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 Single : A 16 THR OG1 : rot -150:sc= -1.89! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.136 X(o=-0.14,f=0) USER MOD Single : A 34 HIS : no HE2:sc= -2.76 K(o=-2.8,f=-5.9!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.151 K(o=-0.15,f=-2.6!) USER MOD Single : A 39 TYR OH : rot 30:sc= -1.08 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 83:sc= 1.13 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 162:sc= 1.31 USER MOD Single : A 51 HIS : no HD1:sc= -3.85 K(o=-3.9,f=-2.2) 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 180:sc= 0 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= 0.0497 USER MOD Single : A 68 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0617) USER MOD Single : A 72 LYS NZ :NH3+ 159:sc= -0.71 (180deg=-1.35) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 8.900 0.569 9.185 1.00 1.71 N ATOM 203 CA GLY A 13 8.522 0.940 7.791 1.00 1.56 C ATOM 204 C GLY A 13 8.280 -0.323 6.968 1.00 1.45 C ATOM 205 O GLY A 13 8.156 -1.410 7.502 1.00 2.15 O ATOM 0 HA2 GLY A 13 7.624 1.557 7.800 1.00 1.56 H new ATOM 0 HA3 GLY A 13 9.313 1.536 7.336 1.00 1.56 H new ATOM 209 N GLY A 14 8.211 -0.185 5.670 1.00 1.31 N ATOM 210 CA GLY A 14 7.974 -1.369 4.797 1.00 1.20 C ATOM 211 C GLY A 14 6.600 -1.245 4.139 1.00 1.03 C ATOM 212 O GLY A 14 5.901 -2.224 3.957 1.00 1.17 O ATOM 0 H GLY A 14 8.309 0.702 5.176 1.00 1.31 H new ATOM 0 HA2 GLY A 14 8.750 -1.434 4.035 1.00 1.20 H new ATOM 0 HA3 GLY A 14 8.027 -2.285 5.385 1.00 1.20 H new ATOM 216 N ILE A 15 6.212 -0.048 3.776 1.00 0.85 N ATOM 217 CA ILE A 15 4.884 0.143 3.125 1.00 0.72 C ATOM 218 C ILE A 15 5.010 0.040 1.610 1.00 0.55 C ATOM 219 O ILE A 15 4.380 -0.784 0.979 1.00 0.63 O ATOM 220 CB ILE A 15 4.322 1.523 3.419 1.00 0.64 C ATOM 221 CG1 ILE A 15 4.492 1.899 4.894 1.00 0.94 C ATOM 222 CG2 ILE A 15 2.838 1.501 3.076 1.00 0.61 C ATOM 223 CD1 ILE A 15 3.789 3.239 5.141 1.00 1.18 C ATOM 0 H ILE A 15 6.759 0.804 3.903 1.00 0.85 H new ATOM 0 HA ILE A 15 4.228 -0.632 3.521 1.00 0.72 H new ATOM 0 HB ILE A 15 4.860 2.262 2.825 1.00 0.64 H new ATOM 0 HG12 ILE A 15 4.067 1.125 5.533 1.00 0.94 H new ATOM 0 HG13 ILE A 15 5.550 1.975 5.146 1.00 0.94 H new ATOM 0 HG21 ILE A 15 2.404 2.480 3.277 1.00 0.61 H new ATOM 0 HG22 ILE A 15 2.712 1.257 2.021 1.00 0.61 H new ATOM 0 HG23 ILE A 15 2.335 0.749 3.685 1.00 0.61 H new ATOM 0 HD11 ILE A 15 3.901 3.521 6.188 1.00 1.18 H new ATOM 0 HD12 ILE A 15 4.236 4.006 4.509 1.00 1.18 H new ATOM 0 HD13 ILE A 15 2.730 3.144 4.902 1.00 1.18 H new ATOM 235 N THR A 16 5.775 0.923 1.022 1.00 0.46 N ATOM 236 CA THR A 16 5.903 0.943 -0.462 1.00 0.41 C ATOM 237 C THR A 16 6.640 -0.296 -0.990 1.00 0.45 C ATOM 238 O THR A 16 6.485 -0.654 -2.141 1.00 0.46 O ATOM 239 CB THR A 16 6.651 2.205 -0.910 1.00 0.50 C ATOM 240 OG1 THR A 16 6.997 2.087 -2.284 1.00 0.59 O ATOM 241 CG2 THR A 16 7.921 2.384 -0.080 1.00 0.63 C ATOM 0 H THR A 16 6.319 1.634 1.511 1.00 0.46 H new ATOM 0 HA THR A 16 4.894 0.940 -0.874 1.00 0.41 H new ATOM 0 HB THR A 16 6.006 3.072 -0.766 1.00 0.50 H new ATOM 0 HG1 THR A 16 7.822 2.587 -2.458 1.00 0.59 H new ATOM 0 HG21 THR A 16 8.445 3.283 -0.406 1.00 0.63 H new ATOM 0 HG22 THR A 16 7.657 2.480 0.973 1.00 0.63 H new ATOM 0 HG23 THR A 16 8.569 1.518 -0.214 1.00 0.63 H new ATOM 249 N ASP A 17 7.449 -0.941 -0.185 1.00 0.54 N ATOM 250 CA ASP A 17 8.188 -2.141 -0.691 1.00 0.61 C ATOM 251 C ASP A 17 7.246 -3.353 -0.738 1.00 0.59 C ATOM 252 O ASP A 17 7.373 -4.213 -1.590 1.00 0.81 O ATOM 253 CB ASP A 17 9.409 -2.435 0.201 1.00 0.82 C ATOM 254 CG ASP A 17 8.970 -2.888 1.598 1.00 2.43 C ATOM 255 OD1 ASP A 17 8.008 -2.340 2.101 1.00 3.91 O ATOM 256 OD2 ASP A 17 9.607 -3.777 2.137 1.00 3.51 O ATOM 0 H ASP A 17 7.629 -0.693 0.788 1.00 0.54 H new ATOM 0 HA ASP A 17 8.546 -1.938 -1.700 1.00 0.61 H new ATOM 0 HB2 ASP A 17 10.023 -3.208 -0.260 1.00 0.82 H new ATOM 0 HB3 ASP A 17 10.029 -1.542 0.282 1.00 0.82 H new ATOM 261 N MET A 18 6.300 -3.419 0.164 1.00 0.62 N ATOM 262 CA MET A 18 5.345 -4.567 0.172 1.00 0.63 C ATOM 263 C MET A 18 4.138 -4.248 -0.719 1.00 0.55 C ATOM 264 O MET A 18 3.452 -5.140 -1.188 1.00 0.57 O ATOM 265 CB MET A 18 4.871 -4.827 1.604 1.00 0.76 C ATOM 266 CG MET A 18 6.085 -5.106 2.498 1.00 1.85 C ATOM 267 SD MET A 18 5.646 -6.321 3.766 1.00 2.11 S ATOM 268 CE MET A 18 7.148 -7.323 3.645 1.00 2.60 C ATOM 0 H MET A 18 6.148 -2.726 0.897 1.00 0.62 H new ATOM 0 HA MET A 18 5.848 -5.455 -0.212 1.00 0.63 H new ATOM 0 HB2 MET A 18 4.320 -3.965 1.979 1.00 0.76 H new ATOM 0 HB3 MET A 18 4.187 -5.676 1.624 1.00 0.76 H new ATOM 0 HG2 MET A 18 6.914 -5.478 1.896 1.00 1.85 H new ATOM 0 HG3 MET A 18 6.422 -4.182 2.968 1.00 1.85 H new ATOM 0 HE1 MET A 18 7.093 -8.149 4.355 1.00 2.60 H new ATOM 0 HE2 MET A 18 7.241 -7.719 2.634 1.00 2.60 H new ATOM 0 HE3 MET A 18 8.017 -6.706 3.874 1.00 2.60 H new ATOM 278 N LEU A 19 3.889 -2.985 -0.982 1.00 0.51 N ATOM 279 CA LEU A 19 2.748 -2.617 -1.862 1.00 0.48 C ATOM 280 C LEU A 19 3.197 -2.887 -3.292 1.00 0.44 C ATOM 281 O LEU A 19 2.493 -3.474 -4.096 1.00 0.49 O ATOM 282 CB LEU A 19 2.415 -1.127 -1.685 1.00 0.49 C ATOM 283 CG LEU A 19 0.995 -0.972 -1.130 1.00 0.59 C ATOM 284 CD1 LEU A 19 0.709 0.506 -0.870 1.00 1.82 C ATOM 285 CD2 LEU A 19 -0.016 -1.510 -2.144 1.00 1.52 C ATOM 0 H LEU A 19 4.430 -2.199 -0.622 1.00 0.51 H new ATOM 0 HA LEU A 19 1.855 -3.192 -1.617 1.00 0.48 H new ATOM 0 HB2 LEU A 19 3.132 -0.663 -1.008 1.00 0.49 H new ATOM 0 HB3 LEU A 19 2.499 -0.611 -2.641 1.00 0.49 H new ATOM 0 HG LEU A 19 0.910 -1.532 -0.199 1.00 0.59 H new ATOM 0 HD11 LEU A 19 -0.301 0.617 -0.475 1.00 1.82 H new ATOM 0 HD12 LEU A 19 1.426 0.894 -0.146 1.00 1.82 H new ATOM 0 HD13 LEU A 19 0.797 1.063 -1.803 1.00 1.82 H new ATOM 0 HD21 LEU A 19 -1.025 -1.398 -1.746 1.00 1.52 H new ATOM 0 HD22 LEU A 19 0.071 -0.951 -3.076 1.00 1.52 H new ATOM 0 HD23 LEU A 19 0.185 -2.564 -2.333 1.00 1.52 H new ATOM 297 N VAL A 20 4.398 -2.478 -3.589 1.00 0.44 N ATOM 298 CA VAL A 20 4.973 -2.708 -4.933 1.00 0.47 C ATOM 299 C VAL A 20 5.191 -4.214 -5.117 1.00 0.52 C ATOM 300 O VAL A 20 5.168 -4.715 -6.223 1.00 0.60 O ATOM 301 CB VAL A 20 6.307 -1.962 -5.030 1.00 0.50 C ATOM 302 CG1 VAL A 20 6.939 -2.199 -6.398 1.00 0.61 C ATOM 303 CG2 VAL A 20 6.062 -0.463 -4.842 1.00 0.51 C ATOM 0 H VAL A 20 5.013 -1.985 -2.941 1.00 0.44 H new ATOM 0 HA VAL A 20 4.302 -2.343 -5.711 1.00 0.47 H new ATOM 0 HB VAL A 20 6.980 -2.329 -4.255 1.00 0.50 H new ATOM 0 HG11 VAL A 20 7.887 -1.665 -6.458 1.00 0.61 H new ATOM 0 HG12 VAL A 20 7.114 -3.266 -6.538 1.00 0.61 H new ATOM 0 HG13 VAL A 20 6.268 -1.836 -7.177 1.00 0.61 H new ATOM 0 HG21 VAL A 20 7.009 0.072 -4.910 1.00 0.51 H new ATOM 0 HG22 VAL A 20 5.386 -0.105 -5.618 1.00 0.51 H new ATOM 0 HG23 VAL A 20 5.616 -0.287 -3.863 1.00 0.51 H new ATOM 313 N GLU A 21 5.394 -4.939 -4.038 1.00 0.57 N ATOM 314 CA GLU A 21 5.601 -6.412 -4.147 1.00 0.67 C ATOM 315 C GLU A 21 4.339 -7.052 -4.732 1.00 0.63 C ATOM 316 O GLU A 21 4.410 -7.927 -5.581 1.00 0.72 O ATOM 317 CB GLU A 21 5.876 -6.995 -2.758 1.00 0.79 C ATOM 318 CG GLU A 21 7.386 -7.116 -2.543 1.00 1.71 C ATOM 319 CD GLU A 21 7.662 -7.660 -1.140 1.00 2.65 C ATOM 320 OE1 GLU A 21 7.238 -8.769 -0.862 1.00 2.94 O ATOM 321 OE2 GLU A 21 8.293 -6.957 -0.368 1.00 3.98 O ATOM 0 H GLU A 21 5.424 -4.568 -3.088 1.00 0.57 H new ATOM 0 HA GLU A 21 6.452 -6.617 -4.797 1.00 0.67 H new ATOM 0 HB2 GLU A 21 5.439 -6.356 -1.991 1.00 0.79 H new ATOM 0 HB3 GLU A 21 5.405 -7.974 -2.663 1.00 0.79 H new ATOM 0 HG2 GLU A 21 7.818 -7.779 -3.293 1.00 1.71 H new ATOM 0 HG3 GLU A 21 7.860 -6.142 -2.666 1.00 1.71 H new ATOM 328 N LEU A 22 3.179 -6.616 -4.294 1.00 0.62 N ATOM 329 CA LEU A 22 1.917 -7.194 -4.843 1.00 0.67 C ATOM 330 C LEU A 22 1.844 -6.881 -6.336 1.00 0.62 C ATOM 331 O LEU A 22 1.383 -7.679 -7.123 1.00 0.68 O ATOM 332 CB LEU A 22 0.696 -6.604 -4.136 1.00 0.89 C ATOM 333 CG LEU A 22 -0.489 -7.557 -4.322 1.00 0.88 C ATOM 334 CD1 LEU A 22 -1.585 -7.221 -3.318 1.00 1.64 C ATOM 335 CD2 LEU A 22 -1.048 -7.416 -5.738 1.00 1.76 C ATOM 0 H LEU A 22 3.056 -5.892 -3.587 1.00 0.62 H new ATOM 0 HA LEU A 22 1.918 -8.272 -4.680 1.00 0.67 H new ATOM 0 HB2 LEU A 22 0.905 -6.464 -3.075 1.00 0.89 H new ATOM 0 HB3 LEU A 22 0.459 -5.623 -4.547 1.00 0.89 H new ATOM 0 HG LEU A 22 -0.148 -8.580 -4.162 1.00 0.88 H new ATOM 0 HD11 LEU A 22 -2.425 -7.902 -3.455 1.00 1.64 H new ATOM 0 HD12 LEU A 22 -1.195 -7.325 -2.305 1.00 1.64 H new ATOM 0 HD13 LEU A 22 -1.920 -6.196 -3.474 1.00 1.64 H new ATOM 0 HD21 LEU A 22 -1.891 -8.096 -5.866 1.00 1.76 H new ATOM 0 HD22 LEU A 22 -1.382 -6.391 -5.897 1.00 1.76 H new ATOM 0 HD23 LEU A 22 -0.271 -7.661 -6.462 1.00 1.76 H new ATOM 347 N ALA A 23 2.321 -5.730 -6.735 1.00 0.62 N ATOM 348 CA ALA A 23 2.308 -5.382 -8.187 1.00 0.74 C ATOM 349 C ALA A 23 3.343 -6.253 -8.914 1.00 0.78 C ATOM 350 O ALA A 23 3.224 -6.516 -10.096 1.00 0.90 O ATOM 351 CB ALA A 23 2.654 -3.902 -8.366 1.00 0.91 C ATOM 0 H ALA A 23 2.717 -5.019 -6.121 1.00 0.62 H new ATOM 0 HA ALA A 23 1.317 -5.564 -8.604 1.00 0.74 H new ATOM 0 HB1 ALA A 23 2.644 -3.652 -9.427 1.00 0.91 H new ATOM 0 HB2 ALA A 23 1.920 -3.291 -7.842 1.00 0.91 H new ATOM 0 HB3 ALA A 23 3.646 -3.708 -7.957 1.00 0.91 H new ATOM 357 N ASN A 24 4.347 -6.715 -8.206 1.00 0.77 N ATOM 358 CA ASN A 24 5.386 -7.582 -8.833 1.00 0.94 C ATOM 359 C ASN A 24 4.887 -9.037 -8.909 1.00 1.03 C ATOM 360 O ASN A 24 5.539 -9.873 -9.503 1.00 1.24 O ATOM 361 CB ASN A 24 6.664 -7.530 -7.992 1.00 0.98 C ATOM 362 CG ASN A 24 7.860 -7.940 -8.854 1.00 1.68 C ATOM 363 OD1 ASN A 24 8.142 -7.316 -9.859 1.00 2.04 O ATOM 364 ND2 ASN A 24 8.580 -8.969 -8.502 1.00 2.69 N ATOM 0 H ASN A 24 4.489 -6.525 -7.214 1.00 0.77 H new ATOM 0 HA ASN A 24 5.590 -7.221 -9.841 1.00 0.94 H new ATOM 0 HB2 ASN A 24 6.813 -6.524 -7.600 1.00 0.98 H new ATOM 0 HB3 ASN A 24 6.575 -8.197 -7.134 1.00 0.98 H new ATOM 0 HD21 ASN A 24 9.379 -9.250 -9.070 1.00 2.69 H new ATOM 0 HD22 ASN A 24 8.344 -9.492 -7.659 1.00 2.69 H new ATOM 371 N PHE A 25 3.741 -9.339 -8.309 1.00 0.95 N ATOM 372 CA PHE A 25 3.163 -10.738 -8.329 1.00 1.12 C ATOM 373 C PHE A 25 3.448 -11.470 -9.649 1.00 1.42 C ATOM 374 O PHE A 25 3.759 -12.643 -9.646 1.00 1.77 O ATOM 375 CB PHE A 25 1.641 -10.653 -8.119 1.00 0.97 C ATOM 376 CG PHE A 25 1.264 -11.281 -6.804 1.00 1.05 C ATOM 377 CD1 PHE A 25 1.320 -12.670 -6.668 1.00 2.13 C ATOM 378 CD2 PHE A 25 0.849 -10.488 -5.734 1.00 1.85 C ATOM 379 CE1 PHE A 25 0.965 -13.269 -5.461 1.00 2.27 C ATOM 380 CE2 PHE A 25 0.489 -11.085 -4.523 1.00 1.95 C ATOM 381 CZ PHE A 25 0.548 -12.477 -4.384 1.00 1.44 C ATOM 0 H PHE A 25 3.175 -8.661 -7.799 1.00 0.95 H new ATOM 0 HA PHE A 25 3.639 -11.305 -7.529 1.00 1.12 H new ATOM 0 HB2 PHE A 25 1.321 -9.611 -8.138 1.00 0.97 H new ATOM 0 HB3 PHE A 25 1.125 -11.160 -8.934 1.00 0.97 H new ATOM 0 HD1 PHE A 25 1.639 -13.281 -7.500 1.00 2.13 H new ATOM 0 HD2 PHE A 25 0.806 -9.414 -5.841 1.00 1.85 H new ATOM 0 HE1 PHE A 25 1.011 -14.343 -5.356 1.00 2.27 H new ATOM 0 HE2 PHE A 25 0.165 -10.473 -3.694 1.00 1.95 H new ATOM 0 HZ PHE A 25 0.272 -12.939 -3.448 1.00 1.44 H new ATOM 391 N GLU A 26 3.358 -10.777 -10.762 1.00 1.41 N ATOM 392 CA GLU A 26 3.629 -11.398 -12.109 1.00 1.76 C ATOM 393 C GLU A 26 2.416 -12.214 -12.578 1.00 1.44 C ATOM 394 O GLU A 26 1.722 -11.814 -13.496 1.00 1.95 O ATOM 395 CB GLU A 26 4.875 -12.300 -12.068 1.00 2.57 C ATOM 396 CG GLU A 26 5.563 -12.282 -13.434 1.00 3.22 C ATOM 397 CD GLU A 26 6.485 -11.064 -13.526 1.00 2.84 C ATOM 398 OE1 GLU A 26 7.567 -11.123 -12.969 1.00 3.78 O ATOM 399 OE2 GLU A 26 6.092 -10.096 -14.155 1.00 2.79 O ATOM 0 H GLU A 26 3.104 -9.790 -10.798 1.00 1.41 H new ATOM 0 HA GLU A 26 3.813 -10.588 -12.814 1.00 1.76 H new ATOM 0 HB2 GLU A 26 5.563 -11.952 -11.298 1.00 2.57 H new ATOM 0 HB3 GLU A 26 4.591 -13.319 -11.805 1.00 2.57 H new ATOM 0 HG2 GLU A 26 6.137 -13.198 -13.576 1.00 3.22 H new ATOM 0 HG3 GLU A 26 4.817 -12.247 -14.228 1.00 3.22 H new ATOM 406 N LYS A 27 2.147 -13.348 -11.968 1.00 1.87 N ATOM 407 CA LYS A 27 0.974 -14.168 -12.399 1.00 1.57 C ATOM 408 C LYS A 27 -0.302 -13.372 -12.121 1.00 1.22 C ATOM 409 O LYS A 27 -0.858 -12.750 -13.007 1.00 1.44 O ATOM 410 CB LYS A 27 0.954 -15.489 -11.623 1.00 2.08 C ATOM 411 CG LYS A 27 1.904 -16.486 -12.291 1.00 2.32 C ATOM 412 CD LYS A 27 2.389 -17.502 -11.255 1.00 3.13 C ATOM 413 CE LYS A 27 3.628 -16.955 -10.544 1.00 3.93 C ATOM 414 NZ LYS A 27 4.428 -18.088 -9.998 1.00 4.99 N ATOM 0 H LYS A 27 2.688 -13.736 -11.195 1.00 1.87 H new ATOM 0 HA LYS A 27 1.042 -14.393 -13.463 1.00 1.57 H new ATOM 0 HB2 LYS A 27 1.255 -15.321 -10.589 1.00 2.08 H new ATOM 0 HB3 LYS A 27 -0.058 -15.894 -11.599 1.00 2.08 H new ATOM 0 HG2 LYS A 27 1.395 -16.998 -13.108 1.00 2.32 H new ATOM 0 HG3 LYS A 27 2.754 -15.960 -12.725 1.00 2.32 H new ATOM 0 HD2 LYS A 27 1.600 -17.703 -10.530 1.00 3.13 H new ATOM 0 HD3 LYS A 27 2.624 -18.449 -11.741 1.00 3.13 H new ATOM 0 HE2 LYS A 27 4.231 -16.371 -11.239 1.00 3.93 H new ATOM 0 HE3 LYS A 27 3.331 -16.284 -9.738 1.00 3.93 H new ATOM 0 HZ1 LYS A 27 5.271 -17.717 -9.514 1.00 4.99 H new ATOM 0 HZ2 LYS A 27 3.850 -18.627 -9.322 1.00 4.99 H new ATOM 0 HZ3 LYS A 27 4.722 -18.712 -10.776 1.00 4.99 H new ATOM 428 N ASN A 28 -0.748 -13.361 -10.892 1.00 1.27 N ATOM 429 CA ASN A 28 -1.963 -12.577 -10.544 1.00 1.55 C ATOM 430 C ASN A 28 -1.565 -11.104 -10.525 1.00 1.73 C ATOM 431 O ASN A 28 -0.395 -10.785 -10.457 1.00 3.62 O ATOM 432 CB ASN A 28 -2.458 -13.001 -9.153 1.00 1.84 C ATOM 433 CG ASN A 28 -3.808 -13.714 -9.278 1.00 2.53 C ATOM 434 OD1 ASN A 28 -3.959 -14.836 -8.839 1.00 2.91 O ATOM 435 ND2 ASN A 28 -4.802 -13.102 -9.863 1.00 3.74 N ATOM 0 H ASN A 28 -0.320 -13.864 -10.114 1.00 1.27 H new ATOM 0 HA ASN A 28 -2.761 -12.748 -11.266 1.00 1.55 H new ATOM 0 HB2 ASN A 28 -1.729 -13.662 -8.683 1.00 1.84 H new ATOM 0 HB3 ASN A 28 -2.556 -12.127 -8.510 1.00 1.84 H new ATOM 0 HD21 ASN A 28 -5.706 -13.566 -9.951 1.00 3.74 H new ATOM 0 HD22 ASN A 28 -4.675 -12.159 -10.232 1.00 3.74 H new ATOM 442 N VAL A 29 -2.511 -10.195 -10.582 1.00 1.53 N ATOM 443 CA VAL A 29 -2.149 -8.740 -10.556 1.00 1.43 C ATOM 444 C VAL A 29 -1.174 -8.434 -11.703 1.00 1.78 C ATOM 445 O VAL A 29 -0.278 -7.622 -11.570 1.00 2.80 O ATOM 446 CB VAL A 29 -1.456 -8.429 -9.231 1.00 1.03 C ATOM 447 CG1 VAL A 29 -1.242 -6.922 -9.102 1.00 1.58 C ATOM 448 CG2 VAL A 29 -2.312 -8.933 -8.055 1.00 1.09 C ATOM 0 H VAL A 29 -3.509 -10.395 -10.645 1.00 1.53 H new ATOM 0 HA VAL A 29 -3.050 -8.136 -10.666 1.00 1.43 H new ATOM 0 HB VAL A 29 -0.491 -8.935 -9.210 1.00 1.03 H new ATOM 0 HG11 VAL A 29 -0.747 -6.704 -8.155 1.00 1.58 H new ATOM 0 HG12 VAL A 29 -0.620 -6.571 -9.925 1.00 1.58 H new ATOM 0 HG13 VAL A 29 -2.206 -6.414 -9.133 1.00 1.58 H new ATOM 0 HG21 VAL A 29 -1.809 -8.706 -7.115 1.00 1.09 H new ATOM 0 HG22 VAL A 29 -3.284 -8.440 -8.075 1.00 1.09 H new ATOM 0 HG23 VAL A 29 -2.451 -10.011 -8.141 1.00 1.09 H new ATOM 496 N ILE A 33 -5.147 -4.777 -14.203 1.00 2.52 N ATOM 497 CA ILE A 33 -6.080 -5.674 -13.471 1.00 1.35 C ATOM 498 C ILE A 33 -7.063 -4.819 -12.668 1.00 1.58 C ATOM 499 O ILE A 33 -6.845 -3.639 -12.467 1.00 2.52 O ATOM 500 CB ILE A 33 -5.299 -6.595 -12.515 1.00 1.87 C ATOM 501 CG1 ILE A 33 -3.923 -6.982 -13.099 1.00 2.15 C ATOM 502 CG2 ILE A 33 -6.111 -7.860 -12.265 1.00 2.77 C ATOM 503 CD1 ILE A 33 -4.084 -7.739 -14.418 1.00 1.93 C ATOM 0 HA ILE A 33 -6.620 -6.293 -14.188 1.00 1.35 H new ATOM 0 HB ILE A 33 -5.133 -6.056 -11.582 1.00 1.87 H new ATOM 0 HG12 ILE A 33 -3.326 -6.084 -13.261 1.00 2.15 H new ATOM 0 HG13 ILE A 33 -3.381 -7.600 -12.384 1.00 2.15 H new ATOM 0 HG21 ILE A 33 -5.563 -8.516 -11.589 1.00 2.77 H new ATOM 0 HG22 ILE A 33 -7.069 -7.595 -11.817 1.00 2.77 H new ATOM 0 HG23 ILE A 33 -6.283 -8.375 -13.210 1.00 2.77 H new ATOM 0 HD11 ILE A 33 -3.101 -8.001 -14.810 1.00 1.93 H new ATOM 0 HD12 ILE A 33 -4.661 -8.648 -14.248 1.00 1.93 H new ATOM 0 HD13 ILE A 33 -4.605 -7.108 -15.138 1.00 1.93 H new ATOM 515 N HIS A 34 -8.142 -5.402 -12.209 1.00 1.30 N ATOM 516 CA HIS A 34 -9.141 -4.621 -11.419 1.00 1.57 C ATOM 517 C HIS A 34 -8.534 -4.229 -10.067 1.00 1.33 C ATOM 518 O HIS A 34 -8.681 -3.111 -9.612 1.00 1.71 O ATOM 519 CB HIS A 34 -10.402 -5.468 -11.200 1.00 2.04 C ATOM 520 CG HIS A 34 -10.049 -6.748 -10.489 1.00 2.17 C ATOM 521 ND1 HIS A 34 -9.595 -7.870 -11.162 1.00 2.63 N ATOM 522 CD2 HIS A 34 -10.080 -7.094 -9.160 1.00 3.18 C ATOM 523 CE1 HIS A 34 -9.373 -8.830 -10.246 1.00 2.97 C ATOM 524 NE2 HIS A 34 -9.652 -8.409 -9.010 1.00 3.42 N ATOM 0 H HIS A 34 -8.374 -6.386 -12.348 1.00 1.30 H new ATOM 0 HA HIS A 34 -9.409 -3.717 -11.966 1.00 1.57 H new ATOM 0 HB2 HIS A 34 -11.130 -4.906 -10.614 1.00 2.04 H new ATOM 0 HB3 HIS A 34 -10.870 -5.692 -12.159 1.00 2.04 H new ATOM 0 HD1 HIS A 34 -9.455 -7.953 -12.169 1.00 2.63 H new ATOM 0 HD2 HIS A 34 -10.389 -6.444 -8.355 1.00 3.18 H new ATOM 0 HE1 HIS A 34 -9.013 -9.821 -10.482 1.00 2.97 H new ATOM 532 N LYS A 35 -7.852 -5.145 -9.427 1.00 1.07 N ATOM 533 CA LYS A 35 -7.229 -4.839 -8.104 1.00 0.97 C ATOM 534 C LYS A 35 -5.792 -4.329 -8.295 1.00 0.77 C ATOM 535 O LYS A 35 -5.181 -3.834 -7.368 1.00 0.81 O ATOM 536 CB LYS A 35 -7.204 -6.111 -7.252 1.00 1.18 C ATOM 537 CG LYS A 35 -8.440 -6.151 -6.351 1.00 1.81 C ATOM 538 CD LYS A 35 -8.764 -7.603 -5.993 1.00 2.01 C ATOM 539 CE LYS A 35 -7.776 -8.104 -4.938 1.00 3.03 C ATOM 540 NZ LYS A 35 -8.349 -9.290 -4.242 1.00 3.62 N ATOM 0 H LYS A 35 -7.700 -6.095 -9.765 1.00 1.07 H new ATOM 0 HA LYS A 35 -7.816 -4.067 -7.606 1.00 0.97 H new ATOM 0 HB2 LYS A 35 -7.182 -6.991 -7.895 1.00 1.18 H new ATOM 0 HB3 LYS A 35 -6.299 -6.137 -6.646 1.00 1.18 H new ATOM 0 HG2 LYS A 35 -8.261 -5.573 -5.444 1.00 1.81 H new ATOM 0 HG3 LYS A 35 -9.288 -5.693 -6.859 1.00 1.81 H new ATOM 0 HD2 LYS A 35 -9.784 -7.676 -5.615 1.00 2.01 H new ATOM 0 HD3 LYS A 35 -8.709 -8.229 -6.884 1.00 2.01 H new ATOM 0 HE2 LYS A 35 -6.829 -8.368 -5.408 1.00 3.03 H new ATOM 0 HE3 LYS A 35 -7.565 -7.313 -4.218 1.00 3.03 H new ATOM 0 HZ1 LYS A 35 -7.677 -9.630 -3.525 1.00 3.62 H new ATOM 0 HZ2 LYS A 35 -9.242 -9.024 -3.781 1.00 3.62 H new ATOM 0 HZ3 LYS A 35 -8.529 -10.045 -4.934 1.00 3.62 H new ATOM 554 N TYR A 36 -5.247 -4.443 -9.485 1.00 0.74 N ATOM 555 CA TYR A 36 -3.852 -3.966 -9.729 1.00 0.72 C ATOM 556 C TYR A 36 -3.793 -2.449 -9.497 1.00 0.70 C ATOM 557 O TYR A 36 -2.909 -1.954 -8.825 1.00 0.84 O ATOM 558 CB TYR A 36 -3.446 -4.318 -11.174 1.00 0.84 C ATOM 559 CG TYR A 36 -2.101 -3.718 -11.518 1.00 0.99 C ATOM 560 CD1 TYR A 36 -2.010 -2.373 -11.893 1.00 2.38 C ATOM 561 CD2 TYR A 36 -0.948 -4.509 -11.463 1.00 1.75 C ATOM 562 CE1 TYR A 36 -0.766 -1.818 -12.212 1.00 2.58 C ATOM 563 CE2 TYR A 36 0.297 -3.954 -11.782 1.00 1.82 C ATOM 564 CZ TYR A 36 0.389 -2.609 -12.156 1.00 1.49 C ATOM 565 OH TYR A 36 1.616 -2.062 -12.470 1.00 1.78 O ATOM 0 H TYR A 36 -5.712 -4.847 -10.298 1.00 0.74 H new ATOM 0 HA TYR A 36 -3.157 -4.451 -9.043 1.00 0.72 H new ATOM 0 HB2 TYR A 36 -3.406 -5.401 -11.291 1.00 0.84 H new ATOM 0 HB3 TYR A 36 -4.201 -3.950 -11.868 1.00 0.84 H new ATOM 0 HD1 TYR A 36 -2.900 -1.763 -11.936 1.00 2.38 H new ATOM 0 HD2 TYR A 36 -1.019 -5.547 -11.175 1.00 1.75 H new ATOM 0 HE1 TYR A 36 -0.696 -0.780 -12.501 1.00 2.58 H new ATOM 0 HE2 TYR A 36 1.187 -4.564 -11.739 1.00 1.82 H new ATOM 0 HH TYR A 36 2.312 -2.746 -12.379 1.00 1.78 H new ATOM 575 N ASN A 37 -4.734 -1.715 -10.037 1.00 0.65 N ATOM 576 CA ASN A 37 -4.741 -0.233 -9.839 1.00 0.75 C ATOM 577 C ASN A 37 -4.842 0.091 -8.341 1.00 0.66 C ATOM 578 O ASN A 37 -4.504 1.176 -7.910 1.00 0.71 O ATOM 579 CB ASN A 37 -5.941 0.373 -10.571 1.00 0.91 C ATOM 580 CG ASN A 37 -5.735 0.247 -12.081 1.00 1.64 C ATOM 581 OD1 ASN A 37 -5.524 -0.836 -12.589 1.00 2.85 O ATOM 582 ND2 ASN A 37 -5.787 1.317 -12.826 1.00 2.40 N ATOM 0 H ASN A 37 -5.498 -2.078 -10.607 1.00 0.65 H new ATOM 0 HA ASN A 37 -3.817 0.187 -10.238 1.00 0.75 H new ATOM 0 HB2 ASN A 37 -6.857 -0.138 -10.274 1.00 0.91 H new ATOM 0 HB3 ASN A 37 -6.057 1.421 -10.295 1.00 0.91 H new ATOM 0 HD21 ASN A 37 -5.651 1.244 -13.834 1.00 2.40 H new ATOM 0 HD22 ASN A 37 -5.964 2.227 -12.400 1.00 2.40 H new ATOM 589 N ALA A 38 -5.310 -0.844 -7.548 1.00 0.59 N ATOM 590 CA ALA A 38 -5.441 -0.603 -6.082 1.00 0.57 C ATOM 591 C ALA A 38 -4.058 -0.395 -5.455 1.00 0.49 C ATOM 592 O ALA A 38 -3.867 0.477 -4.629 1.00 0.50 O ATOM 593 CB ALA A 38 -6.113 -1.820 -5.435 1.00 0.62 C ATOM 0 H ALA A 38 -5.608 -1.769 -7.859 1.00 0.59 H new ATOM 0 HA ALA A 38 -6.043 0.291 -5.916 1.00 0.57 H new ATOM 0 HB1 ALA A 38 -6.213 -1.653 -4.363 1.00 0.62 H new ATOM 0 HB2 ALA A 38 -7.100 -1.966 -5.873 1.00 0.62 H new ATOM 0 HB3 ALA A 38 -5.504 -2.707 -5.609 1.00 0.62 H new ATOM 599 N TYR A 39 -3.099 -1.200 -5.830 1.00 0.49 N ATOM 600 CA TYR A 39 -1.723 -1.069 -5.243 1.00 0.53 C ATOM 601 C TYR A 39 -0.910 -0.033 -6.024 1.00 0.56 C ATOM 602 O TYR A 39 0.126 0.415 -5.570 1.00 0.55 O ATOM 603 CB TYR A 39 -0.972 -2.417 -5.283 1.00 0.62 C ATOM 604 CG TYR A 39 -1.943 -3.576 -5.274 1.00 0.62 C ATOM 605 CD1 TYR A 39 -2.610 -3.921 -4.095 1.00 1.62 C ATOM 606 CD2 TYR A 39 -2.185 -4.287 -6.452 1.00 1.61 C ATOM 607 CE1 TYR A 39 -3.521 -4.981 -4.094 1.00 1.64 C ATOM 608 CE2 TYR A 39 -3.094 -5.348 -6.453 1.00 1.62 C ATOM 609 CZ TYR A 39 -3.764 -5.696 -5.273 1.00 0.71 C ATOM 610 OH TYR A 39 -4.663 -6.744 -5.272 1.00 0.80 O ATOM 0 H TYR A 39 -3.205 -1.945 -6.518 1.00 0.49 H new ATOM 0 HA TYR A 39 -1.836 -0.752 -4.206 1.00 0.53 H new ATOM 0 HB2 TYR A 39 -0.350 -2.465 -6.177 1.00 0.62 H new ATOM 0 HB3 TYR A 39 -0.303 -2.491 -4.425 1.00 0.62 H new ATOM 0 HD1 TYR A 39 -2.422 -3.369 -3.186 1.00 1.62 H new ATOM 0 HD2 TYR A 39 -1.670 -4.017 -7.362 1.00 1.61 H new ATOM 0 HE1 TYR A 39 -4.037 -5.248 -3.184 1.00 1.64 H new ATOM 0 HE2 TYR A 39 -3.280 -5.899 -7.363 1.00 1.62 H new ATOM 0 HH TYR A 39 -5.357 -6.579 -4.600 1.00 0.80 H new ATOM 620 N ARG A 40 -1.360 0.345 -7.193 1.00 0.71 N ATOM 621 CA ARG A 40 -0.608 1.345 -7.999 1.00 0.80 C ATOM 622 C ARG A 40 -0.820 2.743 -7.408 1.00 0.75 C ATOM 623 O ARG A 40 0.122 3.485 -7.193 1.00 0.74 O ATOM 624 CB ARG A 40 -1.123 1.299 -9.437 1.00 0.97 C ATOM 625 CG ARG A 40 -0.291 2.239 -10.314 1.00 1.43 C ATOM 626 CD ARG A 40 1.153 1.732 -10.394 1.00 1.01 C ATOM 627 NE ARG A 40 1.647 1.859 -11.800 1.00 1.76 N ATOM 628 CZ ARG A 40 2.930 1.767 -12.089 1.00 2.09 C ATOM 629 NH1 ARG A 40 3.832 1.561 -11.157 1.00 2.56 N ATOM 630 NH2 ARG A 40 3.313 1.882 -13.331 1.00 3.14 N ATOM 0 H ARG A 40 -2.219 0.001 -7.623 1.00 0.71 H new ATOM 0 HA ARG A 40 0.458 1.117 -7.984 1.00 0.80 H new ATOM 0 HB2 ARG A 40 -1.065 0.281 -9.822 1.00 0.97 H new ATOM 0 HB3 ARG A 40 -2.172 1.592 -9.467 1.00 0.97 H new ATOM 0 HG2 ARG A 40 -0.722 2.295 -11.313 1.00 1.43 H new ATOM 0 HG3 ARG A 40 -0.310 3.248 -9.901 1.00 1.43 H new ATOM 0 HD2 ARG A 40 1.789 2.306 -9.720 1.00 1.01 H new ATOM 0 HD3 ARG A 40 1.203 0.692 -10.072 1.00 1.01 H new ATOM 0 HE ARG A 40 0.977 2.020 -12.552 1.00 1.76 H new ATOM 0 HH11 ARG A 40 3.546 1.468 -10.182 1.00 2.56 H new ATOM 0 HH12 ARG A 40 4.818 1.494 -11.408 1.00 2.56 H new ATOM 0 HH21 ARG A 40 2.623 2.041 -14.065 1.00 3.14 H new ATOM 0 HH22 ARG A 40 4.303 1.813 -13.568 1.00 3.14 H new ATOM 644 N LYS A 41 -2.050 3.103 -7.142 1.00 0.77 N ATOM 645 CA LYS A 41 -2.335 4.450 -6.565 1.00 0.76 C ATOM 646 C LYS A 41 -1.935 4.477 -5.087 1.00 0.65 C ATOM 647 O LYS A 41 -1.348 5.433 -4.614 1.00 0.62 O ATOM 648 CB LYS A 41 -3.830 4.752 -6.691 1.00 0.86 C ATOM 649 CG LYS A 41 -4.063 6.258 -6.540 1.00 2.03 C ATOM 650 CD LYS A 41 -5.212 6.691 -7.452 1.00 2.05 C ATOM 651 CE LYS A 41 -4.650 7.152 -8.798 1.00 2.46 C ATOM 652 NZ LYS A 41 -5.733 7.793 -9.597 1.00 3.09 N ATOM 0 H LYS A 41 -2.871 2.519 -7.300 1.00 0.77 H new ATOM 0 HA LYS A 41 -1.761 5.201 -7.108 1.00 0.76 H new ATOM 0 HB2 LYS A 41 -4.200 4.411 -7.658 1.00 0.86 H new ATOM 0 HB3 LYS A 41 -4.387 4.209 -5.927 1.00 0.86 H new ATOM 0 HG2 LYS A 41 -4.298 6.498 -5.503 1.00 2.03 H new ATOM 0 HG3 LYS A 41 -3.155 6.805 -6.796 1.00 2.03 H new ATOM 0 HD2 LYS A 41 -5.905 5.863 -7.600 1.00 2.05 H new ATOM 0 HD3 LYS A 41 -5.776 7.499 -6.986 1.00 2.05 H new ATOM 0 HE2 LYS A 41 -3.834 7.857 -8.641 1.00 2.46 H new ATOM 0 HE3 LYS A 41 -4.237 6.302 -9.342 1.00 2.46 H new ATOM 0 HZ1 LYS A 41 -5.350 8.106 -10.512 1.00 3.09 H new ATOM 0 HZ2 LYS A 41 -6.498 7.107 -9.758 1.00 3.09 H new ATOM 0 HZ3 LYS A 41 -6.107 8.614 -9.079 1.00 3.09 H new ATOM 666 N ALA A 42 -2.248 3.436 -4.356 1.00 0.63 N ATOM 667 CA ALA A 42 -1.890 3.394 -2.905 1.00 0.57 C ATOM 668 C ALA A 42 -0.371 3.484 -2.748 1.00 0.54 C ATOM 669 O ALA A 42 0.135 4.248 -1.952 1.00 0.69 O ATOM 670 CB ALA A 42 -2.385 2.081 -2.295 1.00 0.58 C ATOM 0 H ALA A 42 -2.738 2.611 -4.703 1.00 0.63 H new ATOM 0 HA ALA A 42 -2.359 4.235 -2.394 1.00 0.57 H new ATOM 0 HB1 ALA A 42 -2.124 2.050 -1.237 1.00 0.58 H new ATOM 0 HB2 ALA A 42 -3.468 2.015 -2.404 1.00 0.58 H new ATOM 0 HB3 ALA A 42 -1.916 1.242 -2.809 1.00 0.58 H new ATOM 676 N ALA A 43 0.351 2.704 -3.506 1.00 0.52 N ATOM 677 CA ALA A 43 1.841 2.723 -3.420 1.00 0.54 C ATOM 678 C ALA A 43 2.386 4.047 -3.976 1.00 0.52 C ATOM 679 O ALA A 43 3.518 4.406 -3.718 1.00 0.58 O ATOM 680 CB ALA A 43 2.402 1.556 -4.229 1.00 0.64 C ATOM 0 H ALA A 43 -0.031 2.048 -4.188 1.00 0.52 H new ATOM 0 HA ALA A 43 2.144 2.630 -2.377 1.00 0.54 H new ATOM 0 HB1 ALA A 43 3.490 1.563 -4.171 1.00 0.64 H new ATOM 0 HB2 ALA A 43 2.023 0.617 -3.824 1.00 0.64 H new ATOM 0 HB3 ALA A 43 2.093 1.653 -5.270 1.00 0.64 H new ATOM 686 N SER A 44 1.596 4.779 -4.728 1.00 0.61 N ATOM 687 CA SER A 44 2.082 6.080 -5.278 1.00 0.63 C ATOM 688 C SER A 44 2.054 7.127 -4.159 1.00 0.49 C ATOM 689 O SER A 44 2.923 7.970 -4.059 1.00 0.45 O ATOM 690 CB SER A 44 1.170 6.527 -6.421 1.00 0.78 C ATOM 691 OG SER A 44 1.529 5.831 -7.607 1.00 1.69 O ATOM 0 H SER A 44 0.640 4.530 -4.982 1.00 0.61 H new ATOM 0 HA SER A 44 3.098 5.967 -5.657 1.00 0.63 H new ATOM 0 HB2 SER A 44 0.128 6.328 -6.170 1.00 0.78 H new ATOM 0 HB3 SER A 44 1.261 7.602 -6.575 1.00 0.78 H new ATOM 0 HG SER A 44 1.099 4.951 -7.613 1.00 1.69 H new ATOM 697 N VAL A 45 1.057 7.062 -3.317 1.00 0.50 N ATOM 698 CA VAL A 45 0.943 8.033 -2.185 1.00 0.44 C ATOM 699 C VAL A 45 1.665 7.476 -0.942 1.00 0.38 C ATOM 700 O VAL A 45 1.877 8.188 0.022 1.00 0.54 O ATOM 701 CB VAL A 45 -0.549 8.252 -1.873 1.00 0.55 C ATOM 702 CG1 VAL A 45 -1.215 6.905 -1.587 1.00 0.59 C ATOM 703 CG2 VAL A 45 -0.720 9.164 -0.649 1.00 0.54 C ATOM 0 H VAL A 45 0.308 6.371 -3.364 1.00 0.50 H new ATOM 0 HA VAL A 45 1.406 8.981 -2.460 1.00 0.44 H new ATOM 0 HB VAL A 45 -1.016 8.726 -2.736 1.00 0.55 H new ATOM 0 HG11 VAL A 45 -2.271 7.061 -1.366 1.00 0.59 H new ATOM 0 HG12 VAL A 45 -1.118 6.259 -2.459 1.00 0.59 H new ATOM 0 HG13 VAL A 45 -0.731 6.434 -0.731 1.00 0.59 H new ATOM 0 HG21 VAL A 45 -1.782 9.306 -0.446 1.00 0.54 H new ATOM 0 HG22 VAL A 45 -0.243 8.704 0.217 1.00 0.54 H new ATOM 0 HG23 VAL A 45 -0.257 10.130 -0.848 1.00 0.54 H new ATOM 713 N ILE A 46 2.030 6.215 -0.949 1.00 0.41 N ATOM 714 CA ILE A 46 2.715 5.619 0.234 1.00 0.52 C ATOM 715 C ILE A 46 4.240 5.787 0.089 1.00 0.50 C ATOM 716 O ILE A 46 4.905 6.269 0.987 1.00 0.61 O ATOM 717 CB ILE A 46 2.281 4.127 0.332 1.00 0.81 C ATOM 718 CG1 ILE A 46 1.194 3.999 1.401 1.00 0.79 C ATOM 719 CG2 ILE A 46 3.443 3.194 0.699 1.00 1.79 C ATOM 720 CD1 ILE A 46 0.532 2.624 1.311 1.00 1.55 C ATOM 0 H ILE A 46 1.881 5.574 -1.728 1.00 0.41 H new ATOM 0 HA ILE A 46 2.433 6.123 1.158 1.00 0.52 H new ATOM 0 HB ILE A 46 1.916 3.828 -0.650 1.00 0.81 H new ATOM 0 HG12 ILE A 46 1.628 4.139 2.391 1.00 0.79 H new ATOM 0 HG13 ILE A 46 0.447 4.781 1.267 1.00 0.79 H new ATOM 0 HG21 ILE A 46 3.082 2.167 0.753 1.00 1.79 H new ATOM 0 HG22 ILE A 46 4.221 3.265 -0.061 1.00 1.79 H new ATOM 0 HG23 ILE A 46 3.853 3.486 1.666 1.00 1.79 H new ATOM 0 HD11 ILE A 46 -0.241 2.541 2.076 1.00 1.55 H new ATOM 0 HD12 ILE A 46 0.082 2.501 0.326 1.00 1.55 H new ATOM 0 HD13 ILE A 46 1.282 1.848 1.467 1.00 1.55 H new ATOM 732 N ALA A 47 4.793 5.378 -1.024 1.00 0.50 N ATOM 733 CA ALA A 47 6.270 5.494 -1.229 1.00 0.55 C ATOM 734 C ALA A 47 6.713 6.947 -1.031 1.00 0.54 C ATOM 735 O ALA A 47 7.739 7.210 -0.429 1.00 0.63 O ATOM 736 CB ALA A 47 6.621 5.021 -2.635 1.00 0.63 C ATOM 0 H ALA A 47 4.282 4.966 -1.805 1.00 0.50 H new ATOM 0 HA ALA A 47 6.790 4.872 -0.501 1.00 0.55 H new ATOM 0 HB1 ALA A 47 7.697 5.104 -2.789 1.00 0.63 H new ATOM 0 HB2 ALA A 47 6.316 3.981 -2.756 1.00 0.63 H new ATOM 0 HB3 ALA A 47 6.101 5.639 -3.367 1.00 0.63 H new ATOM 742 N LYS A 48 5.929 7.891 -1.490 1.00 0.52 N ATOM 743 CA LYS A 48 6.288 9.325 -1.278 1.00 0.59 C ATOM 744 C LYS A 48 6.146 9.605 0.220 1.00 0.63 C ATOM 745 O LYS A 48 6.911 10.340 0.811 1.00 0.76 O ATOM 746 CB LYS A 48 5.331 10.223 -2.068 1.00 0.63 C ATOM 747 CG LYS A 48 5.910 10.487 -3.459 1.00 1.52 C ATOM 748 CD LYS A 48 5.517 11.893 -3.917 1.00 1.71 C ATOM 749 CE LYS A 48 5.487 11.943 -5.445 1.00 2.58 C ATOM 750 NZ LYS A 48 5.341 13.357 -5.893 1.00 3.19 N ATOM 0 H LYS A 48 5.060 7.731 -2.000 1.00 0.52 H new ATOM 0 HA LYS A 48 7.304 9.528 -1.618 1.00 0.59 H new ATOM 0 HB2 LYS A 48 4.355 9.746 -2.153 1.00 0.63 H new ATOM 0 HB3 LYS A 48 5.180 11.165 -1.540 1.00 0.63 H new ATOM 0 HG2 LYS A 48 6.995 10.390 -3.437 1.00 1.52 H new ATOM 0 HG3 LYS A 48 5.538 9.745 -4.166 1.00 1.52 H new ATOM 0 HD2 LYS A 48 4.539 12.158 -3.515 1.00 1.71 H new ATOM 0 HD3 LYS A 48 6.228 12.624 -3.533 1.00 1.71 H new ATOM 0 HE2 LYS A 48 6.403 11.514 -5.852 1.00 2.58 H new ATOM 0 HE3 LYS A 48 4.659 11.343 -5.823 1.00 2.58 H new ATOM 0 HZ1 LYS A 48 5.321 13.392 -6.932 1.00 3.19 H new ATOM 0 HZ2 LYS A 48 4.455 13.751 -5.516 1.00 3.19 H new ATOM 0 HZ3 LYS A 48 6.145 13.917 -5.544 1.00 3.19 H new ATOM 764 N TYR A 49 5.177 8.975 0.836 1.00 0.62 N ATOM 765 CA TYR A 49 4.951 9.121 2.302 1.00 0.75 C ATOM 766 C TYR A 49 6.241 8.724 3.047 1.00 0.76 C ATOM 767 O TYR A 49 7.002 7.927 2.534 1.00 0.83 O ATOM 768 CB TYR A 49 3.822 8.148 2.685 1.00 1.08 C ATOM 769 CG TYR A 49 3.040 8.654 3.869 1.00 0.87 C ATOM 770 CD1 TYR A 49 2.607 9.983 3.916 1.00 1.80 C ATOM 771 CD2 TYR A 49 2.745 7.784 4.928 1.00 1.67 C ATOM 772 CE1 TYR A 49 1.883 10.444 5.018 1.00 2.12 C ATOM 773 CE2 TYR A 49 2.018 8.246 6.030 1.00 1.67 C ATOM 774 CZ TYR A 49 1.588 9.577 6.076 1.00 1.42 C ATOM 775 OH TYR A 49 0.870 10.033 7.163 1.00 1.89 O ATOM 0 H TYR A 49 4.519 8.351 0.370 1.00 0.62 H new ATOM 0 HA TYR A 49 4.687 10.146 2.563 1.00 0.75 H new ATOM 0 HB2 TYR A 49 3.152 8.012 1.836 1.00 1.08 H new ATOM 0 HB3 TYR A 49 4.245 7.170 2.917 1.00 1.08 H new ATOM 0 HD1 TYR A 49 2.833 10.653 3.100 1.00 1.80 H new ATOM 0 HD2 TYR A 49 3.079 6.758 4.893 1.00 1.67 H new ATOM 0 HE1 TYR A 49 1.550 11.471 5.054 1.00 2.12 H new ATOM 0 HE2 TYR A 49 1.789 7.576 6.845 1.00 1.67 H new ATOM 0 HH TYR A 49 0.506 9.270 7.658 1.00 1.89 H new ATOM 785 N PRO A 50 6.466 9.258 4.240 1.00 0.85 N ATOM 786 CA PRO A 50 7.668 8.904 5.013 1.00 1.01 C ATOM 787 C PRO A 50 7.663 7.413 5.402 1.00 1.06 C ATOM 788 O PRO A 50 8.633 6.925 5.945 1.00 1.25 O ATOM 789 CB PRO A 50 7.620 9.796 6.262 1.00 1.21 C ATOM 790 CG PRO A 50 6.379 10.711 6.136 1.00 1.15 C ATOM 791 CD PRO A 50 5.586 10.245 4.907 1.00 0.96 C ATOM 0 HA PRO A 50 8.578 9.060 4.434 1.00 1.01 H new ATOM 0 HB2 PRO A 50 7.557 9.188 7.165 1.00 1.21 H new ATOM 0 HB3 PRO A 50 8.529 10.392 6.342 1.00 1.21 H new ATOM 0 HG2 PRO A 50 5.765 10.650 7.034 1.00 1.15 H new ATOM 0 HG3 PRO A 50 6.680 11.753 6.026 1.00 1.15 H new ATOM 0 HD2 PRO A 50 4.636 9.796 5.196 1.00 0.96 H new ATOM 0 HD3 PRO A 50 5.355 11.080 4.245 1.00 0.96 H new ATOM 799 N HIS A 51 6.584 6.683 5.131 1.00 1.00 N ATOM 800 CA HIS A 51 6.517 5.224 5.474 1.00 1.17 C ATOM 801 C HIS A 51 6.158 5.050 6.947 1.00 1.03 C ATOM 802 O HIS A 51 6.061 6.004 7.693 1.00 1.67 O ATOM 803 CB HIS A 51 7.837 4.493 5.174 1.00 1.72 C ATOM 804 CG HIS A 51 8.393 4.952 3.850 1.00 1.51 C ATOM 805 ND1 HIS A 51 7.897 4.493 2.640 1.00 2.37 N ATOM 806 CD2 HIS A 51 9.403 5.828 3.535 1.00 2.71 C ATOM 807 CE1 HIS A 51 8.603 5.090 1.661 1.00 3.01 C ATOM 808 NE2 HIS A 51 9.534 5.913 2.152 1.00 3.04 N ATOM 0 H HIS A 51 5.745 7.050 4.682 1.00 1.00 H new ATOM 0 HA HIS A 51 5.744 4.780 4.847 1.00 1.17 H new ATOM 0 HB2 HIS A 51 8.558 4.688 5.968 1.00 1.72 H new ATOM 0 HB3 HIS A 51 7.669 3.416 5.153 1.00 1.72 H new ATOM 0 HD2 HIS A 51 10.004 6.368 4.251 1.00 2.71 H new ATOM 0 HE1 HIS A 51 8.437 4.924 0.607 1.00 3.01 H new ATOM 0 HE2 HIS A 51 10.198 6.481 1.626 1.00 3.04 H new ATOM 816 N LYS A 52 5.941 3.829 7.354 1.00 0.86 N ATOM 817 CA LYS A 52 5.558 3.542 8.765 1.00 0.97 C ATOM 818 C LYS A 52 4.204 4.191 9.067 1.00 1.05 C ATOM 819 O LYS A 52 3.864 5.224 8.522 1.00 2.20 O ATOM 820 CB LYS A 52 6.612 4.098 9.733 1.00 1.47 C ATOM 821 CG LYS A 52 8.003 3.601 9.338 1.00 2.06 C ATOM 822 CD LYS A 52 9.044 4.663 9.699 1.00 3.01 C ATOM 823 CE LYS A 52 10.381 3.986 10.006 1.00 4.04 C ATOM 824 NZ LYS A 52 11.160 4.831 10.953 1.00 4.70 N ATOM 0 H LYS A 52 6.014 3.005 6.758 1.00 0.86 H new ATOM 0 HA LYS A 52 5.492 2.462 8.897 1.00 0.97 H new ATOM 0 HB2 LYS A 52 6.590 5.188 9.720 1.00 1.47 H new ATOM 0 HB3 LYS A 52 6.382 3.786 10.752 1.00 1.47 H new ATOM 0 HG2 LYS A 52 8.227 2.667 9.853 1.00 2.06 H new ATOM 0 HG3 LYS A 52 8.036 3.392 8.269 1.00 2.06 H new ATOM 0 HD2 LYS A 52 9.162 5.367 8.875 1.00 3.01 H new ATOM 0 HD3 LYS A 52 8.709 5.237 10.563 1.00 3.01 H new ATOM 0 HE2 LYS A 52 10.211 3.000 10.438 1.00 4.04 H new ATOM 0 HE3 LYS A 52 10.946 3.838 9.085 1.00 4.04 H new ATOM 0 HZ1 LYS A 52 12.069 4.371 11.162 1.00 4.70 H new ATOM 0 HZ2 LYS A 52 11.334 5.763 10.525 1.00 4.70 H new ATOM 0 HZ3 LYS A 52 10.622 4.951 11.835 1.00 4.70 H new ATOM 838 N ILE A 53 3.432 3.589 9.935 1.00 1.24 N ATOM 839 CA ILE A 53 2.100 4.162 10.286 1.00 1.41 C ATOM 840 C ILE A 53 1.708 3.703 11.694 1.00 1.50 C ATOM 841 O ILE A 53 1.965 2.580 12.083 1.00 1.68 O ATOM 842 CB ILE A 53 1.050 3.689 9.276 1.00 1.70 C ATOM 843 CG1 ILE A 53 1.095 2.161 9.162 1.00 2.40 C ATOM 844 CG2 ILE A 53 1.343 4.310 7.909 1.00 2.00 C ATOM 845 CD1 ILE A 53 -0.325 1.620 8.976 1.00 3.20 C ATOM 0 H ILE A 53 3.669 2.722 10.417 1.00 1.24 H new ATOM 0 HA ILE A 53 2.153 5.250 10.259 1.00 1.41 H new ATOM 0 HB ILE A 53 0.060 3.997 9.613 1.00 1.70 H new ATOM 0 HG12 ILE A 53 1.721 1.867 8.319 1.00 2.40 H new ATOM 0 HG13 ILE A 53 1.544 1.732 10.058 1.00 2.40 H new ATOM 0 HG21 ILE A 53 0.596 3.974 7.189 1.00 2.00 H new ATOM 0 HG22 ILE A 53 1.308 5.397 7.988 1.00 2.00 H new ATOM 0 HG23 ILE A 53 2.334 4.002 7.574 1.00 2.00 H new ATOM 0 HD11 ILE A 53 -0.293 0.533 8.895 1.00 3.20 H new ATOM 0 HD12 ILE A 53 -0.937 1.902 9.833 1.00 3.20 H new ATOM 0 HD13 ILE A 53 -0.758 2.039 8.068 1.00 3.20 H new ATOM 857 N LYS A 54 1.095 4.570 12.460 1.00 1.76 N ATOM 858 CA LYS A 54 0.691 4.197 13.847 1.00 2.02 C ATOM 859 C LYS A 54 -0.721 3.607 13.837 1.00 1.94 C ATOM 860 O LYS A 54 -0.943 2.504 14.300 1.00 2.21 O ATOM 861 CB LYS A 54 0.716 5.442 14.736 1.00 2.61 C ATOM 862 CG LYS A 54 0.675 5.023 16.207 1.00 3.27 C ATOM 863 CD LYS A 54 -0.770 5.058 16.711 1.00 4.58 C ATOM 864 CE LYS A 54 -0.806 4.659 18.187 1.00 5.38 C ATOM 865 NZ LYS A 54 -1.078 3.199 18.302 1.00 6.24 N ATOM 0 H LYS A 54 0.857 5.522 12.182 1.00 1.76 H new ATOM 0 HA LYS A 54 1.387 3.454 14.236 1.00 2.02 H new ATOM 0 HB2 LYS A 54 1.616 6.024 14.538 1.00 2.61 H new ATOM 0 HB3 LYS A 54 -0.135 6.083 14.506 1.00 2.61 H new ATOM 0 HG2 LYS A 54 1.086 4.020 16.321 1.00 3.27 H new ATOM 0 HG3 LYS A 54 1.295 5.692 16.804 1.00 3.27 H new ATOM 0 HD2 LYS A 54 -1.187 6.057 16.583 1.00 4.58 H new ATOM 0 HD3 LYS A 54 -1.387 4.378 16.124 1.00 4.58 H new ATOM 0 HE2 LYS A 54 0.144 4.901 18.663 1.00 5.38 H new ATOM 0 HE3 LYS A 54 -1.577 5.225 18.709 1.00 5.38 H new ATOM 0 HZ1 LYS A 54 -1.102 2.928 19.306 1.00 6.24 H new ATOM 0 HZ2 LYS A 54 -1.995 2.981 17.862 1.00 6.24 H new ATOM 0 HZ3 LYS A 54 -0.327 2.667 17.818 1.00 6.24 H new ATOM 879 N SER A 55 -1.675 4.335 13.315 1.00 1.96 N ATOM 880 CA SER A 55 -3.077 3.826 13.274 1.00 2.03 C ATOM 881 C SER A 55 -3.494 3.583 11.821 1.00 1.81 C ATOM 882 O SER A 55 -2.882 4.088 10.900 1.00 2.58 O ATOM 883 CB SER A 55 -4.011 4.858 13.906 1.00 2.50 C ATOM 884 OG SER A 55 -5.072 4.187 14.573 1.00 3.61 O ATOM 0 H SER A 55 -1.542 5.263 12.914 1.00 1.96 H new ATOM 0 HA SER A 55 -3.138 2.890 13.829 1.00 2.03 H new ATOM 0 HB2 SER A 55 -3.460 5.481 14.611 1.00 2.50 H new ATOM 0 HB3 SER A 55 -4.410 5.521 13.139 1.00 2.50 H new ATOM 0 HG SER A 55 -5.671 4.847 14.981 1.00 3.61 H new ATOM 890 N GLY A 56 -4.532 2.813 11.615 1.00 1.77 N ATOM 891 CA GLY A 56 -5.002 2.533 10.226 1.00 1.64 C ATOM 892 C GLY A 56 -5.541 3.818 9.592 1.00 1.29 C ATOM 893 O GLY A 56 -5.558 3.962 8.384 1.00 1.26 O ATOM 0 H GLY A 56 -5.076 2.365 12.352 1.00 1.77 H new ATOM 0 HA2 GLY A 56 -4.181 2.138 9.627 1.00 1.64 H new ATOM 0 HA3 GLY A 56 -5.781 1.770 10.243 1.00 1.64 H new ATOM 897 N ALA A 57 -5.981 4.756 10.398 1.00 1.33 N ATOM 898 CA ALA A 57 -6.521 6.038 9.850 1.00 1.18 C ATOM 899 C ALA A 57 -5.462 6.735 8.985 1.00 0.89 C ATOM 900 O ALA A 57 -5.782 7.567 8.157 1.00 0.86 O ATOM 901 CB ALA A 57 -6.910 6.956 11.010 1.00 1.30 C ATOM 0 H ALA A 57 -5.989 4.687 11.416 1.00 1.33 H new ATOM 0 HA ALA A 57 -7.394 5.822 9.235 1.00 1.18 H new ATOM 0 HB1 ALA A 57 -7.305 7.893 10.616 1.00 1.30 H new ATOM 0 HB2 ALA A 57 -7.671 6.469 11.620 1.00 1.30 H new ATOM 0 HB3 ALA A 57 -6.032 7.161 11.622 1.00 1.30 H new ATOM 907 N GLU A 58 -4.204 6.406 9.170 1.00 0.89 N ATOM 908 CA GLU A 58 -3.124 7.049 8.360 1.00 0.84 C ATOM 909 C GLU A 58 -3.385 6.827 6.866 1.00 0.66 C ATOM 910 O GLU A 58 -3.267 7.736 6.070 1.00 0.65 O ATOM 911 CB GLU A 58 -1.774 6.433 8.736 1.00 1.21 C ATOM 912 CG GLU A 58 -1.290 7.032 10.058 1.00 1.82 C ATOM 913 CD GLU A 58 -0.450 8.279 9.777 1.00 1.92 C ATOM 914 OE1 GLU A 58 0.408 8.209 8.913 1.00 2.83 O ATOM 915 OE2 GLU A 58 -0.680 9.283 10.432 1.00 2.77 O ATOM 0 H GLU A 58 -3.880 5.718 9.850 1.00 0.89 H new ATOM 0 HA GLU A 58 -3.112 8.119 8.565 1.00 0.84 H new ATOM 0 HB2 GLU A 58 -1.869 5.351 8.828 1.00 1.21 H new ATOM 0 HB3 GLU A 58 -1.044 6.623 7.949 1.00 1.21 H new ATOM 0 HG2 GLU A 58 -2.143 7.289 10.687 1.00 1.82 H new ATOM 0 HG3 GLU A 58 -0.699 6.299 10.607 1.00 1.82 H new ATOM 922 N ALA A 59 -3.739 5.624 6.486 1.00 0.76 N ATOM 923 CA ALA A 59 -4.011 5.337 5.045 1.00 0.79 C ATOM 924 C ALA A 59 -5.214 6.158 4.579 1.00 0.86 C ATOM 925 O ALA A 59 -5.297 6.553 3.431 1.00 1.03 O ATOM 926 CB ALA A 59 -4.311 3.846 4.870 1.00 1.13 C ATOM 0 H ALA A 59 -3.851 4.828 7.113 1.00 0.76 H new ATOM 0 HA ALA A 59 -3.138 5.604 4.450 1.00 0.79 H new ATOM 0 HB1 ALA A 59 -4.510 3.636 3.819 1.00 1.13 H new ATOM 0 HB2 ALA A 59 -3.453 3.261 5.201 1.00 1.13 H new ATOM 0 HB3 ALA A 59 -5.184 3.578 5.465 1.00 1.13 H new ATOM 932 N LYS A 60 -6.145 6.420 5.463 1.00 0.91 N ATOM 933 CA LYS A 60 -7.347 7.221 5.079 1.00 1.17 C ATOM 934 C LYS A 60 -6.901 8.622 4.651 1.00 1.09 C ATOM 935 O LYS A 60 -7.511 9.246 3.804 1.00 1.35 O ATOM 936 CB LYS A 60 -8.298 7.327 6.276 1.00 1.43 C ATOM 937 CG LYS A 60 -9.434 6.313 6.124 1.00 1.57 C ATOM 938 CD LYS A 60 -10.638 6.767 6.953 1.00 2.29 C ATOM 939 CE LYS A 60 -11.930 6.309 6.272 1.00 2.91 C ATOM 940 NZ LYS A 60 -13.059 7.177 6.711 1.00 3.99 N ATOM 0 H LYS A 60 -6.124 6.113 6.435 1.00 0.91 H new ATOM 0 HA LYS A 60 -7.864 6.733 4.253 1.00 1.17 H new ATOM 0 HB2 LYS A 60 -7.754 7.142 7.202 1.00 1.43 H new ATOM 0 HB3 LYS A 60 -8.705 8.336 6.341 1.00 1.43 H new ATOM 0 HG2 LYS A 60 -9.715 6.221 5.075 1.00 1.57 H new ATOM 0 HG3 LYS A 60 -9.103 5.328 6.453 1.00 1.57 H new ATOM 0 HD2 LYS A 60 -10.578 6.351 7.959 1.00 2.29 H new ATOM 0 HD3 LYS A 60 -10.634 7.852 7.056 1.00 2.29 H new ATOM 0 HE2 LYS A 60 -11.820 6.358 5.189 1.00 2.91 H new ATOM 0 HE3 LYS A 60 -12.138 5.269 6.524 1.00 2.91 H new ATOM 0 HZ1 LYS A 60 -13.937 6.866 6.248 1.00 3.99 H new ATOM 0 HZ2 LYS A 60 -13.169 7.108 7.743 1.00 3.99 H new ATOM 0 HZ3 LYS A 60 -12.861 8.164 6.449 1.00 3.99 H new ATOM 954 N LYS A 61 -5.836 9.114 5.232 1.00 0.95 N ATOM 955 CA LYS A 61 -5.335 10.470 4.868 1.00 1.19 C ATOM 956 C LYS A 61 -4.551 10.383 3.555 1.00 1.18 C ATOM 957 O LYS A 61 -4.662 11.240 2.703 1.00 1.35 O ATOM 958 CB LYS A 61 -4.418 10.990 5.982 1.00 1.27 C ATOM 959 CG LYS A 61 -3.922 12.399 5.638 1.00 1.79 C ATOM 960 CD LYS A 61 -5.084 13.396 5.734 1.00 2.67 C ATOM 961 CE LYS A 61 -5.587 13.740 4.329 1.00 4.19 C ATOM 962 NZ LYS A 61 -6.187 15.104 4.336 1.00 5.44 N ATOM 0 H LYS A 61 -5.291 8.631 5.946 1.00 0.95 H new ATOM 0 HA LYS A 61 -6.176 11.152 4.745 1.00 1.19 H new ATOM 0 HB2 LYS A 61 -4.957 11.006 6.930 1.00 1.27 H new ATOM 0 HB3 LYS A 61 -3.569 10.318 6.109 1.00 1.27 H new ATOM 0 HG2 LYS A 61 -3.123 12.690 6.320 1.00 1.79 H new ATOM 0 HG3 LYS A 61 -3.502 12.411 4.632 1.00 1.79 H new ATOM 0 HD2 LYS A 61 -5.894 12.970 6.326 1.00 2.67 H new ATOM 0 HD3 LYS A 61 -4.758 14.301 6.246 1.00 2.67 H new ATOM 0 HE2 LYS A 61 -4.764 13.697 3.616 1.00 4.19 H new ATOM 0 HE3 LYS A 61 -6.327 13.007 4.007 1.00 4.19 H new ATOM 0 HZ1 LYS A 61 -6.529 15.338 3.382 1.00 5.44 H new ATOM 0 HZ2 LYS A 61 -6.983 15.130 5.005 1.00 5.44 H new ATOM 0 HZ3 LYS A 61 -5.469 15.798 4.626 1.00 5.44 H new ATOM 976 N LEU A 62 -3.759 9.351 3.394 1.00 1.08 N ATOM 977 CA LEU A 62 -2.952 9.191 2.142 1.00 1.22 C ATOM 978 C LEU A 62 -3.878 9.240 0.905 1.00 1.36 C ATOM 979 O LEU A 62 -4.629 8.312 0.687 1.00 1.46 O ATOM 980 CB LEU A 62 -2.239 7.832 2.173 1.00 1.17 C ATOM 981 CG LEU A 62 -1.320 7.738 3.397 1.00 1.22 C ATOM 982 CD1 LEU A 62 -0.652 6.359 3.429 1.00 1.33 C ATOM 983 CD2 LEU A 62 -0.240 8.821 3.322 1.00 1.35 C ATOM 0 H LEU A 62 -3.636 8.607 4.081 1.00 1.08 H new ATOM 0 HA LEU A 62 -2.223 9.999 2.082 1.00 1.22 H new ATOM 0 HB2 LEU A 62 -2.975 7.029 2.201 1.00 1.17 H new ATOM 0 HB3 LEU A 62 -1.656 7.699 1.262 1.00 1.17 H new ATOM 0 HG LEU A 62 -1.913 7.882 4.301 1.00 1.22 H new ATOM 0 HD11 LEU A 62 0.001 6.291 4.299 1.00 1.33 H new ATOM 0 HD12 LEU A 62 -1.417 5.585 3.489 1.00 1.33 H new ATOM 0 HD13 LEU A 62 -0.064 6.218 2.522 1.00 1.33 H new ATOM 0 HD21 LEU A 62 0.409 8.748 4.195 1.00 1.35 H new ATOM 0 HD22 LEU A 62 0.352 8.683 2.417 1.00 1.35 H new ATOM 0 HD23 LEU A 62 -0.711 9.804 3.301 1.00 1.35 H new ATOM 995 N PRO A 63 -3.817 10.311 0.121 1.00 1.55 N ATOM 996 CA PRO A 63 -4.673 10.424 -1.075 1.00 1.78 C ATOM 997 C PRO A 63 -4.288 9.356 -2.107 1.00 1.99 C ATOM 998 O PRO A 63 -3.456 9.589 -2.964 1.00 2.98 O ATOM 999 CB PRO A 63 -4.398 11.832 -1.631 1.00 2.04 C ATOM 1000 CG PRO A 63 -3.282 12.470 -0.768 1.00 2.09 C ATOM 1001 CD PRO A 63 -2.920 11.473 0.342 1.00 1.75 C ATOM 0 HA PRO A 63 -5.727 10.275 -0.842 1.00 1.78 H new ATOM 0 HB2 PRO A 63 -4.090 11.777 -2.675 1.00 2.04 H new ATOM 0 HB3 PRO A 63 -5.302 12.440 -1.597 1.00 2.04 H new ATOM 0 HG2 PRO A 63 -2.408 12.695 -1.379 1.00 2.09 H new ATOM 0 HG3 PRO A 63 -3.622 13.412 -0.339 1.00 2.09 H new ATOM 0 HD2 PRO A 63 -1.872 11.180 0.283 1.00 1.75 H new ATOM 0 HD3 PRO A 63 -3.074 11.908 1.329 1.00 1.75 H new ATOM 1009 N GLY A 64 -4.887 8.193 -2.033 1.00 1.68 N ATOM 1010 CA GLY A 64 -4.557 7.116 -3.014 1.00 1.96 C ATOM 1011 C GLY A 64 -4.746 5.741 -2.371 1.00 1.68 C ATOM 1012 O GLY A 64 -5.231 4.818 -3.000 1.00 1.72 O ATOM 0 H GLY A 64 -5.589 7.944 -1.336 1.00 1.68 H new ATOM 0 HA2 GLY A 64 -5.196 7.206 -3.893 1.00 1.96 H new ATOM 0 HA3 GLY A 64 -3.528 7.228 -3.356 1.00 1.96 H new ATOM 1016 N VAL A 65 -4.361 5.592 -1.128 1.00 1.67 N ATOM 1017 CA VAL A 65 -4.514 4.267 -0.445 1.00 1.64 C ATOM 1018 C VAL A 65 -5.963 4.105 0.016 1.00 1.56 C ATOM 1019 O VAL A 65 -6.365 4.650 1.027 1.00 2.15 O ATOM 1020 CB VAL A 65 -3.578 4.171 0.776 1.00 1.78 C ATOM 1021 CG1 VAL A 65 -3.295 2.696 1.086 1.00 2.03 C ATOM 1022 CG2 VAL A 65 -2.248 4.883 0.498 1.00 2.15 C ATOM 0 H VAL A 65 -3.948 6.328 -0.556 1.00 1.67 H new ATOM 0 HA VAL A 65 -4.251 3.477 -1.149 1.00 1.64 H new ATOM 0 HB VAL A 65 -4.067 4.650 1.624 1.00 1.78 H new ATOM 0 HG11 VAL A 65 -2.633 2.626 1.949 1.00 2.03 H new ATOM 0 HG12 VAL A 65 -4.232 2.184 1.305 1.00 2.03 H new ATOM 0 HG13 VAL A 65 -2.818 2.228 0.225 1.00 2.03 H new ATOM 0 HG21 VAL A 65 -1.603 4.803 1.373 1.00 2.15 H new ATOM 0 HG22 VAL A 65 -1.758 4.418 -0.358 1.00 2.15 H new ATOM 0 HG23 VAL A 65 -2.437 5.934 0.281 1.00 2.15 H new ATOM 1032 N GLY A 66 -6.750 3.363 -0.721 1.00 1.63 N ATOM 1033 CA GLY A 66 -8.179 3.162 -0.337 1.00 2.07 C ATOM 1034 C GLY A 66 -8.264 2.220 0.865 1.00 1.67 C ATOM 1035 O GLY A 66 -7.261 1.841 1.440 1.00 2.95 O ATOM 0 H GLY A 66 -6.462 2.886 -1.576 1.00 1.63 H new ATOM 0 HA2 GLY A 66 -8.638 4.120 -0.093 1.00 2.07 H new ATOM 0 HA3 GLY A 66 -8.736 2.746 -1.177 1.00 2.07 H new ATOM 1039 N THR A 67 -9.458 1.841 1.248 1.00 1.27 N ATOM 1040 CA THR A 67 -9.622 0.923 2.413 1.00 2.02 C ATOM 1041 C THR A 67 -9.329 -0.515 1.980 1.00 1.67 C ATOM 1042 O THR A 67 -8.880 -1.327 2.766 1.00 2.88 O ATOM 1043 CB THR A 67 -11.058 1.014 2.937 1.00 3.17 C ATOM 1044 OG1 THR A 67 -11.953 1.146 1.840 1.00 3.15 O ATOM 1045 CG2 THR A 67 -11.192 2.228 3.856 1.00 4.39 C ATOM 0 H THR A 67 -10.328 2.130 0.801 1.00 1.27 H new ATOM 0 HA THR A 67 -8.927 1.213 3.201 1.00 2.02 H new ATOM 0 HB THR A 67 -11.299 0.110 3.497 1.00 3.17 H new ATOM 0 HG1 THR A 67 -12.873 1.203 2.173 1.00 3.15 H new ATOM 0 HG21 THR A 67 -12.215 2.292 4.228 1.00 4.39 H new ATOM 0 HG22 THR A 67 -10.506 2.126 4.697 1.00 4.39 H new ATOM 0 HG23 THR A 67 -10.952 3.134 3.300 1.00 4.39 H new ATOM 1053 N LYS A 68 -9.578 -0.833 0.733 1.00 1.11 N ATOM 1054 CA LYS A 68 -9.314 -2.219 0.238 1.00 1.08 C ATOM 1055 C LYS A 68 -7.824 -2.537 0.387 1.00 0.90 C ATOM 1056 O LYS A 68 -7.447 -3.635 0.748 1.00 1.18 O ATOM 1057 CB LYS A 68 -9.711 -2.318 -1.237 1.00 1.53 C ATOM 1058 CG LYS A 68 -11.132 -2.874 -1.350 1.00 2.24 C ATOM 1059 CD LYS A 68 -11.552 -2.907 -2.821 1.00 3.27 C ATOM 1060 CE LYS A 68 -12.955 -3.504 -2.939 1.00 3.96 C ATOM 1061 NZ LYS A 68 -13.961 -2.503 -2.484 1.00 5.27 N ATOM 0 H LYS A 68 -9.954 -0.190 0.036 1.00 1.11 H new ATOM 0 HA LYS A 68 -9.899 -2.931 0.820 1.00 1.08 H new ATOM 0 HB2 LYS A 68 -9.656 -1.335 -1.706 1.00 1.53 H new ATOM 0 HB3 LYS A 68 -9.013 -2.965 -1.769 1.00 1.53 H new ATOM 0 HG2 LYS A 68 -11.176 -3.877 -0.926 1.00 2.24 H new ATOM 0 HG3 LYS A 68 -11.823 -2.255 -0.777 1.00 2.24 H new ATOM 0 HD2 LYS A 68 -11.538 -1.899 -3.237 1.00 3.27 H new ATOM 0 HD3 LYS A 68 -10.843 -3.500 -3.399 1.00 3.27 H new ATOM 0 HE2 LYS A 68 -13.154 -3.792 -3.971 1.00 3.96 H new ATOM 0 HE3 LYS A 68 -13.029 -4.409 -2.336 1.00 3.96 H new ATOM 0 HZ1 LYS A 68 -14.916 -2.839 -2.720 1.00 5.27 H new ATOM 0 HZ2 LYS A 68 -13.883 -2.376 -1.455 1.00 5.27 H new ATOM 0 HZ3 LYS A 68 -13.786 -1.595 -2.959 1.00 5.27 H new ATOM 1075 N ILE A 69 -6.979 -1.578 0.111 1.00 0.72 N ATOM 1076 CA ILE A 69 -5.507 -1.806 0.235 1.00 0.57 C ATOM 1077 C ILE A 69 -5.032 -1.433 1.646 1.00 0.52 C ATOM 1078 O ILE A 69 -3.945 -1.796 2.051 1.00 0.53 O ATOM 1079 CB ILE A 69 -4.767 -0.940 -0.790 1.00 0.54 C ATOM 1080 CG1 ILE A 69 -5.382 -1.140 -2.189 1.00 0.69 C ATOM 1081 CG2 ILE A 69 -3.289 -1.339 -0.813 1.00 0.71 C ATOM 1082 CD1 ILE A 69 -5.833 0.210 -2.750 1.00 2.28 C ATOM 0 H ILE A 69 -7.246 -0.643 -0.196 1.00 0.72 H new ATOM 0 HA ILE A 69 -5.296 -2.859 0.051 1.00 0.57 H new ATOM 0 HB ILE A 69 -4.859 0.110 -0.511 1.00 0.54 H new ATOM 0 HG12 ILE A 69 -4.651 -1.597 -2.857 1.00 0.69 H new ATOM 0 HG13 ILE A 69 -6.230 -1.822 -2.130 1.00 0.69 H new ATOM 0 HG21 ILE A 69 -2.758 -0.726 -1.541 1.00 0.71 H new ATOM 0 HG22 ILE A 69 -2.855 -1.186 0.175 1.00 0.71 H new ATOM 0 HG23 ILE A 69 -3.200 -2.389 -1.090 1.00 0.71 H new ATOM 0 HD11 ILE A 69 -6.267 0.066 -3.739 1.00 2.28 H new ATOM 0 HD12 ILE A 69 -6.578 0.649 -2.087 1.00 2.28 H new ATOM 0 HD13 ILE A 69 -4.975 0.878 -2.824 1.00 2.28 H new ATOM 1094 N ALA A 70 -5.828 -0.701 2.394 1.00 0.57 N ATOM 1095 CA ALA A 70 -5.412 -0.296 3.771 1.00 0.64 C ATOM 1096 C ALA A 70 -5.145 -1.537 4.629 1.00 0.67 C ATOM 1097 O ALA A 70 -4.271 -1.531 5.476 1.00 0.72 O ATOM 1098 CB ALA A 70 -6.523 0.538 4.412 1.00 0.81 C ATOM 0 H ALA A 70 -6.748 -0.368 2.106 1.00 0.57 H new ATOM 0 HA ALA A 70 -4.498 0.294 3.708 1.00 0.64 H new ATOM 0 HB1 ALA A 70 -6.222 0.835 5.417 1.00 0.81 H new ATOM 0 HB2 ALA A 70 -6.703 1.428 3.810 1.00 0.81 H new ATOM 0 HB3 ALA A 70 -7.437 -0.054 4.467 1.00 0.81 H new ATOM 1104 N GLU A 71 -5.887 -2.598 4.421 1.00 0.74 N ATOM 1105 CA GLU A 71 -5.669 -3.837 5.229 1.00 0.85 C ATOM 1106 C GLU A 71 -4.258 -4.369 4.968 1.00 0.78 C ATOM 1107 O GLU A 71 -3.620 -4.919 5.847 1.00 0.88 O ATOM 1108 CB GLU A 71 -6.705 -4.903 4.849 1.00 1.00 C ATOM 1109 CG GLU A 71 -6.747 -5.077 3.329 1.00 2.86 C ATOM 1110 CD GLU A 71 -7.477 -6.376 2.985 1.00 3.76 C ATOM 1111 OE1 GLU A 71 -8.515 -6.623 3.576 1.00 3.81 O ATOM 1112 OE2 GLU A 71 -6.985 -7.102 2.136 1.00 5.02 O ATOM 0 H GLU A 71 -6.633 -2.659 3.728 1.00 0.74 H new ATOM 0 HA GLU A 71 -5.780 -3.601 6.287 1.00 0.85 H new ATOM 0 HB2 GLU A 71 -6.454 -5.851 5.325 1.00 1.00 H new ATOM 0 HB3 GLU A 71 -7.689 -4.612 5.217 1.00 1.00 H new ATOM 0 HG2 GLU A 71 -7.255 -4.229 2.869 1.00 2.86 H new ATOM 0 HG3 GLU A 71 -5.734 -5.099 2.927 1.00 2.86 H new ATOM 1119 N LYS A 72 -3.764 -4.197 3.769 1.00 0.71 N ATOM 1120 CA LYS A 72 -2.389 -4.675 3.442 1.00 0.78 C ATOM 1121 C LYS A 72 -1.361 -3.750 4.109 1.00 0.71 C ATOM 1122 O LYS A 72 -0.254 -4.156 4.406 1.00 0.94 O ATOM 1123 CB LYS A 72 -2.192 -4.662 1.918 1.00 0.85 C ATOM 1124 CG LYS A 72 -2.094 -6.099 1.395 1.00 1.23 C ATOM 1125 CD LYS A 72 -2.473 -6.133 -0.087 1.00 1.86 C ATOM 1126 CE LYS A 72 -3.954 -6.492 -0.229 1.00 2.55 C ATOM 1127 NZ LYS A 72 -4.773 -5.245 -0.227 1.00 4.23 N ATOM 0 H LYS A 72 -4.257 -3.744 3.000 1.00 0.71 H new ATOM 0 HA LYS A 72 -2.254 -5.692 3.811 1.00 0.78 H new ATOM 0 HB2 LYS A 72 -3.025 -4.147 1.439 1.00 0.85 H new ATOM 0 HB3 LYS A 72 -1.287 -4.110 1.664 1.00 0.85 H new ATOM 0 HG2 LYS A 72 -1.081 -6.478 1.530 1.00 1.23 H new ATOM 0 HG3 LYS A 72 -2.757 -6.750 1.965 1.00 1.23 H new ATOM 0 HD2 LYS A 72 -2.278 -5.163 -0.545 1.00 1.86 H new ATOM 0 HD3 LYS A 72 -1.859 -6.864 -0.613 1.00 1.86 H new ATOM 0 HE2 LYS A 72 -4.118 -7.045 -1.154 1.00 2.55 H new ATOM 0 HE3 LYS A 72 -4.261 -7.142 0.590 1.00 2.55 H new ATOM 0 HZ1 LYS A 72 -5.696 -5.435 -0.667 1.00 4.23 H new ATOM 0 HZ2 LYS A 72 -4.915 -4.925 0.752 1.00 4.23 H new ATOM 0 HZ3 LYS A 72 -4.279 -4.505 -0.765 1.00 4.23 H new ATOM 1141 N ILE A 73 -1.726 -2.513 4.350 1.00 0.53 N ATOM 1142 CA ILE A 73 -0.779 -1.561 5.004 1.00 0.51 C ATOM 1143 C ILE A 73 -0.558 -2.008 6.452 1.00 0.54 C ATOM 1144 O ILE A 73 0.554 -2.292 6.867 1.00 0.81 O ATOM 1145 CB ILE A 73 -1.367 -0.139 4.985 1.00 0.59 C ATOM 1146 CG1 ILE A 73 -1.884 0.215 3.578 1.00 0.92 C ATOM 1147 CG2 ILE A 73 -0.286 0.866 5.390 1.00 0.62 C ATOM 1148 CD1 ILE A 73 -0.762 0.074 2.543 1.00 0.83 C ATOM 0 H ILE A 73 -2.640 -2.123 4.121 1.00 0.53 H new ATOM 0 HA ILE A 73 0.169 -1.555 4.466 1.00 0.51 H new ATOM 0 HB ILE A 73 -2.199 -0.097 5.688 1.00 0.59 H new ATOM 0 HG12 ILE A 73 -2.715 -0.439 3.314 1.00 0.92 H new ATOM 0 HG13 ILE A 73 -2.267 1.235 3.571 1.00 0.92 H new ATOM 0 HG21 ILE A 73 -0.702 1.873 5.377 1.00 0.62 H new ATOM 0 HG22 ILE A 73 0.069 0.633 6.394 1.00 0.62 H new ATOM 0 HG23 ILE A 73 0.546 0.808 4.688 1.00 0.62 H new ATOM 0 HD11 ILE A 73 -1.145 0.328 1.555 1.00 0.83 H new ATOM 0 HD12 ILE A 73 0.056 0.747 2.799 1.00 0.83 H new ATOM 0 HD13 ILE A 73 -0.398 -0.954 2.538 1.00 0.83 H new ATOM 1160 N ASP A 74 -1.617 -2.086 7.218 1.00 0.60 N ATOM 1161 CA ASP A 74 -1.489 -2.529 8.636 1.00 0.73 C ATOM 1162 C ASP A 74 -0.969 -3.969 8.669 1.00 0.74 C ATOM 1163 O ASP A 74 -0.355 -4.388 9.630 1.00 0.89 O ATOM 1164 CB ASP A 74 -2.857 -2.461 9.319 1.00 0.86 C ATOM 1165 CG ASP A 74 -2.679 -2.612 10.832 1.00 1.93 C ATOM 1166 OD1 ASP A 74 -1.962 -1.809 11.406 1.00 2.79 O ATOM 1167 OD2 ASP A 74 -3.261 -3.528 11.389 1.00 3.01 O ATOM 0 H ASP A 74 -2.566 -1.861 6.920 1.00 0.60 H new ATOM 0 HA ASP A 74 -0.792 -1.877 9.162 1.00 0.73 H new ATOM 0 HB2 ASP A 74 -3.342 -1.512 9.092 1.00 0.86 H new ATOM 0 HB3 ASP A 74 -3.506 -3.250 8.938 1.00 0.86 H new ATOM 1172 N GLU A 75 -1.202 -4.728 7.621 1.00 0.70 N ATOM 1173 CA GLU A 75 -0.708 -6.138 7.587 1.00 0.85 C ATOM 1174 C GLU A 75 0.819 -6.130 7.685 1.00 0.96 C ATOM 1175 O GLU A 75 1.414 -6.975 8.326 1.00 1.14 O ATOM 1176 CB GLU A 75 -1.134 -6.800 6.274 1.00 0.94 C ATOM 1177 CG GLU A 75 -2.401 -7.629 6.502 1.00 1.62 C ATOM 1178 CD GLU A 75 -2.677 -8.489 5.268 1.00 2.35 C ATOM 1179 OE1 GLU A 75 -2.578 -7.964 4.171 1.00 3.42 O ATOM 1180 OE2 GLU A 75 -2.981 -9.658 5.439 1.00 2.92 O ATOM 0 H GLU A 75 -1.713 -4.429 6.790 1.00 0.70 H new ATOM 0 HA GLU A 75 -1.130 -6.697 8.422 1.00 0.85 H new ATOM 0 HB2 GLU A 75 -1.317 -6.040 5.515 1.00 0.94 H new ATOM 0 HB3 GLU A 75 -0.333 -7.438 5.900 1.00 0.94 H new ATOM 0 HG2 GLU A 75 -2.280 -8.263 7.381 1.00 1.62 H new ATOM 0 HG3 GLU A 75 -3.248 -6.972 6.697 1.00 1.62 H new ATOM 1187 N PHE A 76 1.451 -5.164 7.064 1.00 0.91 N ATOM 1188 CA PHE A 76 2.938 -5.072 7.129 1.00 1.07 C ATOM 1189 C PHE A 76 3.351 -4.807 8.566 1.00 1.14 C ATOM 1190 O PHE A 76 4.190 -5.488 9.124 1.00 1.40 O ATOM 1191 CB PHE A 76 3.436 -3.915 6.251 1.00 1.12 C ATOM 1192 CG PHE A 76 2.803 -3.967 4.875 1.00 1.06 C ATOM 1193 CD1 PHE A 76 2.707 -5.181 4.178 1.00 1.87 C ATOM 1194 CD2 PHE A 76 2.323 -2.790 4.291 1.00 2.22 C ATOM 1195 CE1 PHE A 76 2.127 -5.213 2.905 1.00 2.13 C ATOM 1196 CE2 PHE A 76 1.746 -2.821 3.017 1.00 2.44 C ATOM 1197 CZ PHE A 76 1.647 -4.034 2.324 1.00 1.78 C ATOM 0 H PHE A 76 0.997 -4.435 6.514 1.00 0.91 H new ATOM 0 HA PHE A 76 3.370 -6.007 6.772 1.00 1.07 H new ATOM 0 HB2 PHE A 76 3.200 -2.964 6.728 1.00 1.12 H new ATOM 0 HB3 PHE A 76 4.521 -3.965 6.158 1.00 1.12 H new ATOM 0 HD1 PHE A 76 3.081 -6.091 4.624 1.00 1.87 H new ATOM 0 HD2 PHE A 76 2.398 -1.854 4.825 1.00 2.22 H new ATOM 0 HE1 PHE A 76 2.050 -6.148 2.371 1.00 2.13 H new ATOM 0 HE2 PHE A 76 1.377 -1.910 2.568 1.00 2.44 H new ATOM 0 HZ PHE A 76 1.200 -4.059 1.341 1.00 1.78 H new ATOM 1207 N LEU A 77 2.775 -3.802 9.155 1.00 1.09 N ATOM 1208 CA LEU A 77 3.129 -3.441 10.557 1.00 1.39 C ATOM 1209 C LEU A 77 2.179 -4.125 11.549 1.00 1.43 C ATOM 1210 O LEU A 77 2.010 -3.670 12.665 1.00 1.68 O ATOM 1211 CB LEU A 77 3.049 -1.921 10.703 1.00 1.57 C ATOM 1212 CG LEU A 77 3.871 -1.258 9.582 1.00 1.48 C ATOM 1213 CD1 LEU A 77 3.139 -0.025 9.065 1.00 1.59 C ATOM 1214 CD2 LEU A 77 5.239 -0.858 10.123 1.00 2.44 C ATOM 0 H LEU A 77 2.067 -3.208 8.724 1.00 1.09 H new ATOM 0 HA LEU A 77 4.141 -3.782 10.778 1.00 1.39 H new ATOM 0 HB2 LEU A 77 2.011 -1.593 10.651 1.00 1.57 H new ATOM 0 HB3 LEU A 77 3.431 -1.617 11.678 1.00 1.57 H new ATOM 0 HG LEU A 77 4.000 -1.965 8.762 1.00 1.48 H new ATOM 0 HD11 LEU A 77 3.725 0.440 8.272 1.00 1.59 H new ATOM 0 HD12 LEU A 77 2.165 -0.318 8.672 1.00 1.59 H new ATOM 0 HD13 LEU A 77 3.003 0.686 9.880 1.00 1.59 H new ATOM 0 HD21 LEU A 77 5.821 -0.389 9.330 1.00 2.44 H new ATOM 0 HD22 LEU A 77 5.113 -0.154 10.946 1.00 2.44 H new ATOM 0 HD23 LEU A 77 5.762 -1.745 10.481 1.00 2.44 H new ATOM 1226 N ALA A 78 1.558 -5.211 11.156 1.00 1.34 N ATOM 1227 CA ALA A 78 0.622 -5.922 12.077 1.00 1.45 C ATOM 1228 C ALA A 78 1.385 -6.981 12.879 1.00 1.83 C ATOM 1229 O ALA A 78 0.985 -7.350 13.968 1.00 2.28 O ATOM 1230 CB ALA A 78 -0.478 -6.600 11.258 1.00 1.42 C ATOM 0 H ALA A 78 1.661 -5.635 10.234 1.00 1.34 H new ATOM 0 HA ALA A 78 0.178 -5.202 12.764 1.00 1.45 H new ATOM 0 HB1 ALA A 78 -1.163 -7.120 11.928 1.00 1.42 H new ATOM 0 HB2 ALA A 78 -1.026 -5.847 10.692 1.00 1.42 H new ATOM 0 HB3 ALA A 78 -0.030 -7.317 10.570 1.00 1.42 H new