 TRP A 47 -5.718 5.097 -1.345 1.00 0.35 H new ATOM 0 HZ3 TRP A 47 -4.551 6.457 -5.257 1.00 0.37 H new ATOM 0 HH2 TRP A 47 -6.343 5.869 -3.634 1.00 0.39 H new ATOM 731 N LEU A 48 1.271 7.808 -1.281 1.00 0.32 N ATOM 732 CA LEU A 48 1.372 8.859 -0.281 1.00 0.35 C ATOM 733 C LEU A 48 1.397 10.250 -0.914 1.00 0.40 C ATOM 734 O LEU A 48 0.852 11.201 -0.348 1.00 0.46 O ATOM 735 CB LEU A 48 2.617 8.611 0.583 1.00 0.34 C ATOM 736 CG LEU A 48 2.270 7.944 1.918 1.00 0.39 C ATOM 737 CD1 LEU A 48 3.556 7.511 2.620 1.00 0.45 C ATOM 738 CD2 LEU A 48 1.503 8.894 2.847 1.00 0.47 C ATOM 0 H LEU A 48 1.987 7.088 -1.184 1.00 0.32 H new ATOM 0 HA LEU A 48 0.484 8.829 0.351 1.00 0.35 H new ATOM 0 HB2 LEU A 48 3.318 7.981 0.035 1.00 0.34 H new ATOM 0 HB3 LEU A 48 3.121 9.559 0.772 1.00 0.34 H new ATOM 0 HG LEU A 48 1.636 7.084 1.702 1.00 0.39 H new ATOM 0 HD11 LEU A 48 3.310 7.036 3.570 1.00 0.45 H new ATOM 0 HD12 LEU A 48 4.094 6.803 1.989 1.00 0.45 H new ATOM 0 HD13 LEU A 48 4.183 8.384 2.802 1.00 0.45 H new ATOM 0 HD21 LEU A 48 1.276 8.383 3.783 1.00 0.47 H new ATOM 0 HD22 LEU A 48 2.113 9.773 3.053 1.00 0.47 H new ATOM 0 HD23 LEU A 48 0.574 9.201 2.367 1.00 0.47 H new ATOM 750 N ILE A 49 2.024 10.409 -2.080 1.00 0.42 N ATOM 751 CA ILE A 49 1.958 11.657 -2.810 1.00 0.46 C ATOM 752 C ILE A 49 0.506 11.988 -3.162 1.00 0.46 C ATOM 753 O ILE A 49 0.079 13.118 -2.926 1.00 0.67 O ATOM 754 CB ILE A 49 2.872 11.576 -4.037 1.00 0.52 C ATOM 755 CG1 ILE A 49 4.316 11.235 -3.656 1.00 0.63 C ATOM 756 CG2 ILE A 49 2.795 12.862 -4.861 1.00 0.61 C ATOM 757 CD1 ILE A 49 4.949 12.273 -2.742 1.00 0.84 C ATOM 0 H ILE A 49 2.581 9.684 -2.532 1.00 0.42 H new ATOM 0 HA ILE A 49 2.319 12.479 -2.191 1.00 0.46 H new ATOM 0 HB ILE A 49 2.511 10.757 -4.660 1.00 0.52 H new ATOM 0 HG12 ILE A 49 4.336 10.263 -3.162 1.00 0.63 H new ATOM 0 HG13 ILE A 49 4.914 11.144 -4.563 1.00 0.63 H new ATOM 0 HG21 ILE A 49 3.453 12.780 -5.726 1.00 0.61 H new ATOM 0 HG22 ILE A 49 1.770 13.018 -5.198 1.00 0.61 H new ATOM 0 HG23 ILE A 49 3.107 13.707 -4.247 1.00 0.61 H new ATOM 0 HD11 ILE A 49 5.971 11.976 -2.507 1.00 0.84 H new ATOM 0 HD12 ILE A 49 4.958 13.241 -3.243 1.00 0.84 H new ATOM 0 HD13 ILE A 49 4.372 12.347 -1.820 1.00 0.84 H new ATOM 769 N THR A 50 -0.244 11.034 -3.713 1.00 0.44 N ATOM 770 CA THR A 50 -1.592 11.211 -4.205 1.00 0.58 C ATOM 771 C THR A 50 -2.583 11.240 -3.027 1.00 0.44 C ATOM 772 O THR A 50 -3.122 12.295 -2.697 1.00 0.53 O ATOM 773 CB THR A 50 -1.791 10.111 -5.270 1.00 0.84 C ATOM 774 OG1 THR A 50 -1.443 10.645 -6.527 1.00 1.97 O ATOM 775 CG2 THR A 50 -3.175 9.506 -5.343 1.00 2.10 C ATOM 0 H THR A 50 0.095 10.079 -3.829 1.00 0.44 H new ATOM 0 HA THR A 50 -1.779 12.168 -4.692 1.00 0.58 H new ATOM 0 HB THR A 50 -1.146 9.285 -4.971 1.00 0.84 H new ATOM 0 HG1 THR A 50 -1.561 9.960 -7.218 1.00 1.97 H new ATOM 0 HG21 THR A 50 -3.199 8.746 -6.124 1.00 2.10 H new ATOM 0 HG22 THR A 50 -3.424 9.049 -4.385 1.00 2.10 H new ATOM 0 HG23 THR A 50 -3.901 10.286 -5.573 1.00 2.10 H new ATOM 783 N ASN A 51 -2.820 10.113 -2.355 1.00 0.38 N ATOM 784 CA ASN A 51 -3.734 10.001 -1.231 1.00 0.36 C ATOM 785 C ASN A 51 -2.933 9.874 0.063 1.00 0.43 C ATOM 786 O ASN A 51 -2.297 8.853 0.303 1.00 0.96 O ATOM 787 CB ASN A 51 -4.604 8.748 -1.408 1.00 0.66 C ATOM 788 CG ASN A 51 -5.836 9.014 -2.259 1.00 1.89 C ATOM 789 OD1 ASN A 51 -5.752 9.212 -3.463 1.00 3.19 O ATOM 790 ND2 ASN A 51 -7.015 9.035 -1.650 1.00 2.55 N ATOM 0 H ASN A 51 -2.365 9.230 -2.589 1.00 0.38 H new ATOM 0 HA ASN A 51 -4.367 10.887 -1.186 1.00 0.36 H new ATOM 0 HB2 ASN A 51 -4.010 7.959 -1.869 1.00 0.66 H new ATOM 0 HB3 ASN A 51 -4.914 8.383 -0.429 1.00 0.66 H new ATOM 0 HD21 ASN A 51 -7.863 9.218 -2.187 1.00 2.55 H new ATOM 0 HD22 ASN A 51 -7.073 8.868 -0.645 1.00 2.55 H new ATOM 797 N LYS A 52 -3.059 10.841 0.976 1.00 0.52 N ATOM 798 CA LYS A 52 -2.508 10.728 2.331 1.00 0.59 C ATOM 799 C LYS A 52 -3.367 9.809 3.222 1.00 0.50 C ATOM 800 O LYS A 52 -3.369 9.944 4.444 1.00 0.49 O ATOM 801 CB LYS A 52 -2.369 12.135 2.957 1.00 0.84 C ATOM 802 CG LYS A 52 -1.013 12.782 2.651 1.00 1.77 C ATOM 803 CD LYS A 52 -0.900 13.312 1.223 1.00 2.69 C ATOM 804 CE LYS A 52 0.547 13.741 0.991 1.00 3.81 C ATOM 805 NZ LYS A 52 0.742 14.224 -0.388 1.00 5.23 N ATOM 0 H LYS A 52 -3.543 11.721 0.799 1.00 0.52 H new ATOM 0 HA LYS A 52 -1.521 10.270 2.262 1.00 0.59 H new ATOM 0 HB2 LYS A 52 -3.167 12.776 2.582 1.00 0.84 H new ATOM 0 HB3 LYS A 52 -2.498 12.063 4.037 1.00 0.84 H new ATOM 0 HG2 LYS A 52 -0.845 13.602 3.349 1.00 1.77 H new ATOM 0 HG3 LYS A 52 -0.223 12.051 2.822 1.00 1.77 H new ATOM 0 HD2 LYS A 52 -1.189 12.542 0.507 1.00 2.69 H new ATOM 0 HD3 LYS A 52 -1.576 14.155 1.075 1.00 2.69 H new ATOM 0 HE2 LYS A 52 0.814 14.528 1.697 1.00 3.81 H new ATOM 0 HE3 LYS A 52 1.214 12.901 1.183 1.00 3.81 H new ATOM 0 HZ1 LYS A 52 1.758 14.348 -0.572 1.00 5.23 H new ATOM 0 HZ2 LYS A 52 0.351 13.530 -1.057 1.00 5.23 H new ATOM 0 HZ3 LYS A 52 0.254 15.135 -0.509 1.00 5.23 H new ATOM 819 N LYS A 53 -4.131 8.876 2.649 1.00 0.50 N ATOM 820 CA LYS A 53 -5.110 8.086 3.378 1.00 0.44 C ATOM 821 C LYS A 53 -4.928 6.646 2.966 1.00 0.44 C ATOM 822 O LYS A 53 -4.390 6.344 1.898 1.00 0.54 O ATOM 823 CB LYS A 53 -6.540 8.560 3.078 1.00 0.56 C ATOM 824 CG LYS A 53 -6.750 10.001 3.567 1.00 0.59 C ATOM 825 CD LYS A 53 -7.764 10.814 2.758 1.00 1.21 C ATOM 826 CE LYS A 53 -9.162 10.800 3.380 1.00 1.43 C ATOM 827 NZ LYS A 53 -9.177 11.490 4.688 1.00 2.31 N ATOM 0 H LYS A 53 -4.082 8.650 1.656 1.00 0.50 H new ATOM 0 HA LYS A 53 -4.958 8.199 4.451 1.00 0.44 H new ATOM 0 HB2 LYS A 53 -6.729 8.504 2.006 1.00 0.56 H new ATOM 0 HB3 LYS A 53 -7.257 7.898 3.564 1.00 0.56 H new ATOM 0 HG2 LYS A 53 -7.075 9.973 4.607 1.00 0.59 H new ATOM 0 HG3 LYS A 53 -5.791 10.520 3.547 1.00 0.59 H new ATOM 0 HD2 LYS A 53 -7.417 11.844 2.678 1.00 1.21 H new ATOM 0 HD3 LYS A 53 -7.817 10.416 1.745 1.00 1.21 H new ATOM 0 HE2 LYS A 53 -9.868 11.283 2.704 1.00 1.43 H new ATOM 0 HE3 LYS A 53 -9.496 9.770 3.506 1.00 1.43 H new ATOM 0 HZ1 LYS A 53 -10.091 11.969 4.817 1.00 2.31 H new ATOM 0 HZ2 LYS A 53 -9.040 10.795 5.449 1.00 2.31 H new ATOM 0 HZ3 LYS A 53 -8.411 12.193 4.719 1.00 2.31 H new ATOM 841 N CYS A 54 -5.384 5.755 3.831 1.00 0.36 N ATOM 842 CA CYS A 54 -5.192 4.342 3.589 1.00 0.31 C ATOM 843 C CYS A 54 -6.080 3.969 2.396 1.00 0.36 C ATOM 844 O CYS A 54 -7.231 4.391 2.344 1.00 0.45 O ATOM 845 CB CYS A 54 -5.614 3.625 4.865 1.00 0.37 C ATOM 846 SG CYS A 54 -5.432 1.826 4.694 1.00 0.57 S ATOM 0 H CYS A 54 -5.881 5.983 4.692 1.00 0.36 H new ATOM 0 HA CYS A 54 -4.164 4.069 3.353 1.00 0.31 H new ATOM 0 HB2 CYS A 54 -5.009 3.977 5.701 1.00 0.37 H new ATOM 0 HB3 CYS A 54 -6.651 3.868 5.097 1.00 0.37 H new ATOM 0 HG CYS A 54 -5.823 1.244 5.789 1.00 0.57 H new ATOM 851 N PRO A 55 -5.601 3.179 1.429 1.00 0.38 N ATOM 852 CA PRO A 55 -6.383 2.809 0.263 1.00 0.51 C ATOM 853 C PRO A 55 -7.509 1.843 0.636 1.00 0.55 C ATOM 854 O PRO A 55 -8.540 1.806 -0.034 1.00 0.72 O ATOM 855 CB PRO A 55 -5.367 2.163 -0.680 1.00 0.60 C ATOM 856 CG PRO A 55 -4.407 1.491 0.288 1.00 0.62 C ATOM 857 CD PRO A 55 -4.312 2.517 1.408 1.00 0.39 C ATOM 0 HA PRO A 55 -6.882 3.662 -0.197 1.00 0.51 H new ATOM 0 HB2 PRO A 55 -5.836 1.444 -1.352 1.00 0.60 H new ATOM 0 HB3 PRO A 55 -4.864 2.902 -1.304 1.00 0.60 H new ATOM 0 HG2 PRO A 55 -4.790 0.534 0.643 1.00 0.62 H new ATOM 0 HG3 PRO A 55 -3.437 1.296 -0.169 1.00 0.62 H new ATOM 0 HD2 PRO A 55 -4.100 2.038 2.364 1.00 0.39 H new ATOM 0 HD3 PRO A 55 -3.507 3.228 1.223 1.00 0.39 H new ATOM 865 N ILE A 56 -7.309 1.043 1.689 1.00 0.47 N ATOM 866 CA ILE A 56 -8.300 0.092 2.163 1.00 0.52 C ATOM 867 C ILE A 56 -9.173 0.811 3.183 1.00 0.60 C ATOM 868 O ILE A 56 -10.328 1.118 2.904 1.00 0.77 O ATOM 869 CB ILE A 56 -7.613 -1.166 2.710 1.00 0.48 C ATOM 870 CG1 ILE A 56 -7.021 -1.913 1.500 1.00 0.55 C ATOM 871 CG2 ILE A 56 -8.607 -2.076 3.448 1.00 0.49 C ATOM 872 CD1 ILE A 56 -5.971 -2.928 1.926 1.00 1.10 C ATOM 0 H ILE A 56 -6.447 1.043 2.234 1.00 0.47 H new ATOM 0 HA ILE A 56 -8.942 -0.262 1.356 1.00 0.52 H new ATOM 0 HB ILE A 56 -6.842 -0.887 3.428 1.00 0.48 H new ATOM 0 HG12 ILE A 56 -7.820 -2.420 0.959 1.00 0.55 H new ATOM 0 HG13 ILE A 56 -6.575 -1.195 0.811 1.00 0.55 H new ATOM 0 HG21 ILE A 56 -8.085 -2.957 3.822 1.00 0.49 H new ATOM 0 HG22 ILE A 56 -9.046 -1.532 4.284 1.00 0.49 H new ATOM 0 HG23 ILE A 56 -9.396 -2.385 2.762 1.00 0.49 H new ATOM 0 HD11 ILE A 56 -5.576 -3.435 1.045 1.00 1.10 H new ATOM 0 HD12 ILE A 56 -5.160 -2.417 2.444 1.00 1.10 H new ATOM 0 HD13 ILE A 56 -6.423 -3.661 2.594 1.00 1.10 H new ATOM 884 N CYS A 57 -8.618 1.092 4.365 1.00 0.54 N ATOM 885 CA CYS A 57 -9.391 1.600 5.485 1.00 0.61 C ATOM 886 C CYS A 57 -9.818 3.065 5.274 1.00 0.55 C ATOM 887 O CYS A 57 -10.709 3.536 5.973 1.00 0.59 O ATOM 888 CB CYS A 57 -8.621 1.343 6.798 1.00 0.68 C ATOM 889 SG CYS A 57 -6.899 1.942 6.835 1.00 0.63 S ATOM 0 H CYS A 57 -7.625 0.972 4.565 1.00 0.54 H new ATOM 0 HA CYS A 57 -10.333 1.057 5.557 1.00 0.61 H new ATOM 0 HB2 CYS A 57 -9.167 1.813 7.616 1.00 0.68 H new ATOM 0 HB3 CYS A 57 -8.617 0.270 6.992 1.00 0.68 H new ATOM 0 HG CYS A 57 -6.360 1.787 5.662 1.00 0.63 H new ATOM 894 N ARG A 58 -9.264 3.778 4.281 1.00 0.52 N ATOM 895 CA ARG A 58 -9.774 5.074 3.806 1.00 0.56 C ATOM 896 C ARG A 58 -9.647 6.198 4.822 1.00 0.57 C ATOM 897 O ARG A 58 -10.252 7.254 4.642 1.00 0.79 O ATOM 898 CB ARG A 58 -11.208 4.898 3.259 1.00 0.68 C ATOM 899 CG ARG A 58 -11.272 5.089 1.743 1.00 1.02 C ATOM 900 CD ARG A 58 -10.172 4.274 1.047 1.00 3.26 C ATOM 901 NE ARG A 58 -10.561 3.775 -0.279 1.00 4.36 N ATOM 902 CZ ARG A 58 -10.990 4.490 -1.326 1.00 4.54 C ATOM 903 NH1 ARG A 58 -11.035 5.820 -1.263 1.00 4.18 N ATOM 904 NH2 ARG A 58 -11.375 3.870 -2.441 1.00 5.61 N ATOM 0 H ARG A 58 -8.435 3.465 3.777 1.00 0.52 H new ATOM 0 HA ARG A 58 -9.134 5.402 2.987 1.00 0.56 H new ATOM 0 HB2 ARG A 58 -11.574 3.903 3.515 1.00 0.68 H new ATOM 0 HB3 ARG A 58 -11.871 5.615 3.743 1.00 0.68 H new ATOM 0 HG2 ARG A 58 -12.250 4.780 1.373 1.00 1.02 H new ATOM 0 HG3 ARG A 58 -11.158 6.145 1.499 1.00 1.02 H new ATOM 0 HD2 ARG A 58 -9.281 4.894 0.946 1.00 3.26 H new ATOM 0 HD3 ARG A 58 -9.902 3.428 1.680 1.00 3.26 H new ATOM 0 HE ARG A 58 -10.497 2.767 -0.418 1.00 4.36 H new ATOM 0 HH11 ARG A 58 -10.741 6.301 -0.413 1.00 4.18 H new ATOM 0 HH12 ARG A 58 -11.363 6.358 -2.065 1.00 4.18 H new ATOM 0 HH21 ARG A 58 -11.343 2.852 -2.496 1.00 5.61 H new ATOM 0 HH22 ARG A 58 -11.702 4.413 -3.240 1.00 5.61 H new ATOM 918 N VAL A 59 -8.768 6.039 5.807 1.00 0.42 N ATOM 919 CA VAL A 59 -8.532 7.075 6.796 1.00 0.44 C ATOM 920 C VAL A 59 -7.127 7.597 6.674 1.00 0.41 C ATOM 921 O VAL A 59 -6.216 6.881 6.278 1.00 0.37 O ATOM 922 CB VAL A 59 -8.777 6.577 8.216 1.00 0.47 C ATOM 923 CG1 VAL A 59 -10.019 5.702 8.244 1.00 0.52 C ATOM 924 CG2 VAL A 59 -7.606 5.803 8.822 1.00 0.45 C ATOM 0 H VAL A 59 -8.207 5.197 5.938 1.00 0.42 H new ATOM 0 HA VAL A 59 -9.241 7.879 6.600 1.00 0.44 H new ATOM 0 HB VAL A 59 -8.906 7.470 8.827 1.00 0.47 H new ATOM 0 HG11 VAL A 59 -10.192 5.348 9.260 1.00 0.52 H new ATOM 0 HG12 VAL A 59 -10.880 6.282 7.911 1.00 0.52 H new ATOM 0 HG13 VAL A 59 -9.878 4.848 7.581 1.00 0.52 H new ATOM 0 HG21 VAL A 59 -7.864 5.485 9.832 1.00 0.45 H new ATOM 0 HG22 VAL A 59 -7.393 4.927 8.209 1.00 0.45 H new ATOM 0 HG23 VAL A 59 -6.725 6.444 8.857 1.00 0.45 H new ATOM 934 N ASP A 60 -6.928 8.842 7.053 1.00 0.45 N ATOM 935 CA ASP A 60 -5.625 9.437 7.064 1.00 0.42 C ATOM 936 C ASP A 60 -4.847 8.682 8.121 1.00 0.40 C ATOM 937 O ASP A 60 -5.312 8.549 9.248 1.00 0.49 O ATOM 938 CB ASP A 60 -5.729 10.929 7.421 1.00 0.49 C ATOM 939 CG ASP A 60 -6.888 11.625 6.700 1.00 0.58 C ATOM 940 OD1 ASP A 60 -8.049 11.376 7.104 1.00 1.68 O ATOM 941 OD2 ASP A 60 -6.687 12.272 5.648 1.00 1.60 O ATOM 0 H ASP A 60 -7.674 9.465 7.362 1.00 0.45 H new ATOM 0 HA ASP A 60 -5.136 9.378 6.091 1.00 0.42 H new ATOM 0 HB2 ASP A 60 -5.860 11.033 8.498 1.00 0.49 H new ATOM 0 HB3 ASP A 60 -4.794 11.427 7.164 1.00 0.49 H new ATOM 946 N ILE A 61 -3.697 8.130 7.751 1.00 0.36 N ATOM 947 CA ILE A 61 -2.894 7.351 8.666 1.00 0.44 C ATOM 948 C ILE A 61 -2.460 8.193 9.875 1.00 0.56 C ATOM 949 O ILE A 61 -2.195 7.666 10.953 1.00 0.72 O ATOM 950 CB ILE A 61 -1.716 6.763 7.893 1.00 0.48 C ATOM 951 CG1 ILE A 61 -2.236 6.003 6.659 1.00 0.58 C ATOM 952 CG2 ILE A 61 -0.954 5.816 8.808 1.00 0.62 C ATOM 953 CD1 ILE A 61 -1.902 6.765 5.381 1.00 0.61 C ATOM 0 H ILE A 61 -3.303 8.213 6.814 1.00 0.36 H new ATOM 0 HA ILE A 61 -3.478 6.528 9.079 1.00 0.44 H new ATOM 0 HB ILE A 61 -1.052 7.560 7.559 1.00 0.48 H new ATOM 0 HG12 ILE A 61 -1.791 5.009 6.623 1.00 0.58 H new ATOM 0 HG13 ILE A 61 -3.315 5.867 6.737 1.00 0.58 H new ATOM 0 HG21 ILE A 61 -0.109 5.389 8.267 1.00 0.62 H new ATOM 0 HG22 ILE A 61 -0.589 6.364 9.677 1.00 0.62 H new ATOM 0 HG23 ILE A 61 -1.617 5.015 9.136 1.00 0.62 H new ATOM 0 HD11 ILE A 61 -2.277 6.213 4.519 1.00 0.61 H new ATOM 0 HD12 ILE A 61 -2.368 7.750 5.412 1.00 0.61 H new ATOM 0 HD13 ILE A 61 -0.821 6.878 5.297 1.00 0.61 H new