USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 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 152:sc= 0.695 USER MOD Set 1.2: A 37 HIS : no HD1:sc=-0.00147 K(o=-9.7,f=-12) USER MOD Set 1.3: A 54 CYS SG : rot -176:sc= -2.57! USER MOD Set 1.4: A 57 CYS SG : rot -22:sc= -7.78! USER MOD Set 2.1: A 17 CYS SG : rot 24:sc= 0.728 USER MOD Set 2.2: A 20 CYS SG : rot 88:sc= -5.39! USER MOD Set 2.3: A 40 HIS : no HD1:sc= -0.0248 K(o=-11,f=-13) USER MOD Set 2.4: A 43 CYS SG : rot -110:sc= -6.47! USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 35:sc= 0.929 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.683 X(o=-0.68,f=-0.75) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.162 USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.091) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.601 -8.490 4.197 1.00 0.70 N ATOM 186 CA GLU A 14 -1.164 -8.150 2.869 1.00 0.66 C ATOM 187 C GLU A 14 -2.171 -8.779 1.921 1.00 0.88 C ATOM 188 O GLU A 14 -2.654 -9.884 2.165 1.00 1.54 O ATOM 189 CB GLU A 14 0.268 -8.645 2.612 1.00 0.97 C ATOM 190 CG GLU A 14 0.497 -10.140 2.873 1.00 1.78 C ATOM 191 CD GLU A 14 1.846 -10.576 2.302 1.00 2.26 C ATOM 192 OE1 GLU A 14 2.877 -10.182 2.892 1.00 2.92 O ATOM 193 OE2 GLU A 14 1.831 -11.270 1.262 1.00 3.07 O ATOM 0 HA GLU A 14 -1.125 -7.071 2.723 1.00 0.66 H new ATOM 0 HB2 GLU A 14 0.530 -8.429 1.576 1.00 0.97 H new ATOM 0 HB3 GLU A 14 0.952 -8.074 3.240 1.00 0.97 H new ATOM 0 HG2 GLU A 14 0.466 -10.338 3.944 1.00 1.78 H new ATOM 0 HG3 GLU A 14 -0.304 -10.723 2.418 1.00 1.78 H new ATOM 200 N GLU A 15 -2.507 -8.078 0.846 1.00 0.79 N ATOM 201 CA GLU A 15 -3.263 -8.659 -0.240 1.00 1.01 C ATOM 202 C GLU A 15 -2.765 -8.047 -1.553 1.00 1.06 C ATOM 203 O GLU A 15 -1.784 -7.303 -1.568 1.00 2.26 O ATOM 204 CB GLU A 15 -4.772 -8.444 -0.011 1.00 1.46 C ATOM 205 CG GLU A 15 -5.585 -9.678 -0.432 1.00 1.95 C ATOM 206 CD GLU A 15 -7.077 -9.358 -0.558 1.00 2.61 C ATOM 207 OE1 GLU A 15 -7.780 -9.427 0.471 1.00 2.94 O ATOM 208 OE2 GLU A 15 -7.502 -9.052 -1.697 1.00 3.60 O ATOM 0 H GLU A 15 -2.262 -7.097 0.709 1.00 0.79 H new ATOM 0 HA GLU A 15 -3.113 -9.738 -0.289 1.00 1.01 H new ATOM 0 HB2 GLU A 15 -4.955 -8.228 1.042 1.00 1.46 H new ATOM 0 HB3 GLU A 15 -5.107 -7.575 -0.577 1.00 1.46 H new ATOM 0 HG2 GLU A 15 -5.211 -10.052 -1.385 1.00 1.95 H new ATOM 0 HG3 GLU A 15 -5.444 -10.473 0.300 1.00 1.95 H new ATOM 215 N LYS A 16 -3.446 -8.362 -2.657 1.00 0.81 N ATOM 216 CA LYS A 16 -3.250 -7.747 -3.964 1.00 0.63 C ATOM 217 C LYS A 16 -3.089 -6.232 -3.848 1.00 0.52 C ATOM 218 O LYS A 16 -3.793 -5.578 -3.077 1.00 0.68 O ATOM 219 CB LYS A 16 -4.392 -8.107 -4.925 1.00 0.83 C ATOM 220 CG LYS A 16 -5.745 -7.955 -4.236 1.00 1.83 C ATOM 221 CD LYS A 16 -6.940 -8.068 -5.177 1.00 2.81 C ATOM 222 CE LYS A 16 -8.160 -8.255 -4.270 1.00 3.71 C ATOM 223 NZ LYS A 16 -9.433 -8.296 -5.012 1.00 4.68 N ATOM 0 H LYS A 16 -4.173 -9.077 -2.662 1.00 0.81 H new ATOM 0 HA LYS A 16 -2.325 -8.148 -4.379 1.00 0.63 H new ATOM 0 HB2 LYS A 16 -4.351 -7.463 -5.803 1.00 0.83 H new ATOM 0 HB3 LYS A 16 -4.270 -9.132 -5.275 1.00 0.83 H new ATOM 0 HG2 LYS A 16 -5.833 -8.716 -3.461 1.00 1.83 H new ATOM 0 HG3 LYS A 16 -5.780 -6.987 -3.737 1.00 1.83 H new ATOM 0 HD2 LYS A 16 -7.041 -7.173 -5.791 1.00 2.81 H new ATOM 0 HD3 LYS A 16 -6.825 -8.911 -5.858 1.00 2.81 H new ATOM 0 HE2 LYS A 16 -8.046 -9.180 -3.705 1.00 3.71 H new ATOM 0 HE3 LYS A 16 -8.195 -7.441 -3.546 1.00 3.71 H new ATOM 0 HZ1 LYS A 16 -10.220 -8.424 -4.344 1.00 4.68 H new ATOM 0 HZ2 LYS A 16 -9.561 -7.404 -5.531 1.00 4.68 H new ATOM 0 HZ3 LYS A 16 -9.417 -9.089 -5.685 1.00 4.68 H new ATOM 237 N CYS A 17 -2.177 -5.662 -4.635 1.00 0.40 N ATOM 238 CA CYS A 17 -2.003 -4.240 -4.654 1.00 0.33 C ATOM 239 C CYS A 17 -3.269 -3.621 -5.236 1.00 0.35 C ATOM 240 O CYS A 17 -3.855 -4.105 -6.201 1.00 0.48 O ATOM 241 CB CYS A 17 -0.767 -3.858 -5.467 1.00 0.33 C ATOM 242 SG CYS A 17 -0.162 -2.202 -5.031 1.00 0.29 S ATOM 0 H CYS A 17 -1.556 -6.176 -5.261 1.00 0.40 H new ATOM 0 HA CYS A 17 -1.843 -3.863 -3.644 1.00 0.33 H new ATOM 0 HB2 CYS A 17 0.022 -4.590 -5.296 1.00 0.33 H new ATOM 0 HB3 CYS A 17 -1.006 -3.890 -6.530 1.00 0.33 H new ATOM 0 HG CYS A 17 -0.560 -1.896 -3.832 1.00 0.29 H new ATOM 247 N THR A 18 -3.673 -2.504 -4.656 1.00 0.32 N ATOM 248 CA THR A 18 -4.883 -1.815 -5.063 1.00 0.35 C ATOM 249 C THR A 18 -4.501 -0.494 -5.711 1.00 0.30 C ATOM 250 O THR A 18 -5.203 -0.008 -6.587 1.00 0.36 O ATOM 251 CB THR A 18 -5.866 -1.753 -3.889 1.00 0.47 C ATOM 252 OG1 THR A 18 -7.154 -2.128 -4.323 1.00 1.58 O ATOM 253 CG2 THR A 18 -5.950 -0.377 -3.250 1.00 1.22 C ATOM 0 H THR A 18 -3.172 -2.051 -3.892 1.00 0.32 H new ATOM 0 HA THR A 18 -5.434 -2.354 -5.833 1.00 0.35 H new ATOM 0 HB THR A 18 -5.488 -2.444 -3.135 1.00 0.47 H new ATOM 0 HG1 THR A 18 -7.778 -2.088 -3.568 1.00 1.58 H new ATOM 0 HG21 THR A 18 -6.663 -0.401 -2.426 1.00 1.22 H new ATOM 0 HG22 THR A 18 -4.968 -0.091 -2.872 1.00 1.22 H new ATOM 0 HG23 THR A 18 -6.279 0.350 -3.993 1.00 1.22 H new ATOM 261 N ILE A 19 -3.333 0.049 -5.360 1.00 0.25 N ATOM 262 CA ILE A 19 -2.779 1.196 -6.036 1.00 0.27 C ATOM 263 C ILE A 19 -2.379 0.796 -7.450 1.00 0.31 C ATOM 264 O ILE A 19 -2.617 1.551 -8.387 1.00 0.38 O ATOM 265 CB ILE A 19 -1.603 1.732 -5.206 1.00 0.28 C ATOM 266 CG1 ILE A 19 -2.105 2.289 -3.861 1.00 0.29 C ATOM 267 CG2 ILE A 19 -0.850 2.826 -5.955 1.00 0.35 C ATOM 268 CD1 ILE A 19 -1.957 1.281 -2.722 1.00 0.29 C ATOM 0 H ILE A 19 -2.754 -0.303 -4.598 1.00 0.25 H new ATOM 0 HA ILE A 19 -3.509 2.000 -6.127 1.00 0.27 H new ATOM 0 HB ILE A 19 -0.922 0.900 -5.026 1.00 0.28 H new ATOM 0 HG12 ILE A 19 -1.550 3.194 -3.616 1.00 0.29 H new ATOM 0 HG13 ILE A 19 -3.153 2.574 -3.957 1.00 0.29 H new ATOM 0 HG21 ILE A 19 -0.024 3.185 -5.341 1.00 0.35 H new ATOM 0 HG22 ILE A 19 -0.460 2.424 -6.890 1.00 0.35 H new ATOM 0 HG23 ILE A 19 -1.528 3.652 -6.170 1.00 0.35 H new ATOM 0 HD11 ILE A 19 -2.325 1.722 -1.796 1.00 0.29 H new ATOM 0 HD12 ILE A 19 -2.534 0.385 -2.952 1.00 0.29 H new ATOM 0 HD13 ILE A 19 -0.906 1.016 -2.605 1.00 0.29 H new ATOM 280 N CYS A 20 -1.802 -0.398 -7.617 1.00 0.29 N ATOM 281 CA CYS A 20 -1.455 -0.870 -8.952 1.00 0.36 C ATOM 282 C CYS A 20 -2.640 -1.589 -9.615 1.00 0.31 C ATOM 283 O CYS A 20 -2.454 -2.207 -10.659 1.00 0.36 O ATOM 284 CB CYS A 20 -0.256 -1.819 -8.887 1.00 0.50 C ATOM 285 SG CYS A 20 1.181 -1.017 -8.119 1.00 0.99 S ATOM 0 H CYS A 20 -1.571 -1.040 -6.859 1.00 0.29 H new ATOM 0 HA CYS A 20 -1.197 0.002 -9.553 1.00 0.36 H new ATOM 0 HB2 CYS A 20 -0.525 -2.709 -8.319 1.00 0.50 H new ATOM 0 HB3 CYS A 20 0.004 -2.149 -9.893 1.00 0.50 H new ATOM 0 HG CYS A 20 1.130 -1.177 -6.830 1.00 0.99 H new ATOM 290 N LEU A 21 -3.832 -1.554 -9.004 1.00 0.30 N ATOM 291 CA LEU A 21 -5.004 -2.340 -9.395 1.00 0.35 C ATOM 292 C LEU A 21 -4.639 -3.752 -9.889 1.00 0.43 C ATOM 293 O LEU A 21 -5.106 -4.193 -10.936 1.00 0.77 O ATOM 294 CB LEU A 21 -5.880 -1.596 -10.404 1.00 0.42 C ATOM 295 CG LEU A 21 -6.761 -0.544 -9.725 1.00 0.54 C ATOM 296 CD1 LEU A 21 -6.025 0.778 -9.548 1.00 0.75 C ATOM 297 CD2 LEU A 21 -8.018 -0.303 -10.561 1.00 0.84 C ATOM 0 H LEU A 21 -4.010 -0.956 -8.197 1.00 0.30 H new ATOM 0 HA LEU A 21 -5.594 -2.475 -8.489 1.00 0.35 H new ATOM 0 HB2 LEU A 21 -5.247 -1.114 -11.149 1.00 0.42 H new ATOM 0 HB3 LEU A 21 -6.510 -2.310 -10.935 1.00 0.42 H new ATOM 0 HG LEU A 21 -7.027 -0.925 -8.739 1.00 0.54 H new ATOM 0 HD11 LEU A 21 -6.683 1.499 -9.063 1.00 0.75 H new ATOM 0 HD12 LEU A 21 -5.140 0.622 -8.931 1.00 0.75 H new ATOM 0 HD13 LEU A 21 -5.724 1.161 -10.523 1.00 0.75 H new ATOM 0 HD21 LEU A 21 -8.641 0.446 -10.073 1.00 0.84 H new ATOM 0 HD22 LEU A 21 -7.734 0.051 -11.552 1.00 0.84 H new ATOM 0 HD23 LEU A 21 -8.577 -1.234 -10.655 1.00 0.84 H new ATOM 309 N SER A 22 -3.785 -4.468 -9.156 1.00 0.35 N ATOM 310 CA SER A 22 -3.269 -5.771 -9.576 1.00 0.39 C ATOM 311 C SER A 22 -2.588 -6.497 -8.417 1.00 0.36 C ATOM 312 O SER A 22 -2.147 -5.883 -7.452 1.00 0.33 O ATOM 313 CB SER A 22 -2.247 -5.599 -10.710 1.00 0.50 C ATOM 314 OG SER A 22 -2.899 -5.537 -11.962 1.00 1.49 O ATOM 0 H SER A 22 -3.431 -4.159 -8.251 1.00 0.35 H new ATOM 0 HA SER A 22 -4.118 -6.361 -9.920 1.00 0.39 H new ATOM 0 HB2 SER A 22 -1.668 -4.690 -10.550 1.00 0.50 H new ATOM 0 HB3 SER A 22 -1.543 -6.431 -10.701 1.00 0.50 H new ATOM 0 HG SER A 22 -3.760 -5.079 -11.860 1.00 1.49 H new ATOM 320 N ILE A 23 -2.467 -7.821 -8.528 1.00 0.45 N ATOM 321 CA ILE A 23 -1.724 -8.646 -7.596 1.00 0.46 C ATOM 322 C ILE A 23 -0.306 -8.116 -7.381 1.00 0.43 C ATOM 323 O ILE A 23 0.275 -7.473 -8.254 1.00 0.44 O ATOM 324 CB ILE A 23 -1.769 -10.118 -8.026 1.00 0.53 C ATOM 325 CG1 ILE A 23 -1.337 -10.408 -9.472 1.00 0.58 C ATOM 326 CG2 ILE A 23 -3.190 -10.652 -7.846 1.00 0.72 C ATOM 327 CD1 ILE A 23 0.162 -10.641 -9.553 1.00 2.16 C ATOM 0 H ILE A 23 -2.894 -8.353 -9.286 1.00 0.45 H new ATOM 0 HA ILE A 23 -2.205 -8.591 -6.619 1.00 0.46 H new ATOM 0 HB ILE A 23 -1.039 -10.615 -7.386 1.00 0.53 H new ATOM 0 HG12 ILE A 23 -1.866 -11.285 -9.845 1.00 0.58 H new ATOM 0 HG13 ILE A 23 -1.614 -9.572 -10.113 1.00 0.58 H new ATOM 0 HG21 ILE A 23 -3.227 -11.698 -8.150 1.00 0.72 H new ATOM 0 HG22 ILE A 23 -3.480 -10.568 -6.799 1.00 0.72 H new ATOM 0 HG23 ILE A 23 -3.878 -10.071 -8.460 1.00 0.72 H new ATOM 0 HD11 ILE A 23 0.443 -10.844 -10.586 1.00 2.16 H new ATOM 0 HD12 ILE A 23 0.688 -9.753 -9.202 1.00 2.16 H new ATOM 0 HD13 ILE A 23 0.432 -11.493 -8.929 1.00 2.16 H new ATOM 339 N LEU A 24 0.235 -8.367 -6.189 1.00 0.45 N ATOM 340 CA LEU A 24 1.622 -8.104 -5.892 1.00 0.48 C ATOM 341 C LEU A 24 2.507 -9.078 -6.653 1.00 0.60 C ATOM 342 O LEU A 24 2.063 -10.117 -7.134 1.00 0.69 O ATOM 343 CB LEU A 24 1.862 -8.247 -4.384 1.00 0.55 C ATOM 344 CG LEU A 24 1.469 -6.995 -3.600 1.00 0.48 C ATOM 345 CD1 LEU A 24 1.559 -7.250 -2.095 1.00 0.66 C ATOM 346 CD2 LEU A 24 2.364 -5.804 -3.938 1.00 0.57 C ATOM 0 H LEU A 24 -0.288 -8.760 -5.406 1.00 0.45 H new ATOM 0 HA LEU A 24 1.869 -7.088 -6.199 1.00 0.48 H new ATOM 0 HB2 LEU A 24 1.293 -9.098 -4.009 1.00 0.55 H new ATOM 0 HB3 LEU A 24 2.915 -8.465 -4.207 1.00 0.55 H new ATOM 0 HG LEU A 24 0.443 -6.760 -3.884 1.00 0.48 H new ATOM 0 HD11 LEU A 24 1.275 -6.347 -1.555 1.00 0.66 H new ATOM 0 HD12 LEU A 24 0.885 -8.062 -1.823 1.00 0.66 H new ATOM 0 HD13 LEU A 24 2.581 -7.523 -1.833 1.00 0.66 H new ATOM 0 HD21 LEU A 24 2.049 -4.936 -3.358 1.00 0.57 H new ATOM 0 HD22 LEU A 24 3.399 -6.046 -3.696 1.00 0.57 H new ATOM 0 HD23 LEU A 24 2.284 -5.579 -5.001 1.00 0.57 H new ATOM 410 N ASP A 29 11.270 -4.553 -2.934 1.00 0.53 N ATOM 411 CA ASP A 29 10.828 -4.725 -1.563 1.00 0.51 C ATOM 412 C ASP A 29 9.391 -4.215 -1.421 1.00 0.59 C ATOM 413 O ASP A 29 8.844 -3.542 -2.301 1.00 0.86 O ATOM 414 CB ASP A 29 11.785 -3.985 -0.612 1.00 0.82 C ATOM 415 CG ASP A 29 11.818 -4.590 0.794 1.00 1.46 C ATOM 416 OD1 ASP A 29 10.991 -5.490 1.066 1.00 2.65 O ATOM 417 OD2 ASP A 29 12.684 -4.156 1.585 1.00 2.16 O ATOM 0 HA ASP A 29 10.841 -5.782 -1.297 1.00 0.51 H new ATOM 0 HB2 ASP A 29 12.791 -4.001 -1.032 1.00 0.82 H new ATOM 0 HB3 ASP A 29 11.485 -2.939 -0.545 1.00 0.82 H new ATOM 422 N VAL A 30 8.754 -4.511 -0.294 1.00 0.57 N ATOM 423 CA VAL A 30 7.418 -4.072 0.005 1.00 0.61 C ATOM 424 C VAL A 30 7.378 -3.325 1.316 1.00 0.66 C ATOM 425 O VAL A 30 8.347 -3.293 2.069 1.00 0.74 O ATOM 426 CB VAL A 30 6.468 -5.252 -0.005 1.00 0.58 C ATOM 427 CG1 VAL A 30 6.379 -5.804 -1.412 1.00 0.60 C ATOM 428 CG2 VAL A 30 6.888 -6.334 0.975 1.00 0.61 C ATOM 0 H VAL A 30 9.171 -5.076 0.446 1.00 0.57 H new ATOM 0 HA VAL A 30 7.092 -3.376 -0.768 1.00 0.61 H new ATOM 0 HB VAL A 30 5.486 -4.906 0.318 1.00 0.58 H new ATOM 0 HG11 VAL A 30 5.697 -6.654 -1.427 1.00 0.60 H new ATOM 0 HG12 VAL A 30 6.009 -5.030 -2.084 1.00 0.60 H new ATOM 0 HG13 VAL A 30 7.367 -6.126 -1.740 1.00 0.60 H new ATOM 0 HG21 VAL A 30 6.177 -7.159 0.932 1.00 0.61 H new ATOM 0 HG22 VAL A 30 7.882 -6.697 0.712 1.00 0.61 H new ATOM 0 HG23 VAL A 30 6.907 -5.923 1.984 1.00 0.61 H new ATOM 438 N ARG A 31 6.255 -2.664 1.569 1.00 0.60 N ATOM 439 CA ARG A 31 6.164 -1.774 2.708 1.00 0.57 C ATOM 440 C ARG A 31 4.708 -1.581 3.101 1.00 0.54 C ATOM 441 O ARG A 31 3.837 -1.501 2.239 1.00 0.55 O ATOM 442 CB ARG A 31 6.855 -0.449 2.358 1.00 0.53 C ATOM 443 CG ARG A 31 7.797 0.067 3.451 1.00 0.56 C ATOM 444 CD ARG A 31 9.085 -0.766 3.438 1.00 1.31 C ATOM 445 NE ARG A 31 10.141 -0.182 4.280 1.00 1.70 N ATOM 446 CZ ARG A 31 10.500 -0.598 5.502 1.00 2.47 C ATOM 447 NH1 ARG A 31 9.842 -1.589 6.106 1.00 3.64 N ATOM 448 NH2 ARG A 31 11.524 -0.012 6.125 1.00 2.69 N ATOM 0 H ARG A 31 5.407 -2.729 1.006 1.00 0.60 H new ATOM 0 HA ARG A 31 6.672 -2.203 3.572 1.00 0.57 H new ATOM 0 HB2 ARG A 31 7.421 -0.578 1.435 1.00 0.53 H new ATOM 0 HB3 ARG A 31 6.094 0.306 2.162 1.00 0.53 H new ATOM 0 HG2 ARG A 31 8.028 1.119 3.283 1.00 0.56 H new ATOM 0 HG3 ARG A 31 7.315 -0.001 4.426 1.00 0.56 H new ATOM 0 HD2 ARG A 31 8.865 -1.776 3.785 1.00 1.31 H new ATOM 0 HD3 ARG A 31 9.448 -0.853 2.414 1.00 1.31 H new ATOM 0 HE ARG A 31 10.648 0.616 3.897 1.00 1.70 H new ATOM 0 HH11 ARG A 31 9.056 -2.039 5.637 1.00 3.64 H new ATOM 0 HH12 ARG A 31 10.125 -1.897 7.036 1.00 3.64 H new ATOM 0 HH21 ARG A 31 12.029 0.749 5.671 1.00 2.69 H new ATOM 0 HH22 ARG A 31 11.801 -0.325 7.055 1.00 2.69 H new ATOM 462 N ARG A 32 4.426 -1.509 4.401 1.00 0.59 N ATOM 463 CA ARG A 32 3.073 -1.348 4.885 1.00 0.59 C ATOM 464 C ARG A 32 2.845 0.083 5.309 1.00 0.61 C ATOM 465 O ARG A 32 3.789 0.730 5.764 1.00 0.69 O ATOM 466 CB ARG A 32 2.793 -2.363 6.001 1.00 0.71 C ATOM 467 CG ARG A 32 3.601 -2.229 7.301 1.00 0.85 C ATOM 468 CD ARG A 32 3.110 -3.362 8.209 1.00 1.93 C ATOM 469 NE ARG A 32 3.782 -3.431 9.513 1.00 2.31 N ATOM 470 CZ ARG A 32 4.909 -4.096 9.788 1.00 2.13 C ATOM 471 NH1 ARG A 32 5.519 -4.832 8.860 1.00 2.51 N ATOM 472 NH2 ARG A 32 5.419 -4.017 11.014 1.00 2.64 N ATOM 0 H ARG A 32 5.130 -1.561 5.137 1.00 0.59 H new ATOM 0 HA ARG A 32 2.360 -1.555 4.087 1.00 0.59 H new ATOM 0 HB2 ARG A 32 1.735 -2.300 6.255 1.00 0.71 H new ATOM 0 HB3 ARG A 32 2.966 -3.361 5.599 1.00 0.71 H new ATOM 0 HG2 ARG A 32 4.670 -2.316 7.109 1.00 0.85 H new ATOM 0 HG3 ARG A 32 3.439 -1.256 7.765 1.00 0.85 H new ATOM 0 HD2 ARG A 32 2.039 -3.242 8.372 1.00 1.93 H new ATOM 0 HD3 ARG A 32 3.249 -4.311 7.692 1.00 1.93 H new ATOM 0 HE ARG A 32 3.347 -2.923 10.283 1.00 2.31 H new ATOM 0 HH11 ARG A 32 5.127 -4.895 7.920 1.00 2.51 H new ATOM 0 HH12 ARG A 32 6.378 -5.332 9.089 1.00 2.51 H new ATOM 0 HH21 ARG A 32 4.951 -3.456 11.726 1.00 2.64 H new ATOM 0 HH22 ARG A 32 6.278 -4.517 11.242 1.00 2.64 H new ATOM 486 N LEU A 33 1.621 0.600 5.151 1.00 0.57 N ATOM 487 CA LEU A 33 1.354 1.911 5.694 1.00 0.56 C ATOM 488 C LEU A 33 1.501 1.810 7.214 1.00 0.50 C ATOM 489 O LEU A 33 1.238 0.740 7.768 1.00 0.51 O ATOM 490 CB LEU A 33 -0.061 2.381 5.347 1.00 0.71 C ATOM 491 CG LEU A 33 -0.622 2.036 3.964 1.00 0.77 C ATOM 492 CD1 LEU A 33 0.336 2.331 2.820 1.00 2.09 C ATOM 493 CD2 LEU A 33 -1.213 0.638 3.827 1.00 2.89 C ATOM 0 H LEU A 33 0.842 0.147 4.674 1.00 0.57 H new ATOM 0 HA LEU A 33 2.051 2.634 5.271 1.00 0.56 H new ATOM 0 HB2 LEU A 33 -0.740 1.970 6.093 1.00 0.71 H new ATOM 0 HB3 LEU A 33 -0.087 3.465 5.455 1.00 0.71 H new ATOM 0 HG LEU A 33 -1.463 2.725 3.880 1.00 0.77 H new ATOM 0 HD11 LEU A 33 -0.133 2.060 1.874 1.00 2.09 H new ATOM 0 HD12 LEU A 33 0.579 3.394 2.814 1.00 2.09 H new ATOM 0 HD13 LEU A 33 1.249 1.751 2.951 1.00 2.09 H new ATOM 0 HD21 LEU A 33 -1.581 0.497 2.811 1.00 2.89 H new ATOM 0 HD22 LEU A 33 -0.444 -0.105 4.041 1.00 2.89 H new ATOM 0 HD23 LEU A 33 -2.037 0.521 4.531 1.00 2.89 H new ATOM 505 N PRO A 34 1.818 2.910 7.910 1.00 0.56 N ATOM 506 CA PRO A 34 1.888 2.919 9.367 1.00 0.63 C ATOM 507 C PRO A 34 0.583 2.434 10.021 1.00 0.58 C ATOM 508 O PRO A 34 0.598 2.021 11.176 1.00 0.72 O ATOM 509 CB PRO A 34 2.255 4.350 9.778 1.00 0.88 C ATOM 510 CG PRO A 34 2.602 5.085 8.479 1.00 0.64 C ATOM 511 CD PRO A 34 2.057 4.223 7.343 1.00 0.75 C ATOM 0 HA PRO A 34 2.643 2.216 9.718 1.00 0.63 H new ATOM 0 HB2 PRO A 34 1.424 4.834 10.291 1.00 0.88 H new ATOM 0 HB3 PRO A 34 3.100 4.354 10.467 1.00 0.88 H new ATOM 0 HG2 PRO A 34 2.155 6.079 8.463 1.00 0.64 H new ATOM 0 HG3 PRO A 34 3.680 5.219 8.383 1.00 0.64 H new ATOM 0 HD2 PRO A 34 1.137 4.646 6.940 1.00 0.75 H new ATOM 0 HD3 PRO A 34 2.770 4.168 6.520 1.00 0.75 H new ATOM 519 N CYS A 35 -0.528 2.467 9.273 1.00 0.56 N ATOM 520 CA CYS A 35 -1.832 1.917 9.619 1.00 0.61 C ATOM 521 C CYS A 35 -1.710 0.486 10.157 1.00 0.67 C ATOM 522 O CYS A 35 -2.162 0.216 11.265 1.00 0.96 O ATOM 523 CB CYS A 35 -2.686 1.941 8.343 1.00 0.67 C ATOM 524 SG CYS A 35 -4.302 1.139 8.537 1.00 1.39 S ATOM 0 H CYS A 35 -0.533 2.908 8.353 1.00 0.56 H new ATOM 0 HA CYS A 35 -2.292 2.511 10.409 1.00 0.61 H new ATOM 0 HB2 CYS A 35 -2.838 2.976 8.036 1.00 0.67 H new ATOM 0 HB3 CYS A 35 -2.139 1.448 7.540 1.00 0.67 H new ATOM 0 HG CYS A 35 -5.154 1.675 7.714 1.00 1.39 H new ATOM 529 N MET A 36 -1.204 -0.436 9.326 1.00 0.51 N ATOM 530 CA MET A 36 -1.357 -1.884 9.418 1.00 0.56 C ATOM 531 C MET A 36 -1.204 -2.482 8.020 1.00 0.48 C ATOM 532 O MET A 36 -0.286 -3.254 7.771 1.00 0.64 O ATOM 533 CB MET A 36 -2.723 -2.299 10.001 1.00 0.63 C ATOM 534 CG MET A 36 -2.626 -2.753 11.459 1.00 1.60 C ATOM 535 SD MET A 36 -4.236 -3.081 12.224 1.00 2.50 S ATOM 536 CE MET A 36 -3.673 -3.621 13.856 1.00 3.80 C ATOM 0 H MET A 36 -0.640 -0.166 8.520 1.00 0.51 H new ATOM 0 HA MET A 36 -0.589 -2.259 10.095 1.00 0.56 H new ATOM 0 HB2 MET A 36 -3.414 -1.459 9.931 1.00 0.63 H new ATOM 0 HB3 MET A 36 -3.141 -3.107 9.400 1.00 0.63 H new ATOM 0 HG2 MET A 36 -2.018 -3.656 11.510 1.00 1.60 H new ATOM 0 HG3 MET A 36 -2.108 -1.987 12.036 1.00 1.60 H new ATOM 0 HE1 MET A 36 -4.535 -3.869 14.475 1.00 3.80 H new ATOM 0 HE2 MET A 36 -3.038 -4.501 13.749 1.00 3.80 H new ATOM 0 HE3 MET A 36 -3.106 -2.819 14.329 1.00 3.80 H new ATOM 546 N HIS A 37 -2.134 -2.149 7.118 1.00 0.45 N ATOM 547 CA HIS A 37 -2.288 -2.818 5.827 1.00 0.45 C ATOM 548 C HIS A 37 -0.996 -2.711 5.008 1.00 0.41 C ATOM 549 O HIS A 37 -0.263 -1.734 5.145 1.00 0.45 O ATOM 550 CB HIS A 37 -3.467 -2.207 5.048 1.00 0.49 C ATOM 551 CG HIS A 37 -4.824 -2.293 5.731 1.00 0.56 C ATOM 552 ND1 HIS A 37 -5.550 -1.295 6.412 1.00 0.52 N ATOM 553 CD2 HIS A 37 -5.575 -3.432 5.726 1.00 0.74 C ATOM 554 CE1 HIS A 37 -6.670 -1.891 6.846 1.00 0.63 C ATOM 555 NE2 HIS A 37 -6.716 -3.173 6.450 1.00 0.77 N ATOM 0 H HIS A 37 -2.808 -1.398 7.268 1.00 0.45 H new ATOM 0 HA HIS A 37 -2.496 -3.873 6.006 1.00 0.45 H new ATOM 0 HB2 HIS A 37 -3.245 -1.158 4.853 1.00 0.49 H new ATOM 0 HB3 HIS A 37 -3.536 -2.704 4.080 1.00 0.49 H new ATOM 0 HD2 HIS A 37 -5.321 -4.364 5.243 1.00 0.74 H new ATOM 0 HE1 HIS A 37 -7.433 -1.405 7.435 1.00 0.63 H new ATOM 0 HE2 HIS A 37 -7.464 -3.837 6.650 1.00 0.77 H new ATOM 563 N LEU A 38 -0.728 -3.680 4.128 1.00 0.40 N ATOM 564 CA LEU A 38 0.542 -3.750 3.398 1.00 0.40 C ATOM 565 C LEU A 38 0.364 -3.564 1.902 1.00 0.39 C ATOM 566 O LEU A 38 -0.651 -3.969 1.340 1.00 0.40 O ATOM 567 CB LEU A 38 1.279 -5.052 3.724 1.00 0.41 C ATOM 568 CG LEU A 38 2.664 -5.209 3.077 1.00 0.42 C ATOM 569 CD1 LEU A 38 3.585 -6.030 3.984 1.00 0.93 C ATOM 570 CD2 LEU A 38 2.622 -5.921 1.718 1.00 0.79 C ATOM 0 H LEU A 38 -1.379 -4.432 3.902 1.00 0.40 H new ATOM 0 HA LEU A 38 1.158 -2.916 3.735 1.00 0.40 H new ATOM 0 HB2 LEU A 38 1.393 -5.124 4.806 1.00 0.41 H new ATOM 0 HB3 LEU A 38 0.655 -5.890 3.413 1.00 0.41 H new ATOM 0 HG LEU A 38 3.034 -4.194 2.932 1.00 0.42 H new ATOM 0 HD11 LEU A 38 4.562 -6.133 3.513 1.00 0.93 H new ATOM 0 HD12 LEU A 38 3.696 -5.524 4.943 1.00 0.93 H new ATOM 0 HD13 LEU A 38 3.153 -7.018 4.143 1.00 0.93 H new ATOM 0 HD21 LEU A 38 3.632 -5.999 1.317 1.00 0.79 H new ATOM 0 HD22 LEU A 38 2.203 -6.920 1.843 1.00 0.79 H new ATOM 0 HD23 LEU A 38 2.000 -5.351 1.028 1.00 0.79 H new ATOM 582 N PHE A 39 1.382 -2.977 1.265 1.00 0.38 N ATOM 583 CA PHE A 39 1.421 -2.747 -0.178 1.00 0.35 C ATOM 584 C PHE A 39 2.840 -2.875 -0.739 1.00 0.35 C ATOM 585 O PHE A 39 3.773 -3.224 -0.024 1.00 0.38 O ATOM 586 CB PHE A 39 0.806 -1.368 -0.471 1.00 0.37 C ATOM 587 CG PHE A 39 -0.705 -1.432 -0.490 1.00 0.36 C ATOM 588 CD1 PHE A 39 -1.344 -2.251 -1.436 1.00 1.49 C ATOM 589 CD2 PHE A 39 -1.468 -0.775 0.489 1.00 1.41 C ATOM 590 CE1 PHE A 39 -2.740 -2.400 -1.419 1.00 1.56 C ATOM 591 CE2 PHE A 39 -2.866 -0.928 0.509 1.00 1.36 C ATOM 592 CZ PHE A 39 -3.503 -1.702 -0.474 1.00 0.43 C ATOM 0 H PHE A 39 2.216 -2.643 1.749 1.00 0.38 H new ATOM 0 HA PHE A 39 0.835 -3.515 -0.682 1.00 0.35 H new ATOM 0 HB2 PHE A 39 1.132 -0.654 0.285 1.00 0.37 H new ATOM 0 HB3 PHE A 39 1.169 -1.003 -1.432 1.00 0.37 H new ATOM 0 HD1 PHE A 39 -0.758 -2.769 -2.181 1.00 1.49 H new ATOM 0 HD2 PHE A 39 -0.982 -0.153 1.226 1.00 1.41 H new ATOM 0 HE1 PHE A 39 -3.224 -3.051 -2.132 1.00 1.56 H new ATOM 0 HE2 PHE A 39 -3.450 -0.450 1.281 1.00 1.36 H new ATOM 0 HZ PHE A 39 -4.581 -1.759 -0.502 1.00 0.43 H new ATOM 602 N HIS A 40 3.018 -2.607 -2.038 1.00 0.34 N ATOM 603 CA HIS A 40 4.356 -2.453 -2.601 1.00 0.38 C ATOM 604 C HIS A 40 5.019 -1.258 -1.933 1.00 0.36 C ATOM 605 O HIS A 40 4.363 -0.246 -1.698 1.00 0.29 O ATOM 606 CB HIS A 40 4.327 -2.114 -4.094 1.00 0.44 C ATOM 607 CG HIS A 40 4.121 -3.190 -5.112 1.00 0.42 C ATOM 608 ND1 HIS A 40 3.116 -3.128 -6.078 1.00 0.40 N ATOM 609 CD2 HIS A 40 5.081 -4.081 -5.503 1.00 0.48 C ATOM 610 CE1 HIS A 40 3.483 -3.988 -7.038 1.00 0.49 C ATOM 611 NE2 HIS A 40 4.649 -4.577 -6.715 1.00 0.54 N ATOM 0 H HIS A 40 2.258 -2.494 -2.709 1.00 0.34 H new ATOM 0 HA HIS A 40 4.879 -3.396 -2.444 1.00 0.38 H new ATOM 0 HB2 HIS A 40 3.538 -1.376 -4.241 1.00 0.44 H new ATOM 0 HB3 HIS A 40 5.271 -1.623 -4.331 1.00 0.44 H new ATOM 0 HD2 HIS A 40 5.986 -4.341 -4.975 1.00 0.48 H new ATOM 0 HE1 HIS A 40 2.923 -4.181 -7.941 1.00 0.49 H new ATOM 0 HE2 HIS A 40 5.135 -5.277 -7.276 1.00 0.54 H new ATOM 619 N GLN A 41 6.337 -1.321 -1.756 1.00 0.44 N ATOM 620 CA GLN A 41 7.114 -0.196 -1.272 1.00 0.45 C ATOM 621 C GLN A 41 6.974 0.956 -2.242 1.00 0.44 C ATOM 622 O GLN A 41 6.479 2.019 -1.889 1.00 0.41 O ATOM 623 CB GLN A 41 8.582 -0.631 -1.082 1.00 0.55 C ATOM 624 CG GLN A 41 9.543 0.480 -0.636 1.00 0.59 C ATOM 625 CD GLN A 41 10.063 1.315 -1.808 1.00 1.25 C ATOM 626 OE1 GLN A 41 9.706 2.476 -1.956 1.00 2.43 O ATOM 627 NE2 GLN A 41 10.890 0.730 -2.661 1.00 1.93 N ATOM 0 H GLN A 41 6.891 -2.156 -1.946 1.00 0.44 H new ATOM 0 HA GLN A 41 6.746 0.141 -0.303 1.00 0.45 H new ATOM 0 HB2 GLN A 41 8.613 -1.433 -0.345 1.00 0.55 H new ATOM 0 HB3 GLN A 41 8.945 -1.047 -2.022 1.00 0.55 H new ATOM 0 HG2 GLN A 41 9.033 1.133 0.072 1.00 0.59 H new ATOM 0 HG3 GLN A 41 10.387 0.035 -0.109 1.00 0.59 H new ATOM 0 HE21 GLN A 41 11.172 -0.239 -2.515 1.00 1.93 H new ATOM 0 HE22 GLN A 41 11.245 1.249 -3.464 1.00 1.93 H new ATOM 636 N VAL A 42 7.352 0.717 -3.490 1.00 0.48 N ATOM 637 CA VAL A 42 7.346 1.774 -4.494 1.00 0.49 C ATOM 638 C VAL A 42 5.958 2.382 -4.666 1.00 0.42 C ATOM 639 O VAL A 42 5.820 3.542 -5.046 1.00 0.46 O ATOM 640 CB VAL A 42 7.910 1.214 -5.806 1.00 0.57 C ATOM 641 CG1 VAL A 42 6.856 0.625 -6.752 1.00 0.71 C ATOM 642 CG2 VAL A 42 8.730 2.280 -6.537 1.00 0.61 C ATOM 0 H VAL A 42 7.665 -0.192 -3.831 1.00 0.48 H new ATOM 0 HA VAL A 42 7.984 2.593 -4.163 1.00 0.49 H new ATOM 0 HB VAL A 42 8.548 0.381 -5.512 1.00 0.57 H new ATOM 0 HG11 VAL A 42 7.343 0.253 -7.653 1.00 0.71 H new ATOM 0 HG12 VAL A 42 6.338 -0.195 -6.255 1.00 0.71 H new ATOM 0 HG13 VAL A 42 6.136 1.398 -7.021 1.00 0.71 H new ATOM 0 HG21 VAL A 42 9.122 1.864 -7.465 1.00 0.61 H new ATOM 0 HG22 VAL A 42 8.095 3.136 -6.763 1.00 0.61 H new ATOM 0 HG23 VAL A 42 9.558 2.599 -5.904 1.00 0.61 H new ATOM 652 N CYS A 43 4.918 1.598 -4.384 1.00 0.33 N ATOM 653 CA CYS A 43 3.572 2.130 -4.528 1.00 0.28 C ATOM 654 C CYS A 43 3.247 3.042 -3.365 1.00 0.26 C ATOM 655 O CYS A 43 2.528 4.018 -3.544 1.00 0.29 O ATOM 656 CB CYS A 43 2.550 1.020 -4.468 1.00 0.24 C ATOM 657 SG CYS A 43 2.496 0.191 -6.087 1.00 0.25 S ATOM 0 H CYS A 43 4.979 0.630 -4.067 1.00 0.33 H new ATOM 0 HA CYS A 43 3.536 2.654 -5.483 1.00 0.28 H new ATOM 0 HB2 CYS A 43 2.812 0.307 -3.686 1.00 0.24 H new ATOM 0 HB3 CYS A 43 1.569 1.423 -4.216 1.00 0.24 H new ATOM 0 HG CYS A 43 1.374 0.471 -6.681 1.00 0.25 H new ATOM 662 N VAL A 44 3.700 2.687 -2.163 1.00 0.24 N ATOM 663 CA VAL A 44 3.414 3.439 -0.961 1.00 0.25 C ATOM 664 C VAL A 44 3.855 4.884 -1.154 1.00 0.28 C ATOM 665 O VAL A 44 3.248 5.794 -0.595 1.00 0.28 O ATOM 666 CB VAL A 44 4.092 2.727 0.225 1.00 0.29 C ATOM 667 CG1 VAL A 44 5.367 3.388 0.737 1.00 0.33 C ATOM 668 CG2 VAL A 44 3.093 2.603 1.362 1.00 0.30 C ATOM 0 H VAL A 44 4.279 1.862 -2.004 1.00 0.24 H new ATOM 0 HA VAL A 44 2.346 3.477 -0.745 1.00 0.25 H new ATOM 0 HB VAL A 44 4.405 1.753 -0.151 1.00 0.29 H new ATOM 0 HG11 VAL A 44 5.766 2.811 1.571 1.00 0.33 H new ATOM 0 HG12 VAL A 44 6.105 3.425 -0.065 1.00 0.33 H new ATOM 0 HG13 VAL A 44 5.143 4.401 1.071 1.00 0.33 H new ATOM 0 HG21 VAL A 44 3.564 2.100 2.207 1.00 0.30 H new ATOM 0 HG22 VAL A 44 2.765 3.596 1.668 1.00 0.30 H new ATOM 0 HG23 VAL A 44 2.232 2.023 1.028 1.00 0.30 H new ATOM 678 N ASP A 45 4.898 5.071 -1.964 1.00 0.30 N ATOM 679 CA ASP A 45 5.444 6.382 -2.289 1.00 0.35 C ATOM 680 C ASP A 45 4.470 7.165 -3.166 1.00 0.34 C ATOM 681 O ASP A 45 3.819 8.090 -2.688 1.00 0.34 O ATOM 682 CB ASP A 45 6.802 6.239 -2.978 1.00 0.41 C ATOM 683 CG ASP A 45 7.288 7.615 -3.422 1.00 0.53 C ATOM 684 OD1 ASP A 45 7.632 8.407 -2.519 1.00 1.61 O ATOM 685 OD2 ASP A 45 7.244 7.864 -4.646 1.00 1.67 O ATOM 0 H ASP A 45 5.392 4.302 -2.417 1.00 0.30 H new ATOM 0 HA ASP A 45 5.588 6.937 -1.362 1.00 0.35 H new ATOM 0 HB2 ASP A 45 7.523 5.788 -2.296 1.00 0.41 H new ATOM 0 HB3 ASP A 45 6.718 5.575 -3.838 1.00 0.41 H new ATOM 690 N GLN A 46 4.324 6.787 -4.440 1.00 0.37 N ATOM 691 CA GLN A 46 3.452 7.498 -5.373 1.00 0.41 C ATOM 692 C GLN A 46 2.035 7.664 -4.812 1.00 0.37 C ATOM 693 O GLN A 46 1.343 8.633 -5.112 1.00 0.43 O ATOM 694 CB GLN A 46 3.445 6.803 -6.744 1.00 0.47 C ATOM 695 CG GLN A 46 3.040 5.324 -6.665 1.00 2.32 C ATOM 696 CD GLN A 46 2.953 4.670 -8.041 1.00 2.89 C ATOM 697 OE1 GLN A 46 3.661 5.036 -8.972 1.00 2.18 O ATOM 698 NE2 GLN A 46 2.078 3.686 -8.202 1.00 4.75 N ATOM 0 H GLN A 46 4.804 5.985 -4.849 1.00 0.37 H new ATOM 0 HA GLN A 46 3.854 8.502 -5.509 1.00 0.41 H new ATOM 0 HB2 GLN A 46 2.757 7.327 -7.407 1.00 0.47 H new ATOM 0 HB3 GLN A 46 4.437 6.879 -7.189 1.00 0.47 H new ATOM 0 HG2 GLN A 46 3.764 4.784 -6.054 1.00 2.32 H new ATOM 0 HG3 GLN A 46 2.075 5.241 -6.164 1.00 2.32 H new ATOM 0 HE21 GLN A 46 1.494 3.390 -7.420 1.00 4.75 H new ATOM 0 HE22 GLN A 46 1.989 3.226 -9.108 1.00 4.75 H new ATOM 707 N TRP A 47 1.598 6.720 -3.981 1.00 0.30 N ATOM 708 CA TRP A 47 0.326 6.793 -3.302 1.00 0.29 C ATOM 709 C TRP A 47 0.299 7.926 -2.291 1.00 0.30 C ATOM 710 O TRP A 47 -0.596 8.759 -2.329 1.00 0.33 O ATOM 711 CB TRP A 47 0.044 5.467 -2.614 1.00 0.27 C ATOM 712 CG TRP A 47 -1.322 5.408 -2.037 1.00 0.28 C ATOM 713 CD1 TRP A 47 -1.635 5.221 -0.738 1.00 0.34 C ATOM 714 CD2 TRP A 47 -2.580 5.578 -2.746 1.00 0.27 C ATOM 715 NE1 TRP A 47 -3.007 5.213 -0.607 1.00 0.35 N ATOM 716 CE2 TRP A 47 -3.634 5.353 -1.824 1.00 0.29 C ATOM 717 CE3 TRP A 47 -2.940 5.871 -4.077 1.00 0.30 C ATOM 718 CZ2 TRP A 47 -4.972 5.299 -2.224 1.00 0.31 C ATOM 719 CZ3 TRP A 47 -4.288 5.940 -4.464 1.00 0.36 C ATOM 720 CH2 TRP A 47 -5.308 5.616 -3.552 1.00 0.37 C ATOM 0 H TRP A 47 2.130 5.877 -3.764 1.00 0.30 H new ATOM 0 HA TRP A 47 -0.448 6.995 -4.042 1.00 0.29 H new ATOM 0 HB2 TRP A 47 0.168 4.655 -3.331 1.00 0.27 H new ATOM 0 HB3 TRP A 47 0.777 5.308 -1.823 1.00 0.27 H new ATOM 0 HD1 TRP A 47 -0.926 5.098 0.068 1.00 0.34 H new ATOM 0 HE1 TRP A 47 -3.497 5.115 0.282 1.00 0.35 H new ATOM 0 HE3 TRP A 47 -2.167 6.045 -4.811 1.00 0.30 H new ATOM 0 HZ2 TRP A 47 -5.741 5.016 -1.520 1.00 0.31 H new ATOM 0 HZ3 TRP A 47 -4.543 6.244 -5.469 1.00 0.36 H new ATOM 0 HH2 TRP A 47 -6.340 5.611 -3.869 1.00 0.37 H new ATOM 731 N LEU A 48 1.276 7.971 -1.390 1.00 0.31 N ATOM 732 CA LEU A 48 1.464 9.072 -0.467 1.00 0.36 C ATOM 733 C LEU A 48 1.428 10.425 -1.180 1.00 0.39 C ATOM 734 O LEU A 48 0.919 11.388 -0.610 1.00 0.46 O ATOM 735 CB LEU A 48 2.775 8.857 0.303 1.00 0.39 C ATOM 736 CG LEU A 48 2.555 8.199 1.670 1.00 0.47 C ATOM 737 CD1 LEU A 48 3.911 7.824 2.265 1.00 0.58 C ATOM 738 CD2 LEU A 48 1.839 9.133 2.652 1.00 0.56 C ATOM 0 H LEU A 48 1.967 7.229 -1.284 1.00 0.31 H new ATOM 0 HA LEU A 48 0.637 9.090 0.243 1.00 0.36 H new ATOM 0 HB2 LEU A 48 3.444 8.235 -0.292 1.00 0.39 H new ATOM 0 HB3 LEU A 48 3.272 9.817 0.442 1.00 0.39 H new ATOM 0 HG LEU A 48 1.930 7.320 1.516 1.00 0.47 H new ATOM 0 HD11 LEU A 48 3.764 7.355 3.238 1.00 0.58 H new ATOM 0 HD12 LEU A 48 4.420 7.127 1.599 1.00 0.58 H new ATOM 0 HD13 LEU A 48 4.518 8.722 2.383 1.00 0.58 H new ATOM 0 HD21 LEU A 48 1.705 8.624 3.606 1.00 0.56 H new ATOM 0 HD22 LEU A 48 2.437 10.032 2.801 1.00 0.56 H new ATOM 0 HD23 LEU A 48 0.865 9.408 2.248 1.00 0.56 H new ATOM 750 N ILE A 49 1.949 10.526 -2.408 1.00 0.38 N ATOM 751 CA ILE A 49 1.848 11.747 -3.186 1.00 0.41 C ATOM 752 C ILE A 49 0.385 12.082 -3.508 1.00 0.41 C ATOM 753 O ILE A 49 0.012 13.252 -3.449 1.00 0.54 O ATOM 754 CB ILE A 49 2.715 11.634 -4.446 1.00 0.46 C ATOM 755 CG1 ILE A 49 4.156 11.229 -4.128 1.00 0.57 C ATOM 756 CG2 ILE A 49 2.681 12.932 -5.254 1.00 0.51 C ATOM 757 CD1 ILE A 49 4.854 12.191 -3.180 1.00 0.69 C ATOM 0 H ILE A 49 2.445 9.769 -2.878 1.00 0.38 H new ATOM 0 HA ILE A 49 2.228 12.580 -2.594 1.00 0.41 H new ATOM 0 HB ILE A 49 2.286 10.837 -5.053 1.00 0.46 H new ATOM 0 HG12 ILE A 49 4.158 10.231 -3.689 1.00 0.57 H new ATOM 0 HG13 ILE A 49 4.723 11.169 -5.057 1.00 0.57 H new ATOM 0 HG21 ILE A 49 3.304 12.824 -6.142 1.00 0.51 H new ATOM 0 HG22 ILE A 49 1.655 13.147 -5.554 1.00 0.51 H new ATOM 0 HG23 ILE A 49 3.059 13.751 -4.643 1.00 0.51 H new ATOM 0 HD11 ILE A 49 5.871 11.846 -2.996 1.00 0.69 H new ATOM 0 HD12 ILE A 49 4.883 13.185 -3.626 1.00 0.69 H new ATOM 0 HD13 ILE A 49 4.309 12.233 -2.237 1.00 0.69 H new ATOM 769 N THR A 50 -0.445 11.103 -3.886 1.00 0.40 N ATOM 770 CA THR A 50 -1.833 11.366 -4.238 1.00 0.50 C ATOM 771 C THR A 50 -2.718 11.285 -2.993 1.00 0.39 C ATOM 772 O THR A 50 -3.161 12.301 -2.458 1.00 0.46 O ATOM 773 CB THR A 50 -2.279 10.392 -5.339 1.00 0.67 C ATOM 774 OG1 THR A 50 -1.990 9.055 -4.988 1.00 1.76 O ATOM 775 CG2 THR A 50 -1.552 10.695 -6.650 1.00 1.75 C ATOM 0 H THR A 50 -0.173 10.122 -3.954 1.00 0.40 H new ATOM 0 HA THR A 50 -1.931 12.377 -4.633 1.00 0.50 H new ATOM 0 HB THR A 50 -3.355 10.519 -5.459 1.00 0.67 H new ATOM 0 HG1 THR A 50 -2.286 8.457 -5.706 1.00 1.76 H new ATOM 0 HG21 THR A 50 -1.881 9.995 -7.418 1.00 1.75 H new ATOM 0 HG22 THR A 50 -1.780 11.713 -6.965 1.00 1.75 H new ATOM 0 HG23 THR A 50 -0.477 10.593 -6.502 1.00 1.75 H new ATOM 783 N ASN A 51 -3.005 10.073 -2.525 1.00 0.34 N ATOM 784 CA ASN A 51 -3.879 9.835 -1.396 1.00 0.33 C ATOM 785 C ASN A 51 -3.033 9.591 -0.154 1.00 0.53 C ATOM 786 O ASN A 51 -2.551 8.485 0.076 1.00 1.15 O ATOM 787 CB ASN A 51 -4.769 8.623 -1.682 1.00 0.73 C ATOM 788 CG ASN A 51 -6.053 9.014 -2.397 1.00 2.00 C ATOM 789 OD1 ASN A 51 -6.048 9.796 -3.336 1.00 3.21 O ATOM 790 ND2 ASN A 51 -7.191 8.498 -1.950 1.00 2.54 N ATOM 0 H ASN A 51 -2.626 9.218 -2.932 1.00 0.34 H new ATOM 0 HA ASN A 51 -4.516 10.703 -1.229 1.00 0.33 H new ATOM 0 HB2 ASN A 51 -4.219 7.905 -2.291 1.00 0.73 H new ATOM 0 HB3 ASN A 51 -5.014 8.124 -0.744 1.00 0.73 H new ATOM 0 HD21 ASN A 51 -8.075 8.753 -2.391 1.00 2.54 H new ATOM 0 HD22 ASN A 51 -7.182 7.846 -1.165 1.00 2.54 H new ATOM 797 N LYS A 52 -2.947 10.589 0.727 1.00 0.62 N ATOM 798 CA LYS A 52 -2.293 10.456 2.029 1.00 0.80 C ATOM 799 C LYS A 52 -3.177 9.701 3.037 1.00 0.67 C ATOM 800 O LYS A 52 -3.179 10.020 4.223 1.00 0.61 O ATOM 801 CB LYS A 52 -1.953 11.860 2.555 1.00 1.10 C ATOM 802 CG LYS A 52 -0.956 12.586 1.639 1.00 2.09 C ATOM 803 CD LYS A 52 -0.882 14.080 1.963 1.00 2.28 C ATOM 804 CE LYS A 52 -0.400 14.312 3.399 1.00 2.90 C ATOM 805 NZ LYS A 52 -0.384 15.749 3.743 1.00 3.86 N ATOM 0 H LYS A 52 -3.332 11.518 0.556 1.00 0.62 H new ATOM 0 HA LYS A 52 -1.381 9.871 1.907 1.00 0.80 H new ATOM 0 HB2 LYS A 52 -2.867 12.449 2.637 1.00 1.10 H new ATOM 0 HB3 LYS A 52 -1.534 11.781 3.558 1.00 1.10 H new ATOM 0 HG2 LYS A 52 0.032 12.139 1.749 1.00 2.09 H new ATOM 0 HG3 LYS A 52 -1.252 12.452 0.599 1.00 2.09 H new ATOM 0 HD2 LYS A 52 -0.205 14.573 1.265 1.00 2.28 H new ATOM 0 HD3 LYS A 52 -1.864 14.533 1.829 1.00 2.28 H new ATOM 0 HE2 LYS A 52 -1.051 13.779 4.092 1.00 2.90 H new ATOM 0 HE3 LYS A 52 0.601 13.898 3.519 1.00 2.90 H new ATOM 0 HZ1 LYS A 52 -0.053 15.868 4.722 1.00 3.86 H new ATOM 0 HZ2 LYS A 52 0.256 16.254 3.097 1.00 3.86 H new ATOM 0 HZ3 LYS A 52 -1.344 16.138 3.653 1.00 3.86 H new ATOM 819 N LYS A 53 -3.941 8.704 2.591 1.00 0.67 N ATOM 820 CA LYS A 53 -4.868 7.948 3.409 1.00 0.58 C ATOM 821 C LYS A 53 -4.731 6.491 3.043 1.00 0.55 C ATOM 822 O LYS A 53 -4.178 6.136 1.999 1.00 0.70 O ATOM 823 CB LYS A 53 -6.310 8.400 3.161 1.00 0.65 C ATOM 824 CG LYS A 53 -6.479 9.866 3.556 1.00 0.73 C ATOM 825 CD LYS A 53 -7.951 10.268 3.570 1.00 0.99 C ATOM 826 CE LYS A 53 -8.374 10.605 2.144 1.00 1.87 C ATOM 827 NZ LYS A 53 -8.554 12.065 1.984 1.00 2.51 N ATOM 0 H LYS A 53 -3.926 8.396 1.619 1.00 0.67 H new ATOM 0 HA LYS A 53 -4.639 8.110 4.462 1.00 0.58 H new ATOM 0 HB2 LYS A 53 -6.565 8.268 2.109 1.00 0.65 H new ATOM 0 HB3 LYS A 53 -6.997 7.779 3.736 1.00 0.65 H new ATOM 0 HG2 LYS A 53 -6.045 10.032 4.542 1.00 0.73 H new ATOM 0 HG3 LYS A 53 -5.933 10.499 2.856 1.00 0.73 H new ATOM 0 HD2 LYS A 53 -8.562 9.456 3.964 1.00 0.99 H new ATOM 0 HD3 LYS A 53 -8.103 11.127 4.223 1.00 0.99 H new ATOM 0 HE2 LYS A 53 -7.621 10.247 1.442 1.00 1.87 H new ATOM 0 HE3 LYS A 53 -9.304 10.090 1.904 1.00 1.87 H new ATOM 0 HZ1 LYS A 53 -8.842 12.274 1.007 1.00 2.51 H new ATOM 0 HZ2 LYS A 53 -9.289 12.398 2.640 1.00 2.51 H new ATOM 0 HZ3 LYS A 53 -7.658 12.550 2.192 1.00 2.51 H new ATOM 841 N CYS A 54 -5.266 5.643 3.908 1.00 0.40 N ATOM 842 CA CYS A 54 -5.164 4.219 3.672 1.00 0.33 C ATOM 843 C CYS A 54 -6.086 3.901 2.487 1.00 0.35 C ATOM 844 O CYS A 54 -7.255 4.275 2.523 1.00 0.39 O ATOM 845 CB CYS A 54 -5.621 3.504 4.934 1.00 0.36 C ATOM 846 SG CYS A 54 -5.349 1.715 4.766 1.00 0.56 S ATOM 0 H CYS A 54 -5.762 5.910 4.758 1.00 0.40 H new ATOM 0 HA CYS A 54 -4.148 3.898 3.441 1.00 0.33 H new ATOM 0 HB2 CYS A 54 -5.073 3.884 5.796 1.00 0.36 H new ATOM 0 HB3 CYS A 54 -6.677 3.705 5.114 1.00 0.36 H new ATOM 0 HG CYS A 54 -5.823 1.104 5.811 1.00 0.56 H new ATOM 851 N PRO A 55 -5.618 3.223 1.432 1.00 0.37 N ATOM 852 CA PRO A 55 -6.487 2.846 0.328 1.00 0.42 C ATOM 853 C PRO A 55 -7.573 1.857 0.757 1.00 0.46 C ATOM 854 O PRO A 55 -8.617 1.772 0.115 1.00 0.61 O ATOM 855 CB PRO A 55 -5.590 2.204 -0.727 1.00 0.43 C ATOM 856 CG PRO A 55 -4.173 2.247 -0.185 1.00 0.79 C ATOM 857 CD PRO A 55 -4.275 2.704 1.266 1.00 0.41 C ATOM 0 HA PRO A 55 -7.005 3.727 -0.052 1.00 0.42 H new ATOM 0 HB2 PRO A 55 -5.898 1.177 -0.923 1.00 0.43 H new ATOM 0 HB3 PRO A 55 -5.659 2.743 -1.672 1.00 0.43 H new ATOM 0 HG2 PRO A 55 -3.703 1.265 -0.250 1.00 0.79 H new ATOM 0 HG3 PRO A 55 -3.557 2.934 -0.765 1.00 0.79 H new ATOM 0 HD2 PRO A 55 -4.091 1.875 1.949 1.00 0.41 H new ATOM 0 HD3 PRO A 55 -3.531 3.470 1.486 1.00 0.41 H new ATOM 865 N ILE A 56 -7.316 1.071 1.807 1.00 0.41 N ATOM 866 CA ILE A 56 -8.271 0.086 2.289 1.00 0.46 C ATOM 867 C ILE A 56 -9.185 0.769 3.297 1.00 0.52 C ATOM 868 O ILE A 56 -10.372 0.941 3.036 1.00 0.66 O ATOM 869 CB ILE A 56 -7.535 -1.143 2.839 1.00 0.44 C ATOM 870 CG1 ILE A 56 -6.951 -1.886 1.625 1.00 0.49 C ATOM 871 CG2 ILE A 56 -8.487 -2.071 3.610 1.00 0.48 C ATOM 872 CD1 ILE A 56 -5.841 -2.846 2.028 1.00 1.01 C ATOM 0 H ILE A 56 -6.446 1.104 2.338 1.00 0.41 H new ATOM 0 HA ILE A 56 -8.898 -0.294 1.483 1.00 0.46 H new ATOM 0 HB ILE A 56 -6.757 -0.834 3.537 1.00 0.44 H new ATOM 0 HG12 ILE A 56 -7.744 -2.439 1.122 1.00 0.49 H new ATOM 0 HG13 ILE A 56 -6.563 -1.162 0.909 1.00 0.49 H new ATOM 0 HG21 ILE A 56 -7.932 -2.931 3.985 1.00 0.48 H new ATOM 0 HG22 ILE A 56 -8.925 -1.528 4.447 1.00 0.48 H new ATOM 0 HG23 ILE A 56 -9.280 -2.413 2.945 1.00 0.48 H new ATOM 0 HD11 ILE A 56 -5.456 -3.350 1.141 1.00 1.01 H new ATOM 0 HD12 ILE A 56 -5.035 -2.290 2.508 1.00 1.01 H new ATOM 0 HD13 ILE A 56 -6.235 -3.586 2.724 1.00 1.01 H new ATOM 884 N CYS A 57 -8.639 1.160 4.451 1.00 0.50 N ATOM 885 CA CYS A 57 -9.440 1.635 5.568 1.00 0.57 C ATOM 886 C CYS A 57 -9.852 3.112 5.402 1.00 0.48 C ATOM 887 O CYS A 57 -10.699 3.589 6.148 1.00 0.51 O ATOM 888 CB CYS A 57 -8.703 1.324 6.886 1.00 0.66 C ATOM 889 SG CYS A 57 -6.976 1.898 6.969 1.00 0.60 S ATOM 0 H CYS A 57 -7.635 1.154 4.631 1.00 0.50 H new ATOM 0 HA CYS A 57 -10.389 1.100 5.594 1.00 0.57 H new ATOM 0 HB2 CYS A 57 -9.258 1.775 7.708 1.00 0.66 H new ATOM 0 HB3 CYS A 57 -8.718 0.246 7.045 1.00 0.66 H new ATOM 0 HG CYS A 57 -6.513 2.055 5.765 1.00 0.60 H new ATOM 894 N ARG A 58 -9.336 3.824 4.389 1.00 0.45 N ATOM 895 CA ARG A 58 -9.837 5.123 3.911 1.00 0.49 C ATOM 896 C ARG A 58 -9.646 6.270 4.895 1.00 0.55 C ATOM 897 O ARG A 58 -10.310 7.295 4.765 1.00 0.72 O ATOM 898 CB ARG A 58 -11.301 4.981 3.423 1.00 0.59 C ATOM 899 CG ARG A 58 -11.408 4.952 1.895 1.00 0.91 C ATOM 900 CD ARG A 58 -10.404 3.958 1.305 1.00 3.30 C ATOM 901 NE ARG A 58 -10.856 3.353 0.045 1.00 4.48 N ATOM 902 CZ ARG A 58 -11.042 3.960 -1.131 1.00 4.82 C ATOM 903 NH1 ARG A 58 -10.860 5.276 -1.246 1.00 4.48 N ATOM 904 NH2 ARG A 58 -11.408 3.246 -2.195 1.00 5.99 N ATOM 0 H ARG A 58 -8.527 3.499 3.859 1.00 0.45 H new ATOM 0 HA ARG A 58 -9.217 5.409 3.062 1.00 0.49 H new ATOM 0 HB2 ARG A 58 -11.730 4.066 3.832 1.00 0.59 H new ATOM 0 HB3 ARG A 58 -11.892 5.811 3.810 1.00 0.59 H new ATOM 0 HG2 ARG A 58 -12.420 4.673 1.601 1.00 0.91 H new ATOM 0 HG3 ARG A 58 -11.222 5.948 1.493 1.00 0.91 H new ATOM 0 HD2 ARG A 58 -9.456 4.468 1.135 1.00 3.30 H new ATOM 0 HD3 ARG A 58 -10.216 3.168 2.032 1.00 3.30 H new ATOM 0 HE ARG A 58 -11.051 2.352 0.071 1.00 4.48 H new ATOM 0 HH11 ARG A 58 -10.577 5.825 -0.434 1.00 4.48 H new ATOM 0 HH12 ARG A 58 -11.003 5.734 -2.146 1.00 4.48 H new ATOM 0 HH21 ARG A 58 -11.545 2.239 -2.111 1.00 5.99 H new ATOM 0 HH22 ARG A 58 -11.551 3.707 -3.094 1.00 5.99 H new ATOM 918 N VAL A 59 -8.660 6.178 5.786 1.00 0.47 N ATOM 919 CA VAL A 59 -8.386 7.256 6.725 1.00 0.53 C ATOM 920 C VAL A 59 -6.951 7.706 6.625 1.00 0.49 C ATOM 921 O VAL A 59 -6.066 6.929 6.288 1.00 0.40 O ATOM 922 CB VAL A 59 -8.688 6.845 8.163 1.00 0.58 C ATOM 923 CG1 VAL A 59 -9.979 6.046 8.213 1.00 0.64 C ATOM 924 CG2 VAL A 59 -7.567 6.044 8.822 1.00 0.53 C ATOM 0 H VAL A 59 -8.042 5.371 5.875 1.00 0.47 H new ATOM 0 HA VAL A 59 -9.044 8.083 6.456 1.00 0.53 H new ATOM 0 HB VAL A 59 -8.785 7.771 8.730 1.00 0.58 H new ATOM 0 HG11 VAL A 59 -10.188 5.756 9.243 1.00 0.64 H new ATOM 0 HG12 VAL A 59 -10.799 6.656 7.834 1.00 0.64 H new ATOM 0 HG13 VAL A 59 -9.878 5.152 7.598 1.00 0.64 H new ATOM 0 HG21 VAL A 59 -7.854 5.788 9.842 1.00 0.53 H new ATOM 0 HG22 VAL A 59 -7.390 5.130 8.254 1.00 0.53 H new ATOM 0 HG23 VAL A 59 -6.655 6.641 8.841 1.00 0.53 H new ATOM 934 N ASP A 60 -6.697 8.956 6.965 1.00 0.55 N ATOM 935 CA ASP A 60 -5.358 9.461 7.017 1.00 0.48 C ATOM 936 C ASP A 60 -4.696 8.763 8.183 1.00 0.40 C ATOM 937 O ASP A 60 -5.199 8.801 9.302 1.00 0.54 O ATOM 938 CB ASP A 60 -5.338 10.986 7.213 1.00 0.64 C ATOM 939 CG ASP A 60 -6.379 11.744 6.379 1.00 0.77 C ATOM 940 OD1 ASP A 60 -7.583 11.580 6.684 1.00 1.34 O ATOM 941 OD2 ASP A 60 -5.984 12.420 5.400 1.00 2.04 O ATOM 0 H ASP A 60 -7.415 9.638 7.210 1.00 0.55 H new ATOM 0 HA ASP A 60 -4.833 9.269 6.081 1.00 0.48 H new ATOM 0 HB2 ASP A 60 -5.504 11.207 8.267 1.00 0.64 H new ATOM 0 HB3 ASP A 60 -4.346 11.360 6.961 1.00 0.64 H new ATOM 946 N ILE A 61 -3.583 8.091 7.909 1.00 0.33 N ATOM 947 CA ILE A 61 -2.861 7.343 8.910 1.00 0.48 C ATOM 948 C ILE A 61 -2.478 8.237 10.095 1.00 0.58 C ATOM 949 O ILE A 61 -2.393 7.756 11.221 1.00 0.79 O ATOM 950 CB ILE A 61 -1.654 6.690 8.245 1.00 0.58 C ATOM 951 CG1 ILE A 61 -2.060 5.875 7.001 1.00 0.70 C ATOM 952 CG2 ILE A 61 -1.006 5.740 9.236 1.00 0.82 C ATOM 953 CD1 ILE A 61 -1.896 6.645 5.692 1.00 0.73 C ATOM 0 H ILE A 61 -3.162 8.055 6.981 1.00 0.33 H new ATOM 0 HA ILE A 61 -3.492 6.558 9.326 1.00 0.48 H new ATOM 0 HB ILE A 61 -0.970 7.481 7.938 1.00 0.58 H new ATOM 0 HG12 ILE A 61 -1.458 4.967 6.958 1.00 0.70 H new ATOM 0 HG13 ILE A 61 -3.100 5.564 7.103 1.00 0.70 H new ATOM 0 HG21 ILE A 61 -0.141 5.266 8.773 1.00 0.82 H new ATOM 0 HG22 ILE A 61 -0.687 6.296 10.117 1.00 0.82 H new ATOM 0 HG23 ILE A 61 -1.725 4.975 9.530 1.00 0.82 H new ATOM 0 HD11 ILE A 61 -2.199 6.013 4.858 1.00 0.73 H new ATOM 0 HD12 ILE A 61 -2.519 7.539 5.715 1.00 0.73 H new ATOM 0 HD13 ILE A 61 -0.852 6.933 5.568 1.00 0.73 H new