USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 511 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 34 HIS : no HD1:sc= -2.82 K(o=-2.8,f=-4.1!) USER MOD Set 1.2: A 35 LYS NZ :NH3+ -165:sc=-0.00016 (180deg=-0.225) USER MOD Single : A 16 THR OG1 : rot -145:sc= -1.83! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.334 K(o=-0.33,f=-2.2!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.275 K(o=-0.27,f=-2.5!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 83:sc= 0.744 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 135:sc= -0.864 USER MOD Single : A 51 HIS : no HD1:sc= -5.72 K(o=-5.7,f=-9.7!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 40:sc= -2.89 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 149:sc= -0.22 (180deg=-1.27) USER MOD Single : A 72 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0459) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 9.013 -0.139 9.121 1.00 1.88 N ATOM 203 CA GLY A 13 8.783 0.466 7.777 1.00 1.58 C ATOM 204 C GLY A 13 8.578 -0.640 6.744 1.00 1.39 C ATOM 205 O GLY A 13 8.296 -1.773 7.084 1.00 2.06 O ATOM 0 HA2 GLY A 13 7.909 1.117 7.805 1.00 1.58 H new ATOM 0 HA3 GLY A 13 9.634 1.086 7.496 1.00 1.58 H new ATOM 209 N GLY A 14 8.716 -0.313 5.487 1.00 1.35 N ATOM 210 CA GLY A 14 8.528 -1.335 4.418 1.00 1.28 C ATOM 211 C GLY A 14 7.107 -1.231 3.870 1.00 1.09 C ATOM 212 O GLY A 14 6.527 -2.210 3.439 1.00 1.13 O ATOM 0 H GLY A 14 8.952 0.622 5.154 1.00 1.35 H new ATOM 0 HA2 GLY A 14 9.252 -1.179 3.618 1.00 1.28 H new ATOM 0 HA3 GLY A 14 8.705 -2.334 4.818 1.00 1.28 H new ATOM 216 N ILE A 15 6.544 -0.048 3.882 1.00 0.97 N ATOM 217 CA ILE A 15 5.158 0.126 3.361 1.00 0.86 C ATOM 218 C ILE A 15 5.174 0.047 1.844 1.00 0.68 C ATOM 219 O ILE A 15 4.582 -0.830 1.252 1.00 0.75 O ATOM 220 CB ILE A 15 4.615 1.500 3.742 1.00 0.80 C ATOM 221 CG1 ILE A 15 4.785 1.747 5.237 1.00 1.04 C ATOM 222 CG2 ILE A 15 3.131 1.567 3.390 1.00 0.83 C ATOM 223 CD1 ILE A 15 4.295 3.160 5.550 1.00 1.21 C ATOM 0 H ILE A 15 6.986 0.803 4.230 1.00 0.97 H new ATOM 0 HA ILE A 15 4.532 -0.658 3.789 1.00 0.86 H new ATOM 0 HB ILE A 15 5.169 2.262 3.193 1.00 0.80 H new ATOM 0 HG12 ILE A 15 4.218 1.013 5.810 1.00 1.04 H new ATOM 0 HG13 ILE A 15 5.831 1.636 5.523 1.00 1.04 H new ATOM 0 HG21 ILE A 15 2.737 2.547 3.660 1.00 0.83 H new ATOM 0 HG22 ILE A 15 3.003 1.407 2.319 1.00 0.83 H new ATOM 0 HG23 ILE A 15 2.592 0.795 3.939 1.00 0.83 H new ATOM 0 HD11 ILE A 15 4.408 3.357 6.616 1.00 1.21 H new ATOM 0 HD12 ILE A 15 4.882 3.883 4.983 1.00 1.21 H new ATOM 0 HD13 ILE A 15 3.244 3.250 5.274 1.00 1.21 H new ATOM 235 N THR A 16 5.825 0.987 1.217 1.00 0.54 N ATOM 236 CA THR A 16 5.867 1.013 -0.268 1.00 0.48 C ATOM 237 C THR A 16 6.543 -0.253 -0.803 1.00 0.50 C ATOM 238 O THR A 16 6.300 -0.665 -1.920 1.00 0.56 O ATOM 239 CB THR A 16 6.639 2.250 -0.751 1.00 0.50 C ATOM 240 OG1 THR A 16 6.935 2.110 -2.132 1.00 0.59 O ATOM 241 CG2 THR A 16 7.941 2.397 0.038 1.00 0.62 C ATOM 0 H THR A 16 6.333 1.743 1.675 1.00 0.54 H new ATOM 0 HA THR A 16 4.844 1.056 -0.643 1.00 0.48 H new ATOM 0 HB THR A 16 6.027 3.138 -0.594 1.00 0.50 H new ATOM 0 HG1 THR A 16 7.808 2.513 -2.322 1.00 0.59 H new ATOM 0 HG21 THR A 16 8.481 3.277 -0.312 1.00 0.62 H new ATOM 0 HG22 THR A 16 7.713 2.509 1.098 1.00 0.62 H new ATOM 0 HG23 THR A 16 8.558 1.510 -0.109 1.00 0.62 H new ATOM 249 N ASP A 17 7.395 -0.867 -0.020 1.00 0.57 N ATOM 250 CA ASP A 17 8.093 -2.103 -0.487 1.00 0.63 C ATOM 251 C ASP A 17 7.107 -3.274 -0.521 1.00 0.65 C ATOM 252 O ASP A 17 6.829 -3.831 -1.566 1.00 0.70 O ATOM 253 CB ASP A 17 9.241 -2.431 0.469 1.00 0.76 C ATOM 254 CG ASP A 17 10.455 -1.566 0.125 1.00 1.65 C ATOM 255 OD1 ASP A 17 10.966 -1.706 -0.974 1.00 2.30 O ATOM 256 OD2 ASP A 17 10.855 -0.778 0.967 1.00 2.84 O ATOM 0 H ASP A 17 7.637 -0.565 0.924 1.00 0.57 H new ATOM 0 HA ASP A 17 8.488 -1.936 -1.489 1.00 0.63 H new ATOM 0 HB2 ASP A 17 8.933 -2.251 1.499 1.00 0.76 H new ATOM 0 HB3 ASP A 17 9.501 -3.487 0.394 1.00 0.76 H new ATOM 261 N MET A 18 6.583 -3.652 0.617 1.00 0.79 N ATOM 262 CA MET A 18 5.618 -4.790 0.665 1.00 0.90 C ATOM 263 C MET A 18 4.365 -4.464 -0.160 1.00 0.89 C ATOM 264 O MET A 18 3.628 -5.352 -0.553 1.00 0.97 O ATOM 265 CB MET A 18 5.216 -5.053 2.117 1.00 1.04 C ATOM 266 CG MET A 18 6.436 -5.533 2.905 1.00 1.98 C ATOM 267 SD MET A 18 5.889 -6.367 4.415 1.00 2.52 S ATOM 268 CE MET A 18 7.037 -5.552 5.552 1.00 4.26 C ATOM 0 H MET A 18 6.783 -3.219 1.519 1.00 0.79 H new ATOM 0 HA MET A 18 6.095 -5.676 0.246 1.00 0.90 H new ATOM 0 HB2 MET A 18 4.815 -4.144 2.565 1.00 1.04 H new ATOM 0 HB3 MET A 18 4.426 -5.803 2.157 1.00 1.04 H new ATOM 0 HG2 MET A 18 7.031 -6.214 2.296 1.00 1.98 H new ATOM 0 HG3 MET A 18 7.076 -4.687 3.156 1.00 1.98 H new ATOM 0 HE1 MET A 18 6.873 -5.924 6.563 1.00 4.26 H new ATOM 0 HE2 MET A 18 8.062 -5.765 5.249 1.00 4.26 H new ATOM 0 HE3 MET A 18 6.869 -4.475 5.529 1.00 4.26 H new ATOM 278 N LEU A 19 4.127 -3.204 -0.451 1.00 0.81 N ATOM 279 CA LEU A 19 2.935 -2.841 -1.267 1.00 0.85 C ATOM 280 C LEU A 19 3.276 -3.123 -2.724 1.00 0.83 C ATOM 281 O LEU A 19 2.459 -3.592 -3.494 1.00 0.90 O ATOM 282 CB LEU A 19 2.601 -1.356 -1.096 1.00 0.78 C ATOM 283 CG LEU A 19 1.110 -1.141 -1.371 1.00 0.53 C ATOM 284 CD1 LEU A 19 0.731 0.306 -1.052 1.00 1.73 C ATOM 285 CD2 LEU A 19 0.816 -1.426 -2.845 1.00 1.82 C ATOM 0 H LEU A 19 4.708 -2.419 -0.157 1.00 0.81 H new ATOM 0 HA LEU A 19 2.069 -3.421 -0.948 1.00 0.85 H new ATOM 0 HB2 LEU A 19 2.848 -1.029 -0.086 1.00 0.78 H new ATOM 0 HB3 LEU A 19 3.200 -0.755 -1.780 1.00 0.78 H new ATOM 0 HG LEU A 19 0.528 -1.816 -0.744 1.00 0.53 H new ATOM 0 HD11 LEU A 19 -0.331 0.456 -1.249 1.00 1.73 H new ATOM 0 HD12 LEU A 19 0.938 0.513 -0.002 1.00 1.73 H new ATOM 0 HD13 LEU A 19 1.315 0.981 -1.677 1.00 1.73 H new ATOM 0 HD21 LEU A 19 -0.245 -1.273 -3.041 1.00 1.82 H new ATOM 0 HD22 LEU A 19 1.401 -0.751 -3.470 1.00 1.82 H new ATOM 0 HD23 LEU A 19 1.082 -2.457 -3.076 1.00 1.82 H new ATOM 297 N VAL A 20 4.499 -2.854 -3.089 1.00 0.77 N ATOM 298 CA VAL A 20 4.954 -3.109 -4.476 1.00 0.82 C ATOM 299 C VAL A 20 5.153 -4.624 -4.681 1.00 0.90 C ATOM 300 O VAL A 20 5.326 -5.075 -5.794 1.00 0.96 O ATOM 301 CB VAL A 20 6.269 -2.350 -4.707 1.00 0.75 C ATOM 302 CG1 VAL A 20 6.846 -2.687 -6.082 1.00 0.91 C ATOM 303 CG2 VAL A 20 5.999 -0.846 -4.636 1.00 0.67 C ATOM 0 H VAL A 20 5.210 -2.462 -2.472 1.00 0.77 H new ATOM 0 HA VAL A 20 4.209 -2.762 -5.192 1.00 0.82 H new ATOM 0 HB VAL A 20 6.985 -2.643 -3.939 1.00 0.75 H new ATOM 0 HG11 VAL A 20 7.778 -2.141 -6.229 1.00 0.91 H new ATOM 0 HG12 VAL A 20 7.040 -3.758 -6.143 1.00 0.91 H new ATOM 0 HG13 VAL A 20 6.133 -2.403 -6.856 1.00 0.91 H new ATOM 0 HG21 VAL A 20 6.929 -0.301 -4.799 1.00 0.67 H new ATOM 0 HG22 VAL A 20 5.277 -0.569 -5.404 1.00 0.67 H new ATOM 0 HG23 VAL A 20 5.599 -0.594 -3.654 1.00 0.67 H new ATOM 313 N GLU A 21 5.120 -5.411 -3.623 1.00 0.95 N ATOM 314 CA GLU A 21 5.290 -6.886 -3.778 1.00 1.04 C ATOM 315 C GLU A 21 3.944 -7.484 -4.190 1.00 1.13 C ATOM 316 O GLU A 21 3.854 -8.263 -5.125 1.00 1.19 O ATOM 317 CB GLU A 21 5.738 -7.496 -2.447 1.00 1.06 C ATOM 318 CG GLU A 21 6.594 -8.734 -2.717 1.00 1.43 C ATOM 319 CD GLU A 21 6.962 -9.400 -1.389 1.00 2.27 C ATOM 320 OE1 GLU A 21 7.695 -8.793 -0.627 1.00 3.12 O ATOM 321 OE2 GLU A 21 6.503 -10.507 -1.159 1.00 3.14 O ATOM 0 H GLU A 21 4.983 -5.090 -2.665 1.00 0.95 H new ATOM 0 HA GLU A 21 6.045 -7.100 -4.535 1.00 1.04 H new ATOM 0 HB2 GLU A 21 6.307 -6.765 -1.873 1.00 1.06 H new ATOM 0 HB3 GLU A 21 4.869 -7.765 -1.847 1.00 1.06 H new ATOM 0 HG2 GLU A 21 6.049 -9.435 -3.349 1.00 1.43 H new ATOM 0 HG3 GLU A 21 7.498 -8.453 -3.258 1.00 1.43 H new ATOM 328 N LEU A 22 2.888 -7.097 -3.513 1.00 1.20 N ATOM 329 CA LEU A 22 1.528 -7.606 -3.871 1.00 1.34 C ATOM 330 C LEU A 22 1.242 -7.181 -5.326 1.00 1.32 C ATOM 331 O LEU A 22 0.597 -7.889 -6.076 1.00 1.41 O ATOM 332 CB LEU A 22 0.516 -7.047 -2.819 1.00 1.59 C ATOM 333 CG LEU A 22 -0.814 -6.506 -3.401 1.00 1.44 C ATOM 334 CD1 LEU A 22 -0.565 -5.208 -4.177 1.00 2.33 C ATOM 335 CD2 LEU A 22 -1.486 -7.546 -4.308 1.00 1.74 C ATOM 0 H LEU A 22 2.911 -6.449 -2.726 1.00 1.20 H new ATOM 0 HA LEU A 22 1.443 -8.692 -3.837 1.00 1.34 H new ATOM 0 HB2 LEU A 22 0.286 -7.838 -2.105 1.00 1.59 H new ATOM 0 HB3 LEU A 22 1.002 -6.246 -2.262 1.00 1.59 H new ATOM 0 HG LEU A 22 -1.487 -6.299 -2.569 1.00 1.44 H new ATOM 0 HD11 LEU A 22 -1.508 -4.839 -4.581 1.00 2.33 H new ATOM 0 HD12 LEU A 22 -0.139 -4.460 -3.508 1.00 2.33 H new ATOM 0 HD13 LEU A 22 0.129 -5.401 -4.995 1.00 2.33 H new ATOM 0 HD21 LEU A 22 -2.417 -7.138 -4.702 1.00 1.74 H new ATOM 0 HD22 LEU A 22 -0.820 -7.793 -5.135 1.00 1.74 H new ATOM 0 HD23 LEU A 22 -1.699 -8.447 -3.733 1.00 1.74 H new ATOM 347 N ALA A 23 1.759 -6.044 -5.727 1.00 1.25 N ATOM 348 CA ALA A 23 1.567 -5.576 -7.131 1.00 1.29 C ATOM 349 C ALA A 23 2.579 -6.300 -8.027 1.00 1.25 C ATOM 350 O ALA A 23 2.344 -6.511 -9.200 1.00 1.31 O ATOM 351 CB ALA A 23 1.798 -4.066 -7.207 1.00 1.34 C ATOM 0 H ALA A 23 2.308 -5.419 -5.137 1.00 1.25 H new ATOM 0 HA ALA A 23 0.552 -5.794 -7.462 1.00 1.29 H new ATOM 0 HB1 ALA A 23 1.657 -3.728 -8.233 1.00 1.34 H new ATOM 0 HB2 ALA A 23 1.088 -3.556 -6.556 1.00 1.34 H new ATOM 0 HB3 ALA A 23 2.814 -3.837 -6.886 1.00 1.34 H new ATOM 357 N ASN A 24 3.697 -6.704 -7.465 1.00 1.20 N ATOM 358 CA ASN A 24 4.725 -7.441 -8.257 1.00 1.23 C ATOM 359 C ASN A 24 4.225 -8.862 -8.570 1.00 1.22 C ATOM 360 O ASN A 24 4.854 -9.577 -9.324 1.00 1.28 O ATOM 361 CB ASN A 24 6.026 -7.528 -7.454 1.00 1.29 C ATOM 362 CG ASN A 24 7.123 -8.150 -8.320 1.00 1.92 C ATOM 363 OD1 ASN A 24 7.071 -8.077 -9.532 1.00 2.45 O ATOM 364 ND2 ASN A 24 8.122 -8.762 -7.746 1.00 2.74 N ATOM 0 H ASN A 24 3.938 -6.552 -6.486 1.00 1.20 H new ATOM 0 HA ASN A 24 4.905 -6.908 -9.190 1.00 1.23 H new ATOM 0 HB2 ASN A 24 6.329 -6.534 -7.124 1.00 1.29 H new ATOM 0 HB3 ASN A 24 5.872 -8.128 -6.557 1.00 1.29 H new ATOM 0 HD21 ASN A 24 8.859 -9.179 -8.314 1.00 2.74 H new ATOM 0 HD22 ASN A 24 8.166 -8.823 -6.729 1.00 2.74 H new ATOM 371 N PHE A 25 3.098 -9.266 -7.988 1.00 1.20 N ATOM 372 CA PHE A 25 2.491 -10.631 -8.217 1.00 1.27 C ATOM 373 C PHE A 25 2.791 -11.163 -9.633 1.00 1.34 C ATOM 374 O PHE A 25 3.084 -12.328 -9.820 1.00 1.60 O ATOM 375 CB PHE A 25 0.973 -10.491 -8.036 1.00 1.13 C ATOM 376 CG PHE A 25 0.556 -11.021 -6.687 1.00 1.30 C ATOM 377 CD1 PHE A 25 1.165 -10.535 -5.525 1.00 2.23 C ATOM 378 CD2 PHE A 25 -0.448 -11.991 -6.599 1.00 2.20 C ATOM 379 CE1 PHE A 25 0.772 -11.021 -4.274 1.00 2.41 C ATOM 380 CE2 PHE A 25 -0.844 -12.477 -5.349 1.00 2.35 C ATOM 381 CZ PHE A 25 -0.234 -11.992 -4.185 1.00 1.80 C ATOM 0 H PHE A 25 2.563 -8.683 -7.345 1.00 1.20 H new ATOM 0 HA PHE A 25 2.920 -11.340 -7.509 1.00 1.27 H new ATOM 0 HB2 PHE A 25 0.684 -9.444 -8.128 1.00 1.13 H new ATOM 0 HB3 PHE A 25 0.454 -11.036 -8.825 1.00 1.13 H new ATOM 0 HD1 PHE A 25 1.939 -9.785 -5.594 1.00 2.23 H new ATOM 0 HD2 PHE A 25 -0.918 -12.365 -7.497 1.00 2.20 H new ATOM 0 HE1 PHE A 25 1.244 -10.648 -3.377 1.00 2.41 H new ATOM 0 HE2 PHE A 25 -1.619 -13.226 -5.281 1.00 2.35 H new ATOM 0 HZ PHE A 25 -0.539 -12.367 -3.219 1.00 1.80 H new ATOM 391 N GLU A 26 2.740 -10.302 -10.618 1.00 1.24 N ATOM 392 CA GLU A 26 3.043 -10.723 -12.022 1.00 1.40 C ATOM 393 C GLU A 26 2.160 -11.904 -12.439 1.00 1.42 C ATOM 394 O GLU A 26 2.558 -12.732 -13.236 1.00 1.79 O ATOM 395 CB GLU A 26 4.514 -11.134 -12.121 1.00 1.82 C ATOM 396 CG GLU A 26 5.364 -9.912 -12.476 1.00 2.39 C ATOM 397 CD GLU A 26 6.628 -10.362 -13.210 1.00 2.72 C ATOM 398 OE1 GLU A 26 6.499 -10.887 -14.304 1.00 3.06 O ATOM 399 OE2 GLU A 26 7.704 -10.173 -12.667 1.00 3.66 O ATOM 0 H GLU A 26 2.499 -9.317 -10.509 1.00 1.24 H new ATOM 0 HA GLU A 26 2.841 -9.884 -12.688 1.00 1.40 H new ATOM 0 HB2 GLU A 26 4.848 -11.560 -11.175 1.00 1.82 H new ATOM 0 HB3 GLU A 26 4.636 -11.908 -12.879 1.00 1.82 H new ATOM 0 HG2 GLU A 26 4.792 -9.228 -13.102 1.00 2.39 H new ATOM 0 HG3 GLU A 26 5.632 -9.367 -11.571 1.00 2.39 H new ATOM 406 N LYS A 27 0.968 -11.984 -11.908 1.00 1.34 N ATOM 407 CA LYS A 27 0.059 -13.109 -12.276 1.00 1.56 C ATOM 408 C LYS A 27 -1.378 -12.739 -11.907 1.00 1.61 C ATOM 409 O LYS A 27 -2.223 -12.563 -12.765 1.00 1.70 O ATOM 410 CB LYS A 27 0.475 -14.371 -11.515 1.00 2.00 C ATOM 411 CG LYS A 27 0.262 -15.599 -12.402 1.00 2.53 C ATOM 412 CD LYS A 27 1.279 -16.683 -12.033 1.00 2.72 C ATOM 413 CE LYS A 27 1.735 -17.414 -13.298 1.00 2.99 C ATOM 414 NZ LYS A 27 3.172 -17.788 -13.164 1.00 3.48 N ATOM 0 H LYS A 27 0.585 -11.319 -11.236 1.00 1.34 H new ATOM 0 HA LYS A 27 0.123 -13.296 -13.348 1.00 1.56 H new ATOM 0 HB2 LYS A 27 1.522 -14.301 -11.219 1.00 2.00 H new ATOM 0 HB3 LYS A 27 -0.109 -14.465 -10.600 1.00 2.00 H new ATOM 0 HG2 LYS A 27 -0.752 -15.979 -12.276 1.00 2.53 H new ATOM 0 HG3 LYS A 27 0.372 -15.325 -13.451 1.00 2.53 H new ATOM 0 HD2 LYS A 27 2.137 -16.235 -11.531 1.00 2.72 H new ATOM 0 HD3 LYS A 27 0.834 -17.390 -11.333 1.00 2.72 H new ATOM 0 HE2 LYS A 27 1.129 -18.306 -13.454 1.00 2.99 H new ATOM 0 HE3 LYS A 27 1.594 -16.776 -14.171 1.00 2.99 H new ATOM 0 HZ1 LYS A 27 3.483 -18.285 -14.023 1.00 3.48 H new ATOM 0 HZ2 LYS A 27 3.744 -16.929 -13.035 1.00 3.48 H new ATOM 0 HZ3 LYS A 27 3.293 -18.412 -12.341 1.00 3.48 H new ATOM 428 N ASN A 28 -1.656 -12.626 -10.636 1.00 1.75 N ATOM 429 CA ASN A 28 -3.034 -12.271 -10.191 1.00 2.05 C ATOM 430 C ASN A 28 -3.182 -10.746 -10.068 1.00 1.92 C ATOM 431 O ASN A 28 -4.142 -10.265 -9.495 1.00 2.45 O ATOM 432 CB ASN A 28 -3.294 -12.916 -8.827 1.00 2.29 C ATOM 433 CG ASN A 28 -4.752 -13.372 -8.740 1.00 3.06 C ATOM 434 OD1 ASN A 28 -5.097 -14.438 -9.211 1.00 3.31 O ATOM 435 ND2 ASN A 28 -5.629 -12.605 -8.153 1.00 4.28 N ATOM 0 H ASN A 28 -0.983 -12.765 -9.882 1.00 1.75 H new ATOM 0 HA ASN A 28 -3.753 -12.634 -10.925 1.00 2.05 H new ATOM 0 HB2 ASN A 28 -2.628 -13.767 -8.684 1.00 2.29 H new ATOM 0 HB3 ASN A 28 -3.078 -12.204 -8.030 1.00 2.29 H new ATOM 0 HD21 ASN A 28 -6.603 -12.900 -8.090 1.00 4.28 H new ATOM 0 HD22 ASN A 28 -5.340 -11.710 -7.757 1.00 4.28 H new ATOM 442 N VAL A 29 -2.245 -9.982 -10.588 1.00 1.51 N ATOM 443 CA VAL A 29 -2.347 -8.494 -10.478 1.00 1.60 C ATOM 444 C VAL A 29 -1.596 -7.827 -11.643 1.00 2.00 C ATOM 445 O VAL A 29 -2.200 -7.366 -12.591 1.00 2.47 O ATOM 446 CB VAL A 29 -1.749 -8.062 -9.129 1.00 1.23 C ATOM 447 CG1 VAL A 29 -1.599 -6.539 -9.048 1.00 1.60 C ATOM 448 CG2 VAL A 29 -2.676 -8.519 -8.003 1.00 1.46 C ATOM 0 H VAL A 29 -1.420 -10.326 -11.080 1.00 1.51 H new ATOM 0 HA VAL A 29 -3.391 -8.184 -10.529 1.00 1.60 H new ATOM 0 HB VAL A 29 -0.763 -8.517 -9.033 1.00 1.23 H new ATOM 0 HG11 VAL A 29 -1.174 -6.266 -8.082 1.00 1.60 H new ATOM 0 HG12 VAL A 29 -0.940 -6.195 -9.845 1.00 1.60 H new ATOM 0 HG13 VAL A 29 -2.577 -6.071 -9.159 1.00 1.60 H new ATOM 0 HG21 VAL A 29 -2.259 -8.216 -7.043 1.00 1.46 H new ATOM 0 HG22 VAL A 29 -3.658 -8.063 -8.132 1.00 1.46 H new ATOM 0 HG23 VAL A 29 -2.774 -9.604 -8.030 1.00 1.46 H new ATOM 496 N ILE A 33 -5.624 -5.692 -14.361 1.00 1.91 N ATOM 497 CA ILE A 33 -6.832 -5.912 -13.500 1.00 1.33 C ATOM 498 C ILE A 33 -7.467 -4.565 -13.150 1.00 1.69 C ATOM 499 O ILE A 33 -6.822 -3.533 -13.193 1.00 2.52 O ATOM 500 CB ILE A 33 -6.466 -6.635 -12.187 1.00 2.11 C ATOM 501 CG1 ILE A 33 -5.215 -7.518 -12.337 1.00 2.64 C ATOM 502 CG2 ILE A 33 -7.633 -7.517 -11.760 1.00 3.04 C ATOM 503 CD1 ILE A 33 -5.393 -8.520 -13.476 1.00 2.58 C ATOM 0 HA ILE A 33 -7.530 -6.533 -14.062 1.00 1.33 H new ATOM 0 HB ILE A 33 -6.254 -5.870 -11.440 1.00 2.11 H new ATOM 0 HG12 ILE A 33 -4.343 -6.892 -12.530 1.00 2.64 H new ATOM 0 HG13 ILE A 33 -5.026 -8.050 -11.405 1.00 2.64 H new ATOM 0 HG21 ILE A 33 -7.380 -8.031 -10.832 1.00 3.04 H new ATOM 0 HG22 ILE A 33 -8.518 -6.900 -11.604 1.00 3.04 H new ATOM 0 HG23 ILE A 33 -7.837 -8.252 -12.538 1.00 3.04 H new ATOM 0 HD11 ILE A 33 -4.497 -9.134 -13.564 1.00 2.58 H new ATOM 0 HD12 ILE A 33 -6.251 -9.159 -13.268 1.00 2.58 H new ATOM 0 HD13 ILE A 33 -5.558 -7.983 -14.410 1.00 2.58 H new ATOM 515 N HIS A 34 -8.725 -4.575 -12.783 1.00 1.80 N ATOM 516 CA HIS A 34 -9.409 -3.305 -12.401 1.00 2.31 C ATOM 517 C HIS A 34 -8.945 -2.912 -10.998 1.00 2.13 C ATOM 518 O HIS A 34 -8.642 -1.766 -10.728 1.00 2.48 O ATOM 519 CB HIS A 34 -10.929 -3.507 -12.408 1.00 3.08 C ATOM 520 CG HIS A 34 -11.289 -4.698 -11.561 1.00 3.07 C ATOM 521 ND1 HIS A 34 -11.504 -4.597 -10.196 1.00 4.04 N ATOM 522 CD2 HIS A 34 -11.482 -6.020 -11.875 1.00 3.14 C ATOM 523 CE1 HIS A 34 -11.811 -5.827 -9.742 1.00 4.27 C ATOM 524 NE2 HIS A 34 -11.811 -6.732 -10.724 1.00 3.66 N ATOM 0 H HIS A 34 -9.307 -5.411 -12.732 1.00 1.80 H new ATOM 0 HA HIS A 34 -9.160 -2.518 -13.113 1.00 2.31 H new ATOM 0 HB2 HIS A 34 -11.425 -2.615 -12.027 1.00 3.08 H new ATOM 0 HB3 HIS A 34 -11.281 -3.656 -13.429 1.00 3.08 H new ATOM 0 HD2 HIS A 34 -11.392 -6.444 -12.864 1.00 3.14 H new ATOM 0 HE1 HIS A 34 -12.031 -6.054 -8.709 1.00 4.27 H new ATOM 0 HE2 HIS A 34 -12.009 -7.730 -10.648 1.00 3.66 H new ATOM 532 N LYS A 35 -8.867 -3.872 -10.111 1.00 1.91 N ATOM 533 CA LYS A 35 -8.398 -3.587 -8.723 1.00 1.84 C ATOM 534 C LYS A 35 -6.858 -3.563 -8.686 1.00 1.51 C ATOM 535 O LYS A 35 -6.263 -3.294 -7.662 1.00 1.48 O ATOM 536 CB LYS A 35 -8.916 -4.680 -7.786 1.00 2.10 C ATOM 537 CG LYS A 35 -9.213 -4.084 -6.406 1.00 3.01 C ATOM 538 CD LYS A 35 -10.471 -4.738 -5.825 1.00 3.56 C ATOM 539 CE LYS A 35 -10.176 -6.195 -5.453 1.00 3.14 C ATOM 540 NZ LYS A 35 -10.766 -7.101 -6.479 1.00 3.56 N ATOM 0 H LYS A 35 -9.110 -4.846 -10.291 1.00 1.91 H new ATOM 0 HA LYS A 35 -8.776 -2.616 -8.403 1.00 1.84 H new ATOM 0 HB2 LYS A 35 -9.819 -5.129 -8.200 1.00 2.10 H new ATOM 0 HB3 LYS A 35 -8.176 -5.476 -7.697 1.00 2.10 H new ATOM 0 HG2 LYS A 35 -8.366 -4.245 -5.739 1.00 3.01 H new ATOM 0 HG3 LYS A 35 -9.355 -3.006 -6.487 1.00 3.01 H new ATOM 0 HD2 LYS A 35 -10.803 -4.189 -4.944 1.00 3.56 H new ATOM 0 HD3 LYS A 35 -11.282 -4.696 -6.552 1.00 3.56 H new ATOM 0 HE2 LYS A 35 -9.100 -6.354 -5.388 1.00 3.14 H new ATOM 0 HE3 LYS A 35 -10.591 -6.422 -4.471 1.00 3.14 H new ATOM 0 HZ1 LYS A 35 -10.793 -8.073 -6.110 1.00 3.56 H new ATOM 0 HZ2 LYS A 35 -11.732 -6.789 -6.703 1.00 3.56 H new ATOM 0 HZ3 LYS A 35 -10.185 -7.074 -7.341 1.00 3.56 H new ATOM 554 N TYR A 36 -6.211 -3.847 -9.796 1.00 1.34 N ATOM 555 CA TYR A 36 -4.724 -3.841 -9.839 1.00 1.11 C ATOM 556 C TYR A 36 -4.220 -2.396 -9.663 1.00 0.90 C ATOM 557 O TYR A 36 -3.185 -2.163 -9.068 1.00 0.84 O ATOM 558 CB TYR A 36 -4.294 -4.452 -11.193 1.00 1.05 C ATOM 559 CG TYR A 36 -2.869 -4.103 -11.578 1.00 1.04 C ATOM 560 CD1 TYR A 36 -1.868 -3.994 -10.604 1.00 1.89 C ATOM 561 CD2 TYR A 36 -2.554 -3.903 -12.926 1.00 2.03 C ATOM 562 CE1 TYR A 36 -0.559 -3.684 -10.978 1.00 1.99 C ATOM 563 CE2 TYR A 36 -1.245 -3.595 -13.302 1.00 2.08 C ATOM 564 CZ TYR A 36 -0.245 -3.485 -12.329 1.00 1.27 C ATOM 565 OH TYR A 36 1.050 -3.181 -12.700 1.00 1.47 O ATOM 0 H TYR A 36 -6.662 -4.084 -10.679 1.00 1.34 H new ATOM 0 HA TYR A 36 -4.290 -4.434 -9.034 1.00 1.11 H new ATOM 0 HB2 TYR A 36 -4.396 -5.536 -11.144 1.00 1.05 H new ATOM 0 HB3 TYR A 36 -4.971 -4.103 -11.973 1.00 1.05 H new ATOM 0 HD1 TYR A 36 -2.109 -4.150 -9.563 1.00 1.89 H new ATOM 0 HD2 TYR A 36 -3.325 -3.987 -13.678 1.00 2.03 H new ATOM 0 HE1 TYR A 36 0.211 -3.598 -10.226 1.00 1.99 H new ATOM 0 HE2 TYR A 36 -1.004 -3.442 -14.344 1.00 2.08 H new ATOM 0 HH TYR A 36 1.095 -3.076 -13.673 1.00 1.47 H new ATOM 575 N ASN A 37 -4.953 -1.431 -10.160 1.00 0.89 N ATOM 576 CA ASN A 37 -4.525 -0.005 -10.008 1.00 0.80 C ATOM 577 C ASN A 37 -4.644 0.435 -8.537 1.00 0.79 C ATOM 578 O ASN A 37 -4.168 1.489 -8.163 1.00 0.79 O ATOM 579 CB ASN A 37 -5.414 0.886 -10.879 1.00 0.97 C ATOM 580 CG ASN A 37 -4.778 1.048 -12.261 1.00 1.88 C ATOM 581 OD1 ASN A 37 -3.575 0.951 -12.404 1.00 2.98 O ATOM 582 ND2 ASN A 37 -5.539 1.291 -13.292 1.00 2.60 N ATOM 0 H ASN A 37 -5.829 -1.568 -10.664 1.00 0.89 H new ATOM 0 HA ASN A 37 -3.485 0.089 -10.321 1.00 0.80 H new ATOM 0 HB2 ASN A 37 -6.407 0.446 -10.973 1.00 0.97 H new ATOM 0 HB3 ASN A 37 -5.541 1.861 -10.409 1.00 0.97 H new ATOM 0 HD21 ASN A 37 -5.124 1.399 -14.218 1.00 2.60 H new ATOM 0 HD22 ASN A 37 -6.549 1.373 -13.173 1.00 2.60 H new ATOM 589 N ALA A 38 -5.280 -0.357 -7.707 1.00 0.85 N ATOM 590 CA ALA A 38 -5.436 0.009 -6.265 1.00 0.90 C ATOM 591 C ALA A 38 -4.069 0.055 -5.579 1.00 0.76 C ATOM 592 O ALA A 38 -3.848 0.815 -4.655 1.00 0.69 O ATOM 593 CB ALA A 38 -6.292 -1.065 -5.580 1.00 1.03 C ATOM 0 H ALA A 38 -5.701 -1.248 -7.970 1.00 0.85 H new ATOM 0 HA ALA A 38 -5.907 0.989 -6.191 1.00 0.90 H new ATOM 0 HB1 ALA A 38 -6.416 -0.814 -4.527 1.00 1.03 H new ATOM 0 HB2 ALA A 38 -7.270 -1.112 -6.060 1.00 1.03 H new ATOM 0 HB3 ALA A 38 -5.799 -2.033 -5.667 1.00 1.03 H new ATOM 599 N TYR A 39 -3.167 -0.779 -6.009 1.00 0.79 N ATOM 600 CA TYR A 39 -1.810 -0.839 -5.371 1.00 0.71 C ATOM 601 C TYR A 39 -0.850 0.119 -6.073 1.00 0.65 C ATOM 602 O TYR A 39 0.166 0.498 -5.522 1.00 0.56 O ATOM 603 CB TYR A 39 -1.234 -2.269 -5.450 1.00 0.79 C ATOM 604 CG TYR A 39 -2.347 -3.285 -5.578 1.00 0.93 C ATOM 605 CD1 TYR A 39 -3.320 -3.378 -4.579 1.00 2.11 C ATOM 606 CD2 TYR A 39 -2.411 -4.115 -6.700 1.00 2.25 C ATOM 607 CE1 TYR A 39 -4.357 -4.304 -4.699 1.00 2.14 C ATOM 608 CE2 TYR A 39 -3.450 -5.040 -6.821 1.00 2.36 C ATOM 609 CZ TYR A 39 -4.425 -5.137 -5.821 1.00 1.20 C ATOM 610 OH TYR A 39 -5.451 -6.052 -5.943 1.00 1.35 O ATOM 0 H TYR A 39 -3.306 -1.430 -6.782 1.00 0.79 H new ATOM 0 HA TYR A 39 -1.919 -0.550 -4.326 1.00 0.71 H new ATOM 0 HB2 TYR A 39 -0.561 -2.349 -6.304 1.00 0.79 H new ATOM 0 HB3 TYR A 39 -0.644 -2.479 -4.558 1.00 0.79 H new ATOM 0 HD1 TYR A 39 -3.269 -2.733 -3.714 1.00 2.11 H new ATOM 0 HD2 TYR A 39 -1.659 -4.041 -7.472 1.00 2.25 H new ATOM 0 HE1 TYR A 39 -5.107 -4.378 -3.926 1.00 2.14 H new ATOM 0 HE2 TYR A 39 -3.502 -5.682 -7.688 1.00 2.36 H new ATOM 0 HH TYR A 39 -5.348 -6.549 -6.782 1.00 1.35 H new ATOM 620 N ARG A 40 -1.152 0.505 -7.282 1.00 0.75 N ATOM 621 CA ARG A 40 -0.254 1.430 -8.020 1.00 0.74 C ATOM 622 C ARG A 40 -0.445 2.854 -7.481 1.00 0.71 C ATOM 623 O ARG A 40 0.508 3.584 -7.274 1.00 0.70 O ATOM 624 CB ARG A 40 -0.610 1.369 -9.510 1.00 0.83 C ATOM 625 CG ARG A 40 0.665 1.197 -10.352 1.00 0.84 C ATOM 626 CD ARG A 40 1.619 2.379 -10.125 1.00 1.34 C ATOM 627 NE ARG A 40 1.608 3.285 -11.325 1.00 2.20 N ATOM 628 CZ ARG A 40 1.829 2.841 -12.546 1.00 2.59 C ATOM 629 NH1 ARG A 40 2.261 1.622 -12.765 1.00 2.84 N ATOM 630 NH2 ARG A 40 1.671 3.652 -13.556 1.00 3.76 N ATOM 0 H ARG A 40 -1.987 0.216 -7.791 1.00 0.75 H new ATOM 0 HA ARG A 40 0.789 1.142 -7.886 1.00 0.74 H new ATOM 0 HB2 ARG A 40 -1.292 0.539 -9.695 1.00 0.83 H new ATOM 0 HB3 ARG A 40 -1.130 2.281 -9.805 1.00 0.83 H new ATOM 0 HG2 ARG A 40 1.162 0.264 -10.085 1.00 0.84 H new ATOM 0 HG3 ARG A 40 0.405 1.129 -11.408 1.00 0.84 H new ATOM 0 HD2 ARG A 40 1.318 2.934 -9.237 1.00 1.34 H new ATOM 0 HD3 ARG A 40 2.630 2.012 -9.945 1.00 1.34 H new ATOM 0 HE ARG A 40 1.423 4.279 -11.189 1.00 2.20 H new ATOM 0 HH11 ARG A 40 2.434 0.993 -11.980 1.00 2.84 H new ATOM 0 HH12 ARG A 40 2.424 1.303 -13.720 1.00 2.84 H new ATOM 0 HH21 ARG A 40 1.380 4.616 -13.395 1.00 3.76 H new ATOM 0 HH22 ARG A 40 1.839 3.322 -14.506 1.00 3.76 H new ATOM 644 N LYS A 41 -1.672 3.246 -7.246 1.00 0.76 N ATOM 645 CA LYS A 41 -1.940 4.616 -6.717 1.00 0.79 C ATOM 646 C LYS A 41 -1.603 4.671 -5.225 1.00 0.71 C ATOM 647 O LYS A 41 -0.965 5.597 -4.762 1.00 0.67 O ATOM 648 CB LYS A 41 -3.418 4.958 -6.917 1.00 0.91 C ATOM 649 CG LYS A 41 -3.725 5.040 -8.412 1.00 1.32 C ATOM 650 CD LYS A 41 -4.816 6.085 -8.654 1.00 1.69 C ATOM 651 CE LYS A 41 -4.177 7.467 -8.805 1.00 2.75 C ATOM 652 NZ LYS A 41 -3.851 7.711 -10.239 1.00 3.69 N ATOM 0 H LYS A 41 -2.502 2.673 -7.399 1.00 0.76 H new ATOM 0 HA LYS A 41 -1.321 5.336 -7.252 1.00 0.79 H new ATOM 0 HB2 LYS A 41 -4.044 4.200 -6.447 1.00 0.91 H new ATOM 0 HB3 LYS A 41 -3.651 5.907 -6.435 1.00 0.91 H new ATOM 0 HG2 LYS A 41 -2.824 5.305 -8.965 1.00 1.32 H new ATOM 0 HG3 LYS A 41 -4.050 4.067 -8.781 1.00 1.32 H new ATOM 0 HD2 LYS A 41 -5.381 5.834 -9.552 1.00 1.69 H new ATOM 0 HD3 LYS A 41 -5.522 6.088 -7.823 1.00 1.69 H new ATOM 0 HE2 LYS A 41 -4.858 8.236 -8.440 1.00 2.75 H new ATOM 0 HE3 LYS A 41 -3.272 7.529 -8.200 1.00 2.75 H new ATOM 0 HZ1 LYS A 41 -3.417 8.650 -10.341 1.00 3.69 H new ATOM 0 HZ2 LYS A 41 -3.186 6.984 -10.572 1.00 3.69 H new ATOM 0 HZ3 LYS A 41 -4.722 7.669 -10.805 1.00 3.69 H new ATOM 666 N ALA A 42 -2.030 3.689 -4.468 1.00 0.73 N ATOM 667 CA ALA A 42 -1.735 3.686 -3.002 1.00 0.70 C ATOM 668 C ALA A 42 -0.224 3.641 -2.786 1.00 0.59 C ATOM 669 O ALA A 42 0.317 4.369 -1.979 1.00 0.73 O ATOM 670 CB ALA A 42 -2.376 2.461 -2.347 1.00 0.79 C ATOM 0 H ALA A 42 -2.569 2.891 -4.802 1.00 0.73 H new ATOM 0 HA ALA A 42 -2.143 4.591 -2.553 1.00 0.70 H new ATOM 0 HB1 ALA A 42 -2.158 2.464 -1.279 1.00 0.79 H new ATOM 0 HB2 ALA A 42 -3.455 2.491 -2.497 1.00 0.79 H new ATOM 0 HB3 ALA A 42 -1.972 1.554 -2.798 1.00 0.79 H new ATOM 676 N ALA A 43 0.455 2.790 -3.507 1.00 0.51 N ATOM 677 CA ALA A 43 1.936 2.683 -3.363 1.00 0.49 C ATOM 678 C ALA A 43 2.591 4.006 -3.773 1.00 0.44 C ATOM 679 O ALA A 43 3.676 4.325 -3.332 1.00 0.46 O ATOM 680 CB ALA A 43 2.448 1.557 -4.258 1.00 0.62 C ATOM 0 H ALA A 43 0.044 2.159 -4.195 1.00 0.51 H new ATOM 0 HA ALA A 43 2.187 2.467 -2.325 1.00 0.49 H new ATOM 0 HB1 ALA A 43 3.530 1.475 -4.156 1.00 0.62 H new ATOM 0 HB2 ALA A 43 1.983 0.617 -3.962 1.00 0.62 H new ATOM 0 HB3 ALA A 43 2.197 1.774 -5.296 1.00 0.62 H new ATOM 686 N SER A 44 1.940 4.778 -4.609 1.00 0.49 N ATOM 687 CA SER A 44 2.529 6.083 -5.036 1.00 0.54 C ATOM 688 C SER A 44 2.503 7.057 -3.852 1.00 0.51 C ATOM 689 O SER A 44 3.433 7.809 -3.635 1.00 0.64 O ATOM 690 CB SER A 44 1.711 6.663 -6.191 1.00 0.71 C ATOM 691 OG SER A 44 2.080 6.012 -7.400 1.00 1.54 O ATOM 0 H SER A 44 1.029 4.561 -5.012 1.00 0.49 H new ATOM 0 HA SER A 44 3.557 5.930 -5.365 1.00 0.54 H new ATOM 0 HB2 SER A 44 0.646 6.528 -6.002 1.00 0.71 H new ATOM 0 HB3 SER A 44 1.886 7.736 -6.274 1.00 0.71 H new ATOM 0 HG SER A 44 1.591 5.166 -7.479 1.00 1.54 H new ATOM 697 N VAL A 45 1.440 7.042 -3.087 1.00 0.50 N ATOM 698 CA VAL A 45 1.335 7.960 -1.911 1.00 0.56 C ATOM 699 C VAL A 45 1.909 7.285 -0.647 1.00 0.46 C ATOM 700 O VAL A 45 2.037 7.915 0.386 1.00 0.72 O ATOM 701 CB VAL A 45 -0.145 8.316 -1.691 1.00 0.69 C ATOM 702 CG1 VAL A 45 -0.954 7.036 -1.464 1.00 0.65 C ATOM 703 CG2 VAL A 45 -0.294 9.234 -0.472 1.00 0.77 C ATOM 0 H VAL A 45 0.636 6.430 -3.227 1.00 0.50 H new ATOM 0 HA VAL A 45 1.910 8.866 -2.105 1.00 0.56 H new ATOM 0 HB VAL A 45 -0.517 8.834 -2.575 1.00 0.69 H new ATOM 0 HG11 VAL A 45 -2.002 7.291 -1.308 1.00 0.65 H new ATOM 0 HG12 VAL A 45 -0.864 6.389 -2.336 1.00 0.65 H new ATOM 0 HG13 VAL A 45 -0.573 6.516 -0.585 1.00 0.65 H new ATOM 0 HG21 VAL A 45 -1.346 9.479 -0.327 1.00 0.77 H new ATOM 0 HG22 VAL A 45 0.086 8.726 0.415 1.00 0.77 H new ATOM 0 HG23 VAL A 45 0.272 10.151 -0.636 1.00 0.77 H new ATOM 713 N ILE A 46 2.249 6.018 -0.716 1.00 0.41 N ATOM 714 CA ILE A 46 2.805 5.322 0.482 1.00 0.56 C ATOM 715 C ILE A 46 4.339 5.467 0.466 1.00 0.57 C ATOM 716 O ILE A 46 4.966 5.612 1.498 1.00 0.88 O ATOM 717 CB ILE A 46 2.327 3.835 0.451 1.00 0.82 C ATOM 718 CG1 ILE A 46 1.293 3.615 1.561 1.00 0.85 C ATOM 719 CG2 ILE A 46 3.473 2.828 0.650 1.00 1.94 C ATOM 720 CD1 ILE A 46 -0.023 4.296 1.188 1.00 1.31 C ATOM 0 H ILE A 46 2.164 5.439 -1.552 1.00 0.41 H new ATOM 0 HA ILE A 46 2.450 5.760 1.415 1.00 0.56 H new ATOM 0 HB ILE A 46 1.901 3.661 -0.537 1.00 0.82 H new ATOM 0 HG12 ILE A 46 1.130 2.548 1.712 1.00 0.85 H new ATOM 0 HG13 ILE A 46 1.666 4.017 2.503 1.00 0.85 H new ATOM 0 HG21 ILE A 46 3.076 1.814 0.618 1.00 1.94 H new ATOM 0 HG22 ILE A 46 4.210 2.954 -0.143 1.00 1.94 H new ATOM 0 HG23 ILE A 46 3.947 3.002 1.616 1.00 1.94 H new ATOM 0 HD11 ILE A 46 -0.753 4.136 1.981 1.00 1.31 H new ATOM 0 HD12 ILE A 46 0.144 5.365 1.060 1.00 1.31 H new ATOM 0 HD13 ILE A 46 -0.400 3.873 0.257 1.00 1.31 H new ATOM 732 N ALA A 47 4.934 5.438 -0.699 1.00 0.43 N ATOM 733 CA ALA A 47 6.415 5.582 -0.792 1.00 0.47 C ATOM 734 C ALA A 47 6.781 7.040 -0.526 1.00 0.50 C ATOM 735 O ALA A 47 7.790 7.332 0.088 1.00 0.58 O ATOM 736 CB ALA A 47 6.884 5.167 -2.184 1.00 0.57 C ATOM 0 H ALA A 47 4.455 5.320 -1.592 1.00 0.43 H new ATOM 0 HA ALA A 47 6.902 4.942 -0.056 1.00 0.47 H new ATOM 0 HB1 ALA A 47 7.967 5.273 -2.250 1.00 0.57 H new ATOM 0 HB2 ALA A 47 6.609 4.128 -2.366 1.00 0.57 H new ATOM 0 HB3 ALA A 47 6.411 5.803 -2.932 1.00 0.57 H new ATOM 742 N LYS A 48 5.945 7.955 -0.949 1.00 0.53 N ATOM 743 CA LYS A 48 6.218 9.398 -0.681 1.00 0.66 C ATOM 744 C LYS A 48 6.072 9.623 0.828 1.00 0.71 C ATOM 745 O LYS A 48 6.731 10.459 1.415 1.00 0.81 O ATOM 746 CB LYS A 48 5.205 10.266 -1.437 1.00 0.80 C ATOM 747 CG LYS A 48 5.899 11.525 -1.980 1.00 1.69 C ATOM 748 CD LYS A 48 5.903 11.496 -3.512 1.00 1.69 C ATOM 749 CE LYS A 48 7.173 10.802 -4.008 1.00 2.92 C ATOM 750 NZ LYS A 48 8.202 11.827 -4.339 1.00 3.89 N ATOM 0 H LYS A 48 5.087 7.765 -1.467 1.00 0.53 H new ATOM 0 HA LYS A 48 7.220 9.669 -1.014 1.00 0.66 H new ATOM 0 HB2 LYS A 48 4.768 9.698 -2.258 1.00 0.80 H new ATOM 0 HB3 LYS A 48 4.388 10.548 -0.773 1.00 0.80 H new ATOM 0 HG2 LYS A 48 5.383 12.417 -1.625 1.00 1.69 H new ATOM 0 HG3 LYS A 48 6.921 11.578 -1.606 1.00 1.69 H new ATOM 0 HD2 LYS A 48 5.022 10.969 -3.878 1.00 1.69 H new ATOM 0 HD3 LYS A 48 5.854 12.511 -3.905 1.00 1.69 H new ATOM 0 HE2 LYS A 48 7.552 10.124 -3.243 1.00 2.92 H new ATOM 0 HE3 LYS A 48 6.950 10.198 -4.887 1.00 2.92 H new ATOM 0 HZ1 LYS A 48 9.066 11.356 -4.676 1.00 3.89 H new ATOM 0 HZ2 LYS A 48 7.838 12.457 -5.083 1.00 3.89 H new ATOM 0 HZ3 LYS A 48 8.422 12.385 -3.490 1.00 3.89 H new ATOM 764 N TYR A 49 5.225 8.845 1.460 1.00 0.81 N ATOM 765 CA TYR A 49 5.022 8.942 2.936 1.00 0.97 C ATOM 766 C TYR A 49 6.393 8.782 3.629 1.00 0.88 C ATOM 767 O TYR A 49 7.297 8.236 3.028 1.00 1.00 O ATOM 768 CB TYR A 49 4.108 7.756 3.346 1.00 1.50 C ATOM 769 CG TYR A 49 2.876 8.148 4.161 1.00 1.14 C ATOM 770 CD1 TYR A 49 2.666 9.447 4.636 1.00 1.44 C ATOM 771 CD2 TYR A 49 1.933 7.155 4.445 1.00 2.68 C ATOM 772 CE1 TYR A 49 1.530 9.750 5.388 1.00 1.42 C ATOM 773 CE2 TYR A 49 0.795 7.457 5.196 1.00 2.84 C ATOM 774 CZ TYR A 49 0.592 8.755 5.669 1.00 1.46 C ATOM 775 OH TYR A 49 -0.532 9.052 6.412 1.00 1.93 O ATOM 0 H TYR A 49 4.656 8.133 1.002 1.00 0.81 H new ATOM 0 HA TYR A 49 4.577 9.896 3.218 1.00 0.97 H new ATOM 0 HB2 TYR A 49 3.780 7.240 2.444 1.00 1.50 H new ATOM 0 HB3 TYR A 49 4.697 7.044 3.924 1.00 1.50 H new ATOM 0 HD1 TYR A 49 3.388 10.221 4.419 1.00 1.44 H new ATOM 0 HD2 TYR A 49 2.086 6.149 4.082 1.00 2.68 H new ATOM 0 HE1 TYR A 49 1.376 10.755 5.753 1.00 1.42 H new ATOM 0 HE2 TYR A 49 0.071 6.685 5.411 1.00 2.84 H new ATOM 0 HH TYR A 49 -1.320 8.653 5.987 1.00 1.93 H new ATOM 785 N PRO A 50 6.523 9.208 4.878 1.00 0.93 N ATOM 786 CA PRO A 50 7.788 9.032 5.595 1.00 1.06 C ATOM 787 C PRO A 50 8.046 7.532 5.790 1.00 1.32 C ATOM 788 O PRO A 50 9.135 7.145 6.150 1.00 1.60 O ATOM 789 CB PRO A 50 7.594 9.734 6.945 1.00 1.16 C ATOM 790 CG PRO A 50 6.160 10.309 6.966 1.00 1.15 C ATOM 791 CD PRO A 50 5.470 9.878 5.665 1.00 1.11 C ATOM 0 HA PRO A 50 8.641 9.447 5.058 1.00 1.06 H new ATOM 0 HB2 PRO A 50 7.738 9.032 7.767 1.00 1.16 H new ATOM 0 HB3 PRO A 50 8.328 10.529 7.073 1.00 1.16 H new ATOM 0 HG2 PRO A 50 5.611 9.938 7.832 1.00 1.15 H new ATOM 0 HG3 PRO A 50 6.184 11.396 7.045 1.00 1.15 H new ATOM 0 HD2 PRO A 50 4.637 9.204 5.865 1.00 1.11 H new ATOM 0 HD3 PRO A 50 5.064 10.737 5.130 1.00 1.11 H new ATOM 799 N HIS A 51 7.047 6.681 5.558 1.00 1.37 N ATOM 800 CA HIS A 51 7.233 5.201 5.726 1.00 1.71 C ATOM 801 C HIS A 51 7.110 4.834 7.211 1.00 1.64 C ATOM 802 O HIS A 51 7.338 5.648 8.085 1.00 2.24 O ATOM 803 CB HIS A 51 8.577 4.722 5.079 1.00 2.19 C ATOM 804 CG HIS A 51 9.690 4.490 6.087 1.00 3.02 C ATOM 805 ND1 HIS A 51 9.621 3.499 7.052 1.00 4.02 N ATOM 806 CD2 HIS A 51 10.907 5.104 6.271 1.00 4.34 C ATOM 807 CE1 HIS A 51 10.760 3.544 7.766 1.00 5.37 C ATOM 808 NE2 HIS A 51 11.580 4.504 7.331 1.00 5.47 N ATOM 0 H HIS A 51 6.113 6.961 5.259 1.00 1.37 H new ATOM 0 HA HIS A 51 6.445 4.669 5.192 1.00 1.71 H new ATOM 0 HB2 HIS A 51 8.397 3.798 4.530 1.00 2.19 H new ATOM 0 HB3 HIS A 51 8.906 5.465 4.352 1.00 2.19 H new ATOM 0 HD2 HIS A 51 11.283 5.927 5.682 1.00 4.34 H new ATOM 0 HE1 HIS A 51 10.984 2.884 8.591 1.00 5.37 H new ATOM 0 HE2 HIS A 51 12.501 4.745 7.697 1.00 5.47 H new ATOM 816 N LYS A 52 6.724 3.615 7.487 1.00 1.31 N ATOM 817 CA LYS A 52 6.547 3.165 8.898 1.00 1.31 C ATOM 818 C LYS A 52 5.443 3.997 9.550 1.00 1.28 C ATOM 819 O LYS A 52 5.664 5.119 9.967 1.00 2.08 O ATOM 820 CB LYS A 52 7.857 3.338 9.680 1.00 1.59 C ATOM 821 CG LYS A 52 7.696 2.758 11.090 1.00 2.13 C ATOM 822 CD LYS A 52 8.400 3.665 12.103 1.00 2.58 C ATOM 823 CE LYS A 52 7.707 3.547 13.462 1.00 3.52 C ATOM 824 NZ LYS A 52 8.665 3.914 14.544 1.00 4.46 N ATOM 0 H LYS A 52 6.522 2.904 6.784 1.00 1.31 H new ATOM 0 HA LYS A 52 6.272 2.110 8.909 1.00 1.31 H new ATOM 0 HB2 LYS A 52 8.672 2.834 9.160 1.00 1.59 H new ATOM 0 HB3 LYS A 52 8.120 4.394 9.738 1.00 1.59 H new ATOM 0 HG2 LYS A 52 6.639 2.670 11.339 1.00 2.13 H new ATOM 0 HG3 LYS A 52 8.118 1.754 11.131 1.00 2.13 H new ATOM 0 HD2 LYS A 52 9.449 3.383 12.192 1.00 2.58 H new ATOM 0 HD3 LYS A 52 8.376 4.699 11.759 1.00 2.58 H new ATOM 0 HE2 LYS A 52 6.836 4.202 13.496 1.00 3.52 H new ATOM 0 HE3 LYS A 52 7.347 2.529 13.611 1.00 3.52 H new ATOM 0 HZ1 LYS A 52 8.193 3.834 15.467 1.00 4.46 H new ATOM 0 HZ2 LYS A 52 9.483 3.272 14.516 1.00 4.46 H new ATOM 0 HZ3 LYS A 52 8.988 4.893 14.404 1.00 4.46 H new ATOM 838 N ILE A 53 4.255 3.456 9.629 1.00 1.24 N ATOM 839 CA ILE A 53 3.123 4.211 10.240 1.00 1.34 C ATOM 840 C ILE A 53 2.301 3.279 11.134 1.00 1.41 C ATOM 841 O ILE A 53 2.663 2.140 11.360 1.00 1.58 O ATOM 842 CB ILE A 53 2.230 4.769 9.129 1.00 1.54 C ATOM 843 CG1 ILE A 53 1.771 3.627 8.218 1.00 1.82 C ATOM 844 CG2 ILE A 53 3.017 5.787 8.302 1.00 2.24 C ATOM 845 CD1 ILE A 53 0.667 4.126 7.285 1.00 2.32 C ATOM 0 H ILE A 53 4.020 2.521 9.295 1.00 1.24 H new ATOM 0 HA ILE A 53 3.517 5.030 10.842 1.00 1.34 H new ATOM 0 HB ILE A 53 1.361 5.253 9.575 1.00 1.54 H new ATOM 0 HG12 ILE A 53 2.612 3.253 7.635 1.00 1.82 H new ATOM 0 HG13 ILE A 53 1.405 2.794 8.818 1.00 1.82 H new ATOM 0 HG21 ILE A 53 2.380 6.184 7.511 1.00 2.24 H new ATOM 0 HG22 ILE A 53 3.346 6.602 8.946 1.00 2.24 H new ATOM 0 HG23 ILE A 53 3.886 5.301 7.859 1.00 2.24 H new ATOM 0 HD11 ILE A 53 0.342 3.312 6.638 1.00 2.32 H new ATOM 0 HD12 ILE A 53 -0.178 4.478 7.877 1.00 2.32 H new ATOM 0 HD13 ILE A 53 1.049 4.944 6.675 1.00 2.32 H new ATOM 857 N LYS A 54 1.192 3.760 11.635 1.00 1.91 N ATOM 858 CA LYS A 54 0.327 2.918 12.511 1.00 2.45 C ATOM 859 C LYS A 54 -0.676 2.130 11.656 1.00 2.93 C ATOM 860 O LYS A 54 -1.255 1.162 12.109 1.00 3.28 O ATOM 861 CB LYS A 54 -0.435 3.819 13.485 1.00 3.38 C ATOM 862 CG LYS A 54 -0.602 3.098 14.823 1.00 4.21 C ATOM 863 CD LYS A 54 0.563 3.459 15.746 1.00 3.91 C ATOM 864 CE LYS A 54 0.586 2.500 16.938 1.00 5.03 C ATOM 865 NZ LYS A 54 1.071 3.224 18.147 1.00 5.02 N ATOM 0 H LYS A 54 0.848 4.706 11.473 1.00 1.91 H new ATOM 0 HA LYS A 54 0.952 2.218 13.066 1.00 2.45 H new ATOM 0 HB2 LYS A 54 0.105 4.755 13.629 1.00 3.38 H new ATOM 0 HB3 LYS A 54 -1.411 4.074 13.073 1.00 3.38 H new ATOM 0 HG2 LYS A 54 -1.547 3.381 15.285 1.00 4.21 H new ATOM 0 HG3 LYS A 54 -0.635 2.020 14.666 1.00 4.21 H new ATOM 0 HD2 LYS A 54 1.505 3.400 15.200 1.00 3.91 H new ATOM 0 HD3 LYS A 54 0.460 4.487 16.094 1.00 3.91 H new ATOM 0 HE2 LYS A 54 -0.412 2.100 17.116 1.00 5.03 H new ATOM 0 HE3 LYS A 54 1.236 1.652 16.724 1.00 5.03 H new ATOM 0 HZ1 LYS A 54 1.087 2.573 18.958 1.00 5.02 H new ATOM 0 HZ2 LYS A 54 2.031 3.585 17.974 1.00 5.02 H new ATOM 0 HZ3 LYS A 54 0.434 4.020 18.354 1.00 5.02 H new ATOM 879 N SER A 55 -0.887 2.536 10.423 1.00 3.47 N ATOM 880 CA SER A 55 -1.854 1.814 9.539 1.00 4.42 C ATOM 881 C SER A 55 -3.261 1.909 10.131 1.00 2.77 C ATOM 882 O SER A 55 -3.564 1.292 11.134 1.00 2.91 O ATOM 883 CB SER A 55 -1.453 0.342 9.415 1.00 6.40 C ATOM 884 OG SER A 55 -2.134 -0.236 8.310 1.00 8.16 O ATOM 0 H SER A 55 -0.428 3.339 9.993 1.00 3.47 H new ATOM 0 HA SER A 55 -1.841 2.273 8.551 1.00 4.42 H new ATOM 0 HB2 SER A 55 -0.375 0.257 9.278 1.00 6.40 H new ATOM 0 HB3 SER A 55 -1.702 -0.194 10.331 1.00 6.40 H new ATOM 0 HG SER A 55 -2.157 0.404 7.569 1.00 8.16 H new ATOM 890 N GLY A 56 -4.120 2.676 9.510 1.00 2.55 N ATOM 891 CA GLY A 56 -5.513 2.820 10.024 1.00 2.04 C ATOM 892 C GLY A 56 -6.141 4.087 9.444 1.00 1.78 C ATOM 893 O GLY A 56 -6.821 4.048 8.436 1.00 2.08 O ATOM 0 H GLY A 56 -3.915 3.210 8.666 1.00 2.55 H new ATOM 0 HA2 GLY A 56 -6.106 1.948 9.748 1.00 2.04 H new ATOM 0 HA3 GLY A 56 -5.507 2.870 11.113 1.00 2.04 H new ATOM 897 N ALA A 57 -5.913 5.211 10.075 1.00 1.42 N ATOM 898 CA ALA A 57 -6.490 6.491 9.569 1.00 1.37 C ATOM 899 C ALA A 57 -5.511 7.141 8.586 1.00 1.09 C ATOM 900 O ALA A 57 -5.908 7.872 7.699 1.00 1.11 O ATOM 901 CB ALA A 57 -6.735 7.438 10.745 1.00 1.46 C ATOM 0 H ALA A 57 -5.350 5.296 10.921 1.00 1.42 H new ATOM 0 HA ALA A 57 -7.433 6.289 9.061 1.00 1.37 H new ATOM 0 HB1 ALA A 57 -7.156 8.373 10.377 1.00 1.46 H new ATOM 0 HB2 ALA A 57 -7.432 6.976 11.445 1.00 1.46 H new ATOM 0 HB3 ALA A 57 -5.792 7.640 11.252 1.00 1.46 H new ATOM 907 N GLU A 58 -4.237 6.878 8.740 1.00 0.95 N ATOM 908 CA GLU A 58 -3.227 7.478 7.820 1.00 0.79 C ATOM 909 C GLU A 58 -3.442 6.944 6.402 1.00 0.68 C ATOM 910 O GLU A 58 -3.498 7.697 5.450 1.00 0.69 O ATOM 911 CB GLU A 58 -1.821 7.106 8.298 1.00 0.90 C ATOM 912 CG GLU A 58 -1.383 8.079 9.394 1.00 1.48 C ATOM 913 CD GLU A 58 -1.800 7.532 10.760 1.00 2.61 C ATOM 914 OE1 GLU A 58 -1.500 6.382 11.034 1.00 3.56 O ATOM 915 OE2 GLU A 58 -2.414 8.274 11.510 1.00 3.71 O ATOM 0 H GLU A 58 -3.854 6.272 9.465 1.00 0.95 H new ATOM 0 HA GLU A 58 -3.337 8.562 7.818 1.00 0.79 H new ATOM 0 HB2 GLU A 58 -1.813 6.085 8.679 1.00 0.90 H new ATOM 0 HB3 GLU A 58 -1.120 7.141 7.464 1.00 0.90 H new ATOM 0 HG2 GLU A 58 -0.302 8.218 9.361 1.00 1.48 H new ATOM 0 HG3 GLU A 58 -1.835 9.057 9.229 1.00 1.48 H new ATOM 922 N ALA A 59 -3.562 5.650 6.255 1.00 0.70 N ATOM 923 CA ALA A 59 -3.773 5.059 4.901 1.00 0.71 C ATOM 924 C ALA A 59 -5.170 5.425 4.376 1.00 0.79 C ATOM 925 O ALA A 59 -5.423 5.361 3.187 1.00 0.97 O ATOM 926 CB ALA A 59 -3.644 3.538 4.985 1.00 0.84 C ATOM 0 H ALA A 59 -3.523 4.975 7.018 1.00 0.70 H new ATOM 0 HA ALA A 59 -3.021 5.456 4.218 1.00 0.71 H new ATOM 0 HB1 ALA A 59 -3.798 3.105 3.997 1.00 0.84 H new ATOM 0 HB2 ALA A 59 -2.649 3.277 5.345 1.00 0.84 H new ATOM 0 HB3 ALA A 59 -4.393 3.147 5.673 1.00 0.84 H new ATOM 932 N LYS A 60 -6.076 5.802 5.247 1.00 0.80 N ATOM 933 CA LYS A 60 -7.453 6.164 4.794 1.00 0.97 C ATOM 934 C LYS A 60 -7.492 7.626 4.335 1.00 0.98 C ATOM 935 O LYS A 60 -8.332 8.007 3.542 1.00 1.19 O ATOM 936 CB LYS A 60 -8.436 5.973 5.953 1.00 1.17 C ATOM 937 CG LYS A 60 -9.015 4.557 5.908 1.00 1.86 C ATOM 938 CD LYS A 60 -9.682 4.235 7.249 1.00 2.15 C ATOM 939 CE LYS A 60 -10.933 3.386 7.008 1.00 2.76 C ATOM 940 NZ LYS A 60 -11.875 3.555 8.150 1.00 3.12 N ATOM 0 H LYS A 60 -5.919 5.874 6.252 1.00 0.80 H new ATOM 0 HA LYS A 60 -7.732 5.520 3.960 1.00 0.97 H new ATOM 0 HB2 LYS A 60 -7.929 6.139 6.904 1.00 1.17 H new ATOM 0 HB3 LYS A 60 -9.239 6.707 5.887 1.00 1.17 H new ATOM 0 HG2 LYS A 60 -9.741 4.475 5.099 1.00 1.86 H new ATOM 0 HG3 LYS A 60 -8.224 3.836 5.700 1.00 1.86 H new ATOM 0 HD2 LYS A 60 -8.985 3.700 7.894 1.00 2.15 H new ATOM 0 HD3 LYS A 60 -9.950 5.157 7.765 1.00 2.15 H new ATOM 0 HE2 LYS A 60 -11.415 3.686 6.077 1.00 2.76 H new ATOM 0 HE3 LYS A 60 -10.658 2.337 6.901 1.00 2.76 H new ATOM 0 HZ1 LYS A 60 -12.725 2.979 7.987 1.00 3.12 H new ATOM 0 HZ2 LYS A 60 -11.413 3.249 9.030 1.00 3.12 H new ATOM 0 HZ3 LYS A 60 -12.146 4.556 8.231 1.00 3.12 H new ATOM 954 N LYS A 61 -6.598 8.448 4.829 1.00 0.91 N ATOM 955 CA LYS A 61 -6.594 9.885 4.425 1.00 1.05 C ATOM 956 C LYS A 61 -5.809 10.063 3.121 1.00 0.92 C ATOM 957 O LYS A 61 -6.053 10.987 2.368 1.00 1.04 O ATOM 958 CB LYS A 61 -5.950 10.729 5.529 1.00 1.17 C ATOM 959 CG LYS A 61 -4.551 10.193 5.839 1.00 1.47 C ATOM 960 CD LYS A 61 -3.733 11.277 6.545 1.00 1.55 C ATOM 961 CE LYS A 61 -3.334 12.358 5.537 1.00 2.06 C ATOM 962 NZ LYS A 61 -3.396 13.695 6.190 1.00 2.73 N ATOM 0 H LYS A 61 -5.872 8.184 5.495 1.00 0.91 H new ATOM 0 HA LYS A 61 -7.622 10.212 4.270 1.00 1.05 H new ATOM 0 HB2 LYS A 61 -5.889 11.771 5.215 1.00 1.17 H new ATOM 0 HB3 LYS A 61 -6.567 10.702 6.427 1.00 1.17 H new ATOM 0 HG2 LYS A 61 -4.621 9.307 6.470 1.00 1.47 H new ATOM 0 HG3 LYS A 61 -4.054 9.890 4.918 1.00 1.47 H new ATOM 0 HD2 LYS A 61 -4.316 11.717 7.354 1.00 1.55 H new ATOM 0 HD3 LYS A 61 -2.842 10.839 6.995 1.00 1.55 H new ATOM 0 HE2 LYS A 61 -2.327 12.170 5.166 1.00 2.06 H new ATOM 0 HE3 LYS A 61 -4.002 12.331 4.676 1.00 2.06 H new ATOM 0 HZ1 LYS A 61 -3.125 14.429 5.505 1.00 2.73 H new ATOM 0 HZ2 LYS A 61 -4.365 13.874 6.524 1.00 2.73 H new ATOM 0 HZ3 LYS A 61 -2.742 13.717 6.998 1.00 2.73 H new ATOM 976 N LEU A 62 -4.868 9.191 2.851 1.00 0.78 N ATOM 977 CA LEU A 62 -4.067 9.315 1.597 1.00 0.81 C ATOM 978 C LEU A 62 -4.981 9.048 0.381 1.00 0.98 C ATOM 979 O LEU A 62 -5.636 8.026 0.342 1.00 1.21 O ATOM 980 CB LEU A 62 -2.934 8.285 1.612 1.00 0.83 C ATOM 981 CG LEU A 62 -2.089 8.461 2.876 1.00 0.90 C ATOM 982 CD1 LEU A 62 -1.458 7.117 3.263 1.00 1.09 C ATOM 983 CD2 LEU A 62 -0.983 9.490 2.620 1.00 0.96 C ATOM 0 H LEU A 62 -4.621 8.400 3.446 1.00 0.78 H new ATOM 0 HA LEU A 62 -3.647 10.319 1.530 1.00 0.81 H new ATOM 0 HB2 LEU A 62 -3.347 7.277 1.577 1.00 0.83 H new ATOM 0 HB3 LEU A 62 -2.310 8.405 0.727 1.00 0.83 H new ATOM 0 HG LEU A 62 -2.726 8.811 3.688 1.00 0.90 H new ATOM 0 HD11 LEU A 62 -0.856 7.243 4.163 1.00 1.09 H new ATOM 0 HD12 LEU A 62 -2.245 6.387 3.452 1.00 1.09 H new ATOM 0 HD13 LEU A 62 -0.824 6.765 2.449 1.00 1.09 H new ATOM 0 HD21 LEU A 62 -0.384 9.612 3.522 1.00 0.96 H new ATOM 0 HD22 LEU A 62 -0.346 9.145 1.806 1.00 0.96 H new ATOM 0 HD23 LEU A 62 -1.431 10.446 2.350 1.00 0.96 H new ATOM 995 N PRO A 63 -5.016 9.955 -0.586 1.00 1.11 N ATOM 996 CA PRO A 63 -5.866 9.766 -1.778 1.00 1.39 C ATOM 997 C PRO A 63 -5.403 8.538 -2.568 1.00 1.56 C ATOM 998 O PRO A 63 -4.328 8.527 -3.137 1.00 2.47 O ATOM 999 CB PRO A 63 -5.680 11.045 -2.610 1.00 1.60 C ATOM 1000 CG PRO A 63 -4.650 11.941 -1.875 1.00 1.58 C ATOM 1001 CD PRO A 63 -4.239 11.218 -0.585 1.00 1.23 C ATOM 0 HA PRO A 63 -6.911 9.600 -1.517 1.00 1.39 H new ATOM 0 HB2 PRO A 63 -5.328 10.801 -3.612 1.00 1.60 H new ATOM 0 HB3 PRO A 63 -6.629 11.568 -2.724 1.00 1.60 H new ATOM 0 HG2 PRO A 63 -3.780 12.121 -2.507 1.00 1.58 H new ATOM 0 HG3 PRO A 63 -5.084 12.914 -1.646 1.00 1.58 H new ATOM 0 HD2 PRO A 63 -3.167 11.021 -0.568 1.00 1.23 H new ATOM 0 HD3 PRO A 63 -4.467 11.820 0.294 1.00 1.23 H new ATOM 1009 N GLY A 64 -6.210 7.507 -2.610 1.00 1.65 N ATOM 1010 CA GLY A 64 -5.824 6.279 -3.367 1.00 1.92 C ATOM 1011 C GLY A 64 -6.011 5.044 -2.482 1.00 1.70 C ATOM 1012 O GLY A 64 -6.511 4.026 -2.924 1.00 2.05 O ATOM 0 H GLY A 64 -7.120 7.464 -2.152 1.00 1.65 H new ATOM 0 HA2 GLY A 64 -6.433 6.189 -4.266 1.00 1.92 H new ATOM 0 HA3 GLY A 64 -4.786 6.352 -3.691 1.00 1.92 H new ATOM 1016 N VAL A 65 -5.611 5.125 -1.239 1.00 1.44 N ATOM 1017 CA VAL A 65 -5.760 3.953 -0.317 1.00 1.56 C ATOM 1018 C VAL A 65 -6.936 4.216 0.627 1.00 1.70 C ATOM 1019 O VAL A 65 -7.007 5.247 1.269 1.00 2.27 O ATOM 1020 CB VAL A 65 -4.472 3.709 0.521 1.00 1.64 C ATOM 1021 CG1 VAL A 65 -4.005 2.265 0.329 1.00 1.66 C ATOM 1022 CG2 VAL A 65 -3.332 4.648 0.095 1.00 1.80 C ATOM 0 H VAL A 65 -5.187 5.952 -0.820 1.00 1.44 H new ATOM 0 HA VAL A 65 -5.938 3.063 -0.920 1.00 1.56 H new ATOM 0 HB VAL A 65 -4.715 3.905 1.565 1.00 1.64 H new ATOM 0 HG11 VAL A 65 -3.103 2.093 0.916 1.00 1.66 H new ATOM 0 HG12 VAL A 65 -4.788 1.582 0.659 1.00 1.66 H new ATOM 0 HG13 VAL A 65 -3.791 2.089 -0.725 1.00 1.66 H new ATOM 0 HG21 VAL A 65 -2.449 4.448 0.703 1.00 1.80 H new ATOM 0 HG22 VAL A 65 -3.095 4.479 -0.956 1.00 1.80 H new ATOM 0 HG23 VAL A 65 -3.642 5.684 0.235 1.00 1.80 H new ATOM 1032 N GLY A 66 -7.859 3.292 0.712 1.00 1.67 N ATOM 1033 CA GLY A 66 -9.035 3.481 1.612 1.00 2.03 C ATOM 1034 C GLY A 66 -9.321 2.180 2.363 1.00 1.98 C ATOM 1035 O GLY A 66 -8.519 1.724 3.155 1.00 3.03 O ATOM 0 H GLY A 66 -7.848 2.413 0.195 1.00 1.67 H new ATOM 0 HA2 GLY A 66 -8.838 4.286 2.320 1.00 2.03 H new ATOM 0 HA3 GLY A 66 -9.908 3.776 1.029 1.00 2.03 H new ATOM 1039 N THR A 67 -10.460 1.583 2.121 1.00 1.88 N ATOM 1040 CA THR A 67 -10.809 0.311 2.818 1.00 2.27 C ATOM 1041 C THR A 67 -10.555 -0.870 1.878 1.00 1.67 C ATOM 1042 O THR A 67 -11.267 -1.856 1.901 1.00 2.78 O ATOM 1043 CB THR A 67 -12.286 0.335 3.217 1.00 3.59 C ATOM 1044 OG1 THR A 67 -12.661 1.664 3.553 1.00 4.48 O ATOM 1045 CG2 THR A 67 -12.506 -0.580 4.423 1.00 5.03 C ATOM 0 H THR A 67 -11.165 1.924 1.468 1.00 1.88 H new ATOM 0 HA THR A 67 -10.193 0.206 3.711 1.00 2.27 H new ATOM 0 HB THR A 67 -12.894 -0.016 2.383 1.00 3.59 H new ATOM 0 HG1 THR A 67 -13.607 1.683 3.807 1.00 4.48 H new ATOM 0 HG21 THR A 67 -13.558 -0.562 4.706 1.00 5.03 H new ATOM 0 HG22 THR A 67 -12.217 -1.599 4.164 1.00 5.03 H new ATOM 0 HG23 THR A 67 -11.899 -0.232 5.259 1.00 5.03 H new ATOM 1053 N LYS A 68 -9.543 -0.773 1.053 1.00 1.15 N ATOM 1054 CA LYS A 68 -9.233 -1.884 0.106 1.00 1.27 C ATOM 1055 C LYS A 68 -7.777 -2.318 0.287 1.00 1.00 C ATOM 1056 O LYS A 68 -7.499 -3.411 0.741 1.00 1.20 O ATOM 1057 CB LYS A 68 -9.447 -1.403 -1.332 1.00 2.14 C ATOM 1058 CG LYS A 68 -10.943 -1.394 -1.649 1.00 3.24 C ATOM 1059 CD LYS A 68 -11.206 -0.475 -2.843 1.00 4.93 C ATOM 1060 CE LYS A 68 -11.536 0.933 -2.345 1.00 6.68 C ATOM 1061 NZ LYS A 68 -10.276 1.718 -2.206 1.00 8.11 N ATOM 0 H LYS A 68 -8.917 0.030 0.995 1.00 1.15 H new ATOM 0 HA LYS A 68 -9.891 -2.729 0.309 1.00 1.27 H new ATOM 0 HB2 LYS A 68 -9.032 -0.403 -1.458 1.00 2.14 H new ATOM 0 HB3 LYS A 68 -8.921 -2.057 -2.028 1.00 2.14 H new ATOM 0 HG2 LYS A 68 -11.284 -2.405 -1.872 1.00 3.24 H new ATOM 0 HG3 LYS A 68 -11.507 -1.051 -0.782 1.00 3.24 H new ATOM 0 HD2 LYS A 68 -10.331 -0.446 -3.492 1.00 4.93 H new ATOM 0 HD3 LYS A 68 -12.032 -0.864 -3.439 1.00 4.93 H new ATOM 0 HE2 LYS A 68 -12.211 1.428 -3.043 1.00 6.68 H new ATOM 0 HE3 LYS A 68 -12.052 0.880 -1.386 1.00 6.68 H new ATOM 0 HZ1 LYS A 68 -10.471 2.723 -2.388 1.00 8.11 H new ATOM 0 HZ2 LYS A 68 -9.903 1.607 -1.242 1.00 8.11 H new ATOM 0 HZ3 LYS A 68 -9.574 1.372 -2.891 1.00 8.11 H new ATOM 1075 N ILE A 69 -6.847 -1.465 -0.063 1.00 0.80 N ATOM 1076 CA ILE A 69 -5.403 -1.819 0.087 1.00 0.60 C ATOM 1077 C ILE A 69 -4.927 -1.489 1.507 1.00 0.55 C ATOM 1078 O ILE A 69 -3.891 -1.960 1.938 1.00 0.59 O ATOM 1079 CB ILE A 69 -4.568 -1.023 -0.919 1.00 0.60 C ATOM 1080 CG1 ILE A 69 -5.158 -1.188 -2.324 1.00 0.71 C ATOM 1081 CG2 ILE A 69 -3.128 -1.541 -0.909 1.00 0.83 C ATOM 1082 CD1 ILE A 69 -6.097 -0.016 -2.636 1.00 2.19 C ATOM 0 H ILE A 69 -7.026 -0.537 -0.447 1.00 0.80 H new ATOM 0 HA ILE A 69 -5.282 -2.886 -0.098 1.00 0.60 H new ATOM 0 HB ILE A 69 -4.579 0.031 -0.643 1.00 0.60 H new ATOM 0 HG12 ILE A 69 -4.357 -1.230 -3.062 1.00 0.71 H new ATOM 0 HG13 ILE A 69 -5.703 -2.130 -2.391 1.00 0.71 H new ATOM 0 HG21 ILE A 69 -2.533 -0.975 -1.625 1.00 0.83 H new ATOM 0 HG22 ILE A 69 -2.705 -1.422 0.089 1.00 0.83 H new ATOM 0 HG23 ILE A 69 -3.119 -2.596 -1.183 1.00 0.83 H new ATOM 0 HD11 ILE A 69 -6.513 -0.139 -3.636 1.00 2.19 H new ATOM 0 HD12 ILE A 69 -6.907 0.006 -1.906 1.00 2.19 H new ATOM 0 HD13 ILE A 69 -5.540 0.920 -2.588 1.00 2.19 H new ATOM 1094 N ALA A 70 -5.667 -0.685 2.241 1.00 0.57 N ATOM 1095 CA ALA A 70 -5.249 -0.328 3.634 1.00 0.65 C ATOM 1096 C ALA A 70 -5.018 -1.601 4.457 1.00 0.75 C ATOM 1097 O ALA A 70 -4.238 -1.611 5.390 1.00 0.79 O ATOM 1098 CB ALA A 70 -6.340 0.515 4.294 1.00 0.80 C ATOM 0 H ALA A 70 -6.542 -0.262 1.932 1.00 0.57 H new ATOM 0 HA ALA A 70 -4.321 0.242 3.592 1.00 0.65 H new ATOM 0 HB1 ALA A 70 -6.036 0.775 5.308 1.00 0.80 H new ATOM 0 HB2 ALA A 70 -6.495 1.427 3.717 1.00 0.80 H new ATOM 0 HB3 ALA A 70 -7.269 -0.054 4.329 1.00 0.80 H new ATOM 1104 N GLU A 71 -5.682 -2.676 4.107 1.00 0.88 N ATOM 1105 CA GLU A 71 -5.495 -3.954 4.856 1.00 1.08 C ATOM 1106 C GLU A 71 -4.047 -4.418 4.686 1.00 1.00 C ATOM 1107 O GLU A 71 -3.394 -4.808 5.636 1.00 1.03 O ATOM 1108 CB GLU A 71 -6.444 -5.018 4.301 1.00 1.32 C ATOM 1109 CG GLU A 71 -7.762 -4.986 5.077 1.00 1.47 C ATOM 1110 CD GLU A 71 -7.724 -6.028 6.197 1.00 2.06 C ATOM 1111 OE1 GLU A 71 -6.702 -6.122 6.857 1.00 3.25 O ATOM 1112 OE2 GLU A 71 -8.716 -6.715 6.375 1.00 2.67 O ATOM 0 H GLU A 71 -6.346 -2.722 3.334 1.00 0.88 H new ATOM 0 HA GLU A 71 -5.713 -3.799 5.913 1.00 1.08 H new ATOM 0 HB2 GLU A 71 -6.629 -4.838 3.242 1.00 1.32 H new ATOM 0 HB3 GLU A 71 -5.987 -6.004 4.381 1.00 1.32 H new ATOM 0 HG2 GLU A 71 -7.925 -3.993 5.496 1.00 1.47 H new ATOM 0 HG3 GLU A 71 -8.596 -5.189 4.405 1.00 1.47 H new ATOM 1119 N LYS A 72 -3.544 -4.366 3.479 1.00 0.97 N ATOM 1120 CA LYS A 72 -2.136 -4.790 3.228 1.00 1.00 C ATOM 1121 C LYS A 72 -1.183 -3.805 3.913 1.00 0.89 C ATOM 1122 O LYS A 72 -0.093 -4.164 4.317 1.00 1.07 O ATOM 1123 CB LYS A 72 -1.867 -4.798 1.721 1.00 1.05 C ATOM 1124 CG LYS A 72 -2.634 -5.952 1.072 1.00 1.31 C ATOM 1125 CD LYS A 72 -4.027 -5.473 0.660 1.00 2.24 C ATOM 1126 CE LYS A 72 -4.538 -6.328 -0.501 1.00 3.05 C ATOM 1127 NZ LYS A 72 -4.772 -7.721 -0.027 1.00 3.00 N ATOM 0 H LYS A 72 -4.051 -4.046 2.654 1.00 0.97 H new ATOM 0 HA LYS A 72 -1.977 -5.791 3.629 1.00 1.00 H new ATOM 0 HB2 LYS A 72 -2.175 -3.850 1.281 1.00 1.05 H new ATOM 0 HB3 LYS A 72 -0.799 -4.905 1.532 1.00 1.05 H new ATOM 0 HG2 LYS A 72 -2.092 -6.318 0.200 1.00 1.31 H new ATOM 0 HG3 LYS A 72 -2.716 -6.785 1.770 1.00 1.31 H new ATOM 0 HD2 LYS A 72 -4.712 -5.542 1.505 1.00 2.24 H new ATOM 0 HD3 LYS A 72 -3.990 -4.424 0.365 1.00 2.24 H new ATOM 0 HE2 LYS A 72 -5.462 -5.907 -0.897 1.00 3.05 H new ATOM 0 HE3 LYS A 72 -3.813 -6.326 -1.315 1.00 3.05 H new ATOM 0 HZ1 LYS A 72 -5.214 -8.277 -0.787 1.00 3.00 H new ATOM 0 HZ2 LYS A 72 -3.864 -8.155 0.236 1.00 3.00 H new ATOM 0 HZ3 LYS A 72 -5.401 -7.705 0.801 1.00 3.00 H new ATOM 1141 N ILE A 73 -1.592 -2.565 4.053 1.00 0.68 N ATOM 1142 CA ILE A 73 -0.719 -1.550 4.717 1.00 0.62 C ATOM 1143 C ILE A 73 -0.451 -1.988 6.162 1.00 0.70 C ATOM 1144 O ILE A 73 0.675 -1.973 6.628 1.00 0.88 O ATOM 1145 CB ILE A 73 -1.425 -0.186 4.707 1.00 0.61 C ATOM 1146 CG1 ILE A 73 -1.769 0.213 3.262 1.00 0.84 C ATOM 1147 CG2 ILE A 73 -0.513 0.878 5.325 1.00 0.71 C ATOM 1148 CD1 ILE A 73 -0.494 0.299 2.410 1.00 0.82 C ATOM 0 H ILE A 73 -2.495 -2.214 3.734 1.00 0.68 H new ATOM 0 HA ILE A 73 0.227 -1.466 4.182 1.00 0.62 H new ATOM 0 HB ILE A 73 -2.342 -0.259 5.291 1.00 0.61 H new ATOM 0 HG12 ILE A 73 -2.454 -0.517 2.830 1.00 0.84 H new ATOM 0 HG13 ILE A 73 -2.283 1.174 3.256 1.00 0.84 H new ATOM 0 HG21 ILE A 73 -1.020 1.843 5.314 1.00 0.71 H new ATOM 0 HG22 ILE A 73 -0.278 0.603 6.353 1.00 0.71 H new ATOM 0 HG23 ILE A 73 0.409 0.947 4.748 1.00 0.71 H new ATOM 0 HD11 ILE A 73 -0.756 0.582 1.391 1.00 0.82 H new ATOM 0 HD12 ILE A 73 0.177 1.047 2.833 1.00 0.82 H new ATOM 0 HD13 ILE A 73 0.003 -0.671 2.400 1.00 0.82 H new ATOM 1160 N ASP A 74 -1.479 -2.390 6.865 1.00 0.74 N ATOM 1161 CA ASP A 74 -1.298 -2.842 8.274 1.00 0.96 C ATOM 1162 C ASP A 74 -0.524 -4.161 8.280 1.00 1.16 C ATOM 1163 O ASP A 74 0.208 -4.456 9.206 1.00 1.40 O ATOM 1164 CB ASP A 74 -2.666 -3.050 8.925 1.00 1.11 C ATOM 1165 CG ASP A 74 -2.483 -3.346 10.414 1.00 2.29 C ATOM 1166 OD1 ASP A 74 -2.189 -4.485 10.739 1.00 3.76 O ATOM 1167 OD2 ASP A 74 -2.640 -2.430 11.204 1.00 2.53 O ATOM 0 H ASP A 74 -2.439 -2.424 6.521 1.00 0.74 H new ATOM 0 HA ASP A 74 -0.745 -2.088 8.833 1.00 0.96 H new ATOM 0 HB2 ASP A 74 -3.282 -2.161 8.793 1.00 1.11 H new ATOM 0 HB3 ASP A 74 -3.189 -3.875 8.441 1.00 1.11 H new ATOM 1172 N GLU A 75 -0.677 -4.956 7.249 1.00 1.12 N ATOM 1173 CA GLU A 75 0.051 -6.258 7.182 1.00 1.39 C ATOM 1174 C GLU A 75 1.557 -5.992 7.173 1.00 1.56 C ATOM 1175 O GLU A 75 2.330 -6.735 7.748 1.00 1.86 O ATOM 1176 CB GLU A 75 -0.346 -7.001 5.904 1.00 1.37 C ATOM 1177 CG GLU A 75 -1.661 -7.746 6.134 1.00 1.46 C ATOM 1178 CD GLU A 75 -1.364 -9.165 6.622 1.00 1.76 C ATOM 1179 OE1 GLU A 75 -1.111 -9.324 7.805 1.00 2.79 O ATOM 1180 OE2 GLU A 75 -1.394 -10.070 5.803 1.00 2.55 O ATOM 0 H GLU A 75 -1.277 -4.757 6.449 1.00 1.12 H new ATOM 0 HA GLU A 75 -0.208 -6.868 8.048 1.00 1.39 H new ATOM 0 HB2 GLU A 75 -0.455 -6.296 5.080 1.00 1.37 H new ATOM 0 HB3 GLU A 75 0.438 -7.704 5.621 1.00 1.37 H new ATOM 0 HG2 GLU A 75 -2.268 -7.217 6.869 1.00 1.46 H new ATOM 0 HG3 GLU A 75 -2.238 -7.781 5.210 1.00 1.46 H new ATOM 1187 N PHE A 76 1.975 -4.929 6.531 1.00 1.42 N ATOM 1188 CA PHE A 76 3.429 -4.598 6.488 1.00 1.66 C ATOM 1189 C PHE A 76 3.908 -4.283 7.895 1.00 1.68 C ATOM 1190 O PHE A 76 4.918 -4.788 8.349 1.00 1.96 O ATOM 1191 CB PHE A 76 3.667 -3.374 5.587 1.00 1.65 C ATOM 1192 CG PHE A 76 2.920 -3.501 4.268 1.00 1.56 C ATOM 1193 CD1 PHE A 76 2.684 -4.758 3.681 1.00 1.91 C ATOM 1194 CD2 PHE A 76 2.469 -2.342 3.624 1.00 2.71 C ATOM 1195 CE1 PHE A 76 2.001 -4.846 2.463 1.00 2.19 C ATOM 1196 CE2 PHE A 76 1.787 -2.433 2.406 1.00 2.86 C ATOM 1197 CZ PHE A 76 1.552 -3.685 1.825 1.00 2.10 C ATOM 0 H PHE A 76 1.369 -4.276 6.034 1.00 1.42 H new ATOM 0 HA PHE A 76 3.979 -5.449 6.086 1.00 1.66 H new ATOM 0 HB2 PHE A 76 3.343 -2.471 6.105 1.00 1.65 H new ATOM 0 HB3 PHE A 76 4.734 -3.265 5.393 1.00 1.65 H new ATOM 0 HD1 PHE A 76 3.030 -5.656 4.171 1.00 1.91 H new ATOM 0 HD2 PHE A 76 2.648 -1.375 4.069 1.00 2.71 H new ATOM 0 HE1 PHE A 76 1.820 -5.812 2.015 1.00 2.19 H new ATOM 0 HE2 PHE A 76 1.441 -1.536 1.913 1.00 2.86 H new ATOM 0 HZ PHE A 76 1.025 -3.754 0.885 1.00 2.10 H new ATOM 1207 N LEU A 77 3.199 -3.433 8.574 1.00 1.48 N ATOM 1208 CA LEU A 77 3.603 -3.046 9.952 1.00 1.68 C ATOM 1209 C LEU A 77 2.923 -3.952 10.989 1.00 1.91 C ATOM 1210 O LEU A 77 2.935 -3.662 12.171 1.00 2.22 O ATOM 1211 CB LEU A 77 3.214 -1.583 10.180 1.00 1.59 C ATOM 1212 CG LEU A 77 3.747 -0.728 9.016 1.00 1.34 C ATOM 1213 CD1 LEU A 77 2.714 0.325 8.633 1.00 1.77 C ATOM 1214 CD2 LEU A 77 5.049 -0.051 9.434 1.00 2.23 C ATOM 0 H LEU A 77 2.349 -2.985 8.232 1.00 1.48 H new ATOM 0 HA LEU A 77 4.681 -3.163 10.066 1.00 1.68 H new ATOM 0 HB2 LEU A 77 2.130 -1.489 10.249 1.00 1.59 H new ATOM 0 HB3 LEU A 77 3.625 -1.228 11.125 1.00 1.59 H new ATOM 0 HG LEU A 77 3.936 -1.369 8.155 1.00 1.34 H new ATOM 0 HD11 LEU A 77 3.097 0.927 7.809 1.00 1.77 H new ATOM 0 HD12 LEU A 77 1.791 -0.166 8.326 1.00 1.77 H new ATOM 0 HD13 LEU A 77 2.515 0.968 9.490 1.00 1.77 H new ATOM 0 HD21 LEU A 77 5.426 0.554 8.609 1.00 2.23 H new ATOM 0 HD22 LEU A 77 4.866 0.587 10.298 1.00 2.23 H new ATOM 0 HD23 LEU A 77 5.787 -0.810 9.693 1.00 2.23 H new ATOM 1226 N ALA A 78 2.337 -5.048 10.563 1.00 1.92 N ATOM 1227 CA ALA A 78 1.669 -5.969 11.528 1.00 2.20 C ATOM 1228 C ALA A 78 2.678 -7.015 12.003 1.00 2.77 C ATOM 1229 O ALA A 78 3.102 -7.008 13.143 1.00 3.33 O ATOM 1230 CB ALA A 78 0.494 -6.666 10.838 1.00 2.06 C ATOM 0 H ALA A 78 2.295 -5.341 9.587 1.00 1.92 H new ATOM 0 HA ALA A 78 1.300 -5.402 12.383 1.00 2.20 H new ATOM 0 HB1 ALA A 78 0.006 -7.339 11.543 1.00 2.06 H new ATOM 0 HB2 ALA A 78 -0.221 -5.919 10.494 1.00 2.06 H new ATOM 0 HB3 ALA A 78 0.860 -7.237 9.985 1.00 2.06 H new