USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 369 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 CYS SG : rot 140:sc= 1.87 USER MOD Set 1.2: A 37 HIS : no HE2:sc= -0.442 K(o=0.12,f=-3.5) USER MOD Set 1.3: A 54 CYS SG : rot 153:sc= 0.885 USER MOD Set 1.4: A 57 CYS SG : rot -55:sc= -2.19! USER MOD Set 2.1: A 17 CYS SG : rot 120:sc= 0.548 USER MOD Set 2.2: A 20 CYS SG : rot 95:sc= -4.83! USER MOD Set 2.3: A 40 HIS : no HD1:sc= -0.63 X(o=-12,f=-12) USER MOD Set 2.4: A 43 CYS SG : rot -115:sc= -6.6! USER MOD Set 3.1: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 30:sc= 0.821 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.0389 X(o=-0.039,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 127:sc= 0.17 USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -142:sc= 0.84 (180deg=-1.73!) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.230 -7.947 4.069 1.00 0.55 N ATOM 186 CA GLU A 14 -0.826 -7.843 2.691 1.00 0.56 C ATOM 187 C GLU A 14 -1.875 -8.582 1.875 1.00 0.77 C ATOM 188 O GLU A 14 -2.117 -9.762 2.113 1.00 1.28 O ATOM 189 CB GLU A 14 0.557 -8.495 2.532 1.00 0.95 C ATOM 190 CG GLU A 14 1.049 -8.552 1.078 1.00 2.34 C ATOM 191 CD GLU A 14 0.609 -9.806 0.314 1.00 3.09 C ATOM 192 OE1 GLU A 14 1.175 -10.879 0.620 1.00 3.28 O ATOM 193 OE2 GLU A 14 -0.224 -9.662 -0.610 1.00 4.55 O ATOM 0 HA GLU A 14 -0.751 -6.808 2.357 1.00 0.56 H new ATOM 0 HB2 GLU A 14 1.281 -7.941 3.130 1.00 0.95 H new ATOM 0 HB3 GLU A 14 0.520 -9.508 2.934 1.00 0.95 H new ATOM 0 HG2 GLU A 14 0.685 -7.671 0.548 1.00 2.34 H new ATOM 0 HG3 GLU A 14 2.138 -8.500 1.072 1.00 2.34 H new ATOM 200 N GLU A 15 -2.490 -7.896 0.918 1.00 0.81 N ATOM 201 CA GLU A 15 -3.171 -8.556 -0.173 1.00 1.02 C ATOM 202 C GLU A 15 -2.877 -7.813 -1.477 1.00 1.05 C ATOM 203 O GLU A 15 -2.118 -6.842 -1.503 1.00 2.12 O ATOM 204 CB GLU A 15 -4.683 -8.651 0.110 1.00 1.37 C ATOM 205 CG GLU A 15 -5.043 -9.829 1.019 1.00 1.69 C ATOM 206 CD GLU A 15 -6.534 -10.149 0.893 1.00 2.17 C ATOM 207 OE1 GLU A 15 -7.343 -9.313 1.353 1.00 3.13 O ATOM 208 OE2 GLU A 15 -6.849 -11.201 0.291 1.00 2.84 O ATOM 0 H GLU A 15 -2.527 -6.877 0.882 1.00 0.81 H new ATOM 0 HA GLU A 15 -2.803 -9.577 -0.272 1.00 1.02 H new ATOM 0 HB2 GLU A 15 -5.020 -7.724 0.573 1.00 1.37 H new ATOM 0 HB3 GLU A 15 -5.219 -8.749 -0.834 1.00 1.37 H new ATOM 0 HG2 GLU A 15 -4.451 -10.703 0.748 1.00 1.69 H new ATOM 0 HG3 GLU A 15 -4.800 -9.588 2.054 1.00 1.69 H new ATOM 215 N LYS A 16 -3.515 -8.277 -2.558 1.00 0.81 N ATOM 216 CA LYS A 16 -3.499 -7.724 -3.904 1.00 0.72 C ATOM 217 C LYS A 16 -3.368 -6.202 -3.890 1.00 0.67 C ATOM 218 O LYS A 16 -4.206 -5.510 -3.309 1.00 0.97 O ATOM 219 CB LYS A 16 -4.789 -8.201 -4.593 1.00 0.85 C ATOM 220 CG LYS A 16 -5.128 -7.487 -5.909 1.00 2.18 C ATOM 221 CD LYS A 16 -6.401 -6.656 -5.738 1.00 3.38 C ATOM 222 CE LYS A 16 -6.682 -5.870 -7.020 1.00 5.06 C ATOM 223 NZ LYS A 16 -7.989 -5.181 -6.954 1.00 6.07 N ATOM 0 H LYS A 16 -4.098 -9.112 -2.503 1.00 0.81 H new ATOM 0 HA LYS A 16 -2.628 -8.073 -4.458 1.00 0.72 H new ATOM 0 HB2 LYS A 16 -4.703 -9.270 -4.789 1.00 0.85 H new ATOM 0 HB3 LYS A 16 -5.621 -8.070 -3.902 1.00 0.85 H new ATOM 0 HG2 LYS A 16 -4.300 -6.843 -6.207 1.00 2.18 H new ATOM 0 HG3 LYS A 16 -5.265 -8.219 -6.705 1.00 2.18 H new ATOM 0 HD2 LYS A 16 -7.244 -7.308 -5.508 1.00 3.38 H new ATOM 0 HD3 LYS A 16 -6.289 -5.971 -4.898 1.00 3.38 H new ATOM 0 HE2 LYS A 16 -5.891 -5.138 -7.181 1.00 5.06 H new ATOM 0 HE3 LYS A 16 -6.668 -6.547 -7.874 1.00 5.06 H new ATOM 0 HZ1 LYS A 16 -8.150 -4.657 -7.838 1.00 6.07 H new ATOM 0 HZ2 LYS A 16 -8.745 -5.883 -6.825 1.00 6.07 H new ATOM 0 HZ3 LYS A 16 -7.992 -4.518 -6.153 1.00 6.07 H new ATOM 237 N CYS A 17 -2.342 -5.683 -4.572 1.00 0.44 N ATOM 238 CA CYS A 17 -2.114 -4.266 -4.655 1.00 0.38 C ATOM 239 C CYS A 17 -3.346 -3.636 -5.303 1.00 0.41 C ATOM 240 O CYS A 17 -3.924 -4.144 -6.265 1.00 0.51 O ATOM 241 CB CYS A 17 -0.841 -3.963 -5.457 1.00 0.34 C ATOM 242 SG CYS A 17 -0.081 -2.364 -5.024 1.00 0.28 S ATOM 0 H CYS A 17 -1.656 -6.246 -5.076 1.00 0.44 H new ATOM 0 HA CYS A 17 -1.962 -3.846 -3.661 1.00 0.38 H new ATOM 0 HB2 CYS A 17 -0.116 -4.759 -5.289 1.00 0.34 H new ATOM 0 HB3 CYS A 17 -1.080 -3.968 -6.520 1.00 0.34 H new ATOM 0 HG CYS A 17 1.126 -2.562 -4.585 1.00 0.28 H new ATOM 247 N THR A 18 -3.737 -2.489 -4.781 1.00 0.40 N ATOM 248 CA THR A 18 -4.889 -1.772 -5.295 1.00 0.47 C ATOM 249 C THR A 18 -4.446 -0.454 -5.898 1.00 0.38 C ATOM 250 O THR A 18 -5.116 0.062 -6.784 1.00 0.45 O ATOM 251 CB THR A 18 -5.996 -1.704 -4.246 1.00 0.68 C ATOM 252 OG1 THR A 18 -7.250 -1.882 -4.876 1.00 1.82 O ATOM 253 CG2 THR A 18 -5.995 -0.390 -3.481 1.00 1.25 C ATOM 0 H THR A 18 -3.271 -2.032 -3.997 1.00 0.40 H new ATOM 0 HA THR A 18 -5.353 -2.311 -6.121 1.00 0.47 H new ATOM 0 HB THR A 18 -5.812 -2.500 -3.524 1.00 0.68 H new ATOM 0 HG1 THR A 18 -7.962 -1.840 -4.204 1.00 1.82 H new ATOM 0 HG21 THR A 18 -6.802 -0.395 -2.748 1.00 1.25 H new ATOM 0 HG22 THR A 18 -5.041 -0.268 -2.969 1.00 1.25 H new ATOM 0 HG23 THR A 18 -6.142 0.436 -4.177 1.00 1.25 H new ATOM 261 N ILE A 19 -3.279 0.047 -5.493 1.00 0.29 N ATOM 262 CA ILE A 19 -2.662 1.170 -6.152 1.00 0.34 C ATOM 263 C ILE A 19 -2.195 0.725 -7.534 1.00 0.39 C ATOM 264 O ILE A 19 -2.388 1.447 -8.507 1.00 0.51 O ATOM 265 CB ILE A 19 -1.536 1.687 -5.247 1.00 0.31 C ATOM 266 CG1 ILE A 19 -2.133 2.244 -3.939 1.00 0.31 C ATOM 267 CG2 ILE A 19 -0.724 2.773 -5.932 1.00 0.40 C ATOM 268 CD1 ILE A 19 -2.142 1.218 -2.807 1.00 0.36 C ATOM 0 H ILE A 19 -2.748 -0.320 -4.703 1.00 0.29 H new ATOM 0 HA ILE A 19 -3.352 1.998 -6.311 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.872 0.850 -5.029 1.00 0.31 H new ATOM 0 HG12 ILE A 19 -1.560 3.117 -3.627 1.00 0.31 H new ATOM 0 HG13 ILE A 19 -3.153 2.581 -4.125 1.00 0.31 H new ATOM 0 HG21 ILE A 19 0.064 3.115 -5.262 1.00 0.40 H new ATOM 0 HG22 ILE A 19 -0.278 2.374 -6.843 1.00 0.40 H new ATOM 0 HG23 ILE A 19 -1.375 3.610 -6.184 1.00 0.40 H new ATOM 0 HD11 ILE A 19 -2.573 1.667 -1.912 1.00 0.36 H new ATOM 0 HD12 ILE A 19 -2.738 0.355 -3.103 1.00 0.36 H new ATOM 0 HD13 ILE A 19 -1.121 0.899 -2.597 1.00 0.36 H new ATOM 280 N CYS A 20 -1.646 -0.489 -7.638 1.00 0.35 N ATOM 281 CA CYS A 20 -1.290 -1.042 -8.942 1.00 0.45 C ATOM 282 C CYS A 20 -2.471 -1.802 -9.567 1.00 0.38 C ATOM 283 O CYS A 20 -2.271 -2.515 -10.547 1.00 0.47 O ATOM 284 CB CYS A 20 -0.090 -1.984 -8.813 1.00 0.59 C ATOM 285 SG CYS A 20 1.334 -1.153 -8.049 1.00 0.98 S ATOM 0 H CYS A 20 -1.442 -1.098 -6.846 1.00 0.35 H new ATOM 0 HA CYS A 20 -1.029 -0.208 -9.593 1.00 0.45 H new ATOM 0 HB2 CYS A 20 -0.370 -2.851 -8.215 1.00 0.59 H new ATOM 0 HB3 CYS A 20 0.190 -2.354 -9.799 1.00 0.59 H new ATOM 0 HG CYS A 20 1.335 -1.382 -6.769 1.00 0.98 H new ATOM 290 N LEU A 21 -3.681 -1.694 -8.999 1.00 0.33 N ATOM 291 CA LEU A 21 -4.878 -2.437 -9.413 1.00 0.37 C ATOM 292 C LEU A 21 -4.607 -3.888 -9.851 1.00 0.42 C ATOM 293 O LEU A 21 -5.207 -4.382 -10.803 1.00 0.71 O ATOM 294 CB LEU A 21 -5.666 -1.646 -10.453 1.00 0.45 C ATOM 295 CG LEU A 21 -6.578 -0.613 -9.779 1.00 0.59 C ATOM 296 CD1 LEU A 21 -5.946 0.772 -9.805 1.00 0.83 C ATOM 297 CD2 LEU A 21 -7.935 -0.611 -10.477 1.00 0.72 C ATOM 0 H LEU A 21 -3.858 -1.067 -8.214 1.00 0.33 H new ATOM 0 HA LEU A 21 -5.496 -2.544 -8.522 1.00 0.37 H new ATOM 0 HB2 LEU A 21 -4.977 -1.142 -11.131 1.00 0.45 H new ATOM 0 HB3 LEU A 21 -6.265 -2.327 -11.057 1.00 0.45 H new ATOM 0 HG LEU A 21 -6.716 -0.885 -8.733 1.00 0.59 H new ATOM 0 HD11 LEU A 21 -6.613 1.485 -9.321 1.00 0.83 H new ATOM 0 HD12 LEU A 21 -4.994 0.748 -9.275 1.00 0.83 H new ATOM 0 HD13 LEU A 21 -5.778 1.076 -10.838 1.00 0.83 H new ATOM 0 HD21 LEU A 21 -8.587 0.122 -10.002 1.00 0.72 H new ATOM 0 HD22 LEU A 21 -7.803 -0.352 -11.528 1.00 0.72 H new ATOM 0 HD23 LEU A 21 -8.385 -1.601 -10.401 1.00 0.72 H new ATOM 309 N SER A 22 -3.734 -4.608 -9.151 1.00 0.37 N ATOM 310 CA SER A 22 -3.337 -5.968 -9.512 1.00 0.43 C ATOM 311 C SER A 22 -2.647 -6.646 -8.334 1.00 0.41 C ATOM 312 O SER A 22 -2.176 -5.985 -7.415 1.00 0.36 O ATOM 313 CB SER A 22 -2.383 -5.943 -10.712 1.00 0.54 C ATOM 314 OG SER A 22 -3.117 -5.881 -11.917 1.00 1.43 O ATOM 0 H SER A 22 -3.277 -4.261 -8.308 1.00 0.37 H new ATOM 0 HA SER A 22 -4.234 -6.528 -9.777 1.00 0.43 H new ATOM 0 HB2 SER A 22 -1.717 -5.083 -10.639 1.00 0.54 H new ATOM 0 HB3 SER A 22 -1.755 -6.834 -10.705 1.00 0.54 H new ATOM 0 HG SER A 22 -3.959 -5.403 -11.763 1.00 1.43 H new ATOM 320 N ILE A 23 -2.583 -7.979 -8.353 1.00 0.54 N ATOM 321 CA ILE A 23 -1.887 -8.750 -7.344 1.00 0.57 C ATOM 322 C ILE A 23 -0.439 -8.280 -7.225 1.00 0.55 C ATOM 323 O ILE A 23 0.152 -7.807 -8.193 1.00 0.59 O ATOM 324 CB ILE A 23 -1.989 -10.249 -7.652 1.00 0.67 C ATOM 325 CG1 ILE A 23 -1.899 -10.542 -9.155 1.00 0.81 C ATOM 326 CG2 ILE A 23 -3.235 -10.831 -6.969 1.00 0.88 C ATOM 327 CD1 ILE A 23 -3.248 -10.824 -9.811 1.00 2.68 C ATOM 0 H ILE A 23 -3.019 -8.549 -9.078 1.00 0.54 H new ATOM 0 HA ILE A 23 -2.361 -8.588 -6.376 1.00 0.57 H new ATOM 0 HB ILE A 23 -1.124 -10.762 -7.231 1.00 0.67 H new ATOM 0 HG12 ILE A 23 -1.434 -9.692 -9.654 1.00 0.81 H new ATOM 0 HG13 ILE A 23 -1.244 -11.400 -9.310 1.00 0.81 H new ATOM 0 HG21 ILE A 23 -3.306 -11.896 -7.189 1.00 0.88 H new ATOM 0 HG22 ILE A 23 -3.160 -10.687 -5.891 1.00 0.88 H new ATOM 0 HG23 ILE A 23 -4.125 -10.323 -7.342 1.00 0.88 H new ATOM 0 HD11 ILE A 23 -3.102 -11.022 -10.873 1.00 2.68 H new ATOM 0 HD12 ILE A 23 -3.707 -11.693 -9.340 1.00 2.68 H new ATOM 0 HD13 ILE A 23 -3.900 -9.959 -9.689 1.00 2.68 H new ATOM 339 N LEU A 24 0.115 -8.390 -6.016 1.00 0.54 N ATOM 340 CA LEU A 24 1.513 -8.123 -5.776 1.00 0.55 C ATOM 341 C LEU A 24 2.376 -9.144 -6.506 1.00 0.70 C ATOM 342 O LEU A 24 1.900 -10.164 -7.000 1.00 0.76 O ATOM 343 CB LEU A 24 1.792 -8.176 -4.267 1.00 0.59 C ATOM 344 CG LEU A 24 1.551 -6.846 -3.549 1.00 0.41 C ATOM 345 CD1 LEU A 24 1.823 -7.014 -2.058 1.00 0.47 C ATOM 346 CD2 LEU A 24 2.457 -5.733 -4.073 1.00 0.51 C ATOM 0 H LEU A 24 -0.403 -8.668 -5.183 1.00 0.54 H new ATOM 0 HA LEU A 24 1.759 -7.130 -6.152 1.00 0.55 H new ATOM 0 HB2 LEU A 24 1.160 -8.941 -3.816 1.00 0.59 H new ATOM 0 HB3 LEU A 24 2.826 -8.482 -4.108 1.00 0.59 H new ATOM 0 HG LEU A 24 0.514 -6.566 -3.734 1.00 0.41 H new ATOM 0 HD11 LEU A 24 1.651 -6.066 -1.548 1.00 0.47 H new ATOM 0 HD12 LEU A 24 1.155 -7.772 -1.650 1.00 0.47 H new ATOM 0 HD13 LEU A 24 2.858 -7.324 -1.909 1.00 0.47 H new ATOM 0 HD21 LEU A 24 2.249 -4.810 -3.533 1.00 0.51 H new ATOM 0 HD22 LEU A 24 3.500 -6.013 -3.925 1.00 0.51 H new ATOM 0 HD23 LEU A 24 2.270 -5.582 -5.136 1.00 0.51 H new ATOM 410 N ASP A 29 11.514 -4.688 -2.987 1.00 0.42 N ATOM 411 CA ASP A 29 11.174 -4.639 -1.578 1.00 0.36 C ATOM 412 C ASP A 29 9.791 -3.998 -1.422 1.00 0.37 C ATOM 413 O ASP A 29 9.478 -2.991 -2.060 1.00 0.55 O ATOM 414 CB ASP A 29 12.261 -3.863 -0.828 1.00 0.54 C ATOM 415 CG ASP A 29 12.279 -4.241 0.647 1.00 1.14 C ATOM 416 OD1 ASP A 29 11.370 -3.772 1.362 1.00 2.62 O ATOM 417 OD2 ASP A 29 13.195 -4.981 1.063 1.00 1.70 O ATOM 0 HA ASP A 29 11.127 -5.641 -1.151 1.00 0.36 H new ATOM 0 HB2 ASP A 29 13.234 -4.071 -1.273 1.00 0.54 H new ATOM 0 HB3 ASP A 29 12.086 -2.792 -0.931 1.00 0.54 H new ATOM 422 N VAL A 30 8.926 -4.590 -0.602 1.00 0.37 N ATOM 423 CA VAL A 30 7.594 -4.056 -0.371 1.00 0.36 C ATOM 424 C VAL A 30 7.601 -3.181 0.881 1.00 0.34 C ATOM 425 O VAL A 30 8.595 -3.120 1.595 1.00 0.42 O ATOM 426 CB VAL A 30 6.577 -5.181 -0.243 1.00 0.40 C ATOM 427 CG1 VAL A 30 6.288 -5.807 -1.598 1.00 0.52 C ATOM 428 CG2 VAL A 30 7.020 -6.235 0.757 1.00 0.43 C ATOM 0 H VAL A 30 9.130 -5.445 -0.085 1.00 0.37 H new ATOM 0 HA VAL A 30 7.304 -3.444 -1.225 1.00 0.36 H new ATOM 0 HB VAL A 30 5.655 -4.742 0.137 1.00 0.40 H new ATOM 0 HG11 VAL A 30 5.559 -6.608 -1.480 1.00 0.52 H new ATOM 0 HG12 VAL A 30 5.889 -5.049 -2.271 1.00 0.52 H new ATOM 0 HG13 VAL A 30 7.209 -6.213 -2.015 1.00 0.52 H new ATOM 0 HG21 VAL A 30 6.265 -7.019 0.817 1.00 0.43 H new ATOM 0 HG22 VAL A 30 7.967 -6.667 0.435 1.00 0.43 H new ATOM 0 HG23 VAL A 30 7.146 -5.776 1.738 1.00 0.43 H new ATOM 438 N ARG A 31 6.493 -2.511 1.201 1.00 0.30 N ATOM 439 CA ARG A 31 6.411 -1.770 2.457 1.00 0.35 C ATOM 440 C ARG A 31 4.960 -1.573 2.861 1.00 0.33 C ATOM 441 O ARG A 31 4.077 -1.489 2.014 1.00 0.38 O ATOM 442 CB ARG A 31 7.140 -0.421 2.347 1.00 0.42 C ATOM 443 CG ARG A 31 8.100 -0.134 3.509 1.00 0.61 C ATOM 444 CD ARG A 31 9.286 -1.102 3.441 1.00 1.44 C ATOM 445 NE ARG A 31 10.369 -0.771 4.373 1.00 1.89 N ATOM 446 CZ ARG A 31 11.476 -1.518 4.476 1.00 2.67 C ATOM 447 NH1 ARG A 31 11.624 -2.605 3.721 1.00 3.34 N ATOM 448 NH2 ARG A 31 12.437 -1.182 5.339 1.00 3.06 N ATOM 0 H ARG A 31 5.656 -2.467 0.620 1.00 0.30 H new ATOM 0 HA ARG A 31 6.907 -2.353 3.233 1.00 0.35 H new ATOM 0 HB2 ARG A 31 7.700 -0.397 1.412 1.00 0.42 H new ATOM 0 HB3 ARG A 31 6.400 0.377 2.295 1.00 0.42 H new ATOM 0 HG2 ARG A 31 8.454 0.896 3.457 1.00 0.61 H new ATOM 0 HG3 ARG A 31 7.580 -0.245 4.461 1.00 0.61 H new ATOM 0 HD2 ARG A 31 8.933 -2.111 3.652 1.00 1.44 H new ATOM 0 HD3 ARG A 31 9.681 -1.108 2.425 1.00 1.44 H new ATOM 0 HE ARG A 31 10.276 0.056 4.963 1.00 1.89 H new ATOM 0 HH11 ARG A 31 10.893 -2.871 3.061 1.00 3.34 H new ATOM 0 HH12 ARG A 31 12.468 -3.171 3.802 1.00 3.34 H new ATOM 0 HH21 ARG A 31 12.330 -0.353 5.924 1.00 3.06 H new ATOM 0 HH22 ARG A 31 13.278 -1.754 5.414 1.00 3.06 H new ATOM 462 N ARG A 32 4.702 -1.476 4.163 1.00 0.37 N ATOM 463 CA ARG A 32 3.369 -1.216 4.654 1.00 0.40 C ATOM 464 C ARG A 32 3.227 0.244 5.005 1.00 0.37 C ATOM 465 O ARG A 32 4.213 0.899 5.341 1.00 0.44 O ATOM 466 CB ARG A 32 3.026 -2.109 5.852 1.00 0.58 C ATOM 467 CG ARG A 32 4.110 -2.188 6.935 1.00 0.72 C ATOM 468 CD ARG A 32 4.980 -3.435 6.739 1.00 1.43 C ATOM 469 NE ARG A 32 5.689 -3.781 7.972 1.00 1.71 N ATOM 470 CZ ARG A 32 6.937 -3.464 8.314 1.00 2.50 C ATOM 471 NH1 ARG A 32 7.742 -2.863 7.436 1.00 3.90 N ATOM 472 NH2 ARG A 32 7.377 -3.748 9.538 1.00 2.68 N ATOM 0 H ARG A 32 5.408 -1.575 4.892 1.00 0.37 H new ATOM 0 HA ARG A 32 2.659 -1.457 3.863 1.00 0.40 H new ATOM 0 HB2 ARG A 32 2.106 -1.743 6.307 1.00 0.58 H new ATOM 0 HB3 ARG A 32 2.823 -3.116 5.488 1.00 0.58 H new ATOM 0 HG2 ARG A 32 4.733 -1.294 6.899 1.00 0.72 H new ATOM 0 HG3 ARG A 32 3.645 -2.214 7.921 1.00 0.72 H new ATOM 0 HD2 ARG A 32 4.356 -4.273 6.427 1.00 1.43 H new ATOM 0 HD3 ARG A 32 5.699 -3.259 5.939 1.00 1.43 H new ATOM 0 HE ARG A 32 5.164 -4.331 8.652 1.00 1.71 H new ATOM 0 HH11 ARG A 32 7.403 -2.645 6.499 1.00 3.90 H new ATOM 0 HH12 ARG A 32 8.697 -2.622 7.702 1.00 3.90 H new ATOM 0 HH21 ARG A 32 6.760 -4.206 10.208 1.00 2.68 H new ATOM 0 HH22 ARG A 32 8.332 -3.508 9.805 1.00 2.68 H new ATOM 486 N LEU A 33 1.995 0.744 4.939 1.00 0.35 N ATOM 487 CA LEU A 33 1.719 2.038 5.540 1.00 0.36 C ATOM 488 C LEU A 33 1.733 1.830 7.055 1.00 0.37 C ATOM 489 O LEU A 33 1.343 0.754 7.508 1.00 0.43 O ATOM 490 CB LEU A 33 0.368 2.639 5.115 1.00 0.45 C ATOM 491 CG LEU A 33 -0.043 2.390 3.668 1.00 0.46 C ATOM 492 CD1 LEU A 33 -0.858 1.103 3.518 1.00 0.82 C ATOM 493 CD2 LEU A 33 -0.843 3.571 3.123 1.00 0.96 C ATOM 0 H LEU A 33 1.200 0.289 4.491 1.00 0.35 H new ATOM 0 HA LEU A 33 2.476 2.747 5.205 1.00 0.36 H new ATOM 0 HB2 LEU A 33 -0.408 2.238 5.767 1.00 0.45 H new ATOM 0 HB3 LEU A 33 0.401 3.715 5.283 1.00 0.45 H new ATOM 0 HG LEU A 33 0.875 2.278 3.091 1.00 0.46 H new ATOM 0 HD11 LEU A 33 -1.130 0.964 2.472 1.00 0.82 H new ATOM 0 HD12 LEU A 33 -0.263 0.254 3.854 1.00 0.82 H new ATOM 0 HD13 LEU A 33 -1.763 1.173 4.122 1.00 0.82 H new ATOM 0 HD21 LEU A 33 -1.126 3.373 2.089 1.00 0.96 H new ATOM 0 HD22 LEU A 33 -1.741 3.711 3.725 1.00 0.96 H new ATOM 0 HD23 LEU A 33 -0.234 4.474 3.165 1.00 0.96 H new ATOM 505 N PRO A 34 2.070 2.849 7.858 1.00 0.44 N ATOM 506 CA PRO A 34 2.067 2.737 9.313 1.00 0.54 C ATOM 507 C PRO A 34 0.692 2.408 9.927 1.00 0.54 C ATOM 508 O PRO A 34 0.603 2.220 11.135 1.00 0.68 O ATOM 509 CB PRO A 34 2.656 4.049 9.847 1.00 0.68 C ATOM 510 CG PRO A 34 2.746 5.002 8.651 1.00 0.59 C ATOM 511 CD PRO A 34 2.599 4.124 7.408 1.00 0.49 C ATOM 0 HA PRO A 34 2.671 1.880 9.612 1.00 0.54 H new ATOM 0 HB2 PRO A 34 2.024 4.468 10.630 1.00 0.68 H new ATOM 0 HB3 PRO A 34 3.640 3.883 10.286 1.00 0.68 H new ATOM 0 HG2 PRO A 34 1.960 5.757 8.692 1.00 0.59 H new ATOM 0 HG3 PRO A 34 3.698 5.533 8.645 1.00 0.59 H new ATOM 0 HD2 PRO A 34 1.929 4.587 6.684 1.00 0.49 H new ATOM 0 HD3 PRO A 34 3.561 3.991 6.912 1.00 0.49 H new ATOM 519 N CYS A 35 -0.367 2.320 9.113 1.00 0.49 N ATOM 520 CA CYS A 35 -1.701 1.891 9.498 1.00 0.56 C ATOM 521 C CYS A 35 -1.689 0.446 10.016 1.00 0.64 C ATOM 522 O CYS A 35 -2.140 0.200 11.130 1.00 0.92 O ATOM 523 CB CYS A 35 -2.596 2.000 8.256 1.00 0.62 C ATOM 524 SG CYS A 35 -4.194 1.173 8.499 1.00 1.32 S ATOM 0 H CYS A 35 -0.306 2.559 8.123 1.00 0.49 H new ATOM 0 HA CYS A 35 -2.076 2.521 10.305 1.00 0.56 H new ATOM 0 HB2 CYS A 35 -2.763 3.051 8.020 1.00 0.62 H new ATOM 0 HB3 CYS A 35 -2.085 1.559 7.400 1.00 0.62 H new ATOM 0 HG CYS A 35 -5.138 1.886 7.959 1.00 1.32 H new ATOM 529 N MET A 36 -1.285 -0.504 9.159 1.00 0.52 N ATOM 530 CA MET A 36 -1.563 -1.942 9.251 1.00 0.64 C ATOM 531 C MET A 36 -1.599 -2.561 7.857 1.00 0.67 C ATOM 532 O MET A 36 -1.152 -3.686 7.669 1.00 1.05 O ATOM 533 CB MET A 36 -2.889 -2.263 9.977 1.00 0.70 C ATOM 534 CG MET A 36 -3.325 -3.724 9.780 1.00 2.07 C ATOM 535 SD MET A 36 -4.841 -4.199 10.648 1.00 2.80 S ATOM 536 CE MET A 36 -6.065 -3.489 9.519 1.00 4.71 C ATOM 0 H MET A 36 -0.725 -0.275 8.338 1.00 0.52 H new ATOM 0 HA MET A 36 -0.754 -2.370 9.843 1.00 0.64 H new ATOM 0 HB2 MET A 36 -2.775 -2.061 11.042 1.00 0.70 H new ATOM 0 HB3 MET A 36 -3.672 -1.600 9.609 1.00 0.70 H new ATOM 0 HG2 MET A 36 -3.464 -3.904 8.714 1.00 2.07 H new ATOM 0 HG3 MET A 36 -2.516 -4.376 10.111 1.00 2.07 H new ATOM 0 HE1 MET A 36 -7.068 -3.687 9.898 1.00 4.71 H new ATOM 0 HE2 MET A 36 -5.911 -2.413 9.445 1.00 4.71 H new ATOM 0 HE3 MET A 36 -5.955 -3.940 8.533 1.00 4.71 H new ATOM 546 N HIS A 37 -2.238 -1.903 6.887 1.00 0.48 N ATOM 547 CA HIS A 37 -2.333 -2.467 5.546 1.00 0.47 C ATOM 548 C HIS A 37 -0.968 -2.402 4.843 1.00 0.37 C ATOM 549 O HIS A 37 -0.199 -1.467 5.078 1.00 0.39 O ATOM 550 CB HIS A 37 -3.414 -1.722 4.757 1.00 0.53 C ATOM 551 CG HIS A 37 -4.811 -1.840 5.357 1.00 0.63 C ATOM 552 ND1 HIS A 37 -5.576 -0.932 6.127 1.00 0.53 N ATOM 553 CD2 HIS A 37 -5.545 -2.979 5.205 1.00 0.88 C ATOM 554 CE1 HIS A 37 -6.708 -1.581 6.434 1.00 0.67 C ATOM 555 NE2 HIS A 37 -6.722 -2.811 5.894 1.00 0.89 N ATOM 0 H HIS A 37 -2.689 -0.996 7.004 1.00 0.48 H new ATOM 0 HA HIS A 37 -2.617 -3.518 5.607 1.00 0.47 H new ATOM 0 HB2 HIS A 37 -3.144 -0.668 4.696 1.00 0.53 H new ATOM 0 HB3 HIS A 37 -3.434 -2.105 3.737 1.00 0.53 H new ATOM 0 HD1 HIS A 37 -5.319 0.019 6.393 1.00 0.53 H new ATOM 0 HD2 HIS A 37 -5.254 -3.855 4.644 1.00 0.88 H new ATOM 0 HE1 HIS A 37 -7.504 -1.169 7.036 1.00 0.67 H new ATOM 563 N LEU A 38 -0.675 -3.365 3.960 1.00 0.35 N ATOM 564 CA LEU A 38 0.626 -3.480 3.289 1.00 0.30 C ATOM 565 C LEU A 38 0.510 -3.387 1.769 1.00 0.24 C ATOM 566 O LEU A 38 -0.507 -3.785 1.211 1.00 0.26 O ATOM 567 CB LEU A 38 1.321 -4.774 3.731 1.00 0.38 C ATOM 568 CG LEU A 38 2.726 -5.004 3.152 1.00 0.44 C ATOM 569 CD1 LEU A 38 3.531 -5.932 4.067 1.00 0.97 C ATOM 570 CD2 LEU A 38 2.713 -5.645 1.759 1.00 0.75 C ATOM 0 H LEU A 38 -1.338 -4.091 3.689 1.00 0.35 H new ATOM 0 HA LEU A 38 1.239 -2.631 3.590 1.00 0.30 H new ATOM 0 HB2 LEU A 38 1.391 -4.774 4.819 1.00 0.38 H new ATOM 0 HB3 LEU A 38 0.690 -5.618 3.452 1.00 0.38 H new ATOM 0 HG LEU A 38 3.176 -4.014 3.078 1.00 0.44 H new ATOM 0 HD11 LEU A 38 4.524 -6.087 3.645 1.00 0.97 H new ATOM 0 HD12 LEU A 38 3.622 -5.480 5.054 1.00 0.97 H new ATOM 0 HD13 LEU A 38 3.020 -6.891 4.153 1.00 0.97 H new ATOM 0 HD21 LEU A 38 3.737 -5.779 1.410 1.00 0.75 H new ATOM 0 HD22 LEU A 38 2.217 -6.614 1.809 1.00 0.75 H new ATOM 0 HD23 LEU A 38 2.175 -4.998 1.066 1.00 0.75 H new ATOM 582 N PHE A 39 1.564 -2.881 1.110 1.00 0.22 N ATOM 583 CA PHE A 39 1.618 -2.690 -0.348 1.00 0.21 C ATOM 584 C PHE A 39 3.046 -2.794 -0.898 1.00 0.21 C ATOM 585 O PHE A 39 3.961 -3.147 -0.170 1.00 0.25 O ATOM 586 CB PHE A 39 1.008 -1.323 -0.692 1.00 0.23 C ATOM 587 CG PHE A 39 -0.498 -1.354 -0.647 1.00 0.24 C ATOM 588 CD1 PHE A 39 -1.198 -2.197 -1.527 1.00 2.14 C ATOM 589 CD2 PHE A 39 -1.191 -0.620 0.325 1.00 1.96 C ATOM 590 CE1 PHE A 39 -2.596 -2.283 -1.459 1.00 2.15 C ATOM 591 CE2 PHE A 39 -2.589 -0.714 0.401 1.00 1.95 C ATOM 592 CZ PHE A 39 -3.291 -1.513 -0.520 1.00 0.29 C ATOM 0 H PHE A 39 2.418 -2.588 1.584 1.00 0.22 H new ATOM 0 HA PHE A 39 1.045 -3.489 -0.819 1.00 0.21 H new ATOM 0 HB2 PHE A 39 1.377 -0.574 0.008 1.00 0.23 H new ATOM 0 HB3 PHE A 39 1.336 -1.019 -1.686 1.00 0.23 H new ATOM 0 HD1 PHE A 39 -0.658 -2.780 -2.258 1.00 2.14 H new ATOM 0 HD2 PHE A 39 -0.652 0.015 1.012 1.00 1.96 H new ATOM 0 HE1 PHE A 39 -3.133 -2.940 -2.127 1.00 2.15 H new ATOM 0 HE2 PHE A 39 -3.126 -0.173 1.166 1.00 1.95 H new ATOM 0 HZ PHE A 39 -4.371 -1.532 -0.502 1.00 0.29 H new ATOM 602 N HIS A 40 3.284 -2.498 -2.185 1.00 0.22 N ATOM 603 CA HIS A 40 4.657 -2.293 -2.638 1.00 0.29 C ATOM 604 C HIS A 40 5.229 -1.067 -1.940 1.00 0.27 C ATOM 605 O HIS A 40 4.504 -0.106 -1.706 1.00 0.23 O ATOM 606 CB HIS A 40 4.754 -2.031 -4.144 1.00 0.45 C ATOM 607 CG HIS A 40 4.459 -3.162 -5.090 1.00 0.38 C ATOM 608 ND1 HIS A 40 3.384 -3.195 -5.986 1.00 0.40 N ATOM 609 CD2 HIS A 40 5.359 -4.139 -5.413 1.00 0.47 C ATOM 610 CE1 HIS A 40 3.674 -4.187 -6.848 1.00 0.54 C ATOM 611 NE2 HIS A 40 4.835 -4.784 -6.512 1.00 0.60 N ATOM 0 H HIS A 40 2.568 -2.399 -2.904 1.00 0.22 H new ATOM 0 HA HIS A 40 5.204 -3.206 -2.404 1.00 0.29 H new ATOM 0 HB2 HIS A 40 4.074 -1.213 -4.383 1.00 0.45 H new ATOM 0 HB3 HIS A 40 5.763 -1.678 -4.355 1.00 0.45 H new ATOM 0 HD2 HIS A 40 6.289 -4.360 -4.910 1.00 0.47 H new ATOM 0 HE1 HIS A 40 3.061 -4.466 -7.692 1.00 0.54 H new ATOM 0 HE2 HIS A 40 5.255 -5.580 -6.991 1.00 0.60 H new ATOM 619 N GLN A 41 6.541 -1.043 -1.713 1.00 0.35 N ATOM 620 CA GLN A 41 7.229 0.142 -1.237 1.00 0.35 C ATOM 621 C GLN A 41 7.019 1.276 -2.224 1.00 0.32 C ATOM 622 O GLN A 41 6.511 2.335 -1.870 1.00 0.30 O ATOM 623 CB GLN A 41 8.729 -0.163 -1.078 1.00 0.40 C ATOM 624 CG GLN A 41 9.531 1.009 -0.493 1.00 0.50 C ATOM 625 CD GLN A 41 11.010 0.901 -0.851 1.00 1.11 C ATOM 626 OE1 GLN A 41 11.572 1.812 -1.443 1.00 1.84 O ATOM 627 NE2 GLN A 41 11.666 -0.202 -0.516 1.00 2.16 N ATOM 0 H GLN A 41 7.152 -1.848 -1.856 1.00 0.35 H new ATOM 0 HA GLN A 41 6.828 0.439 -0.268 1.00 0.35 H new ATOM 0 HB2 GLN A 41 8.849 -1.033 -0.433 1.00 0.40 H new ATOM 0 HB3 GLN A 41 9.144 -0.428 -2.051 1.00 0.40 H new ATOM 0 HG2 GLN A 41 9.131 1.950 -0.870 1.00 0.50 H new ATOM 0 HG3 GLN A 41 9.417 1.025 0.591 1.00 0.50 H new ATOM 0 HE21 GLN A 41 11.183 -0.953 -0.022 1.00 2.16 H new ATOM 0 HE22 GLN A 41 12.654 -0.300 -0.752 1.00 2.16 H new ATOM 636 N VAL A 42 7.384 1.040 -3.480 1.00 0.35 N ATOM 637 CA VAL A 42 7.299 2.086 -4.495 1.00 0.35 C ATOM 638 C VAL A 42 5.866 2.596 -4.640 1.00 0.33 C ATOM 639 O VAL A 42 5.640 3.743 -5.022 1.00 0.36 O ATOM 640 CB VAL A 42 7.910 1.587 -5.815 1.00 0.41 C ATOM 641 CG1 VAL A 42 6.890 1.176 -6.883 1.00 0.44 C ATOM 642 CG2 VAL A 42 8.851 2.651 -6.387 1.00 0.51 C ATOM 0 H VAL A 42 7.738 0.145 -3.818 1.00 0.35 H new ATOM 0 HA VAL A 42 7.887 2.948 -4.180 1.00 0.35 H new ATOM 0 HB VAL A 42 8.453 0.677 -5.558 1.00 0.41 H new ATOM 0 HG11 VAL A 42 7.415 0.839 -7.777 1.00 0.44 H new ATOM 0 HG12 VAL A 42 6.268 0.367 -6.500 1.00 0.44 H new ATOM 0 HG13 VAL A 42 6.260 2.030 -7.133 1.00 0.44 H new ATOM 0 HG21 VAL A 42 9.281 2.292 -7.322 1.00 0.51 H new ATOM 0 HG22 VAL A 42 8.293 3.568 -6.573 1.00 0.51 H new ATOM 0 HG23 VAL A 42 9.650 2.851 -5.674 1.00 0.51 H new ATOM 652 N CYS A 43 4.890 1.745 -4.314 1.00 0.30 N ATOM 653 CA CYS A 43 3.506 2.174 -4.380 1.00 0.29 C ATOM 654 C CYS A 43 3.177 3.032 -3.173 1.00 0.27 C ATOM 655 O CYS A 43 2.449 4.004 -3.314 1.00 0.28 O ATOM 656 CB CYS A 43 2.577 0.975 -4.319 1.00 0.29 C ATOM 657 SG CYS A 43 2.502 0.179 -5.956 1.00 0.29 S ATOM 0 H CYS A 43 5.033 0.782 -4.010 1.00 0.30 H new ATOM 0 HA CYS A 43 3.374 2.724 -5.312 1.00 0.29 H new ATOM 0 HB2 CYS A 43 2.932 0.264 -3.573 1.00 0.29 H new ATOM 0 HB3 CYS A 43 1.580 1.289 -4.010 1.00 0.29 H new ATOM 0 HG CYS A 43 1.297 0.279 -6.432 1.00 0.29 H new ATOM 662 N VAL A 44 3.639 2.661 -1.977 1.00 0.26 N ATOM 663 CA VAL A 44 3.317 3.386 -0.764 1.00 0.26 C ATOM 664 C VAL A 44 3.763 4.835 -0.915 1.00 0.28 C ATOM 665 O VAL A 44 3.140 5.730 -0.352 1.00 0.27 O ATOM 666 CB VAL A 44 3.957 2.660 0.435 1.00 0.28 C ATOM 667 CG1 VAL A 44 5.226 3.311 0.984 1.00 0.33 C ATOM 668 CG2 VAL A 44 2.929 2.531 1.552 1.00 0.28 C ATOM 0 H VAL A 44 4.243 1.852 -1.831 1.00 0.26 H new ATOM 0 HA VAL A 44 2.243 3.409 -0.582 1.00 0.26 H new ATOM 0 HB VAL A 44 4.268 1.686 0.058 1.00 0.28 H new ATOM 0 HG11 VAL A 44 5.600 2.727 1.825 1.00 0.33 H new ATOM 0 HG12 VAL A 44 5.984 3.347 0.202 1.00 0.33 H new ATOM 0 HG13 VAL A 44 5.000 4.324 1.318 1.00 0.33 H new ATOM 0 HG21 VAL A 44 3.378 2.018 2.402 1.00 0.28 H new ATOM 0 HG22 VAL A 44 2.600 3.523 1.860 1.00 0.28 H new ATOM 0 HG23 VAL A 44 2.073 1.959 1.194 1.00 0.28 H new ATOM 678 N ASP A 45 4.826 5.038 -1.694 1.00 0.31 N ATOM 679 CA ASP A 45 5.369 6.355 -2.006 1.00 0.33 C ATOM 680 C ASP A 45 4.398 7.129 -2.889 1.00 0.34 C ATOM 681 O ASP A 45 3.729 8.038 -2.408 1.00 0.36 O ATOM 682 CB ASP A 45 6.741 6.235 -2.679 1.00 0.38 C ATOM 683 CG ASP A 45 7.162 7.585 -3.259 1.00 0.51 C ATOM 684 OD1 ASP A 45 7.400 8.502 -2.446 1.00 1.64 O ATOM 685 OD2 ASP A 45 7.173 7.690 -4.505 1.00 1.62 O ATOM 0 H ASP A 45 5.342 4.275 -2.133 1.00 0.31 H new ATOM 0 HA ASP A 45 5.502 6.904 -1.074 1.00 0.33 H new ATOM 0 HB2 ASP A 45 7.481 5.895 -1.955 1.00 0.38 H new ATOM 0 HB3 ASP A 45 6.702 5.487 -3.471 1.00 0.38 H new ATOM 690 N GLN A 46 4.287 6.777 -4.174 1.00 0.36 N ATOM 691 CA GLN A 46 3.463 7.547 -5.102 1.00 0.41 C ATOM 692 C GLN A 46 2.026 7.680 -4.594 1.00 0.38 C ATOM 693 O GLN A 46 1.356 8.680 -4.845 1.00 0.48 O ATOM 694 CB GLN A 46 3.497 6.924 -6.501 1.00 0.47 C ATOM 695 CG GLN A 46 4.896 7.024 -7.127 1.00 1.23 C ATOM 696 CD GLN A 46 4.822 7.549 -8.557 1.00 1.68 C ATOM 697 OE1 GLN A 46 4.664 6.793 -9.507 1.00 1.56 O ATOM 698 NE2 GLN A 46 4.906 8.861 -8.735 1.00 3.17 N ATOM 0 H GLN A 46 4.754 5.971 -4.589 1.00 0.36 H new ATOM 0 HA GLN A 46 3.881 8.551 -5.166 1.00 0.41 H new ATOM 0 HB2 GLN A 46 3.197 5.878 -6.442 1.00 0.47 H new ATOM 0 HB3 GLN A 46 2.773 7.427 -7.142 1.00 0.47 H new ATOM 0 HG2 GLN A 46 5.520 7.685 -6.526 1.00 1.23 H new ATOM 0 HG3 GLN A 46 5.371 6.043 -7.121 1.00 1.23 H new ATOM 0 HE21 GLN A 46 5.038 9.477 -7.933 1.00 3.17 H new ATOM 0 HE22 GLN A 46 4.839 9.254 -9.674 1.00 3.17 H new ATOM 707 N TRP A 47 1.554 6.683 -3.852 1.00 0.29 N ATOM 708 CA TRP A 47 0.264 6.721 -3.204 1.00 0.27 C ATOM 709 C TRP A 47 0.196 7.823 -2.162 1.00 0.30 C ATOM 710 O TRP A 47 -0.702 8.650 -2.209 1.00 0.37 O ATOM 711 CB TRP A 47 -0.031 5.370 -2.571 1.00 0.25 C ATOM 712 CG TRP A 47 -1.419 5.267 -2.056 1.00 0.26 C ATOM 713 CD1 TRP A 47 -1.784 5.029 -0.779 1.00 0.28 C ATOM 714 CD2 TRP A 47 -2.647 5.448 -2.812 1.00 0.29 C ATOM 715 NE1 TRP A 47 -3.160 5.006 -0.706 1.00 0.31 N ATOM 716 CE2 TRP A 47 -3.738 5.200 -1.940 1.00 0.31 C ATOM 717 CE3 TRP A 47 -2.951 5.785 -4.147 1.00 0.33 C ATOM 718 CZ2 TRP A 47 -5.061 5.218 -2.385 1.00 0.37 C ATOM 719 CZ3 TRP A 47 -4.281 5.905 -4.578 1.00 0.40 C ATOM 720 CH2 TRP A 47 -5.341 5.592 -3.709 1.00 0.42 C ATOM 0 H TRP A 47 2.070 5.819 -3.687 1.00 0.29 H new ATOM 0 HA TRP A 47 -0.492 6.939 -3.959 1.00 0.27 H new ATOM 0 HB2 TRP A 47 0.138 4.584 -3.307 1.00 0.25 H new ATOM 0 HB3 TRP A 47 0.669 5.196 -1.754 1.00 0.25 H new ATOM 0 HD1 TRP A 47 -1.108 4.881 0.050 1.00 0.28 H new ATOM 0 HE1 TRP A 47 -3.685 4.863 0.156 1.00 0.31 H new ATOM 0 HE3 TRP A 47 -2.148 5.953 -4.849 1.00 0.33 H new ATOM 0 HZ2 TRP A 47 -5.864 4.946 -1.715 1.00 0.37 H new ATOM 0 HZ3 TRP A 47 -4.492 6.240 -5.583 1.00 0.40 H new ATOM 0 HH2 TRP A 47 -6.362 5.639 -4.057 1.00 0.42 H new ATOM 731 N LEU A 48 1.139 7.859 -1.225 1.00 0.29 N ATOM 732 CA LEU A 48 1.272 8.951 -0.281 1.00 0.31 C ATOM 733 C LEU A 48 1.260 10.314 -0.978 1.00 0.35 C ATOM 734 O LEU A 48 0.713 11.266 -0.424 1.00 0.43 O ATOM 735 CB LEU A 48 2.545 8.749 0.554 1.00 0.27 C ATOM 736 CG LEU A 48 2.265 8.130 1.930 1.00 0.32 C ATOM 737 CD1 LEU A 48 3.596 7.900 2.646 1.00 0.35 C ATOM 738 CD2 LEU A 48 1.396 9.035 2.812 1.00 0.41 C ATOM 0 H LEU A 48 1.835 7.123 -1.103 1.00 0.29 H new ATOM 0 HA LEU A 48 0.409 8.945 0.385 1.00 0.31 H new ATOM 0 HB2 LEU A 48 3.235 8.107 0.006 1.00 0.27 H new ATOM 0 HB3 LEU A 48 3.042 9.710 0.688 1.00 0.27 H new ATOM 0 HG LEU A 48 1.726 7.196 1.767 1.00 0.32 H new ATOM 0 HD11 LEU A 48 3.411 7.460 3.626 1.00 0.35 H new ATOM 0 HD12 LEU A 48 4.215 7.224 2.056 1.00 0.35 H new ATOM 0 HD13 LEU A 48 4.113 8.852 2.768 1.00 0.35 H new ATOM 0 HD21 LEU A 48 1.227 8.552 3.774 1.00 0.41 H new ATOM 0 HD22 LEU A 48 1.904 9.987 2.968 1.00 0.41 H new ATOM 0 HD23 LEU A 48 0.439 9.211 2.321 1.00 0.41 H new ATOM 750 N ILE A 49 1.844 10.442 -2.173 1.00 0.34 N ATOM 751 CA ILE A 49 1.768 11.680 -2.926 1.00 0.39 C ATOM 752 C ILE A 49 0.318 11.992 -3.320 1.00 0.40 C ATOM 753 O ILE A 49 -0.081 13.153 -3.252 1.00 0.55 O ATOM 754 CB ILE A 49 2.714 11.625 -4.130 1.00 0.44 C ATOM 755 CG1 ILE A 49 4.131 11.203 -3.738 1.00 0.56 C ATOM 756 CG2 ILE A 49 2.734 12.965 -4.867 1.00 0.61 C ATOM 757 CD1 ILE A 49 4.752 12.087 -2.668 1.00 0.92 C ATOM 0 H ILE A 49 2.372 9.700 -2.632 1.00 0.34 H new ATOM 0 HA ILE A 49 2.099 12.505 -2.296 1.00 0.39 H new ATOM 0 HB ILE A 49 2.327 10.860 -4.803 1.00 0.44 H new ATOM 0 HG12 ILE A 49 4.109 10.174 -3.380 1.00 0.56 H new ATOM 0 HG13 ILE A 49 4.765 11.219 -4.625 1.00 0.56 H new ATOM 0 HG21 ILE A 49 3.412 12.902 -5.718 1.00 0.61 H new ATOM 0 HG22 ILE A 49 1.730 13.201 -5.220 1.00 0.61 H new ATOM 0 HG23 ILE A 49 3.074 13.748 -4.189 1.00 0.61 H new ATOM 0 HD11 ILE A 49 5.756 11.730 -2.439 1.00 0.92 H new ATOM 0 HD12 ILE A 49 4.806 13.114 -3.030 1.00 0.92 H new ATOM 0 HD13 ILE A 49 4.140 12.052 -1.767 1.00 0.92 H new ATOM 769 N THR A 50 -0.469 11.003 -3.756 1.00 0.40 N ATOM 770 CA THR A 50 -1.857 11.230 -4.129 1.00 0.51 C ATOM 771 C THR A 50 -2.755 11.186 -2.887 1.00 0.40 C ATOM 772 O THR A 50 -3.182 12.221 -2.376 1.00 0.47 O ATOM 773 CB THR A 50 -2.286 10.222 -5.210 1.00 0.71 C ATOM 774 OG1 THR A 50 -2.054 8.889 -4.808 1.00 1.92 O ATOM 775 CG2 THR A 50 -1.504 10.443 -6.506 1.00 1.70 C ATOM 0 H THR A 50 -0.161 10.036 -3.857 1.00 0.40 H new ATOM 0 HA THR A 50 -1.963 12.225 -4.560 1.00 0.51 H new ATOM 0 HB THR A 50 -3.352 10.384 -5.366 1.00 0.71 H new ATOM 0 HG1 THR A 50 -2.879 8.369 -4.907 1.00 1.92 H new ATOM 0 HG21 THR A 50 -1.826 9.718 -7.253 1.00 1.70 H new ATOM 0 HG22 THR A 50 -1.689 11.452 -6.875 1.00 1.70 H new ATOM 0 HG23 THR A 50 -0.438 10.317 -6.314 1.00 1.70 H new ATOM 783 N ASN A 51 -3.074 9.990 -2.397 1.00 0.35 N ATOM 784 CA ASN A 51 -3.948 9.786 -1.259 1.00 0.33 C ATOM 785 C ASN A 51 -3.117 9.653 0.014 1.00 0.46 C ATOM 786 O ASN A 51 -2.543 8.602 0.282 1.00 1.07 O ATOM 787 CB ASN A 51 -4.753 8.500 -1.468 1.00 0.67 C ATOM 788 CG ASN A 51 -5.979 8.708 -2.345 1.00 1.93 C ATOM 789 OD1 ASN A 51 -5.922 9.355 -3.381 1.00 3.15 O ATOM 790 ND2 ASN A 51 -7.124 8.175 -1.937 1.00 2.51 N ATOM 0 H ASN A 51 -2.720 9.120 -2.794 1.00 0.35 H new ATOM 0 HA ASN A 51 -4.622 10.638 -1.164 1.00 0.33 H new ATOM 0 HB2 ASN A 51 -4.111 7.745 -1.922 1.00 0.67 H new ATOM 0 HB3 ASN A 51 -5.067 8.112 -0.499 1.00 0.67 H new ATOM 0 HD21 ASN A 51 -7.972 8.303 -2.490 1.00 2.51 H new ATOM 0 HD22 ASN A 51 -7.156 7.638 -1.071 1.00 2.51 H new ATOM 797 N LYS A 52 -3.158 10.660 0.890 1.00 0.44 N ATOM 798 CA LYS A 52 -2.546 10.565 2.220 1.00 0.59 C ATOM 799 C LYS A 52 -3.431 9.780 3.194 1.00 0.48 C ATOM 800 O LYS A 52 -3.466 10.073 4.387 1.00 0.45 O ATOM 801 CB LYS A 52 -2.269 11.971 2.767 1.00 0.87 C ATOM 802 CG LYS A 52 -1.439 12.788 1.775 1.00 1.81 C ATOM 803 CD LYS A 52 -1.049 14.141 2.366 1.00 2.10 C ATOM 804 CE LYS A 52 -0.623 15.051 1.211 1.00 3.18 C ATOM 805 NZ LYS A 52 -0.190 16.376 1.695 1.00 4.08 N ATOM 0 H LYS A 52 -3.610 11.555 0.702 1.00 0.44 H new ATOM 0 HA LYS A 52 -1.605 10.023 2.121 1.00 0.59 H new ATOM 0 HB2 LYS A 52 -3.212 12.481 2.965 1.00 0.87 H new ATOM 0 HB3 LYS A 52 -1.740 11.898 3.717 1.00 0.87 H new ATOM 0 HG2 LYS A 52 -0.540 12.233 1.505 1.00 1.81 H new ATOM 0 HG3 LYS A 52 -2.008 12.939 0.858 1.00 1.81 H new ATOM 0 HD2 LYS A 52 -1.889 14.578 2.907 1.00 2.10 H new ATOM 0 HD3 LYS A 52 -0.235 14.025 3.081 1.00 2.10 H new ATOM 0 HE2 LYS A 52 0.190 14.581 0.658 1.00 3.18 H new ATOM 0 HE3 LYS A 52 -1.454 15.171 0.516 1.00 3.18 H new ATOM 0 HZ1 LYS A 52 0.091 16.966 0.886 1.00 4.08 H new ATOM 0 HZ2 LYS A 52 -0.974 16.834 2.201 1.00 4.08 H new ATOM 0 HZ3 LYS A 52 0.619 16.263 2.339 1.00 4.08 H new ATOM 819 N LYS A 53 -4.176 8.788 2.708 1.00 0.48 N ATOM 820 CA LYS A 53 -5.138 8.032 3.478 1.00 0.40 C ATOM 821 C LYS A 53 -4.996 6.591 3.036 1.00 0.40 C ATOM 822 O LYS A 53 -4.548 6.320 1.918 1.00 0.49 O ATOM 823 CB LYS A 53 -6.562 8.536 3.210 1.00 0.48 C ATOM 824 CG LYS A 53 -6.712 10.053 3.402 1.00 0.69 C ATOM 825 CD LYS A 53 -8.172 10.495 3.238 1.00 0.96 C ATOM 826 CE LYS A 53 -8.929 10.379 4.566 1.00 1.87 C ATOM 827 NZ LYS A 53 -8.980 11.675 5.275 1.00 2.69 N ATOM 0 H LYS A 53 -4.118 8.486 1.735 1.00 0.48 H new ATOM 0 HA LYS A 53 -4.957 8.139 4.548 1.00 0.40 H new ATOM 0 HB2 LYS A 53 -6.847 8.275 2.191 1.00 0.48 H new ATOM 0 HB3 LYS A 53 -7.254 8.021 3.876 1.00 0.48 H new ATOM 0 HG2 LYS A 53 -6.354 10.333 4.393 1.00 0.69 H new ATOM 0 HG3 LYS A 53 -6.088 10.577 2.678 1.00 0.69 H new ATOM 0 HD2 LYS A 53 -8.207 11.525 2.883 1.00 0.96 H new ATOM 0 HD3 LYS A 53 -8.660 9.880 2.481 1.00 0.96 H new ATOM 0 HE2 LYS A 53 -9.943 10.025 4.378 1.00 1.87 H new ATOM 0 HE3 LYS A 53 -8.444 9.636 5.199 1.00 1.87 H new ATOM 0 HZ1 LYS A 53 -8.875 11.516 6.297 1.00 2.69 H new ATOM 0 HZ2 LYS A 53 -8.208 12.285 4.939 1.00 2.69 H new ATOM 0 HZ3 LYS A 53 -9.893 12.137 5.088 1.00 2.69 H new ATOM 841 N CYS A 54 -5.387 5.662 3.898 1.00 0.35 N ATOM 842 CA CYS A 54 -5.284 4.262 3.523 1.00 0.32 C ATOM 843 C CYS A 54 -6.225 4.039 2.337 1.00 0.34 C ATOM 844 O CYS A 54 -7.359 4.507 2.393 1.00 0.40 O ATOM 845 CB CYS A 54 -5.746 3.394 4.689 1.00 0.46 C ATOM 846 SG CYS A 54 -4.453 2.217 5.166 1.00 1.10 S ATOM 0 H CYS A 54 -5.765 5.843 4.828 1.00 0.35 H new ATOM 0 HA CYS A 54 -4.257 4.004 3.266 1.00 0.32 H new ATOM 0 HB2 CYS A 54 -6.001 4.026 5.540 1.00 0.46 H new ATOM 0 HB3 CYS A 54 -6.651 2.854 4.410 1.00 0.46 H new ATOM 0 HG CYS A 54 -4.591 1.906 6.421 1.00 1.10 H new ATOM 851 N PRO A 55 -5.832 3.290 1.299 1.00 0.34 N ATOM 852 CA PRO A 55 -6.768 2.926 0.256 1.00 0.36 C ATOM 853 C PRO A 55 -7.890 2.042 0.813 1.00 0.43 C ATOM 854 O PRO A 55 -9.027 2.156 0.369 1.00 0.64 O ATOM 855 CB PRO A 55 -5.959 2.199 -0.817 1.00 0.38 C ATOM 856 CG PRO A 55 -4.535 2.082 -0.294 1.00 0.60 C ATOM 857 CD PRO A 55 -4.561 2.607 1.141 1.00 0.34 C ATOM 0 HA PRO A 55 -7.256 3.806 -0.163 1.00 0.36 H new ATOM 0 HB2 PRO A 55 -6.379 1.213 -1.016 1.00 0.38 H new ATOM 0 HB3 PRO A 55 -5.981 2.750 -1.757 1.00 0.38 H new ATOM 0 HG2 PRO A 55 -4.194 1.047 -0.323 1.00 0.60 H new ATOM 0 HG3 PRO A 55 -3.846 2.662 -0.908 1.00 0.60 H new ATOM 0 HD2 PRO A 55 -4.467 1.790 1.856 1.00 0.34 H new ATOM 0 HD3 PRO A 55 -3.728 3.287 1.322 1.00 0.34 H new ATOM 865 N ILE A 56 -7.577 1.141 1.757 1.00 0.40 N ATOM 866 CA ILE A 56 -8.563 0.244 2.339 1.00 0.47 C ATOM 867 C ILE A 56 -9.392 1.017 3.358 1.00 0.58 C ATOM 868 O ILE A 56 -10.543 1.360 3.106 1.00 0.76 O ATOM 869 CB ILE A 56 -7.916 -1.001 2.974 1.00 0.50 C ATOM 870 CG1 ILE A 56 -7.050 -1.795 1.990 1.00 0.51 C ATOM 871 CG2 ILE A 56 -9.030 -1.929 3.472 1.00 0.67 C ATOM 872 CD1 ILE A 56 -5.648 -1.207 1.845 1.00 1.22 C ATOM 0 H ILE A 56 -6.636 1.021 2.131 1.00 0.40 H new ATOM 0 HA ILE A 56 -9.211 -0.125 1.543 1.00 0.47 H new ATOM 0 HB ILE A 56 -7.272 -0.652 3.781 1.00 0.50 H new ATOM 0 HG12 ILE A 56 -6.975 -2.828 2.328 1.00 0.51 H new ATOM 0 HG13 ILE A 56 -7.536 -1.813 1.015 1.00 0.51 H new ATOM 0 HG21 ILE A 56 -8.589 -2.817 3.925 1.00 0.67 H new ATOM 0 HG22 ILE A 56 -9.635 -1.406 4.213 1.00 0.67 H new ATOM 0 HG23 ILE A 56 -9.659 -2.225 2.633 1.00 0.67 H new ATOM 0 HD11 ILE A 56 -5.074 -1.805 1.137 1.00 1.22 H new ATOM 0 HD12 ILE A 56 -5.719 -0.182 1.480 1.00 1.22 H new ATOM 0 HD13 ILE A 56 -5.149 -1.213 2.814 1.00 1.22 H new ATOM 884 N CYS A 57 -8.818 1.264 4.540 1.00 0.53 N ATOM 885 CA CYS A 57 -9.578 1.777 5.664 1.00 0.61 C ATOM 886 C CYS A 57 -9.968 3.250 5.448 1.00 0.52 C ATOM 887 O CYS A 57 -10.845 3.746 6.148 1.00 0.59 O ATOM 888 CB CYS A 57 -8.812 1.502 6.974 1.00 0.68 C ATOM 889 SG CYS A 57 -7.105 2.135 7.024 1.00 0.70 S ATOM 0 H CYS A 57 -7.828 1.114 4.734 1.00 0.53 H new ATOM 0 HA CYS A 57 -10.529 1.250 5.746 1.00 0.61 H new ATOM 0 HB2 CYS A 57 -9.370 1.942 7.801 1.00 0.68 H new ATOM 0 HB3 CYS A 57 -8.788 0.425 7.143 1.00 0.68 H new ATOM 0 HG CYS A 57 -6.441 1.674 6.005 1.00 0.70 H new ATOM 894 N ARG A 58 -9.394 3.942 4.450 1.00 0.47 N ATOM 895 CA ARG A 58 -9.923 5.202 3.914 1.00 0.51 C ATOM 896 C ARG A 58 -9.625 6.405 4.820 1.00 0.65 C ATOM 897 O ARG A 58 -10.094 7.516 4.561 1.00 1.00 O ATOM 898 CB ARG A 58 -11.421 5.003 3.595 1.00 0.52 C ATOM 899 CG ARG A 58 -11.866 5.625 2.271 1.00 0.63 C ATOM 900 CD ARG A 58 -11.787 7.147 2.312 1.00 1.59 C ATOM 901 NE ARG A 58 -12.603 7.742 1.242 1.00 2.07 N ATOM 902 CZ ARG A 58 -12.723 9.052 1.006 1.00 2.78 C ATOM 903 NH1 ARG A 58 -11.985 9.915 1.702 1.00 3.62 N ATOM 904 NH2 ARG A 58 -13.583 9.494 0.085 1.00 3.15 N ATOM 0 H ARG A 58 -8.538 3.636 3.988 1.00 0.47 H new ATOM 0 HA ARG A 58 -9.409 5.454 2.987 1.00 0.51 H new ATOM 0 HB2 ARG A 58 -11.638 3.935 3.573 1.00 0.52 H new ATOM 0 HB3 ARG A 58 -12.014 5.432 4.403 1.00 0.52 H new ATOM 0 HG2 ARG A 58 -11.239 5.249 1.463 1.00 0.63 H new ATOM 0 HG3 ARG A 58 -12.888 5.319 2.050 1.00 0.63 H new ATOM 0 HD2 ARG A 58 -12.132 7.507 3.281 1.00 1.59 H new ATOM 0 HD3 ARG A 58 -10.750 7.465 2.204 1.00 1.59 H new ATOM 0 HE ARG A 58 -13.117 7.105 0.633 1.00 2.07 H new ATOM 0 HH11 ARG A 58 -11.334 9.575 2.409 1.00 3.62 H new ATOM 0 HH12 ARG A 58 -12.071 10.916 1.528 1.00 3.62 H new ATOM 0 HH21 ARG A 58 -14.152 8.831 -0.442 1.00 3.15 H new ATOM 0 HH22 ARG A 58 -13.671 10.495 -0.092 1.00 3.15 H new ATOM 918 N VAL A 59 -8.790 6.220 5.841 1.00 0.45 N ATOM 919 CA VAL A 59 -8.488 7.236 6.846 1.00 0.45 C ATOM 920 C VAL A 59 -7.058 7.697 6.732 1.00 0.41 C ATOM 921 O VAL A 59 -6.198 6.964 6.267 1.00 0.39 O ATOM 922 CB VAL A 59 -8.707 6.713 8.265 1.00 0.47 C ATOM 923 CG1 VAL A 59 -9.988 5.902 8.327 1.00 0.52 C ATOM 924 CG2 VAL A 59 -7.562 5.854 8.811 1.00 0.46 C ATOM 0 H VAL A 59 -8.295 5.342 5.995 1.00 0.45 H new ATOM 0 HA VAL A 59 -9.168 8.067 6.659 1.00 0.45 H new ATOM 0 HB VAL A 59 -8.762 7.602 8.893 1.00 0.47 H new ATOM 0 HG11 VAL A 59 -10.136 5.533 9.342 1.00 0.52 H new ATOM 0 HG12 VAL A 59 -10.831 6.531 8.043 1.00 0.52 H new ATOM 0 HG13 VAL A 59 -9.918 5.058 7.641 1.00 0.52 H new ATOM 0 HG21 VAL A 59 -7.803 5.527 9.822 1.00 0.46 H new ATOM 0 HG22 VAL A 59 -7.424 4.983 8.171 1.00 0.46 H new ATOM 0 HG23 VAL A 59 -6.644 6.441 8.829 1.00 0.46 H new ATOM 934 N ASP A 60 -6.762 8.891 7.206 1.00 0.40 N ATOM 935 CA ASP A 60 -5.408 9.369 7.204 1.00 0.37 C ATOM 936 C ASP A 60 -4.644 8.568 8.236 1.00 0.34 C ATOM 937 O ASP A 60 -5.034 8.534 9.401 1.00 0.42 O ATOM 938 CB ASP A 60 -5.348 10.856 7.585 1.00 0.45 C ATOM 939 CG ASP A 60 -6.500 11.672 7.007 1.00 0.52 C ATOM 940 OD1 ASP A 60 -7.635 11.517 7.518 1.00 1.78 O ATOM 941 OD2 ASP A 60 -6.319 12.360 5.980 1.00 1.72 O ATOM 0 H ASP A 60 -7.445 9.541 7.595 1.00 0.40 H new ATOM 0 HA ASP A 60 -4.981 9.256 6.208 1.00 0.37 H new ATOM 0 HB2 ASP A 60 -5.356 10.947 8.671 1.00 0.45 H new ATOM 0 HB3 ASP A 60 -4.404 11.276 7.237 1.00 0.45 H new ATOM 946 N ILE A 61 -3.563 7.922 7.811 1.00 0.33 N ATOM 947 CA ILE A 61 -2.758 7.092 8.675 1.00 0.40 C ATOM 948 C ILE A 61 -2.329 7.851 9.934 1.00 0.47 C ATOM 949 O ILE A 61 -2.320 7.276 11.016 1.00 0.57 O ATOM 950 CB ILE A 61 -1.583 6.516 7.884 1.00 0.52 C ATOM 951 CG1 ILE A 61 -2.090 5.837 6.598 1.00 0.58 C ATOM 952 CG2 ILE A 61 -0.879 5.484 8.757 1.00 0.66 C ATOM 953 CD1 ILE A 61 -1.788 6.687 5.364 1.00 0.64 C ATOM 0 H ILE A 61 -3.226 7.965 6.849 1.00 0.33 H new ATOM 0 HA ILE A 61 -3.353 6.251 9.031 1.00 0.40 H new ATOM 0 HB ILE A 61 -0.896 7.317 7.609 1.00 0.52 H new ATOM 0 HG12 ILE A 61 -1.621 4.859 6.492 1.00 0.58 H new ATOM 0 HG13 ILE A 61 -3.164 5.669 6.672 1.00 0.58 H new ATOM 0 HG21 ILE A 61 -0.036 5.060 8.211 1.00 0.66 H new ATOM 0 HG22 ILE A 61 -0.518 5.963 9.667 1.00 0.66 H new ATOM 0 HG23 ILE A 61 -1.579 4.690 9.018 1.00 0.66 H new ATOM 0 HD11 ILE A 61 -2.159 6.180 4.473 1.00 0.64 H new ATOM 0 HD12 ILE A 61 -2.278 7.656 5.460 1.00 0.64 H new ATOM 0 HD13 ILE A 61 -0.711 6.833 5.277 1.00 0.64 H new