USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=11 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 49 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 61 LYS NZ :NH3+ -139:sc= 0.43 (180deg=0.0131) USER MOD Single : A 16 THR OG1 : rot -160:sc= -1.78! USER MOD Single : A 18 MET CE :methyl -158:sc= 0 (180deg=-0.21) USER MOD Single : A 24 ASN : amide:sc= -0.0433 X(o=-0.043,f=-0.043) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.239 K(o=-0.24,f=-1.3!) USER MOD Single : A 34 HIS : no HD1:sc= -2.64! C(o=-2.6!,f=-5.3!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 157:sc= 1.17 USER MOD Single : A 37 ASN : amide:sc= -1.7 K(o=-1.7,f=-10!) USER MOD Single : A 39 TYR OH : rot -15:sc= -3.1 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= -8.6! C(o=-8.6!,f=-10!) 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 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -163:sc= -1.2 (180deg=-1.88) USER MOD Single : A 72 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.247) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 7.811 0.015 8.618 1.00 1.88 N ATOM 203 CA GLY A 13 8.050 0.204 7.156 1.00 1.63 C ATOM 204 C GLY A 13 7.541 -1.017 6.388 1.00 1.70 C ATOM 205 O GLY A 13 6.975 -1.930 6.959 1.00 2.61 O ATOM 0 HA2 GLY A 13 7.541 1.103 6.808 1.00 1.63 H new ATOM 0 HA3 GLY A 13 9.114 0.347 6.967 1.00 1.63 H new ATOM 209 N GLY A 14 7.735 -1.033 5.095 1.00 1.38 N ATOM 210 CA GLY A 14 7.263 -2.186 4.270 1.00 1.43 C ATOM 211 C GLY A 14 5.960 -1.810 3.552 1.00 1.19 C ATOM 212 O GLY A 14 5.206 -2.665 3.139 1.00 1.32 O ATOM 0 H GLY A 14 8.203 -0.293 4.572 1.00 1.38 H new ATOM 0 HA2 GLY A 14 8.025 -2.460 3.541 1.00 1.43 H new ATOM 0 HA3 GLY A 14 7.101 -3.057 4.904 1.00 1.43 H new ATOM 216 N ILE A 15 5.698 -0.538 3.398 1.00 0.95 N ATOM 217 CA ILE A 15 4.457 -0.089 2.706 1.00 0.80 C ATOM 218 C ILE A 15 4.744 0.095 1.227 1.00 0.67 C ATOM 219 O ILE A 15 4.196 -0.593 0.397 1.00 0.83 O ATOM 220 CB ILE A 15 3.999 1.235 3.296 1.00 0.63 C ATOM 221 CG1 ILE A 15 3.893 1.120 4.817 1.00 0.89 C ATOM 222 CG2 ILE A 15 2.638 1.578 2.724 1.00 0.68 C ATOM 223 CD1 ILE A 15 5.225 1.514 5.446 1.00 2.00 C ATOM 0 H ILE A 15 6.300 0.217 3.727 1.00 0.95 H new ATOM 0 HA ILE A 15 3.676 -0.838 2.838 1.00 0.80 H new ATOM 0 HB ILE A 15 4.720 2.014 3.048 1.00 0.63 H new ATOM 0 HG12 ILE A 15 3.097 1.766 5.188 1.00 0.89 H new ATOM 0 HG13 ILE A 15 3.632 0.100 5.099 1.00 0.89 H new ATOM 0 HG21 ILE A 15 2.297 2.526 3.139 1.00 0.68 H new ATOM 0 HG22 ILE A 15 2.710 1.662 1.640 1.00 0.68 H new ATOM 0 HG23 ILE A 15 1.927 0.793 2.981 1.00 0.68 H new ATOM 0 HD11 ILE A 15 5.153 1.433 6.531 1.00 2.00 H new ATOM 0 HD12 ILE A 15 6.009 0.849 5.084 1.00 2.00 H new ATOM 0 HD13 ILE A 15 5.466 2.542 5.174 1.00 2.00 H new ATOM 235 N THR A 16 5.591 1.030 0.895 1.00 0.50 N ATOM 236 CA THR A 16 5.904 1.281 -0.537 1.00 0.56 C ATOM 237 C THR A 16 6.529 0.032 -1.170 1.00 0.59 C ATOM 238 O THR A 16 6.366 -0.221 -2.350 1.00 0.65 O ATOM 239 CB THR A 16 6.876 2.458 -0.659 1.00 0.63 C ATOM 240 OG1 THR A 16 7.339 2.549 -1.999 1.00 0.81 O ATOM 241 CG2 THR A 16 8.067 2.251 0.280 1.00 0.65 C ATOM 0 H THR A 16 6.081 1.632 1.557 1.00 0.50 H new ATOM 0 HA THR A 16 4.978 1.520 -1.061 1.00 0.56 H new ATOM 0 HB THR A 16 6.361 3.379 -0.385 1.00 0.63 H new ATOM 0 HG1 THR A 16 8.170 3.067 -2.023 1.00 0.81 H new ATOM 0 HG21 THR A 16 8.754 3.092 0.187 1.00 0.65 H new ATOM 0 HG22 THR A 16 7.712 2.184 1.308 1.00 0.65 H new ATOM 0 HG23 THR A 16 8.584 1.329 0.014 1.00 0.65 H new ATOM 249 N ASP A 17 7.250 -0.741 -0.399 1.00 0.62 N ATOM 250 CA ASP A 17 7.902 -1.964 -0.954 1.00 0.70 C ATOM 251 C ASP A 17 6.884 -3.101 -1.098 1.00 0.67 C ATOM 252 O ASP A 17 6.647 -3.594 -2.184 1.00 0.83 O ATOM 253 CB ASP A 17 9.026 -2.406 -0.016 1.00 0.81 C ATOM 254 CG ASP A 17 10.303 -1.632 -0.349 1.00 1.62 C ATOM 255 OD1 ASP A 17 11.022 -2.066 -1.234 1.00 2.33 O ATOM 256 OD2 ASP A 17 10.541 -0.618 0.287 1.00 2.75 O ATOM 0 H ASP A 17 7.415 -0.577 0.594 1.00 0.62 H new ATOM 0 HA ASP A 17 8.306 -1.730 -1.939 1.00 0.70 H new ATOM 0 HB2 ASP A 17 8.740 -2.228 1.021 1.00 0.81 H new ATOM 0 HB3 ASP A 17 9.200 -3.477 -0.119 1.00 0.81 H new ATOM 261 N MET A 18 6.299 -3.534 -0.009 1.00 0.59 N ATOM 262 CA MET A 18 5.314 -4.656 -0.076 1.00 0.60 C ATOM 263 C MET A 18 4.134 -4.297 -0.988 1.00 0.54 C ATOM 264 O MET A 18 3.425 -5.173 -1.452 1.00 0.56 O ATOM 265 CB MET A 18 4.797 -4.968 1.327 1.00 0.69 C ATOM 266 CG MET A 18 5.971 -5.360 2.226 1.00 1.59 C ATOM 267 SD MET A 18 5.379 -6.408 3.577 1.00 1.97 S ATOM 268 CE MET A 18 6.852 -6.284 4.620 1.00 3.28 C ATOM 0 H MET A 18 6.462 -3.158 0.925 1.00 0.59 H new ATOM 0 HA MET A 18 5.817 -5.530 -0.489 1.00 0.60 H new ATOM 0 HB2 MET A 18 4.284 -4.099 1.739 1.00 0.69 H new ATOM 0 HB3 MET A 18 4.069 -5.779 1.286 1.00 0.69 H new ATOM 0 HG2 MET A 18 6.726 -5.890 1.645 1.00 1.59 H new ATOM 0 HG3 MET A 18 6.448 -4.466 2.628 1.00 1.59 H new ATOM 0 HE1 MET A 18 6.886 -7.132 5.303 1.00 3.28 H new ATOM 0 HE2 MET A 18 7.743 -6.287 3.993 1.00 3.28 H new ATOM 0 HE3 MET A 18 6.815 -5.358 5.193 1.00 3.28 H new ATOM 278 N LEU A 19 3.926 -3.031 -1.275 1.00 0.52 N ATOM 279 CA LEU A 19 2.801 -2.660 -2.181 1.00 0.51 C ATOM 280 C LEU A 19 3.264 -2.960 -3.600 1.00 0.48 C ATOM 281 O LEU A 19 2.535 -3.490 -4.418 1.00 0.50 O ATOM 282 CB LEU A 19 2.455 -1.172 -2.047 1.00 0.59 C ATOM 283 CG LEU A 19 1.185 -1.024 -1.199 1.00 0.56 C ATOM 284 CD1 LEU A 19 1.530 -1.189 0.281 1.00 1.95 C ATOM 285 CD2 LEU A 19 0.573 0.359 -1.429 1.00 1.83 C ATOM 0 H LEU A 19 4.482 -2.251 -0.924 1.00 0.52 H new ATOM 0 HA LEU A 19 1.904 -3.225 -1.926 1.00 0.51 H new ATOM 0 HB2 LEU A 19 3.282 -0.635 -1.582 1.00 0.59 H new ATOM 0 HB3 LEU A 19 2.302 -0.732 -3.032 1.00 0.59 H new ATOM 0 HG LEU A 19 0.468 -1.792 -1.490 1.00 0.56 H new ATOM 0 HD11 LEU A 19 0.625 -1.083 0.880 1.00 1.95 H new ATOM 0 HD12 LEU A 19 1.961 -2.176 0.446 1.00 1.95 H new ATOM 0 HD13 LEU A 19 2.250 -0.425 0.574 1.00 1.95 H new ATOM 0 HD21 LEU A 19 -0.329 0.463 -0.826 1.00 1.83 H new ATOM 0 HD22 LEU A 19 1.291 1.127 -1.142 1.00 1.83 H new ATOM 0 HD23 LEU A 19 0.320 0.474 -2.483 1.00 1.83 H new ATOM 297 N VAL A 20 4.501 -2.644 -3.872 1.00 0.48 N ATOM 298 CA VAL A 20 5.079 -2.918 -5.210 1.00 0.54 C ATOM 299 C VAL A 20 5.192 -4.439 -5.419 1.00 0.55 C ATOM 300 O VAL A 20 5.360 -4.901 -6.530 1.00 0.62 O ATOM 301 CB VAL A 20 6.468 -2.278 -5.283 1.00 0.65 C ATOM 302 CG1 VAL A 20 7.072 -2.508 -6.663 1.00 0.75 C ATOM 303 CG2 VAL A 20 6.347 -0.773 -5.030 1.00 0.68 C ATOM 0 H VAL A 20 5.141 -2.202 -3.212 1.00 0.48 H new ATOM 0 HA VAL A 20 4.439 -2.501 -5.988 1.00 0.54 H new ATOM 0 HB VAL A 20 7.111 -2.730 -4.528 1.00 0.65 H new ATOM 0 HG11 VAL A 20 8.060 -2.050 -6.709 1.00 0.75 H new ATOM 0 HG12 VAL A 20 7.159 -3.579 -6.848 1.00 0.75 H new ATOM 0 HG13 VAL A 20 6.429 -2.060 -7.421 1.00 0.75 H new ATOM 0 HG21 VAL A 20 7.335 -0.315 -5.081 1.00 0.68 H new ATOM 0 HG22 VAL A 20 5.701 -0.328 -5.786 1.00 0.68 H new ATOM 0 HG23 VAL A 20 5.919 -0.603 -4.042 1.00 0.68 H new ATOM 313 N GLU A 21 5.099 -5.219 -4.361 1.00 0.60 N ATOM 314 CA GLU A 21 5.195 -6.703 -4.505 1.00 0.71 C ATOM 315 C GLU A 21 3.856 -7.243 -5.012 1.00 0.70 C ATOM 316 O GLU A 21 3.804 -8.064 -5.919 1.00 0.77 O ATOM 317 CB GLU A 21 5.515 -7.328 -3.144 1.00 0.79 C ATOM 318 CG GLU A 21 7.032 -7.446 -2.979 1.00 1.29 C ATOM 319 CD GLU A 21 7.348 -8.226 -1.702 1.00 2.05 C ATOM 320 OE1 GLU A 21 7.249 -7.644 -0.635 1.00 3.34 O ATOM 321 OE2 GLU A 21 7.682 -9.394 -1.814 1.00 2.53 O ATOM 0 H GLU A 21 4.961 -4.886 -3.407 1.00 0.60 H new ATOM 0 HA GLU A 21 5.985 -6.954 -5.212 1.00 0.71 H new ATOM 0 HB2 GLU A 21 5.098 -6.716 -2.344 1.00 0.79 H new ATOM 0 HB3 GLU A 21 5.053 -8.312 -3.066 1.00 0.79 H new ATOM 0 HG2 GLU A 21 7.464 -7.952 -3.843 1.00 1.29 H new ATOM 0 HG3 GLU A 21 7.482 -6.454 -2.932 1.00 1.29 H new ATOM 328 N LEU A 22 2.765 -6.780 -4.445 1.00 0.71 N ATOM 329 CA LEU A 22 1.428 -7.255 -4.908 1.00 0.79 C ATOM 330 C LEU A 22 1.265 -6.894 -6.387 1.00 0.71 C ATOM 331 O LEU A 22 0.618 -7.596 -7.136 1.00 0.82 O ATOM 332 CB LEU A 22 0.318 -6.607 -4.078 1.00 0.98 C ATOM 333 CG LEU A 22 -0.772 -7.647 -3.777 1.00 1.04 C ATOM 334 CD1 LEU A 22 -1.851 -7.017 -2.895 1.00 1.94 C ATOM 335 CD2 LEU A 22 -1.403 -8.138 -5.087 1.00 1.66 C ATOM 0 H LEU A 22 2.746 -6.098 -3.687 1.00 0.71 H new ATOM 0 HA LEU A 22 1.357 -8.335 -4.783 1.00 0.79 H new ATOM 0 HB2 LEU A 22 0.728 -6.214 -3.147 1.00 0.98 H new ATOM 0 HB3 LEU A 22 -0.110 -5.763 -4.619 1.00 0.98 H new ATOM 0 HG LEU A 22 -0.324 -8.493 -3.257 1.00 1.04 H new ATOM 0 HD11 LEU A 22 -2.624 -7.756 -2.682 1.00 1.94 H new ATOM 0 HD12 LEU A 22 -1.405 -6.679 -1.960 1.00 1.94 H new ATOM 0 HD13 LEU A 22 -2.294 -6.167 -3.414 1.00 1.94 H new ATOM 0 HD21 LEU A 22 -2.175 -8.875 -4.865 1.00 1.66 H new ATOM 0 HD22 LEU A 22 -1.848 -7.295 -5.615 1.00 1.66 H new ATOM 0 HD23 LEU A 22 -0.635 -8.594 -5.712 1.00 1.66 H new ATOM 347 N ALA A 23 1.892 -5.828 -6.822 1.00 0.63 N ATOM 348 CA ALA A 23 1.823 -5.466 -8.268 1.00 0.70 C ATOM 349 C ALA A 23 2.880 -6.300 -9.000 1.00 0.73 C ATOM 350 O ALA A 23 2.724 -6.645 -10.155 1.00 0.86 O ATOM 351 CB ALA A 23 2.096 -3.981 -8.459 1.00 0.83 C ATOM 0 H ALA A 23 2.445 -5.198 -6.241 1.00 0.63 H new ATOM 0 HA ALA A 23 0.829 -5.671 -8.665 1.00 0.70 H new ATOM 0 HB1 ALA A 23 2.042 -3.735 -9.519 1.00 0.83 H new ATOM 0 HB2 ALA A 23 1.352 -3.401 -7.913 1.00 0.83 H new ATOM 0 HB3 ALA A 23 3.090 -3.742 -8.082 1.00 0.83 H new ATOM 357 N ASN A 24 3.932 -6.688 -8.301 1.00 0.71 N ATOM 358 CA ASN A 24 4.975 -7.569 -8.911 1.00 0.89 C ATOM 359 C ASN A 24 4.313 -8.886 -9.365 1.00 0.89 C ATOM 360 O ASN A 24 4.893 -9.655 -10.109 1.00 1.06 O ATOM 361 CB ASN A 24 6.061 -7.872 -7.876 1.00 1.24 C ATOM 362 CG ASN A 24 7.238 -8.569 -8.560 1.00 2.15 C ATOM 363 OD1 ASN A 24 8.006 -7.942 -9.262 1.00 2.34 O ATOM 364 ND2 ASN A 24 7.413 -9.850 -8.384 1.00 3.43 N ATOM 0 H ASN A 24 4.107 -6.427 -7.331 1.00 0.71 H new ATOM 0 HA ASN A 24 5.427 -7.068 -9.767 1.00 0.89 H new ATOM 0 HB2 ASN A 24 6.396 -6.948 -7.404 1.00 1.24 H new ATOM 0 HB3 ASN A 24 5.658 -8.506 -7.086 1.00 1.24 H new ATOM 0 HD21 ASN A 24 8.195 -10.325 -8.836 1.00 3.43 H new ATOM 0 HD22 ASN A 24 6.768 -10.377 -7.795 1.00 3.43 H new ATOM 371 N PHE A 25 3.096 -9.143 -8.919 1.00 0.84 N ATOM 372 CA PHE A 25 2.341 -10.374 -9.309 1.00 1.07 C ATOM 373 C PHE A 25 1.813 -10.297 -10.770 1.00 1.78 C ATOM 374 O PHE A 25 0.775 -10.856 -11.068 1.00 3.24 O ATOM 375 CB PHE A 25 1.130 -10.477 -8.370 1.00 0.89 C ATOM 376 CG PHE A 25 1.227 -11.672 -7.463 1.00 1.10 C ATOM 377 CD1 PHE A 25 1.397 -12.950 -8.001 1.00 2.61 C ATOM 378 CD2 PHE A 25 1.107 -11.501 -6.082 1.00 1.57 C ATOM 379 CE1 PHE A 25 1.455 -14.059 -7.153 1.00 3.25 C ATOM 380 CE2 PHE A 25 1.159 -12.607 -5.233 1.00 1.81 C ATOM 381 CZ PHE A 25 1.335 -13.889 -5.767 1.00 2.40 C ATOM 0 H PHE A 25 2.588 -8.528 -8.283 1.00 0.84 H new ATOM 0 HA PHE A 25 3.007 -11.234 -9.237 1.00 1.07 H new ATOM 0 HB2 PHE A 25 1.057 -9.570 -7.770 1.00 0.89 H new ATOM 0 HB3 PHE A 25 0.216 -10.542 -8.961 1.00 0.89 H new ATOM 0 HD1 PHE A 25 1.483 -13.080 -9.070 1.00 2.61 H new ATOM 0 HD2 PHE A 25 0.974 -10.511 -5.671 1.00 1.57 H new ATOM 0 HE1 PHE A 25 1.592 -15.048 -7.566 1.00 3.25 H new ATOM 0 HE2 PHE A 25 1.064 -12.474 -4.165 1.00 1.81 H new ATOM 0 HZ PHE A 25 1.378 -14.746 -5.112 1.00 2.40 H new ATOM 391 N GLU A 26 2.495 -9.627 -11.683 1.00 1.10 N ATOM 392 CA GLU A 26 2.013 -9.538 -13.102 1.00 1.79 C ATOM 393 C GLU A 26 1.628 -10.925 -13.652 1.00 1.64 C ATOM 394 O GLU A 26 0.895 -11.030 -14.615 1.00 2.74 O ATOM 395 CB GLU A 26 3.124 -8.946 -13.973 1.00 2.66 C ATOM 396 CG GLU A 26 2.950 -7.428 -14.067 1.00 3.72 C ATOM 397 CD GLU A 26 3.435 -6.942 -15.433 1.00 4.51 C ATOM 398 OE1 GLU A 26 3.052 -7.542 -16.424 1.00 5.02 O ATOM 399 OE2 GLU A 26 4.181 -5.977 -15.465 1.00 5.28 O ATOM 0 H GLU A 26 3.370 -9.136 -11.499 1.00 1.10 H new ATOM 0 HA GLU A 26 1.128 -8.902 -13.123 1.00 1.79 H new ATOM 0 HB2 GLU A 26 4.099 -9.185 -13.548 1.00 2.66 H new ATOM 0 HB3 GLU A 26 3.093 -9.388 -14.969 1.00 2.66 H new ATOM 0 HG2 GLU A 26 1.902 -7.162 -13.926 1.00 3.72 H new ATOM 0 HG3 GLU A 26 3.513 -6.937 -13.274 1.00 3.72 H new ATOM 406 N LYS A 27 2.116 -11.987 -13.059 1.00 1.27 N ATOM 407 CA LYS A 27 1.764 -13.346 -13.557 1.00 1.65 C ATOM 408 C LYS A 27 0.424 -13.787 -12.953 1.00 1.71 C ATOM 409 O LYS A 27 -0.448 -14.272 -13.649 1.00 2.00 O ATOM 410 CB LYS A 27 2.856 -14.337 -13.146 1.00 2.19 C ATOM 411 CG LYS A 27 3.985 -14.312 -14.178 1.00 3.27 C ATOM 412 CD LYS A 27 4.843 -15.571 -14.026 1.00 3.88 C ATOM 413 CE LYS A 27 5.837 -15.655 -15.186 1.00 5.09 C ATOM 414 NZ LYS A 27 6.639 -16.905 -15.061 1.00 5.70 N ATOM 0 H LYS A 27 2.741 -11.968 -12.253 1.00 1.27 H new ATOM 0 HA LYS A 27 1.681 -13.322 -14.644 1.00 1.65 H new ATOM 0 HB2 LYS A 27 3.244 -14.078 -12.161 1.00 2.19 H new ATOM 0 HB3 LYS A 27 2.440 -15.342 -13.071 1.00 2.19 H new ATOM 0 HG2 LYS A 27 3.571 -14.261 -15.185 1.00 3.27 H new ATOM 0 HG3 LYS A 27 4.599 -13.422 -14.040 1.00 3.27 H new ATOM 0 HD2 LYS A 27 5.377 -15.547 -13.076 1.00 3.88 H new ATOM 0 HD3 LYS A 27 4.208 -16.457 -14.012 1.00 3.88 H new ATOM 0 HE2 LYS A 27 5.305 -15.645 -16.137 1.00 5.09 H new ATOM 0 HE3 LYS A 27 6.495 -14.786 -15.180 1.00 5.09 H new ATOM 0 HZ1 LYS A 27 7.315 -16.964 -15.849 1.00 5.70 H new ATOM 0 HZ2 LYS A 27 7.157 -16.896 -14.160 1.00 5.70 H new ATOM 0 HZ3 LYS A 27 6.005 -17.729 -15.087 1.00 5.70 H new ATOM 428 N ASN A 28 0.265 -13.646 -11.657 1.00 1.70 N ATOM 429 CA ASN A 28 -1.008 -14.083 -10.998 1.00 2.04 C ATOM 430 C ASN A 28 -2.034 -12.938 -10.906 1.00 1.89 C ATOM 431 O ASN A 28 -3.063 -12.969 -11.554 1.00 2.53 O ATOM 432 CB ASN A 28 -0.691 -14.595 -9.587 1.00 2.37 C ATOM 433 CG ASN A 28 -1.562 -15.813 -9.274 1.00 3.08 C ATOM 434 OD1 ASN A 28 -1.813 -16.633 -10.135 1.00 4.19 O ATOM 435 ND2 ASN A 28 -2.038 -15.968 -8.069 1.00 3.21 N ATOM 0 H ASN A 28 0.962 -13.247 -11.028 1.00 1.70 H new ATOM 0 HA ASN A 28 -1.448 -14.873 -11.606 1.00 2.04 H new ATOM 0 HB2 ASN A 28 0.363 -14.861 -9.514 1.00 2.37 H new ATOM 0 HB3 ASN A 28 -0.872 -13.808 -8.855 1.00 2.37 H new ATOM 0 HD21 ASN A 28 -2.620 -16.777 -7.851 1.00 3.21 H new ATOM 0 HD22 ASN A 28 -1.828 -15.280 -7.345 1.00 3.21 H new ATOM 442 N VAL A 29 -1.782 -11.952 -10.074 1.00 1.73 N ATOM 443 CA VAL A 29 -2.766 -10.828 -9.896 1.00 2.13 C ATOM 444 C VAL A 29 -3.148 -10.199 -11.244 1.00 2.58 C ATOM 445 O VAL A 29 -4.193 -9.584 -11.361 1.00 3.66 O ATOM 446 CB VAL A 29 -2.177 -9.745 -8.968 1.00 1.68 C ATOM 447 CG1 VAL A 29 -3.219 -8.660 -8.715 1.00 2.30 C ATOM 448 CG2 VAL A 29 -1.808 -10.366 -7.618 1.00 1.62 C ATOM 0 H VAL A 29 -0.936 -11.876 -9.509 1.00 1.73 H new ATOM 0 HA VAL A 29 -3.666 -11.245 -9.445 1.00 2.13 H new ATOM 0 HB VAL A 29 -1.294 -9.320 -9.446 1.00 1.68 H new ATOM 0 HG11 VAL A 29 -2.799 -7.898 -8.059 1.00 2.30 H new ATOM 0 HG12 VAL A 29 -3.508 -8.205 -9.662 1.00 2.30 H new ATOM 0 HG13 VAL A 29 -4.096 -9.101 -8.242 1.00 2.30 H new ATOM 0 HG21 VAL A 29 -1.392 -9.598 -6.966 1.00 1.62 H new ATOM 0 HG22 VAL A 29 -2.700 -10.790 -7.157 1.00 1.62 H new ATOM 0 HG23 VAL A 29 -1.069 -11.153 -7.769 1.00 1.62 H new ATOM 496 N ILE A 33 -7.600 -7.931 -14.005 1.00 2.94 N ATOM 497 CA ILE A 33 -7.214 -7.105 -12.833 1.00 1.87 C ATOM 498 C ILE A 33 -8.474 -6.577 -12.117 1.00 2.34 C ATOM 499 O ILE A 33 -9.530 -6.431 -12.700 1.00 3.58 O ATOM 500 CB ILE A 33 -6.319 -5.949 -13.344 1.00 1.72 C ATOM 501 CG1 ILE A 33 -4.878 -6.449 -13.472 1.00 1.97 C ATOM 502 CG2 ILE A 33 -6.329 -4.757 -12.386 1.00 2.97 C ATOM 503 CD1 ILE A 33 -4.790 -7.501 -14.575 1.00 2.02 C ATOM 0 HA ILE A 33 -6.659 -7.697 -12.105 1.00 1.87 H new ATOM 0 HB ILE A 33 -6.713 -5.625 -14.307 1.00 1.72 H new ATOM 0 HG12 ILE A 33 -4.213 -5.615 -13.698 1.00 1.97 H new ATOM 0 HG13 ILE A 33 -4.546 -6.874 -12.525 1.00 1.97 H new ATOM 0 HG21 ILE A 33 -5.689 -3.968 -12.781 1.00 2.97 H new ATOM 0 HG22 ILE A 33 -7.347 -4.381 -12.283 1.00 2.97 H new ATOM 0 HG23 ILE A 33 -5.958 -5.071 -11.410 1.00 2.97 H new ATOM 0 HD11 ILE A 33 -3.762 -7.853 -14.661 1.00 2.02 H new ATOM 0 HD12 ILE A 33 -5.441 -8.340 -14.330 1.00 2.02 H new ATOM 0 HD13 ILE A 33 -5.104 -7.062 -15.522 1.00 2.02 H new ATOM 515 N HIS A 34 -8.333 -6.286 -10.856 1.00 2.11 N ATOM 516 CA HIS A 34 -9.473 -5.750 -10.049 1.00 2.48 C ATOM 517 C HIS A 34 -8.877 -4.959 -8.883 1.00 2.08 C ATOM 518 O HIS A 34 -9.272 -3.844 -8.601 1.00 2.30 O ATOM 519 CB HIS A 34 -10.391 -6.877 -9.496 1.00 3.14 C ATOM 520 CG HIS A 34 -9.932 -8.256 -9.910 1.00 2.96 C ATOM 521 ND1 HIS A 34 -8.631 -8.692 -9.720 1.00 3.34 N ATOM 522 CD2 HIS A 34 -10.600 -9.308 -10.483 1.00 3.38 C ATOM 523 CE1 HIS A 34 -8.558 -9.955 -10.170 1.00 3.63 C ATOM 524 NE2 HIS A 34 -9.731 -10.382 -10.645 1.00 3.68 N ATOM 0 H HIS A 34 -7.462 -6.397 -10.337 1.00 2.11 H new ATOM 0 HA HIS A 34 -10.094 -5.124 -10.689 1.00 2.48 H new ATOM 0 HB2 HIS A 34 -10.417 -6.818 -8.408 1.00 3.14 H new ATOM 0 HB3 HIS A 34 -11.410 -6.716 -9.848 1.00 3.14 H new ATOM 0 HD2 HIS A 34 -11.642 -9.303 -10.766 1.00 3.38 H new ATOM 0 HE1 HIS A 34 -7.659 -10.553 -10.150 1.00 3.63 H new ATOM 0 HE2 HIS A 34 -9.944 -11.298 -11.041 1.00 3.68 H new ATOM 532 N LYS A 35 -7.910 -5.536 -8.217 1.00 1.81 N ATOM 533 CA LYS A 35 -7.244 -4.846 -7.074 1.00 1.57 C ATOM 534 C LYS A 35 -5.763 -4.584 -7.413 1.00 1.30 C ATOM 535 O LYS A 35 -5.066 -3.910 -6.681 1.00 1.15 O ATOM 536 CB LYS A 35 -7.345 -5.707 -5.802 1.00 1.97 C ATOM 537 CG LYS A 35 -7.129 -7.190 -6.134 1.00 2.36 C ATOM 538 CD LYS A 35 -8.459 -7.819 -6.566 1.00 2.10 C ATOM 539 CE LYS A 35 -9.087 -8.559 -5.383 1.00 2.74 C ATOM 540 NZ LYS A 35 -8.620 -9.973 -5.377 1.00 3.64 N ATOM 0 H LYS A 35 -7.550 -6.468 -8.420 1.00 1.81 H new ATOM 0 HA LYS A 35 -7.745 -3.895 -6.896 1.00 1.57 H new ATOM 0 HB2 LYS A 35 -6.602 -5.380 -5.075 1.00 1.97 H new ATOM 0 HB3 LYS A 35 -8.323 -5.571 -5.341 1.00 1.97 H new ATOM 0 HG2 LYS A 35 -6.392 -7.291 -6.930 1.00 2.36 H new ATOM 0 HG3 LYS A 35 -6.733 -7.714 -5.264 1.00 2.36 H new ATOM 0 HD2 LYS A 35 -9.138 -7.046 -6.926 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -8.294 -8.509 -7.393 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -8.813 -8.070 -4.448 1.00 2.74 H new ATOM 0 HE3 LYS A 35 -10.174 -8.524 -5.454 1.00 2.74 H new ATOM 0 HZ1 LYS A 35 -9.047 -10.476 -4.573 1.00 3.64 H new ATOM 0 HZ2 LYS A 35 -8.903 -10.436 -6.264 1.00 3.64 H new ATOM 0 HZ3 LYS A 35 -7.584 -9.996 -5.289 1.00 3.64 H new ATOM 554 N TYR A 36 -5.274 -5.110 -8.521 1.00 1.41 N ATOM 555 CA TYR A 36 -3.847 -4.891 -8.920 1.00 1.25 C ATOM 556 C TYR A 36 -3.505 -3.392 -8.905 1.00 1.10 C ATOM 557 O TYR A 36 -2.605 -2.961 -8.209 1.00 1.17 O ATOM 558 CB TYR A 36 -3.648 -5.439 -10.339 1.00 1.34 C ATOM 559 CG TYR A 36 -2.194 -5.343 -10.737 1.00 1.58 C ATOM 560 CD1 TYR A 36 -1.672 -4.122 -11.178 1.00 1.59 C ATOM 561 CD2 TYR A 36 -1.373 -6.474 -10.669 1.00 3.12 C ATOM 562 CE1 TYR A 36 -0.326 -4.031 -11.551 1.00 1.74 C ATOM 563 CE2 TYR A 36 -0.026 -6.383 -11.043 1.00 3.42 C ATOM 564 CZ TYR A 36 0.497 -5.161 -11.483 1.00 2.23 C ATOM 565 OH TYR A 36 1.823 -5.071 -11.853 1.00 2.60 O ATOM 0 H TYR A 36 -5.812 -5.686 -9.168 1.00 1.41 H new ATOM 0 HA TYR A 36 -3.194 -5.404 -8.214 1.00 1.25 H new ATOM 0 HB2 TYR A 36 -3.977 -6.477 -10.385 1.00 1.34 H new ATOM 0 HB3 TYR A 36 -4.263 -4.878 -11.043 1.00 1.34 H new ATOM 0 HD1 TYR A 36 -2.307 -3.250 -11.231 1.00 1.59 H new ATOM 0 HD2 TYR A 36 -1.777 -7.416 -10.329 1.00 3.12 H new ATOM 0 HE1 TYR A 36 0.078 -3.089 -11.891 1.00 1.74 H new ATOM 0 HE2 TYR A 36 0.609 -7.255 -10.992 1.00 3.42 H new ATOM 0 HH TYR A 36 2.332 -5.789 -11.422 1.00 2.60 H new ATOM 575 N ASN A 37 -4.210 -2.603 -9.676 1.00 1.00 N ATOM 576 CA ASN A 37 -3.925 -1.134 -9.720 1.00 0.98 C ATOM 577 C ASN A 37 -4.131 -0.508 -8.334 1.00 0.75 C ATOM 578 O ASN A 37 -3.597 0.544 -8.041 1.00 0.87 O ATOM 579 CB ASN A 37 -4.855 -0.455 -10.734 1.00 1.12 C ATOM 580 CG ASN A 37 -6.306 -0.874 -10.478 1.00 2.42 C ATOM 581 OD1 ASN A 37 -6.665 -1.230 -9.374 1.00 3.90 O ATOM 582 ND2 ASN A 37 -7.163 -0.843 -11.462 1.00 3.14 N ATOM 0 H ASN A 37 -4.973 -2.912 -10.279 1.00 1.00 H new ATOM 0 HA ASN A 37 -2.888 -0.988 -10.023 1.00 0.98 H new ATOM 0 HB2 ASN A 37 -4.762 0.628 -10.657 1.00 1.12 H new ATOM 0 HB3 ASN A 37 -4.563 -0.728 -11.748 1.00 1.12 H new ATOM 0 HD21 ASN A 37 -8.132 -1.118 -11.303 1.00 3.14 H new ATOM 0 HD22 ASN A 37 -6.863 -0.544 -12.390 1.00 3.14 H new ATOM 589 N ALA A 38 -4.902 -1.141 -7.484 1.00 0.57 N ATOM 590 CA ALA A 38 -5.147 -0.582 -6.118 1.00 0.54 C ATOM 591 C ALA A 38 -3.819 -0.417 -5.368 1.00 0.47 C ATOM 592 O ALA A 38 -3.645 0.503 -4.591 1.00 0.48 O ATOM 593 CB ALA A 38 -6.047 -1.545 -5.338 1.00 0.69 C ATOM 0 H ALA A 38 -5.374 -2.024 -7.678 1.00 0.57 H new ATOM 0 HA ALA A 38 -5.628 0.392 -6.211 1.00 0.54 H new ATOM 0 HB1 ALA A 38 -6.230 -1.145 -4.341 1.00 0.69 H new ATOM 0 HB2 ALA A 38 -6.995 -1.662 -5.862 1.00 0.69 H new ATOM 0 HB3 ALA A 38 -5.556 -2.515 -5.255 1.00 0.69 H new ATOM 599 N TYR A 39 -2.890 -1.306 -5.595 1.00 0.51 N ATOM 600 CA TYR A 39 -1.566 -1.221 -4.893 1.00 0.55 C ATOM 601 C TYR A 39 -0.619 -0.311 -5.676 1.00 0.51 C ATOM 602 O TYR A 39 0.371 0.156 -5.150 1.00 0.52 O ATOM 603 CB TYR A 39 -0.909 -2.611 -4.769 1.00 0.72 C ATOM 604 CG TYR A 39 -1.953 -3.703 -4.756 1.00 0.76 C ATOM 605 CD1 TYR A 39 -2.897 -3.753 -3.727 1.00 1.90 C ATOM 606 CD2 TYR A 39 -1.975 -4.655 -5.778 1.00 1.41 C ATOM 607 CE1 TYR A 39 -3.864 -4.760 -3.720 1.00 1.93 C ATOM 608 CE2 TYR A 39 -2.941 -5.662 -5.771 1.00 1.43 C ATOM 609 CZ TYR A 39 -3.886 -5.716 -4.742 1.00 0.86 C ATOM 610 OH TYR A 39 -4.835 -6.714 -4.729 1.00 0.94 O ATOM 0 H TYR A 39 -2.987 -2.092 -6.238 1.00 0.51 H new ATOM 0 HA TYR A 39 -1.747 -0.819 -3.896 1.00 0.55 H new ATOM 0 HB2 TYR A 39 -0.223 -2.769 -5.601 1.00 0.72 H new ATOM 0 HB3 TYR A 39 -0.317 -2.657 -3.855 1.00 0.72 H new ATOM 0 HD1 TYR A 39 -2.879 -3.015 -2.939 1.00 1.90 H new ATOM 0 HD2 TYR A 39 -1.245 -4.612 -6.573 1.00 1.41 H new ATOM 0 HE1 TYR A 39 -4.595 -4.801 -2.926 1.00 1.93 H new ATOM 0 HE2 TYR A 39 -2.959 -6.399 -6.560 1.00 1.43 H new ATOM 0 HH TYR A 39 -5.250 -6.760 -3.842 1.00 0.94 H new ATOM 620 N ARG A 40 -0.900 -0.069 -6.930 1.00 0.54 N ATOM 621 CA ARG A 40 -0.010 0.800 -7.744 1.00 0.58 C ATOM 622 C ARG A 40 -0.178 2.258 -7.304 1.00 0.56 C ATOM 623 O ARG A 40 0.786 2.948 -7.026 1.00 0.66 O ATOM 624 CB ARG A 40 -0.391 0.648 -9.215 1.00 0.67 C ATOM 625 CG ARG A 40 0.735 1.198 -10.096 1.00 0.87 C ATOM 626 CD ARG A 40 1.917 0.223 -10.095 1.00 1.38 C ATOM 627 NE ARG A 40 2.988 0.720 -9.163 1.00 2.69 N ATOM 628 CZ ARG A 40 3.503 1.928 -9.262 1.00 3.04 C ATOM 629 NH1 ARG A 40 3.249 2.699 -10.292 1.00 2.78 N ATOM 630 NH2 ARG A 40 4.330 2.346 -8.342 1.00 4.78 N ATOM 0 H ARG A 40 -1.712 -0.439 -7.424 1.00 0.54 H new ATOM 0 HA ARG A 40 1.031 0.509 -7.604 1.00 0.58 H new ATOM 0 HB2 ARG A 40 -0.570 -0.402 -9.448 1.00 0.67 H new ATOM 0 HB3 ARG A 40 -1.319 1.182 -9.418 1.00 0.67 H new ATOM 0 HG2 ARG A 40 0.374 1.345 -11.114 1.00 0.87 H new ATOM 0 HG3 ARG A 40 1.055 2.172 -9.727 1.00 0.87 H new ATOM 0 HD2 ARG A 40 1.583 -0.767 -9.785 1.00 1.38 H new ATOM 0 HD3 ARG A 40 2.318 0.123 -11.104 1.00 1.38 H new ATOM 0 HE ARG A 40 3.327 0.099 -8.428 1.00 2.69 H new ATOM 0 HH11 ARG A 40 2.640 2.367 -11.040 1.00 2.78 H new ATOM 0 HH12 ARG A 40 3.660 3.631 -10.345 1.00 2.78 H new ATOM 0 HH21 ARG A 40 4.570 1.739 -7.558 1.00 4.78 H new ATOM 0 HH22 ARG A 40 4.736 3.280 -8.407 1.00 4.78 H new ATOM 644 N LYS A 41 -1.398 2.727 -7.235 1.00 0.55 N ATOM 645 CA LYS A 41 -1.642 4.138 -6.812 1.00 0.64 C ATOM 646 C LYS A 41 -1.372 4.280 -5.312 1.00 0.55 C ATOM 647 O LYS A 41 -0.854 5.286 -4.861 1.00 0.54 O ATOM 648 CB LYS A 41 -3.095 4.513 -7.107 1.00 0.78 C ATOM 649 CG LYS A 41 -3.177 5.999 -7.467 1.00 1.56 C ATOM 650 CD LYS A 41 -4.623 6.478 -7.332 1.00 1.89 C ATOM 651 CE LYS A 41 -4.804 7.782 -8.112 1.00 2.88 C ATOM 652 NZ LYS A 41 -4.172 8.904 -7.361 1.00 4.35 N ATOM 0 H LYS A 41 -2.238 2.191 -7.454 1.00 0.55 H new ATOM 0 HA LYS A 41 -0.975 4.801 -7.363 1.00 0.64 H new ATOM 0 HB2 LYS A 41 -3.478 3.907 -7.928 1.00 0.78 H new ATOM 0 HB3 LYS A 41 -3.719 4.304 -6.238 1.00 0.78 H new ATOM 0 HG2 LYS A 41 -2.528 6.579 -6.811 1.00 1.56 H new ATOM 0 HG3 LYS A 41 -2.824 6.157 -8.486 1.00 1.56 H new ATOM 0 HD2 LYS A 41 -5.306 5.718 -7.711 1.00 1.89 H new ATOM 0 HD3 LYS A 41 -4.869 6.633 -6.282 1.00 1.89 H new ATOM 0 HE2 LYS A 41 -4.353 7.692 -9.100 1.00 2.88 H new ATOM 0 HE3 LYS A 41 -5.865 7.983 -8.263 1.00 2.88 H new ATOM 0 HZ1 LYS A 41 -4.295 9.790 -7.892 1.00 4.35 H new ATOM 0 HZ2 LYS A 41 -4.622 8.994 -6.428 1.00 4.35 H new ATOM 0 HZ3 LYS A 41 -3.157 8.712 -7.239 1.00 4.35 H new ATOM 666 N ALA A 42 -1.721 3.284 -4.533 1.00 0.53 N ATOM 667 CA ALA A 42 -1.488 3.364 -3.058 1.00 0.52 C ATOM 668 C ALA A 42 0.006 3.523 -2.778 1.00 0.52 C ATOM 669 O ALA A 42 0.417 4.450 -2.125 1.00 0.81 O ATOM 670 CB ALA A 42 -1.991 2.089 -2.376 1.00 0.56 C ATOM 0 H ALA A 42 -2.157 2.420 -4.856 1.00 0.53 H new ATOM 0 HA ALA A 42 -2.030 4.224 -2.665 1.00 0.52 H new ATOM 0 HB1 ALA A 42 -1.817 2.158 -1.302 1.00 0.56 H new ATOM 0 HB2 ALA A 42 -3.058 1.973 -2.563 1.00 0.56 H new ATOM 0 HB3 ALA A 42 -1.457 1.227 -2.776 1.00 0.56 H new ATOM 676 N ALA A 43 0.812 2.615 -3.262 1.00 0.54 N ATOM 677 CA ALA A 43 2.288 2.690 -3.018 1.00 0.63 C ATOM 678 C ALA A 43 2.852 4.038 -3.484 1.00 0.60 C ATOM 679 O ALA A 43 3.823 4.529 -2.938 1.00 0.67 O ATOM 680 CB ALA A 43 2.980 1.554 -3.780 1.00 0.79 C ATOM 0 H ALA A 43 0.511 1.817 -3.821 1.00 0.54 H new ATOM 0 HA ALA A 43 2.473 2.593 -1.948 1.00 0.63 H new ATOM 0 HB1 ALA A 43 4.055 1.602 -3.607 1.00 0.79 H new ATOM 0 HB2 ALA A 43 2.599 0.595 -3.429 1.00 0.79 H new ATOM 0 HB3 ALA A 43 2.779 1.656 -4.846 1.00 0.79 H new ATOM 686 N SER A 44 2.265 4.631 -4.491 1.00 0.59 N ATOM 687 CA SER A 44 2.780 5.940 -4.996 1.00 0.62 C ATOM 688 C SER A 44 2.599 7.032 -3.936 1.00 0.52 C ATOM 689 O SER A 44 3.406 7.937 -3.827 1.00 0.54 O ATOM 690 CB SER A 44 2.011 6.330 -6.259 1.00 0.73 C ATOM 691 OG SER A 44 2.692 5.822 -7.400 1.00 1.84 O ATOM 0 H SER A 44 1.451 4.266 -4.986 1.00 0.59 H new ATOM 0 HA SER A 44 3.842 5.839 -5.220 1.00 0.62 H new ATOM 0 HB2 SER A 44 0.997 5.931 -6.219 1.00 0.73 H new ATOM 0 HB3 SER A 44 1.925 7.415 -6.326 1.00 0.73 H new ATOM 0 HG SER A 44 2.201 6.069 -8.211 1.00 1.84 H new ATOM 697 N VAL A 45 1.535 6.972 -3.174 1.00 0.49 N ATOM 698 CA VAL A 45 1.283 8.026 -2.141 1.00 0.48 C ATOM 699 C VAL A 45 1.916 7.654 -0.785 1.00 0.50 C ATOM 700 O VAL A 45 2.189 8.528 0.018 1.00 0.68 O ATOM 701 CB VAL A 45 -0.236 8.208 -1.978 1.00 0.56 C ATOM 702 CG1 VAL A 45 -0.870 6.877 -1.576 1.00 0.57 C ATOM 703 CG2 VAL A 45 -0.537 9.258 -0.899 1.00 0.61 C ATOM 0 H VAL A 45 0.829 6.238 -3.222 1.00 0.49 H new ATOM 0 HA VAL A 45 1.743 8.957 -2.473 1.00 0.48 H new ATOM 0 HB VAL A 45 -0.652 8.545 -2.928 1.00 0.56 H new ATOM 0 HG11 VAL A 45 -1.946 7.007 -1.461 1.00 0.57 H new ATOM 0 HG12 VAL A 45 -0.675 6.133 -2.348 1.00 0.57 H new ATOM 0 HG13 VAL A 45 -0.442 6.541 -0.632 1.00 0.57 H new ATOM 0 HG21 VAL A 45 -1.616 9.375 -0.796 1.00 0.61 H new ATOM 0 HG22 VAL A 45 -0.115 8.934 0.052 1.00 0.61 H new ATOM 0 HG23 VAL A 45 -0.094 10.212 -1.186 1.00 0.61 H new ATOM 713 N ILE A 46 2.142 6.390 -0.506 1.00 0.53 N ATOM 714 CA ILE A 46 2.744 6.028 0.827 1.00 0.72 C ATOM 715 C ILE A 46 4.276 5.970 0.714 1.00 0.58 C ATOM 716 O ILE A 46 4.966 5.941 1.714 1.00 0.78 O ATOM 717 CB ILE A 46 2.211 4.672 1.403 1.00 1.13 C ATOM 718 CG1 ILE A 46 1.248 3.970 0.413 1.00 1.09 C ATOM 719 CG2 ILE A 46 1.469 4.973 2.717 1.00 2.94 C ATOM 720 CD1 ILE A 46 0.514 2.775 1.046 1.00 1.51 C ATOM 0 H ILE A 46 1.942 5.606 -1.127 1.00 0.53 H new ATOM 0 HA ILE A 46 2.441 6.810 1.523 1.00 0.72 H new ATOM 0 HB ILE A 46 3.053 4.001 1.571 1.00 1.13 H new ATOM 0 HG12 ILE A 46 0.515 4.692 0.052 1.00 1.09 H new ATOM 0 HG13 ILE A 46 1.812 3.627 -0.454 1.00 1.09 H new ATOM 0 HG21 ILE A 46 1.087 4.044 3.140 1.00 2.94 H new ATOM 0 HG22 ILE A 46 2.156 5.438 3.424 1.00 2.94 H new ATOM 0 HG23 ILE A 46 0.638 5.650 2.519 1.00 2.94 H new ATOM 0 HD11 ILE A 46 -0.147 2.321 0.307 1.00 1.51 H new ATOM 0 HD12 ILE A 46 1.242 2.037 1.383 1.00 1.51 H new ATOM 0 HD13 ILE A 46 -0.074 3.119 1.897 1.00 1.51 H new ATOM 732 N ALA A 47 4.816 5.949 -0.483 1.00 0.69 N ATOM 733 CA ALA A 47 6.302 5.884 -0.636 1.00 0.59 C ATOM 734 C ALA A 47 6.917 7.280 -0.488 1.00 0.59 C ATOM 735 O ALA A 47 7.871 7.462 0.247 1.00 0.67 O ATOM 736 CB ALA A 47 6.647 5.312 -2.011 1.00 0.62 C ATOM 0 H ALA A 47 4.291 5.974 -1.357 1.00 0.69 H new ATOM 0 HA ALA A 47 6.710 5.239 0.143 1.00 0.59 H new ATOM 0 HB1 ALA A 47 7.730 5.264 -2.124 1.00 0.62 H new ATOM 0 HB2 ALA A 47 6.228 4.310 -2.104 1.00 0.62 H new ATOM 0 HB3 ALA A 47 6.229 5.953 -2.787 1.00 0.62 H new ATOM 742 N LYS A 48 6.383 8.263 -1.169 1.00 0.68 N ATOM 743 CA LYS A 48 6.944 9.644 -1.053 1.00 0.87 C ATOM 744 C LYS A 48 6.645 10.172 0.349 1.00 0.93 C ATOM 745 O LYS A 48 7.536 10.544 1.090 1.00 1.04 O ATOM 746 CB LYS A 48 6.294 10.553 -2.100 1.00 1.13 C ATOM 747 CG LYS A 48 7.222 10.689 -3.309 1.00 1.99 C ATOM 748 CD LYS A 48 8.106 11.925 -3.137 1.00 3.21 C ATOM 749 CE LYS A 48 8.846 12.211 -4.446 1.00 3.80 C ATOM 750 NZ LYS A 48 9.209 13.655 -4.506 1.00 4.66 N ATOM 0 H LYS A 48 5.586 8.170 -1.798 1.00 0.68 H new ATOM 0 HA LYS A 48 8.021 9.627 -1.222 1.00 0.87 H new ATOM 0 HB2 LYS A 48 5.334 10.139 -2.410 1.00 1.13 H new ATOM 0 HB3 LYS A 48 6.094 11.535 -1.670 1.00 1.13 H new ATOM 0 HG2 LYS A 48 7.841 9.797 -3.408 1.00 1.99 H new ATOM 0 HG3 LYS A 48 6.635 10.773 -4.224 1.00 1.99 H new ATOM 0 HD2 LYS A 48 7.497 12.784 -2.856 1.00 3.21 H new ATOM 0 HD3 LYS A 48 8.821 11.764 -2.330 1.00 3.21 H new ATOM 0 HE2 LYS A 48 9.744 11.596 -4.510 1.00 3.80 H new ATOM 0 HE3 LYS A 48 8.218 11.947 -5.297 1.00 3.80 H new ATOM 0 HZ1 LYS A 48 9.712 13.850 -5.395 1.00 4.66 H new ATOM 0 HZ2 LYS A 48 8.345 14.232 -4.463 1.00 4.66 H new ATOM 0 HZ3 LYS A 48 9.824 13.892 -3.701 1.00 4.66 H new ATOM 764 N TYR A 49 5.395 10.176 0.724 1.00 1.27 N ATOM 765 CA TYR A 49 5.008 10.640 2.084 1.00 1.55 C ATOM 766 C TYR A 49 5.577 9.613 3.092 1.00 1.10 C ATOM 767 O TYR A 49 5.550 8.444 2.794 1.00 1.40 O ATOM 768 CB TYR A 49 3.454 10.718 2.125 1.00 2.50 C ATOM 769 CG TYR A 49 2.876 10.208 3.434 1.00 1.61 C ATOM 770 CD1 TYR A 49 2.950 10.998 4.569 1.00 2.57 C ATOM 771 CD2 TYR A 49 2.277 8.954 3.500 1.00 1.60 C ATOM 772 CE1 TYR A 49 2.430 10.553 5.780 1.00 2.51 C ATOM 773 CE2 TYR A 49 1.749 8.498 4.709 1.00 1.59 C ATOM 774 CZ TYR A 49 1.823 9.297 5.854 1.00 1.49 C ATOM 775 OH TYR A 49 1.303 8.847 7.051 1.00 2.21 O ATOM 0 H TYR A 49 4.617 9.874 0.138 1.00 1.27 H new ATOM 0 HA TYR A 49 5.402 11.625 2.335 1.00 1.55 H new ATOM 0 HB2 TYR A 49 3.142 11.751 1.973 1.00 2.50 H new ATOM 0 HB3 TYR A 49 3.043 10.136 1.300 1.00 2.50 H new ATOM 0 HD1 TYR A 49 3.417 11.970 4.513 1.00 2.57 H new ATOM 0 HD2 TYR A 49 2.221 8.334 2.617 1.00 1.60 H new ATOM 0 HE1 TYR A 49 2.495 11.176 6.660 1.00 2.51 H new ATOM 0 HE2 TYR A 49 1.282 7.525 4.760 1.00 1.59 H new ATOM 0 HH TYR A 49 0.917 7.955 6.925 1.00 2.21 H new ATOM 785 N PRO A 50 6.079 10.061 4.244 1.00 1.10 N ATOM 786 CA PRO A 50 6.637 9.138 5.255 1.00 1.02 C ATOM 787 C PRO A 50 5.536 8.229 5.819 1.00 2.02 C ATOM 788 O PRO A 50 4.981 8.478 6.868 1.00 3.72 O ATOM 789 CB PRO A 50 7.217 10.046 6.350 1.00 1.12 C ATOM 790 CG PRO A 50 7.016 11.511 5.896 1.00 1.88 C ATOM 791 CD PRO A 50 6.155 11.487 4.627 1.00 1.85 C ATOM 0 HA PRO A 50 7.396 8.478 4.835 1.00 1.02 H new ATOM 0 HB2 PRO A 50 6.716 9.867 7.301 1.00 1.12 H new ATOM 0 HB3 PRO A 50 8.275 9.834 6.503 1.00 1.12 H new ATOM 0 HG2 PRO A 50 6.528 12.091 6.679 1.00 1.88 H new ATOM 0 HG3 PRO A 50 7.977 11.986 5.698 1.00 1.88 H new ATOM 0 HD2 PRO A 50 5.163 11.899 4.815 1.00 1.85 H new ATOM 0 HD3 PRO A 50 6.604 12.085 3.834 1.00 1.85 H new ATOM 799 N HIS A 51 5.233 7.186 5.099 1.00 1.27 N ATOM 800 CA HIS A 51 4.184 6.199 5.497 1.00 2.23 C ATOM 801 C HIS A 51 4.380 5.715 6.958 1.00 1.98 C ATOM 802 O HIS A 51 4.102 6.450 7.883 1.00 2.60 O ATOM 803 CB HIS A 51 4.218 5.020 4.495 1.00 3.15 C ATOM 804 CG HIS A 51 5.647 4.612 4.192 1.00 2.56 C ATOM 805 ND1 HIS A 51 6.691 4.876 5.067 1.00 2.78 N ATOM 806 CD2 HIS A 51 6.215 3.971 3.118 1.00 3.03 C ATOM 807 CE1 HIS A 51 7.819 4.399 4.509 1.00 2.94 C ATOM 808 NE2 HIS A 51 7.585 3.837 3.321 1.00 3.12 N ATOM 0 H HIS A 51 5.688 6.967 4.213 1.00 1.27 H new ATOM 0 HA HIS A 51 3.204 6.675 5.465 1.00 2.23 H new ATOM 0 HB2 HIS A 51 3.672 4.171 4.907 1.00 3.15 H new ATOM 0 HB3 HIS A 51 3.713 5.306 3.572 1.00 3.15 H new ATOM 0 HD2 HIS A 51 5.679 3.623 2.247 1.00 3.03 H new ATOM 0 HE1 HIS A 51 8.795 4.463 4.967 1.00 2.94 H new ATOM 0 HE2 HIS A 51 8.264 3.403 2.696 1.00 3.12 H new ATOM 816 N LYS A 52 4.830 4.483 7.179 1.00 1.43 N ATOM 817 CA LYS A 52 5.024 3.932 8.569 1.00 1.29 C ATOM 818 C LYS A 52 3.877 4.353 9.501 1.00 1.25 C ATOM 819 O LYS A 52 3.988 5.306 10.249 1.00 1.91 O ATOM 820 CB LYS A 52 6.372 4.392 9.151 1.00 1.60 C ATOM 821 CG LYS A 52 6.555 5.903 8.982 1.00 3.38 C ATOM 822 CD LYS A 52 7.838 6.341 9.690 1.00 3.68 C ATOM 823 CE LYS A 52 8.469 7.507 8.927 1.00 5.49 C ATOM 824 NZ LYS A 52 7.989 8.795 9.501 1.00 6.49 N ATOM 0 H LYS A 52 5.074 3.829 6.435 1.00 1.43 H new ATOM 0 HA LYS A 52 5.023 2.844 8.496 1.00 1.29 H new ATOM 0 HB2 LYS A 52 6.424 4.132 10.208 1.00 1.60 H new ATOM 0 HB3 LYS A 52 7.186 3.865 8.653 1.00 1.60 H new ATOM 0 HG2 LYS A 52 6.605 6.158 7.924 1.00 3.38 H new ATOM 0 HG3 LYS A 52 5.698 6.433 9.397 1.00 3.38 H new ATOM 0 HD2 LYS A 52 7.617 6.640 10.715 1.00 3.68 H new ATOM 0 HD3 LYS A 52 8.538 5.507 9.746 1.00 3.68 H new ATOM 0 HE2 LYS A 52 9.556 7.451 8.990 1.00 5.49 H new ATOM 0 HE3 LYS A 52 8.208 7.448 7.870 1.00 5.49 H new ATOM 0 HZ1 LYS A 52 8.418 9.588 8.982 1.00 6.49 H new ATOM 0 HZ2 LYS A 52 6.954 8.847 9.419 1.00 6.49 H new ATOM 0 HZ3 LYS A 52 8.260 8.851 10.504 1.00 6.49 H new ATOM 838 N ILE A 53 2.772 3.654 9.444 1.00 1.49 N ATOM 839 CA ILE A 53 1.608 4.018 10.307 1.00 1.72 C ATOM 840 C ILE A 53 1.222 2.834 11.198 1.00 1.93 C ATOM 841 O ILE A 53 1.207 1.698 10.765 1.00 2.14 O ATOM 842 CB ILE A 53 0.426 4.401 9.412 1.00 1.76 C ATOM 843 CG1 ILE A 53 0.104 3.240 8.463 1.00 2.07 C ATOM 844 CG2 ILE A 53 0.794 5.638 8.591 1.00 1.75 C ATOM 845 CD1 ILE A 53 -1.160 3.566 7.663 1.00 2.52 C ATOM 0 H ILE A 53 2.626 2.847 8.837 1.00 1.49 H new ATOM 0 HA ILE A 53 1.877 4.860 10.944 1.00 1.72 H new ATOM 0 HB ILE A 53 -0.445 4.616 10.031 1.00 1.76 H new ATOM 0 HG12 ILE A 53 0.941 3.068 7.786 1.00 2.07 H new ATOM 0 HG13 ILE A 53 -0.040 2.321 9.032 1.00 2.07 H new ATOM 0 HG21 ILE A 53 -0.045 5.914 7.952 1.00 1.75 H new ATOM 0 HG22 ILE A 53 1.026 6.465 9.263 1.00 1.75 H new ATOM 0 HG23 ILE A 53 1.664 5.418 7.972 1.00 1.75 H new ATOM 0 HD11 ILE A 53 -1.387 2.740 6.989 1.00 2.52 H new ATOM 0 HD12 ILE A 53 -1.995 3.716 8.347 1.00 2.52 H new ATOM 0 HD13 ILE A 53 -0.999 4.474 7.082 1.00 2.52 H new ATOM 857 N LYS A 54 0.905 3.097 12.440 1.00 2.16 N ATOM 858 CA LYS A 54 0.512 1.997 13.368 1.00 2.51 C ATOM 859 C LYS A 54 -0.965 1.652 13.154 1.00 2.59 C ATOM 860 O LYS A 54 -1.384 0.529 13.366 1.00 3.12 O ATOM 861 CB LYS A 54 0.729 2.449 14.816 1.00 2.97 C ATOM 862 CG LYS A 54 2.071 1.916 15.326 1.00 3.56 C ATOM 863 CD LYS A 54 3.150 2.987 15.150 1.00 3.66 C ATOM 864 CE LYS A 54 4.478 2.476 15.713 1.00 4.86 C ATOM 865 NZ LYS A 54 5.220 3.605 16.342 1.00 4.96 N ATOM 0 H LYS A 54 0.902 4.030 12.852 1.00 2.16 H new ATOM 0 HA LYS A 54 1.122 1.116 13.168 1.00 2.51 H new ATOM 0 HB2 LYS A 54 0.713 3.537 14.874 1.00 2.97 H new ATOM 0 HB3 LYS A 54 -0.082 2.084 15.447 1.00 2.97 H new ATOM 0 HG2 LYS A 54 1.988 1.639 16.377 1.00 3.56 H new ATOM 0 HG3 LYS A 54 2.347 1.014 14.779 1.00 3.56 H new ATOM 0 HD2 LYS A 54 3.262 3.234 14.094 1.00 3.66 H new ATOM 0 HD3 LYS A 54 2.855 3.903 15.662 1.00 3.66 H new ATOM 0 HE2 LYS A 54 4.296 1.692 16.448 1.00 4.86 H new ATOM 0 HE3 LYS A 54 5.076 2.033 14.917 1.00 4.86 H new ATOM 0 HZ1 LYS A 54 6.122 3.257 16.724 1.00 4.96 H new ATOM 0 HZ2 LYS A 54 5.406 4.338 15.629 1.00 4.96 H new ATOM 0 HZ3 LYS A 54 4.650 4.008 17.113 1.00 4.96 H new ATOM 879 N SER A 55 -1.755 2.611 12.735 1.00 2.32 N ATOM 880 CA SER A 55 -3.206 2.347 12.506 1.00 2.50 C ATOM 881 C SER A 55 -3.477 2.232 11.004 1.00 2.19 C ATOM 882 O SER A 55 -2.565 2.118 10.207 1.00 2.56 O ATOM 883 CB SER A 55 -4.031 3.497 13.085 1.00 2.73 C ATOM 884 OG SER A 55 -3.407 3.971 14.272 1.00 2.89 O ATOM 0 H SER A 55 -1.455 3.566 12.542 1.00 2.32 H new ATOM 0 HA SER A 55 -3.485 1.415 12.997 1.00 2.50 H new ATOM 0 HB2 SER A 55 -4.113 4.304 12.357 1.00 2.73 H new ATOM 0 HB3 SER A 55 -5.044 3.159 13.303 1.00 2.73 H new ATOM 0 HG SER A 55 -3.932 4.709 14.645 1.00 2.89 H new ATOM 890 N GLY A 56 -4.726 2.259 10.615 1.00 2.25 N ATOM 891 CA GLY A 56 -5.071 2.150 9.166 1.00 2.13 C ATOM 892 C GLY A 56 -5.715 3.453 8.677 1.00 1.80 C ATOM 893 O GLY A 56 -5.679 3.763 7.502 1.00 1.72 O ATOM 0 H GLY A 56 -5.525 2.352 11.242 1.00 2.25 H new ATOM 0 HA2 GLY A 56 -4.173 1.939 8.585 1.00 2.13 H new ATOM 0 HA3 GLY A 56 -5.755 1.316 9.009 1.00 2.13 H new ATOM 897 N ALA A 57 -6.307 4.215 9.566 1.00 1.89 N ATOM 898 CA ALA A 57 -6.959 5.496 9.153 1.00 1.68 C ATOM 899 C ALA A 57 -5.937 6.419 8.477 1.00 1.29 C ATOM 900 O ALA A 57 -6.294 7.275 7.689 1.00 1.16 O ATOM 901 CB ALA A 57 -7.533 6.193 10.389 1.00 1.83 C ATOM 0 H ALA A 57 -6.366 4.003 10.562 1.00 1.89 H new ATOM 0 HA ALA A 57 -7.759 5.276 8.446 1.00 1.68 H new ATOM 0 HB1 ALA A 57 -8.009 7.127 10.092 1.00 1.83 H new ATOM 0 HB2 ALA A 57 -8.270 5.545 10.863 1.00 1.83 H new ATOM 0 HB3 ALA A 57 -6.729 6.404 11.094 1.00 1.83 H new ATOM 907 N GLU A 58 -4.673 6.252 8.780 1.00 1.23 N ATOM 908 CA GLU A 58 -3.628 7.120 8.157 1.00 0.99 C ATOM 909 C GLU A 58 -3.622 6.905 6.641 1.00 0.72 C ATOM 910 O GLU A 58 -3.623 7.848 5.873 1.00 0.68 O ATOM 911 CB GLU A 58 -2.258 6.757 8.731 1.00 1.23 C ATOM 912 CG GLU A 58 -2.235 7.074 10.228 1.00 2.15 C ATOM 913 CD GLU A 58 -0.806 7.411 10.658 1.00 2.27 C ATOM 914 OE1 GLU A 58 -0.328 8.467 10.279 1.00 2.51 O ATOM 915 OE2 GLU A 58 -0.213 6.606 11.358 1.00 3.38 O ATOM 0 H GLU A 58 -4.320 5.552 9.432 1.00 1.23 H new ATOM 0 HA GLU A 58 -3.847 8.166 8.373 1.00 0.99 H new ATOM 0 HB2 GLU A 58 -2.052 5.699 8.569 1.00 1.23 H new ATOM 0 HB3 GLU A 58 -1.476 7.316 8.217 1.00 1.23 H new ATOM 0 HG2 GLU A 58 -2.898 7.912 10.443 1.00 2.15 H new ATOM 0 HG3 GLU A 58 -2.605 6.221 10.797 1.00 2.15 H new ATOM 922 N ALA A 59 -3.625 5.671 6.206 1.00 0.74 N ATOM 923 CA ALA A 59 -3.625 5.389 4.737 1.00 0.75 C ATOM 924 C ALA A 59 -4.868 6.012 4.083 1.00 0.87 C ATOM 925 O ALA A 59 -4.905 6.220 2.885 1.00 0.97 O ATOM 926 CB ALA A 59 -3.637 3.876 4.513 1.00 1.02 C ATOM 0 H ALA A 59 -3.627 4.845 6.805 1.00 0.74 H new ATOM 0 HA ALA A 59 -2.731 5.822 4.288 1.00 0.75 H new ATOM 0 HB1 ALA A 59 -3.637 3.667 3.443 1.00 1.02 H new ATOM 0 HB2 ALA A 59 -2.751 3.434 4.969 1.00 1.02 H new ATOM 0 HB3 ALA A 59 -4.531 3.448 4.967 1.00 1.02 H new ATOM 932 N LYS A 60 -5.888 6.301 4.857 1.00 0.98 N ATOM 933 CA LYS A 60 -7.129 6.899 4.281 1.00 1.20 C ATOM 934 C LYS A 60 -6.958 8.411 4.099 1.00 1.05 C ATOM 935 O LYS A 60 -7.453 8.982 3.145 1.00 1.26 O ATOM 936 CB LYS A 60 -8.303 6.632 5.224 1.00 1.43 C ATOM 937 CG LYS A 60 -9.618 6.935 4.503 1.00 2.50 C ATOM 938 CD LYS A 60 -10.739 6.087 5.108 1.00 2.63 C ATOM 939 CE LYS A 60 -10.871 4.780 4.324 1.00 3.43 C ATOM 940 NZ LYS A 60 -11.883 4.948 3.244 1.00 4.95 N ATOM 0 H LYS A 60 -5.912 6.147 5.865 1.00 0.98 H new ATOM 0 HA LYS A 60 -7.322 6.446 3.308 1.00 1.20 H new ATOM 0 HB2 LYS A 60 -8.288 5.593 5.554 1.00 1.43 H new ATOM 0 HB3 LYS A 60 -8.214 7.252 6.116 1.00 1.43 H new ATOM 0 HG2 LYS A 60 -9.859 7.994 4.594 1.00 2.50 H new ATOM 0 HG3 LYS A 60 -9.519 6.721 3.439 1.00 2.50 H new ATOM 0 HD2 LYS A 60 -10.524 5.875 6.155 1.00 2.63 H new ATOM 0 HD3 LYS A 60 -11.680 6.636 5.081 1.00 2.63 H new ATOM 0 HE2 LYS A 60 -9.908 4.502 3.895 1.00 3.43 H new ATOM 0 HE3 LYS A 60 -11.167 3.971 4.992 1.00 3.43 H new ATOM 0 HZ1 LYS A 60 -11.973 4.059 2.711 1.00 4.95 H new ATOM 0 HZ2 LYS A 60 -12.802 5.194 3.664 1.00 4.95 H new ATOM 0 HZ3 LYS A 60 -11.582 5.708 2.601 1.00 4.95 H new ATOM 954 N LYS A 61 -6.275 9.068 5.007 1.00 0.85 N ATOM 955 CA LYS A 61 -6.093 10.546 4.880 1.00 0.95 C ATOM 956 C LYS A 61 -5.302 10.860 3.599 1.00 1.04 C ATOM 957 O LYS A 61 -5.547 11.850 2.937 1.00 1.22 O ATOM 958 CB LYS A 61 -5.373 11.099 6.138 1.00 0.99 C ATOM 959 CG LYS A 61 -3.845 10.938 6.039 1.00 1.22 C ATOM 960 CD LYS A 61 -3.227 10.914 7.435 1.00 1.99 C ATOM 961 CE LYS A 61 -1.719 10.691 7.312 1.00 2.92 C ATOM 962 NZ LYS A 61 -1.069 10.942 8.630 1.00 4.17 N ATOM 0 H LYS A 61 -5.838 8.645 5.826 1.00 0.85 H new ATOM 0 HA LYS A 61 -7.066 11.032 4.809 1.00 0.95 H new ATOM 0 HB2 LYS A 61 -5.620 12.153 6.264 1.00 0.99 H new ATOM 0 HB3 LYS A 61 -5.737 10.578 7.024 1.00 0.99 H new ATOM 0 HG2 LYS A 61 -3.602 10.016 5.510 1.00 1.22 H new ATOM 0 HG3 LYS A 61 -3.422 11.759 5.460 1.00 1.22 H new ATOM 0 HD2 LYS A 61 -3.427 11.853 7.951 1.00 1.99 H new ATOM 0 HD3 LYS A 61 -3.677 10.120 8.032 1.00 1.99 H new ATOM 0 HE2 LYS A 61 -1.517 9.671 6.984 1.00 2.92 H new ATOM 0 HE3 LYS A 61 -1.303 11.357 6.557 1.00 2.92 H new ATOM 0 HZ1 LYS A 61 -0.179 11.461 8.485 1.00 4.17 H new ATOM 0 HZ2 LYS A 61 -1.705 11.506 9.229 1.00 4.17 H new ATOM 0 HZ3 LYS A 61 -0.869 10.034 9.097 1.00 4.17 H new ATOM 976 N LEU A 62 -4.355 10.021 3.258 1.00 1.05 N ATOM 977 CA LEU A 62 -3.540 10.263 2.030 1.00 1.29 C ATOM 978 C LEU A 62 -4.349 9.822 0.791 1.00 1.23 C ATOM 979 O LEU A 62 -4.624 8.648 0.647 1.00 1.51 O ATOM 980 CB LEU A 62 -2.245 9.442 2.099 1.00 1.74 C ATOM 981 CG LEU A 62 -1.548 9.650 3.457 1.00 1.89 C ATOM 982 CD1 LEU A 62 -1.162 8.292 4.049 1.00 2.06 C ATOM 983 CD2 LEU A 62 -0.282 10.495 3.271 1.00 1.80 C ATOM 0 H LEU A 62 -4.112 9.178 3.779 1.00 1.05 H new ATOM 0 HA LEU A 62 -3.296 11.323 1.960 1.00 1.29 H new ATOM 0 HB2 LEU A 62 -2.469 8.385 1.956 1.00 1.74 H new ATOM 0 HB3 LEU A 62 -1.576 9.738 1.291 1.00 1.74 H new ATOM 0 HG LEU A 62 -2.232 10.165 4.131 1.00 1.89 H new ATOM 0 HD11 LEU A 62 -0.669 8.441 5.010 1.00 2.06 H new ATOM 0 HD12 LEU A 62 -2.059 7.689 4.191 1.00 2.06 H new ATOM 0 HD13 LEU A 62 -0.483 7.778 3.368 1.00 2.06 H new ATOM 0 HD21 LEU A 62 0.205 10.638 4.236 1.00 1.80 H new ATOM 0 HD22 LEU A 62 0.400 9.984 2.592 1.00 1.80 H new ATOM 0 HD23 LEU A 62 -0.550 11.465 2.853 1.00 1.80 H new ATOM 995 N PRO A 63 -4.720 10.754 -0.080 1.00 1.20 N ATOM 996 CA PRO A 63 -5.497 10.402 -1.284 1.00 1.32 C ATOM 997 C PRO A 63 -4.695 9.438 -2.166 1.00 1.75 C ATOM 998 O PRO A 63 -3.893 9.854 -2.981 1.00 2.79 O ATOM 999 CB PRO A 63 -5.733 11.735 -2.011 1.00 1.46 C ATOM 1000 CG PRO A 63 -5.045 12.851 -1.188 1.00 1.68 C ATOM 1001 CD PRO A 63 -4.410 12.197 0.047 1.00 1.49 C ATOM 0 HA PRO A 63 -6.435 9.903 -1.041 1.00 1.32 H new ATOM 0 HB2 PRO A 63 -5.324 11.697 -3.021 1.00 1.46 H new ATOM 0 HB3 PRO A 63 -6.800 11.934 -2.107 1.00 1.46 H new ATOM 0 HG2 PRO A 63 -4.286 13.355 -1.787 1.00 1.68 H new ATOM 0 HG3 PRO A 63 -5.770 13.608 -0.889 1.00 1.68 H new ATOM 0 HD2 PRO A 63 -3.334 12.368 0.075 1.00 1.49 H new ATOM 0 HD3 PRO A 63 -4.822 12.610 0.968 1.00 1.49 H new ATOM 1009 N GLY A 64 -4.910 8.156 -2.008 1.00 1.68 N ATOM 1010 CA GLY A 64 -4.166 7.162 -2.835 1.00 2.21 C ATOM 1011 C GLY A 64 -4.254 5.778 -2.186 1.00 2.00 C ATOM 1012 O GLY A 64 -4.211 4.765 -2.861 1.00 2.28 O ATOM 0 H GLY A 64 -5.570 7.756 -1.341 1.00 1.68 H new ATOM 0 HA2 GLY A 64 -4.582 7.129 -3.842 1.00 2.21 H new ATOM 0 HA3 GLY A 64 -3.123 7.463 -2.931 1.00 2.21 H new ATOM 1016 N VAL A 65 -4.371 5.726 -0.883 1.00 1.74 N ATOM 1017 CA VAL A 65 -4.458 4.404 -0.185 1.00 1.75 C ATOM 1018 C VAL A 65 -5.812 4.299 0.519 1.00 1.71 C ATOM 1019 O VAL A 65 -6.407 5.297 0.883 1.00 2.13 O ATOM 1020 CB VAL A 65 -3.338 4.264 0.864 1.00 1.93 C ATOM 1021 CG1 VAL A 65 -3.039 2.783 1.090 1.00 2.12 C ATOM 1022 CG2 VAL A 65 -2.054 4.957 0.391 1.00 2.18 C ATOM 0 H VAL A 65 -4.410 6.541 -0.271 1.00 1.74 H new ATOM 0 HA VAL A 65 -4.348 3.611 -0.925 1.00 1.75 H new ATOM 0 HB VAL A 65 -3.674 4.733 1.789 1.00 1.93 H new ATOM 0 HG11 VAL A 65 -2.247 2.681 1.832 1.00 2.12 H new ATOM 0 HG12 VAL A 65 -3.938 2.281 1.448 1.00 2.12 H new ATOM 0 HG13 VAL A 65 -2.719 2.329 0.152 1.00 2.12 H new ATOM 0 HG21 VAL A 65 -1.279 4.844 1.149 1.00 2.18 H new ATOM 0 HG22 VAL A 65 -1.718 4.504 -0.542 1.00 2.18 H new ATOM 0 HG23 VAL A 65 -2.251 6.017 0.229 1.00 2.18 H new ATOM 1032 N GLY A 66 -6.300 3.100 0.719 1.00 1.89 N ATOM 1033 CA GLY A 66 -7.615 2.928 1.405 1.00 2.04 C ATOM 1034 C GLY A 66 -8.392 1.777 0.765 1.00 1.74 C ATOM 1035 O GLY A 66 -7.826 0.907 0.132 1.00 3.17 O ATOM 0 H GLY A 66 -5.843 2.233 0.436 1.00 1.89 H new ATOM 0 HA2 GLY A 66 -7.458 2.727 2.465 1.00 2.04 H new ATOM 0 HA3 GLY A 66 -8.193 3.850 1.338 1.00 2.04 H new ATOM 1039 N THR A 67 -9.690 1.770 0.932 1.00 1.22 N ATOM 1040 CA THR A 67 -10.532 0.686 0.345 1.00 1.70 C ATOM 1041 C THR A 67 -10.108 -0.676 0.932 1.00 1.28 C ATOM 1042 O THR A 67 -10.636 -1.100 1.945 1.00 2.34 O ATOM 1043 CB THR A 67 -10.393 0.702 -1.187 1.00 2.94 C ATOM 1044 OG1 THR A 67 -10.849 1.953 -1.683 1.00 3.20 O ATOM 1045 CG2 THR A 67 -11.233 -0.422 -1.803 1.00 4.19 C ATOM 0 H THR A 67 -10.207 2.477 1.455 1.00 1.22 H new ATOM 0 HA THR A 67 -11.580 0.851 0.595 1.00 1.70 H new ATOM 0 HB THR A 67 -9.347 0.553 -1.454 1.00 2.94 H new ATOM 0 HG1 THR A 67 -10.761 1.970 -2.659 1.00 3.20 H new ATOM 0 HG21 THR A 67 -11.128 -0.402 -2.888 1.00 4.19 H new ATOM 0 HG22 THR A 67 -10.889 -1.384 -1.423 1.00 4.19 H new ATOM 0 HG23 THR A 67 -12.281 -0.281 -1.537 1.00 4.19 H new ATOM 1053 N LYS A 68 -9.179 -1.370 0.311 1.00 1.23 N ATOM 1054 CA LYS A 68 -8.755 -2.700 0.846 1.00 1.02 C ATOM 1055 C LYS A 68 -7.233 -2.746 1.052 1.00 0.89 C ATOM 1056 O LYS A 68 -6.740 -3.521 1.850 1.00 0.98 O ATOM 1057 CB LYS A 68 -9.163 -3.794 -0.143 1.00 1.57 C ATOM 1058 CG LYS A 68 -9.420 -5.098 0.614 1.00 2.61 C ATOM 1059 CD LYS A 68 -10.722 -4.982 1.408 1.00 3.17 C ATOM 1060 CE LYS A 68 -11.877 -5.560 0.588 1.00 3.33 C ATOM 1061 NZ LYS A 68 -12.052 -4.758 -0.656 1.00 3.64 N ATOM 0 H LYS A 68 -8.700 -1.072 -0.539 1.00 1.23 H new ATOM 0 HA LYS A 68 -9.242 -2.860 1.808 1.00 1.02 H new ATOM 0 HB2 LYS A 68 -10.060 -3.493 -0.685 1.00 1.57 H new ATOM 0 HB3 LYS A 68 -8.377 -3.940 -0.884 1.00 1.57 H new ATOM 0 HG2 LYS A 68 -9.482 -5.931 -0.087 1.00 2.61 H new ATOM 0 HG3 LYS A 68 -8.589 -5.309 1.287 1.00 2.61 H new ATOM 0 HD2 LYS A 68 -10.632 -5.516 2.354 1.00 3.17 H new ATOM 0 HD3 LYS A 68 -10.921 -3.938 1.649 1.00 3.17 H new ATOM 0 HE2 LYS A 68 -11.674 -6.601 0.337 1.00 3.33 H new ATOM 0 HE3 LYS A 68 -12.796 -5.547 1.174 1.00 3.33 H new ATOM 0 HZ1 LYS A 68 -12.988 -4.952 -1.066 1.00 3.64 H new ATOM 0 HZ2 LYS A 68 -11.976 -3.746 -0.430 1.00 3.64 H new ATOM 0 HZ3 LYS A 68 -11.314 -5.016 -1.342 1.00 3.64 H new ATOM 1075 N ILE A 69 -6.488 -1.937 0.339 1.00 0.80 N ATOM 1076 CA ILE A 69 -5.003 -1.948 0.494 1.00 0.73 C ATOM 1077 C ILE A 69 -4.623 -1.485 1.904 1.00 0.67 C ATOM 1078 O ILE A 69 -3.595 -1.864 2.429 1.00 0.68 O ATOM 1079 CB ILE A 69 -4.375 -1.007 -0.539 1.00 0.72 C ATOM 1080 CG1 ILE A 69 -4.870 -1.381 -1.946 1.00 0.78 C ATOM 1081 CG2 ILE A 69 -2.850 -1.135 -0.481 1.00 0.86 C ATOM 1082 CD1 ILE A 69 -5.944 -0.388 -2.403 1.00 1.94 C ATOM 0 H ILE A 69 -6.846 -1.269 -0.344 1.00 0.80 H new ATOM 0 HA ILE A 69 -4.634 -2.962 0.338 1.00 0.73 H new ATOM 0 HB ILE A 69 -4.663 0.021 -0.318 1.00 0.72 H new ATOM 0 HG12 ILE A 69 -4.036 -1.376 -2.648 1.00 0.78 H new ATOM 0 HG13 ILE A 69 -5.276 -2.392 -1.941 1.00 0.78 H new ATOM 0 HG21 ILE A 69 -2.401 -0.466 -1.215 1.00 0.86 H new ATOM 0 HG22 ILE A 69 -2.500 -0.867 0.516 1.00 0.86 H new ATOM 0 HG23 ILE A 69 -2.562 -2.163 -0.702 1.00 0.86 H new ATOM 0 HD11 ILE A 69 -6.290 -0.659 -3.400 1.00 1.94 H new ATOM 0 HD12 ILE A 69 -6.783 -0.415 -1.708 1.00 1.94 H new ATOM 0 HD13 ILE A 69 -5.524 0.617 -2.426 1.00 1.94 H new ATOM 1094 N ALA A 70 -5.441 -0.667 2.516 1.00 0.67 N ATOM 1095 CA ALA A 70 -5.127 -0.172 3.892 1.00 0.68 C ATOM 1096 C ALA A 70 -5.009 -1.352 4.865 1.00 0.69 C ATOM 1097 O ALA A 70 -4.333 -1.265 5.873 1.00 0.71 O ATOM 1098 CB ALA A 70 -6.246 0.760 4.364 1.00 0.75 C ATOM 0 H ALA A 70 -6.315 -0.319 2.122 1.00 0.67 H new ATOM 0 HA ALA A 70 -4.180 0.367 3.867 1.00 0.68 H new ATOM 0 HB1 ALA A 70 -6.019 1.122 5.367 1.00 0.75 H new ATOM 0 HB2 ALA A 70 -6.326 1.607 3.682 1.00 0.75 H new ATOM 0 HB3 ALA A 70 -7.190 0.216 4.380 1.00 0.75 H new ATOM 1104 N GLU A 71 -5.664 -2.447 4.573 1.00 0.75 N ATOM 1105 CA GLU A 71 -5.601 -3.631 5.482 1.00 0.80 C ATOM 1106 C GLU A 71 -4.238 -4.319 5.357 1.00 0.76 C ATOM 1107 O GLU A 71 -3.597 -4.621 6.345 1.00 0.76 O ATOM 1108 CB GLU A 71 -6.704 -4.621 5.102 1.00 0.91 C ATOM 1109 CG GLU A 71 -7.176 -5.365 6.352 1.00 1.65 C ATOM 1110 CD GLU A 71 -8.617 -5.840 6.150 1.00 1.88 C ATOM 1111 OE1 GLU A 71 -8.797 -6.868 5.519 1.00 2.72 O ATOM 1112 OE2 GLU A 71 -9.515 -5.167 6.629 1.00 2.62 O ATOM 0 H GLU A 71 -6.241 -2.572 3.742 1.00 0.75 H new ATOM 0 HA GLU A 71 -5.740 -3.298 6.511 1.00 0.80 H new ATOM 0 HB2 GLU A 71 -7.540 -4.092 4.644 1.00 0.91 H new ATOM 0 HB3 GLU A 71 -6.332 -5.330 4.363 1.00 0.91 H new ATOM 0 HG2 GLU A 71 -6.525 -6.217 6.548 1.00 1.65 H new ATOM 0 HG3 GLU A 71 -7.116 -4.711 7.222 1.00 1.65 H new ATOM 1119 N LYS A 72 -3.798 -4.577 4.150 1.00 0.84 N ATOM 1120 CA LYS A 72 -2.480 -5.257 3.955 1.00 0.90 C ATOM 1121 C LYS A 72 -1.357 -4.411 4.563 1.00 0.87 C ATOM 1122 O LYS A 72 -0.432 -4.932 5.159 1.00 0.93 O ATOM 1123 CB LYS A 72 -2.224 -5.448 2.457 1.00 1.02 C ATOM 1124 CG LYS A 72 -2.693 -6.843 2.033 1.00 1.41 C ATOM 1125 CD LYS A 72 -4.177 -6.793 1.650 1.00 2.08 C ATOM 1126 CE LYS A 72 -4.879 -8.061 2.143 1.00 3.19 C ATOM 1127 NZ LYS A 72 -4.213 -9.259 1.560 1.00 2.98 N ATOM 0 H LYS A 72 -4.296 -4.346 3.290 1.00 0.84 H new ATOM 0 HA LYS A 72 -2.501 -6.227 4.451 1.00 0.90 H new ATOM 0 HB2 LYS A 72 -2.754 -4.685 1.886 1.00 1.02 H new ATOM 0 HB3 LYS A 72 -1.163 -5.328 2.240 1.00 1.02 H new ATOM 0 HG2 LYS A 72 -2.101 -7.196 1.189 1.00 1.41 H new ATOM 0 HG3 LYS A 72 -2.541 -7.552 2.847 1.00 1.41 H new ATOM 0 HD2 LYS A 72 -4.646 -5.912 2.088 1.00 2.08 H new ATOM 0 HD3 LYS A 72 -4.281 -6.705 0.569 1.00 2.08 H new ATOM 0 HE2 LYS A 72 -4.846 -8.107 3.232 1.00 3.19 H new ATOM 0 HE3 LYS A 72 -5.931 -8.041 1.857 1.00 3.19 H new ATOM 0 HZ1 LYS A 72 -4.811 -10.096 1.710 1.00 2.98 H new ATOM 0 HZ2 LYS A 72 -4.070 -9.115 0.540 1.00 2.98 H new ATOM 0 HZ3 LYS A 72 -3.292 -9.404 2.022 1.00 2.98 H new ATOM 1141 N ILE A 73 -1.432 -3.113 4.419 1.00 0.86 N ATOM 1142 CA ILE A 73 -0.373 -2.227 4.988 1.00 0.91 C ATOM 1143 C ILE A 73 -0.364 -2.370 6.511 1.00 0.77 C ATOM 1144 O ILE A 73 0.683 -2.480 7.128 1.00 0.91 O ATOM 1145 CB ILE A 73 -0.657 -0.779 4.581 1.00 1.03 C ATOM 1146 CG1 ILE A 73 -0.684 -0.703 3.051 1.00 1.32 C ATOM 1147 CG2 ILE A 73 0.445 0.141 5.115 1.00 1.10 C ATOM 1148 CD1 ILE A 73 -1.031 0.717 2.610 1.00 0.89 C ATOM 0 H ILE A 73 -2.184 -2.627 3.930 1.00 0.86 H new ATOM 0 HA ILE A 73 0.606 -2.513 4.604 1.00 0.91 H new ATOM 0 HB ILE A 73 -1.614 -0.460 4.995 1.00 1.03 H new ATOM 0 HG12 ILE A 73 0.286 -0.993 2.646 1.00 1.32 H new ATOM 0 HG13 ILE A 73 -1.417 -1.406 2.656 1.00 1.32 H new ATOM 0 HG21 ILE A 73 0.235 1.169 4.821 1.00 1.10 H new ATOM 0 HG22 ILE A 73 0.479 0.075 6.202 1.00 1.10 H new ATOM 0 HG23 ILE A 73 1.406 -0.165 4.702 1.00 1.10 H new ATOM 0 HD11 ILE A 73 -1.049 0.766 1.521 1.00 0.89 H new ATOM 0 HD12 ILE A 73 -2.011 0.990 3.002 1.00 0.89 H new ATOM 0 HD13 ILE A 73 -0.281 1.410 2.992 1.00 0.89 H new ATOM 1160 N ASP A 74 -1.523 -2.401 7.119 1.00 0.66 N ATOM 1161 CA ASP A 74 -1.586 -2.574 8.598 1.00 0.68 C ATOM 1162 C ASP A 74 -1.019 -3.952 8.956 1.00 0.71 C ATOM 1163 O ASP A 74 -0.501 -4.157 10.035 1.00 0.80 O ATOM 1164 CB ASP A 74 -3.039 -2.476 9.069 1.00 0.74 C ATOM 1165 CG ASP A 74 -3.071 -2.134 10.559 1.00 1.51 C ATOM 1166 OD1 ASP A 74 -2.377 -2.794 11.314 1.00 2.76 O ATOM 1167 OD2 ASP A 74 -3.792 -1.219 10.922 1.00 2.07 O ATOM 0 H ASP A 74 -2.426 -2.314 6.654 1.00 0.66 H new ATOM 0 HA ASP A 74 -1.003 -1.794 9.087 1.00 0.68 H new ATOM 0 HB2 ASP A 74 -3.567 -1.712 8.498 1.00 0.74 H new ATOM 0 HB3 ASP A 74 -3.555 -3.420 8.891 1.00 0.74 H new ATOM 1172 N GLU A 75 -1.105 -4.896 8.043 1.00 0.74 N ATOM 1173 CA GLU A 75 -0.562 -6.258 8.310 1.00 0.88 C ATOM 1174 C GLU A 75 0.952 -6.153 8.513 1.00 0.91 C ATOM 1175 O GLU A 75 1.527 -6.844 9.332 1.00 1.02 O ATOM 1176 CB GLU A 75 -0.871 -7.172 7.114 1.00 0.98 C ATOM 1177 CG GLU A 75 -1.644 -8.408 7.587 1.00 1.35 C ATOM 1178 CD GLU A 75 -3.064 -8.002 7.985 1.00 2.63 C ATOM 1179 OE1 GLU A 75 -3.855 -7.739 7.094 1.00 3.39 O ATOM 1180 OE2 GLU A 75 -3.336 -7.959 9.173 1.00 4.01 O ATOM 0 H GLU A 75 -1.530 -4.775 7.124 1.00 0.74 H new ATOM 0 HA GLU A 75 -1.021 -6.678 9.205 1.00 0.88 H new ATOM 0 HB2 GLU A 75 -1.456 -6.629 6.372 1.00 0.98 H new ATOM 0 HB3 GLU A 75 0.056 -7.476 6.629 1.00 0.98 H new ATOM 0 HG2 GLU A 75 -1.677 -9.155 6.794 1.00 1.35 H new ATOM 0 HG3 GLU A 75 -1.134 -8.866 8.435 1.00 1.35 H new ATOM 1187 N PHE A 76 1.596 -5.277 7.779 1.00 0.88 N ATOM 1188 CA PHE A 76 3.072 -5.103 7.934 1.00 0.97 C ATOM 1189 C PHE A 76 3.370 -4.638 9.350 1.00 1.03 C ATOM 1190 O PHE A 76 4.210 -5.187 10.039 1.00 1.17 O ATOM 1191 CB PHE A 76 3.591 -4.036 6.955 1.00 1.09 C ATOM 1192 CG PHE A 76 3.084 -4.260 5.537 1.00 0.96 C ATOM 1193 CD1 PHE A 76 2.721 -5.540 5.083 1.00 2.28 C ATOM 1194 CD2 PHE A 76 2.995 -3.166 4.667 1.00 1.79 C ATOM 1195 CE1 PHE A 76 2.272 -5.715 3.768 1.00 2.53 C ATOM 1196 CE2 PHE A 76 2.545 -3.342 3.354 1.00 1.96 C ATOM 1197 CZ PHE A 76 2.183 -4.617 2.905 1.00 1.67 C ATOM 0 H PHE A 76 1.161 -4.675 7.079 1.00 0.88 H new ATOM 0 HA PHE A 76 3.562 -6.055 7.728 1.00 0.97 H new ATOM 0 HB2 PHE A 76 3.281 -3.049 7.298 1.00 1.09 H new ATOM 0 HB3 PHE A 76 4.681 -4.045 6.955 1.00 1.09 H new ATOM 0 HD1 PHE A 76 2.788 -6.388 5.748 1.00 2.28 H new ATOM 0 HD2 PHE A 76 3.275 -2.181 5.011 1.00 1.79 H new ATOM 0 HE1 PHE A 76 1.994 -6.699 3.419 1.00 2.53 H new ATOM 0 HE2 PHE A 76 2.477 -2.495 2.688 1.00 1.96 H new ATOM 0 HZ PHE A 76 1.835 -4.754 1.892 1.00 1.67 H new ATOM 1207 N LEU A 77 2.698 -3.609 9.769 1.00 1.05 N ATOM 1208 CA LEU A 77 2.934 -3.053 11.128 1.00 1.24 C ATOM 1209 C LEU A 77 1.974 -3.681 12.149 1.00 1.24 C ATOM 1210 O LEU A 77 1.845 -3.196 13.258 1.00 1.55 O ATOM 1211 CB LEU A 77 2.736 -1.536 11.069 1.00 1.40 C ATOM 1212 CG LEU A 77 3.578 -0.958 9.916 1.00 1.30 C ATOM 1213 CD1 LEU A 77 2.788 0.126 9.190 1.00 1.58 C ATOM 1214 CD2 LEU A 77 4.872 -0.373 10.472 1.00 2.40 C ATOM 0 H LEU A 77 1.987 -3.122 9.223 1.00 1.05 H new ATOM 0 HA LEU A 77 3.950 -3.284 11.448 1.00 1.24 H new ATOM 0 HB2 LEU A 77 1.682 -1.301 10.919 1.00 1.40 H new ATOM 0 HB3 LEU A 77 3.032 -1.082 12.014 1.00 1.40 H new ATOM 0 HG LEU A 77 3.817 -1.754 9.211 1.00 1.30 H new ATOM 0 HD11 LEU A 77 3.389 0.531 8.376 1.00 1.58 H new ATOM 0 HD12 LEU A 77 1.870 -0.301 8.786 1.00 1.58 H new ATOM 0 HD13 LEU A 77 2.539 0.925 9.889 1.00 1.58 H new ATOM 0 HD21 LEU A 77 5.467 0.036 9.655 1.00 2.40 H new ATOM 0 HD22 LEU A 77 4.637 0.420 11.182 1.00 2.40 H new ATOM 0 HD23 LEU A 77 5.438 -1.156 10.977 1.00 2.40 H new ATOM 1226 N ALA A 78 1.306 -4.754 11.793 1.00 1.05 N ATOM 1227 CA ALA A 78 0.366 -5.406 12.752 1.00 1.12 C ATOM 1228 C ALA A 78 1.118 -6.470 13.555 1.00 1.47 C ATOM 1229 O ALA A 78 1.313 -6.336 14.749 1.00 1.89 O ATOM 1230 CB ALA A 78 -0.778 -6.066 11.981 1.00 1.06 C ATOM 0 H ALA A 78 1.373 -5.204 10.880 1.00 1.05 H new ATOM 0 HA ALA A 78 -0.040 -4.655 13.429 1.00 1.12 H new ATOM 0 HB1 ALA A 78 -1.463 -6.541 12.683 1.00 1.06 H new ATOM 0 HB2 ALA A 78 -1.314 -5.310 11.407 1.00 1.06 H new ATOM 0 HB3 ALA A 78 -0.374 -6.818 11.303 1.00 1.06 H new