USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 369 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 CYS SG : rot 178:sc= 1.18 USER MOD Set 1.2: A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 37 HIS : no HD1:sc= -0.384 K(o=-12,f=-14) USER MOD Set 1.4: A 54 CYS SG : rot -178:sc= -3.36! USER MOD Set 1.5: A 57 CYS SG : rot -20:sc= -9.04! USER MOD Set 2.1: A 17 CYS SG : rot -150:sc= 0.913 USER MOD Set 2.2: A 20 CYS SG : rot 33:sc= -3.03! USER MOD Set 2.3: A 40 HIS : no HD1:sc= -0.277 K(o=-7.4,f=-8.1) USER MOD Set 2.4: A 43 CYS SG : rot 130:sc= -5.02! USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -82:sc= 1.77 USER MOD Single : A 22 SER OG : rot 26:sc= 0.697 USER MOD Single : A 41 GLN : amide:sc= -0.202 X(o=-0.2,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.091) USER MOD Single : A 50 THR OG1 : rot -77:sc= 0.524 USER MOD Single : A 51 ASN : amide:sc= -0.128 X(o=-0.13,f=-0.13) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -143:sc= 0.719 (180deg=-1.11!) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.066 -8.501 3.976 1.00 0.79 N ATOM 186 CA GLU A 14 -0.723 -8.128 2.616 1.00 0.63 C ATOM 187 C GLU A 14 -1.701 -8.765 1.630 1.00 0.76 C ATOM 188 O GLU A 14 -1.911 -9.977 1.623 1.00 1.21 O ATOM 189 CB GLU A 14 0.735 -8.453 2.256 1.00 1.08 C ATOM 190 CG GLU A 14 1.190 -9.914 2.378 1.00 1.71 C ATOM 191 CD GLU A 14 2.517 -10.129 1.641 1.00 2.38 C ATOM 192 OE1 GLU A 14 3.415 -9.265 1.774 1.00 3.23 O ATOM 193 OE2 GLU A 14 2.608 -11.138 0.906 1.00 3.14 O ATOM 0 HA GLU A 14 -0.812 -7.044 2.546 1.00 0.63 H new ATOM 0 HB2 GLU A 14 0.906 -8.133 1.228 1.00 1.08 H new ATOM 0 HB3 GLU A 14 1.381 -7.846 2.891 1.00 1.08 H new ATOM 0 HG2 GLU A 14 1.305 -10.178 3.429 1.00 1.71 H new ATOM 0 HG3 GLU A 14 0.427 -10.574 1.965 1.00 1.71 H new ATOM 200 N GLU A 15 -2.333 -7.934 0.806 1.00 0.82 N ATOM 201 CA GLU A 15 -3.277 -8.393 -0.181 1.00 1.06 C ATOM 202 C GLU A 15 -2.981 -7.758 -1.537 1.00 1.04 C ATOM 203 O GLU A 15 -1.978 -7.069 -1.722 1.00 2.16 O ATOM 204 CB GLU A 15 -4.720 -8.146 0.300 1.00 1.53 C ATOM 205 CG GLU A 15 -5.503 -9.465 0.302 1.00 1.74 C ATOM 206 CD GLU A 15 -7.009 -9.211 0.319 1.00 2.46 C ATOM 207 OE1 GLU A 15 -7.532 -8.925 -0.782 1.00 3.32 O ATOM 208 OE2 GLU A 15 -7.609 -9.300 1.412 1.00 3.22 O ATOM 0 H GLU A 15 -2.197 -6.923 0.812 1.00 0.82 H new ATOM 0 HA GLU A 15 -3.172 -9.470 -0.312 1.00 1.06 H new ATOM 0 HB2 GLU A 15 -4.710 -7.717 1.302 1.00 1.53 H new ATOM 0 HB3 GLU A 15 -5.211 -7.423 -0.351 1.00 1.53 H new ATOM 0 HG2 GLU A 15 -5.240 -10.049 -0.580 1.00 1.74 H new ATOM 0 HG3 GLU A 15 -5.221 -10.057 1.173 1.00 1.74 H new ATOM 215 N LYS A 16 -3.857 -8.022 -2.507 1.00 1.06 N ATOM 216 CA LYS A 16 -3.772 -7.505 -3.859 1.00 0.95 C ATOM 217 C LYS A 16 -3.564 -5.988 -3.828 1.00 0.85 C ATOM 218 O LYS A 16 -4.346 -5.274 -3.201 1.00 1.08 O ATOM 219 CB LYS A 16 -5.064 -7.938 -4.570 1.00 1.10 C ATOM 220 CG LYS A 16 -5.360 -7.227 -5.895 1.00 2.34 C ATOM 221 CD LYS A 16 -6.527 -6.249 -5.745 1.00 3.65 C ATOM 222 CE LYS A 16 -6.884 -5.681 -7.119 1.00 5.23 C ATOM 223 NZ LYS A 16 -8.090 -4.831 -7.057 1.00 6.34 N ATOM 0 H LYS A 16 -4.669 -8.622 -2.361 1.00 1.06 H new ATOM 0 HA LYS A 16 -2.917 -7.900 -4.408 1.00 0.95 H new ATOM 0 HB2 LYS A 16 -5.013 -9.011 -4.757 1.00 1.10 H new ATOM 0 HB3 LYS A 16 -5.903 -7.772 -3.894 1.00 1.10 H new ATOM 0 HG2 LYS A 16 -4.472 -6.690 -6.230 1.00 2.34 H new ATOM 0 HG3 LYS A 16 -5.595 -7.964 -6.663 1.00 2.34 H new ATOM 0 HD2 LYS A 16 -7.389 -6.756 -5.312 1.00 3.65 H new ATOM 0 HD3 LYS A 16 -6.256 -5.442 -5.064 1.00 3.65 H new ATOM 0 HE2 LYS A 16 -6.046 -5.098 -7.502 1.00 5.23 H new ATOM 0 HE3 LYS A 16 -7.050 -6.499 -7.820 1.00 5.23 H new ATOM 0 HZ1 LYS A 16 -8.304 -4.462 -8.006 1.00 6.34 H new ATOM 0 HZ2 LYS A 16 -8.895 -5.394 -6.715 1.00 6.34 H new ATOM 0 HZ3 LYS A 16 -7.922 -4.037 -6.407 1.00 6.34 H new ATOM 237 N CYS A 17 -2.524 -5.492 -4.511 1.00 0.61 N ATOM 238 CA CYS A 17 -2.193 -4.086 -4.507 1.00 0.46 C ATOM 239 C CYS A 17 -3.385 -3.332 -5.087 1.00 0.52 C ATOM 240 O CYS A 17 -3.927 -3.659 -6.145 1.00 0.72 O ATOM 241 CB CYS A 17 -0.935 -3.816 -5.341 1.00 0.41 C ATOM 242 SG CYS A 17 -0.049 -2.284 -4.889 1.00 0.31 S ATOM 0 H CYS A 17 -1.897 -6.064 -5.077 1.00 0.61 H new ATOM 0 HA CYS A 17 -1.984 -3.754 -3.490 1.00 0.46 H new ATOM 0 HB2 CYS A 17 -0.254 -4.661 -5.234 1.00 0.41 H new ATOM 0 HB3 CYS A 17 -1.215 -3.763 -6.393 1.00 0.41 H new ATOM 0 HG CYS A 17 0.546 -1.801 -5.939 1.00 0.31 H new ATOM 247 N THR A 18 -3.786 -2.291 -4.385 1.00 0.50 N ATOM 248 CA THR A 18 -4.906 -1.472 -4.789 1.00 0.58 C ATOM 249 C THR A 18 -4.399 -0.360 -5.679 1.00 0.35 C ATOM 250 O THR A 18 -5.062 0.025 -6.635 1.00 0.38 O ATOM 251 CB THR A 18 -5.610 -0.911 -3.560 1.00 1.02 C ATOM 252 OG1 THR A 18 -4.682 -0.293 -2.698 1.00 3.12 O ATOM 253 CG2 THR A 18 -6.325 -2.025 -2.794 1.00 1.55 C ATOM 0 H THR A 18 -3.342 -1.991 -3.517 1.00 0.50 H new ATOM 0 HA THR A 18 -5.629 -2.071 -5.344 1.00 0.58 H new ATOM 0 HB THR A 18 -6.339 -0.176 -3.901 1.00 1.02 H new ATOM 0 HG1 THR A 18 -4.249 -0.974 -2.141 1.00 3.12 H new ATOM 0 HG21 THR A 18 -6.822 -1.604 -1.920 1.00 1.55 H new ATOM 0 HG22 THR A 18 -7.066 -2.494 -3.441 1.00 1.55 H new ATOM 0 HG23 THR A 18 -5.598 -2.771 -2.474 1.00 1.55 H new ATOM 261 N ILE A 19 -3.209 0.151 -5.367 1.00 0.28 N ATOM 262 CA ILE A 19 -2.600 1.232 -6.097 1.00 0.34 C ATOM 263 C ILE A 19 -2.239 0.742 -7.488 1.00 0.35 C ATOM 264 O ILE A 19 -2.474 1.441 -8.467 1.00 0.46 O ATOM 265 CB ILE A 19 -1.396 1.744 -5.299 1.00 0.38 C ATOM 266 CG1 ILE A 19 -1.898 2.408 -4.006 1.00 0.43 C ATOM 267 CG2 ILE A 19 -0.584 2.751 -6.108 1.00 0.52 C ATOM 268 CD1 ILE A 19 -1.657 1.533 -2.782 1.00 0.49 C ATOM 0 H ILE A 19 -2.644 -0.187 -4.588 1.00 0.28 H new ATOM 0 HA ILE A 19 -3.282 2.073 -6.224 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.749 0.899 -5.065 1.00 0.38 H new ATOM 0 HG12 ILE A 19 -1.395 3.365 -3.872 1.00 0.43 H new ATOM 0 HG13 ILE A 19 -2.964 2.618 -4.097 1.00 0.43 H new ATOM 0 HG21 ILE A 19 0.263 3.096 -5.515 1.00 0.52 H new ATOM 0 HG22 ILE A 19 -0.220 2.277 -7.019 1.00 0.52 H new ATOM 0 HG23 ILE A 19 -1.214 3.601 -6.369 1.00 0.52 H new ATOM 0 HD11 ILE A 19 -2.027 2.042 -1.892 1.00 0.49 H new ATOM 0 HD12 ILE A 19 -2.182 0.586 -2.903 1.00 0.49 H new ATOM 0 HD13 ILE A 19 -0.589 1.345 -2.674 1.00 0.49 H new ATOM 280 N CYS A 20 -1.714 -0.483 -7.580 1.00 0.32 N ATOM 281 CA CYS A 20 -1.423 -1.054 -8.885 1.00 0.42 C ATOM 282 C CYS A 20 -2.664 -1.740 -9.478 1.00 0.34 C ATOM 283 O CYS A 20 -2.547 -2.420 -10.493 1.00 0.42 O ATOM 284 CB CYS A 20 -0.261 -2.047 -8.796 1.00 0.61 C ATOM 285 SG CYS A 20 1.230 -1.274 -8.095 1.00 0.90 S ATOM 0 H CYS A 20 -1.489 -1.081 -6.785 1.00 0.32 H new ATOM 0 HA CYS A 20 -1.134 -0.238 -9.547 1.00 0.42 H new ATOM 0 HB2 CYS A 20 -0.555 -2.897 -8.180 1.00 0.61 H new ATOM 0 HB3 CYS A 20 -0.037 -2.436 -9.789 1.00 0.61 H new ATOM 0 HG CYS A 20 0.883 -0.374 -7.223 1.00 0.90 H new ATOM 290 N LEU A 21 -3.839 -1.605 -8.841 1.00 0.30 N ATOM 291 CA LEU A 21 -5.080 -2.293 -9.197 1.00 0.38 C ATOM 292 C LEU A 21 -4.878 -3.755 -9.622 1.00 0.49 C ATOM 293 O LEU A 21 -5.582 -4.271 -10.487 1.00 0.79 O ATOM 294 CB LEU A 21 -5.876 -1.458 -10.200 1.00 0.45 C ATOM 295 CG LEU A 21 -6.885 -0.540 -9.489 1.00 0.55 C ATOM 296 CD1 LEU A 21 -6.442 0.916 -9.551 1.00 0.71 C ATOM 297 CD2 LEU A 21 -8.259 -0.730 -10.124 1.00 0.74 C ATOM 0 H LEU A 21 -3.949 -0.990 -8.035 1.00 0.30 H new ATOM 0 HA LEU A 21 -5.682 -2.378 -8.292 1.00 0.38 H new ATOM 0 HB2 LEU A 21 -5.192 -0.856 -10.798 1.00 0.45 H new ATOM 0 HB3 LEU A 21 -6.404 -2.118 -10.888 1.00 0.45 H new ATOM 0 HG LEU A 21 -6.938 -0.809 -8.434 1.00 0.55 H new ATOM 0 HD11 LEU A 21 -7.174 1.541 -9.040 1.00 0.71 H new ATOM 0 HD12 LEU A 21 -5.472 1.022 -9.065 1.00 0.71 H new ATOM 0 HD13 LEU A 21 -6.362 1.228 -10.592 1.00 0.71 H new ATOM 0 HD21 LEU A 21 -8.982 -0.083 -9.627 1.00 0.74 H new ATOM 0 HD22 LEU A 21 -8.209 -0.473 -11.182 1.00 0.74 H new ATOM 0 HD23 LEU A 21 -8.569 -1.770 -10.017 1.00 0.74 H new ATOM 309 N SER A 22 -3.947 -4.463 -8.989 1.00 0.44 N ATOM 310 CA SER A 22 -3.566 -5.818 -9.368 1.00 0.51 C ATOM 311 C SER A 22 -2.813 -6.482 -8.224 1.00 0.49 C ATOM 312 O SER A 22 -2.324 -5.812 -7.318 1.00 0.41 O ATOM 313 CB SER A 22 -2.685 -5.789 -10.622 1.00 0.60 C ATOM 314 OG SER A 22 -3.494 -5.683 -11.774 1.00 1.65 O ATOM 0 H SER A 22 -3.429 -4.105 -8.187 1.00 0.44 H new ATOM 0 HA SER A 22 -4.468 -6.390 -9.584 1.00 0.51 H new ATOM 0 HB2 SER A 22 -1.995 -4.947 -10.573 1.00 0.60 H new ATOM 0 HB3 SER A 22 -2.080 -6.694 -10.673 1.00 0.60 H new ATOM 0 HG SER A 22 -4.340 -5.246 -11.541 1.00 1.65 H new ATOM 320 N ILE A 23 -2.749 -7.813 -8.242 1.00 0.63 N ATOM 321 CA ILE A 23 -2.063 -8.593 -7.236 1.00 0.69 C ATOM 322 C ILE A 23 -0.606 -8.152 -7.125 1.00 0.64 C ATOM 323 O ILE A 23 -0.003 -7.715 -8.102 1.00 0.65 O ATOM 324 CB ILE A 23 -2.199 -10.090 -7.541 1.00 0.81 C ATOM 325 CG1 ILE A 23 -2.128 -10.387 -9.045 1.00 0.99 C ATOM 326 CG2 ILE A 23 -3.454 -10.641 -6.848 1.00 1.01 C ATOM 327 CD1 ILE A 23 -3.489 -10.637 -9.690 1.00 2.87 C ATOM 0 H ILE A 23 -3.182 -8.380 -8.971 1.00 0.63 H new ATOM 0 HA ILE A 23 -2.526 -8.418 -6.265 1.00 0.69 H new ATOM 0 HB ILE A 23 -1.343 -10.622 -7.127 1.00 0.81 H new ATOM 0 HG12 ILE A 23 -1.646 -9.549 -9.549 1.00 0.99 H new ATOM 0 HG13 ILE A 23 -1.496 -11.260 -9.204 1.00 0.99 H new ATOM 0 HG21 ILE A 23 -3.552 -11.705 -7.064 1.00 1.01 H new ATOM 0 HG22 ILE A 23 -3.368 -10.496 -5.771 1.00 1.01 H new ATOM 0 HG23 ILE A 23 -4.334 -10.114 -7.216 1.00 1.01 H new ATOM 0 HD11 ILE A 23 -3.356 -10.840 -10.753 1.00 2.87 H new ATOM 0 HD12 ILE A 23 -3.965 -11.494 -9.214 1.00 2.87 H new ATOM 0 HD13 ILE A 23 -4.118 -9.756 -9.564 1.00 2.87 H new ATOM 339 N LEU A 24 -0.058 -8.246 -5.912 1.00 0.66 N ATOM 340 CA LEU A 24 1.354 -8.028 -5.687 1.00 0.65 C ATOM 341 C LEU A 24 2.181 -9.104 -6.383 1.00 0.82 C ATOM 342 O LEU A 24 1.662 -10.119 -6.846 1.00 0.92 O ATOM 343 CB LEU A 24 1.632 -8.025 -4.177 1.00 0.71 C ATOM 344 CG LEU A 24 1.426 -6.658 -3.516 1.00 0.53 C ATOM 345 CD1 LEU A 24 1.706 -6.752 -2.018 1.00 0.62 C ATOM 346 CD2 LEU A 24 2.342 -5.580 -4.099 1.00 0.55 C ATOM 0 H LEU A 24 -0.585 -8.474 -5.069 1.00 0.66 H new ATOM 0 HA LEU A 24 1.640 -7.063 -6.107 1.00 0.65 H new ATOM 0 HB2 LEU A 24 0.980 -8.754 -3.695 1.00 0.71 H new ATOM 0 HB3 LEU A 24 2.658 -8.351 -4.005 1.00 0.71 H new ATOM 0 HG LEU A 24 0.390 -6.377 -3.707 1.00 0.53 H new ATOM 0 HD11 LEU A 24 1.557 -5.775 -1.558 1.00 0.62 H new ATOM 0 HD12 LEU A 24 1.026 -7.474 -1.565 1.00 0.62 H new ATOM 0 HD13 LEU A 24 2.735 -7.074 -1.860 1.00 0.62 H new ATOM 0 HD21 LEU A 24 2.155 -4.632 -3.595 1.00 0.55 H new ATOM 0 HD22 LEU A 24 3.383 -5.869 -3.953 1.00 0.55 H new ATOM 0 HD23 LEU A 24 2.142 -5.470 -5.165 1.00 0.55 H new ATOM 410 N ASP A 29 11.542 -4.811 -2.970 1.00 0.41 N ATOM 411 CA ASP A 29 11.247 -4.731 -1.549 1.00 0.39 C ATOM 412 C ASP A 29 9.908 -4.024 -1.373 1.00 0.42 C ATOM 413 O ASP A 29 9.728 -2.903 -1.852 1.00 0.77 O ATOM 414 CB ASP A 29 12.363 -3.984 -0.808 1.00 0.58 C ATOM 415 CG ASP A 29 12.550 -4.566 0.590 1.00 1.07 C ATOM 416 OD1 ASP A 29 13.152 -5.655 0.683 1.00 2.01 O ATOM 417 OD2 ASP A 29 12.076 -3.925 1.554 1.00 1.92 O ATOM 0 HA ASP A 29 11.189 -5.733 -1.125 1.00 0.39 H new ATOM 0 HB2 ASP A 29 13.295 -4.059 -1.368 1.00 0.58 H new ATOM 0 HB3 ASP A 29 12.117 -2.924 -0.739 1.00 0.58 H new ATOM 422 N VAL A 30 8.948 -4.668 -0.715 1.00 0.39 N ATOM 423 CA VAL A 30 7.647 -4.065 -0.466 1.00 0.35 C ATOM 424 C VAL A 30 7.670 -3.251 0.831 1.00 0.35 C ATOM 425 O VAL A 30 8.680 -3.227 1.533 1.00 0.43 O ATOM 426 CB VAL A 30 6.555 -5.132 -0.449 1.00 0.37 C ATOM 427 CG1 VAL A 30 6.244 -5.617 -1.862 1.00 0.49 C ATOM 428 CG2 VAL A 30 6.913 -6.290 0.463 1.00 0.44 C ATOM 0 H VAL A 30 9.050 -5.613 -0.344 1.00 0.39 H new ATOM 0 HA VAL A 30 7.418 -3.376 -1.279 1.00 0.35 H new ATOM 0 HB VAL A 30 5.654 -4.671 -0.044 1.00 0.37 H new ATOM 0 HG11 VAL A 30 5.463 -6.376 -1.822 1.00 0.49 H new ATOM 0 HG12 VAL A 30 5.903 -4.778 -2.468 1.00 0.49 H new ATOM 0 HG13 VAL A 30 7.143 -6.044 -2.306 1.00 0.49 H new ATOM 0 HG21 VAL A 30 6.110 -7.027 0.447 1.00 0.44 H new ATOM 0 HG22 VAL A 30 7.838 -6.753 0.118 1.00 0.44 H new ATOM 0 HG23 VAL A 30 7.049 -5.923 1.480 1.00 0.44 H new ATOM 438 N ARG A 31 6.569 -2.569 1.170 1.00 0.30 N ATOM 439 CA ARG A 31 6.486 -1.824 2.422 1.00 0.36 C ATOM 440 C ARG A 31 5.039 -1.617 2.852 1.00 0.33 C ATOM 441 O ARG A 31 4.164 -1.384 2.025 1.00 0.35 O ATOM 442 CB ARG A 31 7.204 -0.472 2.292 1.00 0.41 C ATOM 443 CG ARG A 31 8.146 -0.174 3.464 1.00 0.62 C ATOM 444 CD ARG A 31 9.325 -1.152 3.419 1.00 1.47 C ATOM 445 NE ARG A 31 10.363 -0.849 4.408 1.00 1.92 N ATOM 446 CZ ARG A 31 11.448 -1.619 4.549 1.00 2.70 C ATOM 447 NH1 ARG A 31 11.628 -2.667 3.751 1.00 3.37 N ATOM 448 NH2 ARG A 31 12.352 -1.342 5.490 1.00 3.12 N ATOM 0 H ARG A 31 5.729 -2.521 0.594 1.00 0.30 H new ATOM 0 HA ARG A 31 6.982 -2.414 3.193 1.00 0.36 H new ATOM 0 HB2 ARG A 31 7.774 -0.459 1.363 1.00 0.41 H new ATOM 0 HB3 ARG A 31 6.460 0.322 2.221 1.00 0.41 H new ATOM 0 HG2 ARG A 31 8.507 0.853 3.405 1.00 0.62 H new ATOM 0 HG3 ARG A 31 7.613 -0.271 4.410 1.00 0.62 H new ATOM 0 HD2 ARG A 31 8.956 -2.164 3.587 1.00 1.47 H new ATOM 0 HD3 ARG A 31 9.766 -1.135 2.422 1.00 1.47 H new ATOM 0 HE ARG A 31 10.255 -0.029 5.005 1.00 1.92 H new ATOM 0 HH11 ARG A 31 10.939 -2.884 3.031 1.00 3.37 H new ATOM 0 HH12 ARG A 31 12.455 -3.254 3.859 1.00 3.37 H new ATOM 0 HH21 ARG A 31 12.218 -0.540 6.106 1.00 3.12 H new ATOM 0 HH22 ARG A 31 13.178 -1.932 5.594 1.00 3.12 H new ATOM 462 N ARG A 32 4.781 -1.667 4.159 1.00 0.38 N ATOM 463 CA ARG A 32 3.448 -1.478 4.694 1.00 0.39 C ATOM 464 C ARG A 32 3.256 -0.059 5.191 1.00 0.39 C ATOM 465 O ARG A 32 4.208 0.559 5.663 1.00 0.49 O ATOM 466 CB ARG A 32 3.154 -2.542 5.761 1.00 0.58 C ATOM 467 CG ARG A 32 4.112 -2.562 6.962 1.00 0.74 C ATOM 468 CD ARG A 32 4.681 -3.976 7.142 1.00 1.28 C ATOM 469 NE ARG A 32 5.603 -4.051 8.288 1.00 1.69 N ATOM 470 CZ ARG A 32 5.270 -4.394 9.541 1.00 2.01 C ATOM 471 NH1 ARG A 32 4.016 -4.695 9.852 1.00 3.09 N ATOM 472 NH2 ARG A 32 6.202 -4.434 10.494 1.00 2.42 N ATOM 0 H ARG A 32 5.493 -1.840 4.868 1.00 0.38 H new ATOM 0 HA ARG A 32 2.715 -1.615 3.899 1.00 0.39 H new ATOM 0 HB2 ARG A 32 2.140 -2.389 6.131 1.00 0.58 H new ATOM 0 HB3 ARG A 32 3.176 -3.523 5.286 1.00 0.58 H new ATOM 0 HG2 ARG A 32 4.922 -1.850 6.806 1.00 0.74 H new ATOM 0 HG3 ARG A 32 3.586 -2.253 7.865 1.00 0.74 H new ATOM 0 HD2 ARG A 32 3.863 -4.682 7.286 1.00 1.28 H new ATOM 0 HD3 ARG A 32 5.204 -4.276 6.234 1.00 1.28 H new ATOM 0 HE ARG A 32 6.581 -3.822 8.113 1.00 1.69 H new ATOM 0 HH11 ARG A 32 3.292 -4.667 9.134 1.00 3.09 H new ATOM 0 HH12 ARG A 32 3.776 -4.954 10.809 1.00 3.09 H new ATOM 0 HH21 ARG A 32 7.170 -4.203 10.271 1.00 2.42 H new ATOM 0 HH22 ARG A 32 5.947 -4.695 11.446 1.00 2.42 H new ATOM 486 N LEU A 33 2.036 0.467 5.053 1.00 0.34 N ATOM 487 CA LEU A 33 1.749 1.788 5.593 1.00 0.35 C ATOM 488 C LEU A 33 1.652 1.640 7.106 1.00 0.40 C ATOM 489 O LEU A 33 1.217 0.594 7.588 1.00 0.47 O ATOM 490 CB LEU A 33 0.467 2.443 5.049 1.00 0.41 C ATOM 491 CG LEU A 33 0.023 1.989 3.666 1.00 0.43 C ATOM 492 CD1 LEU A 33 -0.916 0.784 3.755 1.00 0.90 C ATOM 493 CD2 LEU A 33 -0.657 3.143 2.932 1.00 0.86 C ATOM 0 H LEU A 33 1.254 0.010 4.585 1.00 0.34 H new ATOM 0 HA LEU A 33 2.554 2.454 5.284 1.00 0.35 H new ATOM 0 HB2 LEU A 33 -0.343 2.248 5.751 1.00 0.41 H new ATOM 0 HB3 LEU A 33 0.616 3.523 5.025 1.00 0.41 H new ATOM 0 HG LEU A 33 0.906 1.682 3.106 1.00 0.43 H new ATOM 0 HD11 LEU A 33 -1.217 0.482 2.752 1.00 0.90 H new ATOM 0 HD12 LEU A 33 -0.401 -0.043 4.244 1.00 0.90 H new ATOM 0 HD13 LEU A 33 -1.800 1.054 4.333 1.00 0.90 H new ATOM 0 HD21 LEU A 33 -0.972 2.810 1.943 1.00 0.86 H new ATOM 0 HD22 LEU A 33 -1.528 3.472 3.499 1.00 0.86 H new ATOM 0 HD23 LEU A 33 0.043 3.972 2.830 1.00 0.86 H new ATOM 505 N PRO A 34 1.964 2.690 7.875 1.00 0.47 N ATOM 506 CA PRO A 34 1.884 2.617 9.322 1.00 0.60 C ATOM 507 C PRO A 34 0.461 2.390 9.851 1.00 0.60 C ATOM 508 O PRO A 34 0.306 2.173 11.047 1.00 0.76 O ATOM 509 CB PRO A 34 2.525 3.904 9.848 1.00 0.71 C ATOM 510 CG PRO A 34 2.636 4.849 8.650 1.00 0.62 C ATOM 511 CD PRO A 34 2.494 3.960 7.413 1.00 0.51 C ATOM 0 HA PRO A 34 2.419 1.740 9.687 1.00 0.60 H new ATOM 0 HB2 PRO A 34 1.917 4.347 10.637 1.00 0.71 H new ATOM 0 HB3 PRO A 34 3.507 3.702 10.277 1.00 0.71 H new ATOM 0 HG2 PRO A 34 1.857 5.611 8.677 1.00 0.62 H new ATOM 0 HG3 PRO A 34 3.593 5.372 8.650 1.00 0.62 H new ATOM 0 HD2 PRO A 34 1.826 4.416 6.682 1.00 0.51 H new ATOM 0 HD3 PRO A 34 3.457 3.822 6.922 1.00 0.51 H new ATOM 519 N CYS A 35 -0.576 2.405 8.997 1.00 0.53 N ATOM 520 CA CYS A 35 -1.928 2.091 9.437 1.00 0.60 C ATOM 521 C CYS A 35 -2.028 0.636 9.899 1.00 0.73 C ATOM 522 O CYS A 35 -2.765 0.367 10.843 1.00 1.10 O ATOM 523 CB CYS A 35 -2.965 2.376 8.332 1.00 0.77 C ATOM 524 SG CYS A 35 -2.990 1.195 6.943 1.00 1.53 S ATOM 0 H CYS A 35 -0.496 2.631 8.006 1.00 0.53 H new ATOM 0 HA CYS A 35 -2.153 2.741 10.283 1.00 0.60 H new ATOM 0 HB2 CYS A 35 -3.956 2.395 8.786 1.00 0.77 H new ATOM 0 HB3 CYS A 35 -2.778 3.373 7.933 1.00 0.77 H new ATOM 0 HG CYS A 35 -3.929 1.528 6.107 1.00 1.53 H new ATOM 529 N MET A 36 -1.353 -0.282 9.186 1.00 0.52 N ATOM 530 CA MET A 36 -1.411 -1.741 9.306 1.00 0.54 C ATOM 531 C MET A 36 -1.204 -2.408 7.941 1.00 0.46 C ATOM 532 O MET A 36 -0.358 -3.285 7.811 1.00 0.63 O ATOM 533 CB MET A 36 -2.700 -2.222 10.008 1.00 0.60 C ATOM 534 CG MET A 36 -3.021 -3.704 9.809 1.00 1.94 C ATOM 535 SD MET A 36 -4.303 -4.025 8.575 1.00 3.74 S ATOM 536 CE MET A 36 -5.772 -3.563 9.527 1.00 4.55 C ATOM 0 H MET A 36 -0.703 0.004 8.454 1.00 0.52 H new ATOM 0 HA MET A 36 -0.589 -2.052 9.951 1.00 0.54 H new ATOM 0 HB2 MET A 36 -2.611 -2.024 11.076 1.00 0.60 H new ATOM 0 HB3 MET A 36 -3.539 -1.630 9.642 1.00 0.60 H new ATOM 0 HG2 MET A 36 -2.110 -4.225 9.514 1.00 1.94 H new ATOM 0 HG3 MET A 36 -3.336 -4.127 10.763 1.00 1.94 H new ATOM 0 HE1 MET A 36 -6.662 -3.701 8.913 1.00 4.55 H new ATOM 0 HE2 MET A 36 -5.843 -4.192 10.415 1.00 4.55 H new ATOM 0 HE3 MET A 36 -5.697 -2.518 9.828 1.00 4.55 H new ATOM 546 N HIS A 37 -2.007 -2.040 6.940 1.00 0.36 N ATOM 547 CA HIS A 37 -2.065 -2.760 5.668 1.00 0.34 C ATOM 548 C HIS A 37 -0.732 -2.676 4.905 1.00 0.31 C ATOM 549 O HIS A 37 0.018 -1.717 5.077 1.00 0.38 O ATOM 550 CB HIS A 37 -3.203 -2.187 4.808 1.00 0.42 C ATOM 551 CG HIS A 37 -4.589 -2.297 5.420 1.00 0.53 C ATOM 552 ND1 HIS A 37 -5.372 -1.301 6.041 1.00 0.51 N ATOM 553 CD2 HIS A 37 -5.305 -3.460 5.416 1.00 0.73 C ATOM 554 CE1 HIS A 37 -6.503 -1.915 6.417 1.00 0.65 C ATOM 555 NE2 HIS A 37 -6.497 -3.208 6.053 1.00 0.79 N ATOM 0 H HIS A 37 -2.633 -1.236 6.989 1.00 0.36 H new ATOM 0 HA HIS A 37 -2.255 -3.812 5.881 1.00 0.34 H new ATOM 0 HB2 HIS A 37 -2.993 -1.136 4.608 1.00 0.42 H new ATOM 0 HB3 HIS A 37 -3.205 -2.700 3.846 1.00 0.42 H new ATOM 0 HD2 HIS A 37 -4.993 -4.403 4.991 1.00 0.73 H new ATOM 0 HE1 HIS A 37 -7.313 -1.433 6.944 1.00 0.65 H new ATOM 0 HE2 HIS A 37 -7.244 -3.883 6.220 1.00 0.79 H new ATOM 563 N LEU A 38 -0.455 -3.631 4.010 1.00 0.26 N ATOM 564 CA LEU A 38 0.798 -3.670 3.245 1.00 0.25 C ATOM 565 C LEU A 38 0.588 -3.387 1.758 1.00 0.22 C ATOM 566 O LEU A 38 -0.470 -3.700 1.220 1.00 0.24 O ATOM 567 CB LEU A 38 1.522 -5.000 3.477 1.00 0.31 C ATOM 568 CG LEU A 38 2.873 -5.132 2.746 1.00 0.35 C ATOM 569 CD1 LEU A 38 3.886 -5.989 3.506 1.00 0.83 C ATOM 570 CD2 LEU A 38 2.735 -5.728 1.338 1.00 0.82 C ATOM 0 H LEU A 38 -1.092 -4.398 3.795 1.00 0.26 H new ATOM 0 HA LEU A 38 1.433 -2.865 3.614 1.00 0.25 H new ATOM 0 HB2 LEU A 38 1.689 -5.126 4.547 1.00 0.31 H new ATOM 0 HB3 LEU A 38 0.870 -5.814 3.158 1.00 0.31 H new ATOM 0 HG LEU A 38 3.234 -4.106 2.682 1.00 0.35 H new ATOM 0 HD11 LEU A 38 4.815 -6.043 2.939 1.00 0.83 H new ATOM 0 HD12 LEU A 38 4.081 -5.543 4.481 1.00 0.83 H new ATOM 0 HD13 LEU A 38 3.485 -6.993 3.640 1.00 0.83 H new ATOM 0 HD21 LEU A 38 3.719 -5.796 0.874 1.00 0.82 H new ATOM 0 HD22 LEU A 38 2.296 -6.723 1.406 1.00 0.82 H new ATOM 0 HD23 LEU A 38 2.092 -5.088 0.733 1.00 0.82 H new ATOM 582 N PHE A 39 1.618 -2.837 1.096 1.00 0.21 N ATOM 583 CA PHE A 39 1.648 -2.595 -0.350 1.00 0.21 C ATOM 584 C PHE A 39 3.072 -2.711 -0.899 1.00 0.21 C ATOM 585 O PHE A 39 3.985 -3.053 -0.163 1.00 0.24 O ATOM 586 CB PHE A 39 1.068 -1.204 -0.649 1.00 0.22 C ATOM 587 CG PHE A 39 -0.436 -1.190 -0.547 1.00 0.23 C ATOM 588 CD1 PHE A 39 -1.177 -2.090 -1.331 1.00 1.95 C ATOM 589 CD2 PHE A 39 -1.084 -0.349 0.370 1.00 2.14 C ATOM 590 CE1 PHE A 39 -2.569 -2.162 -1.191 1.00 1.91 C ATOM 591 CE2 PHE A 39 -2.480 -0.414 0.502 1.00 2.19 C ATOM 592 CZ PHE A 39 -3.218 -1.303 -0.299 1.00 0.32 C ATOM 0 H PHE A 39 2.474 -2.542 1.566 1.00 0.21 H new ATOM 0 HA PHE A 39 1.040 -3.353 -0.844 1.00 0.21 H new ATOM 0 HB2 PHE A 39 1.486 -0.478 0.049 1.00 0.22 H new ATOM 0 HB3 PHE A 39 1.367 -0.893 -1.650 1.00 0.22 H new ATOM 0 HD1 PHE A 39 -0.673 -2.727 -2.043 1.00 1.95 H new ATOM 0 HD2 PHE A 39 -0.513 0.344 0.970 1.00 2.14 H new ATOM 0 HE1 PHE A 39 -3.137 -2.876 -1.768 1.00 1.91 H new ATOM 0 HE2 PHE A 39 -2.986 0.217 1.217 1.00 2.19 H new ATOM 0 HZ PHE A 39 -4.295 -1.323 -0.225 1.00 0.32 H new ATOM 602 N HIS A 40 3.301 -2.433 -2.190 1.00 0.23 N ATOM 603 CA HIS A 40 4.669 -2.238 -2.665 1.00 0.29 C ATOM 604 C HIS A 40 5.258 -1.018 -1.973 1.00 0.27 C ATOM 605 O HIS A 40 4.548 -0.054 -1.712 1.00 0.24 O ATOM 606 CB HIS A 40 4.738 -1.962 -4.169 1.00 0.43 C ATOM 607 CG HIS A 40 4.456 -3.093 -5.114 1.00 0.35 C ATOM 608 ND1 HIS A 40 3.369 -3.133 -5.994 1.00 0.38 N ATOM 609 CD2 HIS A 40 5.354 -4.071 -5.438 1.00 0.44 C ATOM 610 CE1 HIS A 40 3.644 -4.143 -6.840 1.00 0.53 C ATOM 611 NE2 HIS A 40 4.810 -4.739 -6.515 1.00 0.58 N ATOM 0 H HIS A 40 2.577 -2.341 -2.903 1.00 0.23 H new ATOM 0 HA HIS A 40 5.214 -3.156 -2.446 1.00 0.29 H new ATOM 0 HB2 HIS A 40 4.035 -1.159 -4.392 1.00 0.43 H new ATOM 0 HB3 HIS A 40 5.736 -1.583 -4.392 1.00 0.43 H new ATOM 0 HD2 HIS A 40 6.295 -4.278 -4.951 1.00 0.44 H new ATOM 0 HE1 HIS A 40 3.016 -4.437 -7.668 1.00 0.53 H new ATOM 0 HE2 HIS A 40 5.219 -5.546 -6.986 1.00 0.58 H new ATOM 619 N GLN A 41 6.575 -1.008 -1.785 1.00 0.32 N ATOM 620 CA GLN A 41 7.286 0.152 -1.280 1.00 0.33 C ATOM 621 C GLN A 41 7.118 1.308 -2.247 1.00 0.33 C ATOM 622 O GLN A 41 6.619 2.368 -1.883 1.00 0.31 O ATOM 623 CB GLN A 41 8.772 -0.201 -1.122 1.00 0.37 C ATOM 624 CG GLN A 41 9.632 0.916 -0.515 1.00 0.48 C ATOM 625 CD GLN A 41 11.063 0.884 -1.050 1.00 1.05 C ATOM 626 OE1 GLN A 41 11.655 1.927 -1.294 1.00 1.90 O ATOM 627 NE2 GLN A 41 11.637 -0.297 -1.251 1.00 1.94 N ATOM 0 H GLN A 41 7.176 -1.808 -1.981 1.00 0.32 H new ATOM 0 HA GLN A 41 6.883 0.445 -0.311 1.00 0.33 H new ATOM 0 HB2 GLN A 41 8.857 -1.088 -0.495 1.00 0.37 H new ATOM 0 HB3 GLN A 41 9.176 -0.462 -2.100 1.00 0.37 H new ATOM 0 HG2 GLN A 41 9.182 1.883 -0.738 1.00 0.48 H new ATOM 0 HG3 GLN A 41 9.647 0.814 0.570 1.00 0.48 H new ATOM 0 HE21 GLN A 41 11.126 -1.155 -1.041 1.00 1.94 H new ATOM 0 HE22 GLN A 41 12.589 -0.346 -1.615 1.00 1.94 H new ATOM 636 N VAL A 42 7.512 1.095 -3.501 1.00 0.37 N ATOM 637 CA VAL A 42 7.451 2.157 -4.497 1.00 0.39 C ATOM 638 C VAL A 42 6.021 2.666 -4.668 1.00 0.36 C ATOM 639 O VAL A 42 5.811 3.821 -5.033 1.00 0.40 O ATOM 640 CB VAL A 42 8.106 1.693 -5.809 1.00 0.49 C ATOM 641 CG1 VAL A 42 7.126 1.378 -6.945 1.00 0.58 C ATOM 642 CG2 VAL A 42 9.121 2.735 -6.284 1.00 0.67 C ATOM 0 H VAL A 42 7.873 0.206 -3.847 1.00 0.37 H new ATOM 0 HA VAL A 42 8.027 3.015 -4.151 1.00 0.39 H new ATOM 0 HB VAL A 42 8.594 0.749 -5.568 1.00 0.49 H new ATOM 0 HG11 VAL A 42 7.682 1.060 -7.827 1.00 0.58 H new ATOM 0 HG12 VAL A 42 6.452 0.580 -6.633 1.00 0.58 H new ATOM 0 HG13 VAL A 42 6.547 2.270 -7.184 1.00 0.58 H new ATOM 0 HG21 VAL A 42 9.580 2.398 -7.214 1.00 0.67 H new ATOM 0 HG22 VAL A 42 8.615 3.686 -6.453 1.00 0.67 H new ATOM 0 HG23 VAL A 42 9.892 2.864 -5.525 1.00 0.67 H new ATOM 652 N CYS A 43 5.035 1.811 -4.379 1.00 0.32 N ATOM 653 CA CYS A 43 3.657 2.261 -4.443 1.00 0.31 C ATOM 654 C CYS A 43 3.366 3.145 -3.243 1.00 0.33 C ATOM 655 O CYS A 43 2.715 4.165 -3.403 1.00 0.41 O ATOM 656 CB CYS A 43 2.690 1.093 -4.358 1.00 0.31 C ATOM 657 SG CYS A 43 2.541 0.255 -5.975 1.00 0.29 S ATOM 0 H CYS A 43 5.165 0.836 -4.108 1.00 0.32 H new ATOM 0 HA CYS A 43 3.528 2.789 -5.388 1.00 0.31 H new ATOM 0 HB2 CYS A 43 3.035 0.383 -3.606 1.00 0.31 H new ATOM 0 HB3 CYS A 43 1.711 1.448 -4.036 1.00 0.31 H new ATOM 0 HG CYS A 43 2.712 -1.024 -5.818 1.00 0.29 H new ATOM 662 N VAL A 44 3.768 2.747 -2.033 1.00 0.28 N ATOM 663 CA VAL A 44 3.414 3.456 -0.816 1.00 0.26 C ATOM 664 C VAL A 44 3.874 4.904 -0.913 1.00 0.31 C ATOM 665 O VAL A 44 3.256 5.786 -0.327 1.00 0.32 O ATOM 666 CB VAL A 44 4.000 2.705 0.394 1.00 0.26 C ATOM 667 CG1 VAL A 44 5.274 3.318 0.978 1.00 0.33 C ATOM 668 CG2 VAL A 44 2.940 2.580 1.485 1.00 0.25 C ATOM 0 H VAL A 44 4.348 1.923 -1.877 1.00 0.28 H new ATOM 0 HA VAL A 44 2.333 3.485 -0.681 1.00 0.26 H new ATOM 0 HB VAL A 44 4.294 1.726 0.017 1.00 0.26 H new ATOM 0 HG11 VAL A 44 5.610 2.720 1.825 1.00 0.33 H new ATOM 0 HG12 VAL A 44 6.052 3.336 0.215 1.00 0.33 H new ATOM 0 HG13 VAL A 44 5.069 4.335 1.311 1.00 0.33 H new ATOM 0 HG21 VAL A 44 3.358 2.048 2.339 1.00 0.25 H new ATOM 0 HG22 VAL A 44 2.620 3.574 1.797 1.00 0.25 H new ATOM 0 HG23 VAL A 44 2.083 2.028 1.098 1.00 0.25 H new ATOM 678 N ASP A 45 4.951 5.124 -1.666 1.00 0.36 N ATOM 679 CA ASP A 45 5.517 6.443 -1.929 1.00 0.41 C ATOM 680 C ASP A 45 4.590 7.268 -2.819 1.00 0.44 C ATOM 681 O ASP A 45 3.928 8.179 -2.331 1.00 0.44 O ATOM 682 CB ASP A 45 6.906 6.294 -2.563 1.00 0.47 C ATOM 683 CG ASP A 45 7.420 7.640 -3.067 1.00 0.60 C ATOM 684 OD1 ASP A 45 7.792 8.462 -2.204 1.00 1.83 O ATOM 685 OD2 ASP A 45 7.406 7.827 -4.305 1.00 1.47 O ATOM 0 H ASP A 45 5.466 4.370 -2.121 1.00 0.36 H new ATOM 0 HA ASP A 45 5.621 6.977 -0.984 1.00 0.41 H new ATOM 0 HB2 ASP A 45 7.603 5.885 -1.831 1.00 0.47 H new ATOM 0 HB3 ASP A 45 6.859 5.585 -3.390 1.00 0.47 H new ATOM 690 N GLN A 46 4.502 6.965 -4.117 1.00 0.49 N ATOM 691 CA GLN A 46 3.703 7.792 -5.022 1.00 0.60 C ATOM 692 C GLN A 46 2.229 7.826 -4.597 1.00 0.49 C ATOM 693 O GLN A 46 1.492 8.765 -4.898 1.00 0.53 O ATOM 694 CB GLN A 46 3.862 7.320 -6.472 1.00 0.78 C ATOM 695 CG GLN A 46 5.334 7.378 -6.903 1.00 1.59 C ATOM 696 CD GLN A 46 5.484 7.429 -8.420 1.00 1.90 C ATOM 697 OE1 GLN A 46 4.737 6.799 -9.160 1.00 1.56 O ATOM 698 NE2 GLN A 46 6.449 8.194 -8.917 1.00 3.23 N ATOM 0 H GLN A 46 4.964 6.169 -4.557 1.00 0.49 H new ATOM 0 HA GLN A 46 4.077 8.814 -4.962 1.00 0.60 H new ATOM 0 HB2 GLN A 46 3.489 6.301 -6.571 1.00 0.78 H new ATOM 0 HB3 GLN A 46 3.260 7.945 -7.131 1.00 0.78 H new ATOM 0 HG2 GLN A 46 5.806 8.256 -6.462 1.00 1.59 H new ATOM 0 HG3 GLN A 46 5.860 6.505 -6.516 1.00 1.59 H new ATOM 0 HE21 GLN A 46 7.063 8.713 -8.289 1.00 3.23 H new ATOM 0 HE22 GLN A 46 6.576 8.263 -9.927 1.00 3.23 H new ATOM 707 N TRP A 47 1.794 6.807 -3.860 1.00 0.40 N ATOM 708 CA TRP A 47 0.499 6.784 -3.226 1.00 0.36 C ATOM 709 C TRP A 47 0.396 7.865 -2.166 1.00 0.34 C ATOM 710 O TRP A 47 -0.492 8.697 -2.243 1.00 0.38 O ATOM 711 CB TRP A 47 0.220 5.414 -2.628 1.00 0.35 C ATOM 712 CG TRP A 47 -1.176 5.286 -2.139 1.00 0.35 C ATOM 713 CD1 TRP A 47 -1.560 4.977 -0.881 1.00 0.35 C ATOM 714 CD2 TRP A 47 -2.395 5.516 -2.900 1.00 0.40 C ATOM 715 NE1 TRP A 47 -2.937 4.972 -0.827 1.00 0.39 N ATOM 716 CE2 TRP A 47 -3.497 5.262 -2.046 1.00 0.41 C ATOM 717 CE3 TRP A 47 -2.690 5.911 -4.222 1.00 0.46 C ATOM 718 CZ2 TRP A 47 -4.819 5.371 -2.474 1.00 0.46 C ATOM 719 CZ3 TRP A 47 -4.017 6.070 -4.655 1.00 0.52 C ATOM 720 CH2 TRP A 47 -5.088 5.781 -3.790 1.00 0.52 C ATOM 0 H TRP A 47 2.347 5.967 -3.690 1.00 0.40 H new ATOM 0 HA TRP A 47 -0.255 6.985 -3.987 1.00 0.36 H new ATOM 0 HB2 TRP A 47 0.412 4.647 -3.378 1.00 0.35 H new ATOM 0 HB3 TRP A 47 0.909 5.233 -1.803 1.00 0.35 H new ATOM 0 HD1 TRP A 47 -0.897 4.768 -0.054 1.00 0.35 H new ATOM 0 HE1 TRP A 47 -3.475 4.776 0.017 1.00 0.39 H new ATOM 0 HE3 TRP A 47 -1.881 6.094 -4.914 1.00 0.46 H new ATOM 0 HZ2 TRP A 47 -5.630 5.142 -1.799 1.00 0.46 H new ATOM 0 HZ3 TRP A 47 -4.216 6.416 -5.658 1.00 0.52 H new ATOM 0 HH2 TRP A 47 -6.107 5.874 -4.135 1.00 0.52 H new ATOM 731 N LEU A 48 1.301 7.889 -1.192 1.00 0.33 N ATOM 732 CA LEU A 48 1.376 8.946 -0.201 1.00 0.35 C ATOM 733 C LEU A 48 1.371 10.334 -0.846 1.00 0.40 C ATOM 734 O LEU A 48 0.760 11.254 -0.307 1.00 0.45 O ATOM 735 CB LEU A 48 2.620 8.718 0.671 1.00 0.33 C ATOM 736 CG LEU A 48 2.301 7.968 1.974 1.00 0.39 C ATOM 737 CD1 LEU A 48 3.599 7.778 2.761 1.00 0.39 C ATOM 738 CD2 LEU A 48 1.309 8.717 2.873 1.00 0.60 C ATOM 0 H LEU A 48 2.009 7.165 -1.071 1.00 0.33 H new ATOM 0 HA LEU A 48 0.488 8.911 0.430 1.00 0.35 H new ATOM 0 HB2 LEU A 48 3.359 8.153 0.103 1.00 0.33 H new ATOM 0 HB3 LEU A 48 3.071 9.680 0.912 1.00 0.33 H new ATOM 0 HG LEU A 48 1.845 7.019 1.693 1.00 0.39 H new ATOM 0 HD11 LEU A 48 3.387 7.247 3.689 1.00 0.39 H new ATOM 0 HD12 LEU A 48 4.305 7.200 2.165 1.00 0.39 H new ATOM 0 HD13 LEU A 48 4.031 8.752 2.991 1.00 0.39 H new ATOM 0 HD21 LEU A 48 1.126 8.135 3.776 1.00 0.60 H new ATOM 0 HD22 LEU A 48 1.725 9.687 3.145 1.00 0.60 H new ATOM 0 HD23 LEU A 48 0.371 8.862 2.338 1.00 0.60 H new ATOM 750 N ILE A 49 2.037 10.499 -1.993 1.00 0.45 N ATOM 751 CA ILE A 49 2.040 11.748 -2.737 1.00 0.52 C ATOM 752 C ILE A 49 0.631 12.091 -3.247 1.00 0.46 C ATOM 753 O ILE A 49 0.269 13.265 -3.276 1.00 0.57 O ATOM 754 CB ILE A 49 3.079 11.663 -3.866 1.00 0.70 C ATOM 755 CG1 ILE A 49 4.494 11.399 -3.334 1.00 0.89 C ATOM 756 CG2 ILE A 49 3.055 12.908 -4.756 1.00 0.78 C ATOM 757 CD1 ILE A 49 5.093 12.600 -2.622 1.00 0.97 C ATOM 0 H ILE A 49 2.590 9.761 -2.428 1.00 0.45 H new ATOM 0 HA ILE A 49 2.328 12.568 -2.079 1.00 0.52 H new ATOM 0 HB ILE A 49 2.796 10.808 -4.480 1.00 0.70 H new ATOM 0 HG12 ILE A 49 4.466 10.553 -2.647 1.00 0.89 H new ATOM 0 HG13 ILE A 49 5.141 11.115 -4.164 1.00 0.89 H new ATOM 0 HG21 ILE A 49 3.804 12.808 -5.542 1.00 0.78 H new ATOM 0 HG22 ILE A 49 2.068 13.014 -5.207 1.00 0.78 H new ATOM 0 HG23 ILE A 49 3.276 13.790 -4.154 1.00 0.78 H new ATOM 0 HD11 ILE A 49 6.094 12.352 -2.269 1.00 0.97 H new ATOM 0 HD12 ILE A 49 5.150 13.441 -3.313 1.00 0.97 H new ATOM 0 HD13 ILE A 49 4.465 12.870 -1.773 1.00 0.97 H new ATOM 769 N THR A 50 -0.163 11.104 -3.675 1.00 0.47 N ATOM 770 CA THR A 50 -1.526 11.335 -4.133 1.00 0.57 C ATOM 771 C THR A 50 -2.507 11.261 -2.955 1.00 0.46 C ATOM 772 O THR A 50 -3.004 12.280 -2.479 1.00 0.53 O ATOM 773 CB THR A 50 -1.877 10.340 -5.254 1.00 0.72 C ATOM 774 OG1 THR A 50 -1.457 9.027 -4.945 1.00 1.86 O ATOM 775 CG2 THR A 50 -1.205 10.732 -6.570 1.00 1.89 C ATOM 0 H THR A 50 0.126 10.126 -3.711 1.00 0.47 H new ATOM 0 HA THR A 50 -1.607 12.339 -4.549 1.00 0.57 H new ATOM 0 HB THR A 50 -2.962 10.370 -5.351 1.00 0.72 H new ATOM 0 HG1 THR A 50 -0.490 8.952 -5.082 1.00 1.86 H new ATOM 0 HG21 THR A 50 -1.471 10.011 -7.343 1.00 1.89 H new ATOM 0 HG22 THR A 50 -1.541 11.725 -6.868 1.00 1.89 H new ATOM 0 HG23 THR A 50 -0.123 10.740 -6.438 1.00 1.89 H new ATOM 783 N ASN A 51 -2.822 10.054 -2.490 1.00 0.38 N ATOM 784 CA ASN A 51 -3.777 9.816 -1.418 1.00 0.35 C ATOM 785 C ASN A 51 -3.066 9.702 -0.074 1.00 0.45 C ATOM 786 O ASN A 51 -2.443 8.690 0.235 1.00 1.02 O ATOM 787 CB ASN A 51 -4.535 8.516 -1.692 1.00 0.69 C ATOM 788 CG ASN A 51 -5.833 8.759 -2.444 1.00 1.94 C ATOM 789 OD1 ASN A 51 -5.867 9.448 -3.454 1.00 3.20 O ATOM 790 ND2 ASN A 51 -6.939 8.215 -1.953 1.00 2.43 N ATOM 0 H ASN A 51 -2.409 9.197 -2.859 1.00 0.38 H new ATOM 0 HA ASN A 51 -4.470 10.657 -1.380 1.00 0.35 H new ATOM 0 HB2 ASN A 51 -3.902 7.843 -2.270 1.00 0.69 H new ATOM 0 HB3 ASN A 51 -4.752 8.017 -0.747 1.00 0.69 H new ATOM 0 HD21 ASN A 51 -7.833 8.369 -2.419 1.00 2.43 H new ATOM 0 HD22 ASN A 51 -6.895 7.643 -1.110 1.00 2.43 H new ATOM 797 N LYS A 52 -3.279 10.679 0.807 1.00 0.41 N ATOM 798 CA LYS A 52 -2.735 10.657 2.165 1.00 0.52 C ATOM 799 C LYS A 52 -3.636 9.872 3.128 1.00 0.45 C ATOM 800 O LYS A 52 -3.704 10.175 4.317 1.00 0.49 O ATOM 801 CB LYS A 52 -2.552 12.113 2.606 1.00 0.76 C ATOM 802 CG LYS A 52 -1.348 12.293 3.538 1.00 1.87 C ATOM 803 CD LYS A 52 -1.044 13.788 3.666 1.00 2.22 C ATOM 804 CE LYS A 52 -2.075 14.464 4.573 1.00 3.26 C ATOM 805 NZ LYS A 52 -1.939 15.935 4.549 1.00 4.03 N ATOM 0 H LYS A 52 -3.834 11.509 0.599 1.00 0.41 H new ATOM 0 HA LYS A 52 -1.776 10.139 2.180 1.00 0.52 H new ATOM 0 HB2 LYS A 52 -2.425 12.743 1.726 1.00 0.76 H new ATOM 0 HB3 LYS A 52 -3.455 12.453 3.113 1.00 0.76 H new ATOM 0 HG2 LYS A 52 -1.562 11.866 4.518 1.00 1.87 H new ATOM 0 HG3 LYS A 52 -0.481 11.764 3.142 1.00 1.87 H new ATOM 0 HD2 LYS A 52 -0.043 13.929 4.074 1.00 2.22 H new ATOM 0 HD3 LYS A 52 -1.055 14.254 2.681 1.00 2.22 H new ATOM 0 HE2 LYS A 52 -3.079 14.186 4.254 1.00 3.26 H new ATOM 0 HE3 LYS A 52 -1.954 14.103 5.594 1.00 3.26 H new ATOM 0 HZ1 LYS A 52 -2.653 16.360 5.174 1.00 4.03 H new ATOM 0 HZ2 LYS A 52 -0.989 16.201 4.877 1.00 4.03 H new ATOM 0 HZ3 LYS A 52 -2.079 16.281 3.578 1.00 4.03 H new ATOM 819 N LYS A 53 -4.365 8.874 2.623 1.00 0.43 N ATOM 820 CA LYS A 53 -5.336 8.090 3.363 1.00 0.42 C ATOM 821 C LYS A 53 -5.182 6.652 2.908 1.00 0.44 C ATOM 822 O LYS A 53 -4.702 6.393 1.802 1.00 0.52 O ATOM 823 CB LYS A 53 -6.767 8.575 3.085 1.00 0.53 C ATOM 824 CG LYS A 53 -6.920 10.100 3.186 1.00 0.82 C ATOM 825 CD LYS A 53 -8.376 10.539 2.983 1.00 1.08 C ATOM 826 CE LYS A 53 -9.193 10.384 4.271 1.00 1.73 C ATOM 827 NZ LYS A 53 -9.417 11.685 4.935 1.00 2.46 N ATOM 0 H LYS A 53 -4.286 8.585 1.648 1.00 0.43 H new ATOM 0 HA LYS A 53 -5.162 8.190 4.434 1.00 0.42 H new ATOM 0 HB2 LYS A 53 -7.066 8.252 2.088 1.00 0.53 H new ATOM 0 HB3 LYS A 53 -7.448 8.101 3.791 1.00 0.53 H new ATOM 0 HG2 LYS A 53 -6.571 10.437 4.162 1.00 0.82 H new ATOM 0 HG3 LYS A 53 -6.288 10.579 2.439 1.00 0.82 H new ATOM 0 HD2 LYS A 53 -8.402 11.579 2.657 1.00 1.08 H new ATOM 0 HD3 LYS A 53 -8.829 9.945 2.189 1.00 1.08 H new ATOM 0 HE2 LYS A 53 -10.153 9.923 4.040 1.00 1.73 H new ATOM 0 HE3 LYS A 53 -8.673 9.712 4.953 1.00 1.73 H new ATOM 0 HZ1 LYS A 53 -9.373 11.560 5.967 1.00 2.46 H new ATOM 0 HZ2 LYS A 53 -8.683 12.358 4.636 1.00 2.46 H new ATOM 0 HZ3 LYS A 53 -10.353 12.053 4.670 1.00 2.46 H new ATOM 841 N CYS A 54 -5.598 5.718 3.752 1.00 0.41 N ATOM 842 CA CYS A 54 -5.429 4.315 3.435 1.00 0.39 C ATOM 843 C CYS A 54 -6.377 3.998 2.270 1.00 0.40 C ATOM 844 O CYS A 54 -7.536 4.398 2.318 1.00 0.44 O ATOM 845 CB CYS A 54 -5.806 3.531 4.688 1.00 0.45 C ATOM 846 SG CYS A 54 -5.462 1.759 4.482 1.00 0.66 S ATOM 0 H CYS A 54 -6.048 5.906 4.648 1.00 0.41 H new ATOM 0 HA CYS A 54 -4.411 4.057 3.143 1.00 0.39 H new ATOM 0 HB2 CYS A 54 -5.249 3.915 5.542 1.00 0.45 H new ATOM 0 HB3 CYS A 54 -6.864 3.676 4.906 1.00 0.45 H new ATOM 0 HG CYS A 54 -5.827 1.119 5.553 1.00 0.66 H new ATOM 851 N PRO A 55 -5.943 3.280 1.227 1.00 0.40 N ATOM 852 CA PRO A 55 -6.819 2.914 0.126 1.00 0.44 C ATOM 853 C PRO A 55 -7.841 1.869 0.575 1.00 0.50 C ATOM 854 O PRO A 55 -8.934 1.799 0.016 1.00 0.60 O ATOM 855 CB PRO A 55 -5.898 2.351 -0.954 1.00 0.45 C ATOM 856 CG PRO A 55 -4.674 1.861 -0.201 1.00 0.48 C ATOM 857 CD PRO A 55 -4.651 2.636 1.110 1.00 0.37 C ATOM 0 HA PRO A 55 -7.391 3.766 -0.240 1.00 0.44 H new ATOM 0 HB2 PRO A 55 -6.378 1.539 -1.500 1.00 0.45 H new ATOM 0 HB3 PRO A 55 -5.633 3.114 -1.686 1.00 0.45 H new ATOM 0 HG2 PRO A 55 -4.731 0.788 -0.019 1.00 0.48 H new ATOM 0 HG3 PRO A 55 -3.765 2.039 -0.776 1.00 0.48 H new ATOM 0 HD2 PRO A 55 -4.472 1.968 1.953 1.00 0.37 H new ATOM 0 HD3 PRO A 55 -3.848 3.373 1.111 1.00 0.37 H new ATOM 865 N ILE A 56 -7.480 1.040 1.559 1.00 0.51 N ATOM 866 CA ILE A 56 -8.353 0.004 2.083 1.00 0.56 C ATOM 867 C ILE A 56 -9.257 0.643 3.130 1.00 0.62 C ATOM 868 O ILE A 56 -10.443 0.853 2.890 1.00 0.74 O ATOM 869 CB ILE A 56 -7.530 -1.166 2.630 1.00 0.53 C ATOM 870 CG1 ILE A 56 -6.819 -1.837 1.444 1.00 0.59 C ATOM 871 CG2 ILE A 56 -8.438 -2.193 3.326 1.00 0.57 C ATOM 872 CD1 ILE A 56 -5.592 -2.590 1.928 1.00 0.85 C ATOM 0 H ILE A 56 -6.567 1.075 2.012 1.00 0.51 H new ATOM 0 HA ILE A 56 -8.979 -0.419 1.298 1.00 0.56 H new ATOM 0 HB ILE A 56 -6.810 -0.798 3.361 1.00 0.53 H new ATOM 0 HG12 ILE A 56 -7.501 -2.523 0.942 1.00 0.59 H new ATOM 0 HG13 ILE A 56 -6.528 -1.084 0.712 1.00 0.59 H new ATOM 0 HG21 ILE A 56 -7.832 -3.015 3.707 1.00 0.57 H new ATOM 0 HG22 ILE A 56 -8.961 -1.714 4.154 1.00 0.57 H new ATOM 0 HG23 ILE A 56 -9.165 -2.579 2.612 1.00 0.57 H new ATOM 0 HD11 ILE A 56 -5.096 -3.061 1.079 1.00 0.85 H new ATOM 0 HD12 ILE A 56 -4.905 -1.894 2.409 1.00 0.85 H new ATOM 0 HD13 ILE A 56 -5.893 -3.355 2.643 1.00 0.85 H new ATOM 884 N CYS A 57 -8.691 0.966 4.297 1.00 0.59 N ATOM 885 CA CYS A 57 -9.467 1.408 5.441 1.00 0.65 C ATOM 886 C CYS A 57 -9.999 2.842 5.251 1.00 0.56 C ATOM 887 O CYS A 57 -10.886 3.254 5.990 1.00 0.57 O ATOM 888 CB CYS A 57 -8.649 1.196 6.735 1.00 0.74 C ATOM 889 SG CYS A 57 -6.923 1.800 6.716 1.00 0.69 S ATOM 0 H CYS A 57 -7.686 0.926 4.467 1.00 0.59 H new ATOM 0 HA CYS A 57 -10.365 0.797 5.534 1.00 0.65 H new ATOM 0 HB2 CYS A 57 -9.173 1.687 7.555 1.00 0.74 H new ATOM 0 HB3 CYS A 57 -8.635 0.129 6.959 1.00 0.74 H new ATOM 0 HG CYS A 57 -6.524 1.934 5.486 1.00 0.69 H new ATOM 894 N ARG A 58 -9.535 3.592 4.238 1.00 0.54 N ATOM 895 CA ARG A 58 -10.105 4.887 3.837 1.00 0.51 C ATOM 896 C ARG A 58 -9.957 5.977 4.892 1.00 0.53 C ATOM 897 O ARG A 58 -10.666 6.981 4.839 1.00 0.63 O ATOM 898 CB ARG A 58 -11.557 4.693 3.342 1.00 0.57 C ATOM 899 CG ARG A 58 -11.673 4.899 1.830 1.00 0.89 C ATOM 900 CD ARG A 58 -10.656 4.023 1.089 1.00 3.25 C ATOM 901 NE ARG A 58 -11.077 3.694 -0.280 1.00 4.25 N ATOM 902 CZ ARG A 58 -11.289 4.550 -1.287 1.00 4.39 C ATOM 903 NH1 ARG A 58 -11.022 5.846 -1.133 1.00 4.08 N ATOM 904 NH2 ARG A 58 -11.770 4.108 -2.449 1.00 5.32 N ATOM 0 H ARG A 58 -8.739 3.310 3.665 1.00 0.54 H new ATOM 0 HA ARG A 58 -9.516 5.264 3.001 1.00 0.51 H new ATOM 0 HB2 ARG A 58 -11.898 3.690 3.600 1.00 0.57 H new ATOM 0 HB3 ARG A 58 -12.213 5.395 3.856 1.00 0.57 H new ATOM 0 HG2 ARG A 58 -12.682 4.653 1.500 1.00 0.89 H new ATOM 0 HG3 ARG A 58 -11.504 5.948 1.586 1.00 0.89 H new ATOM 0 HD2 ARG A 58 -9.696 4.539 1.055 1.00 3.25 H new ATOM 0 HD3 ARG A 58 -10.503 3.100 1.649 1.00 3.25 H new ATOM 0 HE ARG A 58 -11.224 2.706 -0.485 1.00 4.25 H new ATOM 0 HH11 ARG A 58 -10.655 6.189 -0.245 1.00 4.08 H new ATOM 0 HH12 ARG A 58 -11.185 6.495 -1.903 1.00 4.08 H new ATOM 0 HH21 ARG A 58 -11.977 3.117 -2.571 1.00 5.32 H new ATOM 0 HH22 ARG A 58 -11.931 4.761 -3.216 1.00 5.32 H new ATOM 918 N VAL A 59 -8.956 5.865 5.764 1.00 0.49 N ATOM 919 CA VAL A 59 -8.712 6.871 6.790 1.00 0.51 C ATOM 920 C VAL A 59 -7.314 7.425 6.678 1.00 0.47 C ATOM 921 O VAL A 59 -6.391 6.738 6.262 1.00 0.41 O ATOM 922 CB VAL A 59 -8.926 6.319 8.196 1.00 0.56 C ATOM 923 CG1 VAL A 59 -10.146 5.415 8.223 1.00 0.62 C ATOM 924 CG2 VAL A 59 -7.726 5.557 8.758 1.00 0.53 C ATOM 0 H VAL A 59 -8.300 5.084 5.778 1.00 0.49 H new ATOM 0 HA VAL A 59 -9.435 7.670 6.623 1.00 0.51 H new ATOM 0 HB VAL A 59 -9.071 7.190 8.834 1.00 0.56 H new ATOM 0 HG11 VAL A 59 -10.289 5.027 9.231 1.00 0.62 H new ATOM 0 HG12 VAL A 59 -11.027 5.984 7.925 1.00 0.62 H new ATOM 0 HG13 VAL A 59 -9.999 4.585 7.532 1.00 0.62 H new ATOM 0 HG21 VAL A 59 -7.960 5.198 9.760 1.00 0.53 H new ATOM 0 HG22 VAL A 59 -7.499 4.709 8.112 1.00 0.53 H new ATOM 0 HG23 VAL A 59 -6.862 6.220 8.803 1.00 0.53 H new ATOM 934 N ASP A 60 -7.130 8.661 7.098 1.00 0.50 N ATOM 935 CA ASP A 60 -5.830 9.268 7.120 1.00 0.47 C ATOM 936 C ASP A 60 -5.021 8.527 8.160 1.00 0.45 C ATOM 937 O ASP A 60 -5.427 8.461 9.317 1.00 0.51 O ATOM 938 CB ASP A 60 -5.915 10.745 7.521 1.00 0.54 C ATOM 939 CG ASP A 60 -7.073 11.489 6.857 1.00 0.66 C ATOM 940 OD1 ASP A 60 -8.237 11.203 7.222 1.00 2.04 O ATOM 941 OD2 ASP A 60 -6.836 12.287 5.922 1.00 1.54 O ATOM 0 H ASP A 60 -7.881 9.265 7.431 1.00 0.50 H new ATOM 0 HA ASP A 60 -5.378 9.215 6.130 1.00 0.47 H new ATOM 0 HB2 ASP A 60 -6.022 10.814 8.604 1.00 0.54 H new ATOM 0 HB3 ASP A 60 -4.979 11.239 7.261 1.00 0.54 H new ATOM 946 N ILE A 61 -3.886 7.971 7.751 1.00 0.42 N ATOM 947 CA ILE A 61 -3.057 7.159 8.610 1.00 0.48 C ATOM 948 C ILE A 61 -2.752 7.866 9.933 1.00 0.56 C ATOM 949 O ILE A 61 -2.732 7.215 10.969 1.00 0.70 O ATOM 950 CB ILE A 61 -1.804 6.729 7.846 1.00 0.51 C ATOM 951 CG1 ILE A 61 -2.204 6.067 6.512 1.00 0.55 C ATOM 952 CG2 ILE A 61 -1.029 5.738 8.707 1.00 0.63 C ATOM 953 CD1 ILE A 61 -1.935 7.001 5.332 1.00 0.54 C ATOM 0 H ILE A 61 -3.520 8.077 6.805 1.00 0.42 H new ATOM 0 HA ILE A 61 -3.598 6.255 8.890 1.00 0.48 H new ATOM 0 HB ILE A 61 -1.183 7.598 7.629 1.00 0.51 H new ATOM 0 HG12 ILE A 61 -1.646 5.140 6.381 1.00 0.55 H new ATOM 0 HG13 ILE A 61 -3.261 5.802 6.536 1.00 0.55 H new ATOM 0 HG21 ILE A 61 -0.131 5.420 8.177 1.00 0.63 H new ATOM 0 HG22 ILE A 61 -0.747 6.215 9.646 1.00 0.63 H new ATOM 0 HG23 ILE A 61 -1.654 4.870 8.915 1.00 0.63 H new ATOM 0 HD11 ILE A 61 -2.226 6.508 4.404 1.00 0.54 H new ATOM 0 HD12 ILE A 61 -2.513 7.917 5.454 1.00 0.54 H new ATOM 0 HD13 ILE A 61 -0.873 7.245 5.295 1.00 0.54 H new