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 Single : A 16 THR OG1 : rot -155:sc= -1.01 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.396 K(o=-0.4,f=-1) USER MOD Single : A 27 LYS NZ :NH3+ 154:sc= -0.294 (180deg=-1.29) USER MOD Single : A 28 ASN : amide:sc= -0.239 K(o=-0.24,f=-1.1!) USER MOD Single : A 34 HIS : no HD1:sc= 0.203 K(o=0.2,f=-1.4!) 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= -0.0121 K(o=-0.012,f=-1.2!) USER MOD Single : A 39 TYR OH : rot 47:sc= -0.951 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 49 TYR OH : rot -87:sc= -0.972 USER MOD Single : A 51 HIS : no HE2:sc= -6 K(o=-6,f=-13!) 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= 0.0924 USER MOD Single : A 60 LYS NZ :NH3+ 157:sc= -0.0285 (180deg=-0.294) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= -0.0758 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ -148:sc= 0 (180deg=-0.437) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 10.072 2.243 8.004 1.00 2.52 N ATOM 203 CA GLY A 13 9.294 2.188 6.730 1.00 2.12 C ATOM 204 C GLY A 13 8.953 0.734 6.401 1.00 1.74 C ATOM 205 O GLY A 13 9.001 -0.131 7.256 1.00 2.21 O ATOM 0 HA2 GLY A 13 8.380 2.774 6.824 1.00 2.12 H new ATOM 0 HA3 GLY A 13 9.873 2.629 5.919 1.00 2.12 H new ATOM 209 N GLY A 14 8.612 0.459 5.166 1.00 1.64 N ATOM 210 CA GLY A 14 8.270 -0.941 4.773 1.00 1.39 C ATOM 211 C GLY A 14 6.894 -1.000 4.090 1.00 1.14 C ATOM 212 O GLY A 14 6.406 -2.071 3.782 1.00 1.19 O ATOM 0 H GLY A 14 8.556 1.145 4.413 1.00 1.64 H new ATOM 0 HA2 GLY A 14 9.032 -1.330 4.098 1.00 1.39 H new ATOM 0 HA3 GLY A 14 8.270 -1.581 5.656 1.00 1.39 H new ATOM 216 N ILE A 15 6.262 0.128 3.845 1.00 0.94 N ATOM 217 CA ILE A 15 4.924 0.107 3.178 1.00 0.71 C ATOM 218 C ILE A 15 5.086 -0.133 1.682 1.00 0.56 C ATOM 219 O ILE A 15 4.581 -1.096 1.136 1.00 0.69 O ATOM 220 CB ILE A 15 4.221 1.444 3.342 1.00 0.61 C ATOM 221 CG1 ILE A 15 4.284 1.940 4.788 1.00 0.93 C ATOM 222 CG2 ILE A 15 2.763 1.259 2.944 1.00 0.58 C ATOM 223 CD1 ILE A 15 3.531 3.275 4.881 1.00 1.30 C ATOM 0 H ILE A 15 6.616 1.056 4.078 1.00 0.94 H new ATOM 0 HA ILE A 15 4.341 -0.690 3.641 1.00 0.71 H new ATOM 0 HB ILE A 15 4.717 2.184 2.713 1.00 0.61 H new ATOM 0 HG12 ILE A 15 3.838 1.206 5.459 1.00 0.93 H new ATOM 0 HG13 ILE A 15 5.321 2.068 5.099 1.00 0.93 H new ATOM 0 HG21 ILE A 15 2.233 2.205 3.052 1.00 0.58 H new ATOM 0 HG22 ILE A 15 2.708 0.929 1.907 1.00 0.58 H new ATOM 0 HG23 ILE A 15 2.302 0.510 3.588 1.00 0.58 H new ATOM 0 HD11 ILE A 15 3.567 3.642 5.907 1.00 1.30 H new ATOM 0 HD12 ILE A 15 3.998 4.003 4.218 1.00 1.30 H new ATOM 0 HD13 ILE A 15 2.493 3.128 4.584 1.00 1.30 H new ATOM 235 N THR A 16 5.756 0.767 1.011 1.00 0.45 N ATOM 236 CA THR A 16 5.925 0.640 -0.462 1.00 0.50 C ATOM 237 C THR A 16 6.684 -0.643 -0.831 1.00 0.59 C ATOM 238 O THR A 16 6.710 -1.034 -1.982 1.00 0.69 O ATOM 239 CB THR A 16 6.687 1.852 -1.008 1.00 0.60 C ATOM 240 OG1 THR A 16 7.048 1.608 -2.361 1.00 0.79 O ATOM 241 CG2 THR A 16 7.952 2.092 -0.180 1.00 0.62 C ATOM 0 H THR A 16 6.195 1.589 1.425 1.00 0.45 H new ATOM 0 HA THR A 16 4.931 0.594 -0.907 1.00 0.50 H new ATOM 0 HB THR A 16 6.049 2.734 -0.948 1.00 0.60 H new ATOM 0 HG1 THR A 16 7.834 2.146 -2.592 1.00 0.79 H new ATOM 0 HG21 THR A 16 8.487 2.955 -0.575 1.00 0.62 H new ATOM 0 HG22 THR A 16 7.677 2.279 0.858 1.00 0.62 H new ATOM 0 HG23 THR A 16 8.593 1.212 -0.232 1.00 0.62 H new ATOM 249 N ASP A 17 7.314 -1.295 0.116 1.00 0.65 N ATOM 250 CA ASP A 17 8.073 -2.540 -0.208 1.00 0.80 C ATOM 251 C ASP A 17 7.103 -3.694 -0.495 1.00 0.70 C ATOM 252 O ASP A 17 7.201 -4.356 -1.512 1.00 0.81 O ATOM 253 CB ASP A 17 8.969 -2.911 0.975 1.00 0.99 C ATOM 254 CG ASP A 17 10.203 -2.009 0.982 1.00 1.71 C ATOM 255 OD1 ASP A 17 11.157 -2.337 0.296 1.00 2.04 O ATOM 256 OD2 ASP A 17 10.174 -1.004 1.673 1.00 3.11 O ATOM 0 H ASP A 17 7.335 -1.018 1.097 1.00 0.65 H new ATOM 0 HA ASP A 17 8.684 -2.363 -1.093 1.00 0.80 H new ATOM 0 HB2 ASP A 17 8.419 -2.801 1.910 1.00 0.99 H new ATOM 0 HB3 ASP A 17 9.270 -3.956 0.903 1.00 0.99 H new ATOM 261 N MET A 18 6.181 -3.947 0.399 1.00 0.64 N ATOM 262 CA MET A 18 5.217 -5.071 0.194 1.00 0.63 C ATOM 263 C MET A 18 4.078 -4.648 -0.743 1.00 0.55 C ATOM 264 O MET A 18 3.426 -5.484 -1.347 1.00 0.56 O ATOM 265 CB MET A 18 4.630 -5.486 1.545 1.00 0.75 C ATOM 266 CG MET A 18 4.139 -6.933 1.464 1.00 1.91 C ATOM 267 SD MET A 18 4.301 -7.721 3.087 1.00 2.19 S ATOM 268 CE MET A 18 4.276 -9.435 2.510 1.00 2.95 C ATOM 0 H MET A 18 6.054 -3.422 1.264 1.00 0.64 H new ATOM 0 HA MET A 18 5.749 -5.908 -0.259 1.00 0.63 H new ATOM 0 HB2 MET A 18 5.384 -5.390 2.326 1.00 0.75 H new ATOM 0 HB3 MET A 18 3.806 -4.825 1.814 1.00 0.75 H new ATOM 0 HG2 MET A 18 3.099 -6.957 1.139 1.00 1.91 H new ATOM 0 HG3 MET A 18 4.718 -7.483 0.722 1.00 1.91 H new ATOM 0 HE1 MET A 18 4.365 -10.107 3.363 1.00 2.95 H new ATOM 0 HE2 MET A 18 3.338 -9.630 1.991 1.00 2.95 H new ATOM 0 HE3 MET A 18 5.110 -9.601 1.828 1.00 2.95 H new ATOM 278 N LEU A 19 3.837 -3.366 -0.884 1.00 0.54 N ATOM 279 CA LEU A 19 2.743 -2.913 -1.791 1.00 0.51 C ATOM 280 C LEU A 19 3.255 -3.014 -3.222 1.00 0.47 C ATOM 281 O LEU A 19 2.597 -3.530 -4.107 1.00 0.50 O ATOM 282 CB LEU A 19 2.364 -1.461 -1.466 1.00 0.55 C ATOM 283 CG LEU A 19 0.850 -1.360 -1.253 1.00 0.63 C ATOM 284 CD1 LEU A 19 0.487 0.062 -0.834 1.00 1.62 C ATOM 285 CD2 LEU A 19 0.125 -1.703 -2.557 1.00 1.73 C ATOM 0 H LEU A 19 4.349 -2.620 -0.412 1.00 0.54 H new ATOM 0 HA LEU A 19 1.856 -3.533 -1.662 1.00 0.51 H new ATOM 0 HB2 LEU A 19 2.890 -1.129 -0.571 1.00 0.55 H new ATOM 0 HB3 LEU A 19 2.672 -0.804 -2.279 1.00 0.55 H new ATOM 0 HG LEU A 19 0.549 -2.059 -0.473 1.00 0.63 H new ATOM 0 HD11 LEU A 19 -0.590 0.133 -0.683 1.00 1.62 H new ATOM 0 HD12 LEU A 19 1.001 0.310 0.095 1.00 1.62 H new ATOM 0 HD13 LEU A 19 0.791 0.760 -1.614 1.00 1.62 H new ATOM 0 HD21 LEU A 19 -0.952 -1.631 -2.404 1.00 1.73 H new ATOM 0 HD22 LEU A 19 0.429 -1.004 -3.337 1.00 1.73 H new ATOM 0 HD23 LEU A 19 0.381 -2.718 -2.860 1.00 1.73 H new ATOM 297 N VAL A 20 4.449 -2.542 -3.431 1.00 0.47 N ATOM 298 CA VAL A 20 5.067 -2.608 -4.776 1.00 0.52 C ATOM 299 C VAL A 20 5.309 -4.084 -5.137 1.00 0.52 C ATOM 300 O VAL A 20 5.383 -4.434 -6.297 1.00 0.57 O ATOM 301 CB VAL A 20 6.390 -1.828 -4.738 1.00 0.62 C ATOM 302 CG1 VAL A 20 7.166 -2.023 -6.040 1.00 0.76 C ATOM 303 CG2 VAL A 20 6.087 -0.339 -4.559 1.00 0.60 C ATOM 0 H VAL A 20 5.030 -2.107 -2.714 1.00 0.47 H new ATOM 0 HA VAL A 20 4.416 -2.167 -5.531 1.00 0.52 H new ATOM 0 HB VAL A 20 6.992 -2.197 -3.908 1.00 0.62 H new ATOM 0 HG11 VAL A 20 8.100 -1.463 -5.994 1.00 0.76 H new ATOM 0 HG12 VAL A 20 7.384 -3.082 -6.178 1.00 0.76 H new ATOM 0 HG13 VAL A 20 6.568 -1.663 -6.877 1.00 0.76 H new ATOM 0 HG21 VAL A 20 7.021 0.222 -4.531 1.00 0.60 H new ATOM 0 HG22 VAL A 20 5.478 0.011 -5.393 1.00 0.60 H new ATOM 0 HG23 VAL A 20 5.545 -0.188 -3.625 1.00 0.60 H new ATOM 313 N GLU A 21 5.427 -4.945 -4.151 1.00 0.53 N ATOM 314 CA GLU A 21 5.656 -6.392 -4.441 1.00 0.58 C ATOM 315 C GLU A 21 4.420 -6.967 -5.138 1.00 0.59 C ATOM 316 O GLU A 21 4.528 -7.677 -6.127 1.00 0.66 O ATOM 317 CB GLU A 21 5.900 -7.144 -3.131 1.00 0.64 C ATOM 318 CG GLU A 21 6.835 -8.327 -3.390 1.00 1.10 C ATOM 319 CD GLU A 21 6.008 -9.573 -3.710 1.00 2.31 C ATOM 320 OE1 GLU A 21 5.533 -9.672 -4.831 1.00 3.71 O ATOM 321 OE2 GLU A 21 5.864 -10.407 -2.832 1.00 2.95 O ATOM 0 H GLU A 21 5.374 -4.705 -3.161 1.00 0.53 H new ATOM 0 HA GLU A 21 6.526 -6.503 -5.088 1.00 0.58 H new ATOM 0 HB2 GLU A 21 6.339 -6.475 -2.391 1.00 0.64 H new ATOM 0 HB3 GLU A 21 4.954 -7.497 -2.720 1.00 0.64 H new ATOM 0 HG2 GLU A 21 7.505 -8.100 -4.219 1.00 1.10 H new ATOM 0 HG3 GLU A 21 7.460 -8.508 -2.516 1.00 1.10 H new ATOM 328 N LEU A 22 3.242 -6.665 -4.639 1.00 0.63 N ATOM 329 CA LEU A 22 2.003 -7.195 -5.288 1.00 0.76 C ATOM 330 C LEU A 22 1.931 -6.683 -6.727 1.00 0.76 C ATOM 331 O LEU A 22 1.497 -7.385 -7.619 1.00 0.87 O ATOM 332 CB LEU A 22 0.759 -6.744 -4.523 1.00 0.99 C ATOM 333 CG LEU A 22 -0.348 -7.785 -4.723 1.00 1.11 C ATOM 334 CD1 LEU A 22 -1.542 -7.447 -3.834 1.00 1.48 C ATOM 335 CD2 LEU A 22 -0.794 -7.786 -6.187 1.00 1.99 C ATOM 0 H LEU A 22 3.088 -6.080 -3.818 1.00 0.63 H new ATOM 0 HA LEU A 22 2.039 -8.284 -5.281 1.00 0.76 H new ATOM 0 HB2 LEU A 22 0.987 -6.634 -3.463 1.00 0.99 H new ATOM 0 HB3 LEU A 22 0.429 -5.769 -4.881 1.00 0.99 H new ATOM 0 HG LEU A 22 0.036 -8.770 -4.456 1.00 1.11 H new ATOM 0 HD11 LEU A 22 -2.326 -8.190 -3.980 1.00 1.48 H new ATOM 0 HD12 LEU A 22 -1.230 -7.449 -2.790 1.00 1.48 H new ATOM 0 HD13 LEU A 22 -1.924 -6.460 -4.097 1.00 1.48 H new ATOM 0 HD21 LEU A 22 -1.581 -8.527 -6.327 1.00 1.99 H new ATOM 0 HD22 LEU A 22 -1.173 -6.799 -6.453 1.00 1.99 H new ATOM 0 HD23 LEU A 22 0.054 -8.033 -6.826 1.00 1.99 H new ATOM 347 N ALA A 23 2.370 -5.474 -6.962 1.00 0.71 N ATOM 348 CA ALA A 23 2.347 -4.931 -8.351 1.00 0.83 C ATOM 349 C ALA A 23 3.408 -5.664 -9.184 1.00 0.84 C ATOM 350 O ALA A 23 3.280 -5.809 -10.384 1.00 0.96 O ATOM 351 CB ALA A 23 2.657 -3.432 -8.324 1.00 0.94 C ATOM 0 H ALA A 23 2.742 -4.841 -6.254 1.00 0.71 H new ATOM 0 HA ALA A 23 1.361 -5.080 -8.792 1.00 0.83 H new ATOM 0 HB1 ALA A 23 2.639 -3.038 -9.340 1.00 0.94 H new ATOM 0 HB2 ALA A 23 1.909 -2.916 -7.722 1.00 0.94 H new ATOM 0 HB3 ALA A 23 3.644 -3.272 -7.890 1.00 0.94 H new ATOM 357 N ASN A 24 4.451 -6.136 -8.543 1.00 0.76 N ATOM 358 CA ASN A 24 5.526 -6.873 -9.269 1.00 0.84 C ATOM 359 C ASN A 24 5.128 -8.346 -9.463 1.00 0.86 C ATOM 360 O ASN A 24 5.861 -9.106 -10.064 1.00 1.00 O ATOM 361 CB ASN A 24 6.821 -6.804 -8.457 1.00 0.94 C ATOM 362 CG ASN A 24 7.973 -7.382 -9.281 1.00 1.46 C ATOM 363 OD1 ASN A 24 8.089 -7.111 -10.460 1.00 2.14 O ATOM 364 ND2 ASN A 24 8.838 -8.172 -8.707 1.00 2.24 N ATOM 0 H ASN A 24 4.602 -6.040 -7.539 1.00 0.76 H new ATOM 0 HA ASN A 24 5.672 -6.414 -10.247 1.00 0.84 H new ATOM 0 HB2 ASN A 24 7.037 -5.771 -8.185 1.00 0.94 H new ATOM 0 HB3 ASN A 24 6.710 -7.362 -7.527 1.00 0.94 H new ATOM 0 HD21 ASN A 24 9.610 -8.561 -9.248 1.00 2.24 H new ATOM 0 HD22 ASN A 24 8.742 -8.400 -7.718 1.00 2.24 H new ATOM 371 N PHE A 25 3.973 -8.755 -8.958 1.00 0.80 N ATOM 372 CA PHE A 25 3.498 -10.181 -9.103 1.00 0.89 C ATOM 373 C PHE A 25 3.786 -10.715 -10.521 1.00 1.05 C ATOM 374 O PHE A 25 4.265 -11.820 -10.692 1.00 1.33 O ATOM 375 CB PHE A 25 1.981 -10.216 -8.838 1.00 0.82 C ATOM 376 CG PHE A 25 1.686 -10.839 -7.490 1.00 0.90 C ATOM 377 CD1 PHE A 25 2.426 -10.470 -6.359 1.00 2.12 C ATOM 378 CD2 PHE A 25 0.657 -11.780 -7.373 1.00 1.90 C ATOM 379 CE1 PHE A 25 2.138 -11.044 -5.115 1.00 2.18 C ATOM 380 CE2 PHE A 25 0.369 -12.355 -6.131 1.00 2.05 C ATOM 381 CZ PHE A 25 1.109 -11.987 -5.001 1.00 1.28 C ATOM 0 H PHE A 25 3.332 -8.150 -8.445 1.00 0.80 H new ATOM 0 HA PHE A 25 4.028 -10.812 -8.389 1.00 0.89 H new ATOM 0 HB2 PHE A 25 1.578 -9.204 -8.872 1.00 0.82 H new ATOM 0 HB3 PHE A 25 1.483 -10.784 -9.623 1.00 0.82 H new ATOM 0 HD1 PHE A 25 3.219 -9.742 -6.447 1.00 2.12 H new ATOM 0 HD2 PHE A 25 0.084 -12.063 -8.244 1.00 1.90 H new ATOM 0 HE1 PHE A 25 2.709 -10.760 -4.244 1.00 2.18 H new ATOM 0 HE2 PHE A 25 -0.424 -13.083 -6.044 1.00 2.05 H new ATOM 0 HZ PHE A 25 0.886 -12.430 -4.042 1.00 1.28 H new ATOM 391 N GLU A 26 3.522 -9.920 -11.526 1.00 1.02 N ATOM 392 CA GLU A 26 3.800 -10.346 -12.936 1.00 1.24 C ATOM 393 C GLU A 26 3.127 -11.689 -13.256 1.00 1.29 C ATOM 394 O GLU A 26 3.532 -12.385 -14.169 1.00 1.66 O ATOM 395 CB GLU A 26 5.315 -10.482 -13.130 1.00 1.52 C ATOM 396 CG GLU A 26 5.702 -9.995 -14.529 1.00 2.15 C ATOM 397 CD GLU A 26 5.569 -11.147 -15.527 1.00 2.95 C ATOM 398 OE1 GLU A 26 6.491 -11.942 -15.612 1.00 3.60 O ATOM 399 OE2 GLU A 26 4.547 -11.214 -16.191 1.00 4.02 O ATOM 0 H GLU A 26 3.123 -8.986 -11.432 1.00 1.02 H new ATOM 0 HA GLU A 26 3.395 -9.591 -13.610 1.00 1.24 H new ATOM 0 HB2 GLU A 26 5.842 -9.901 -12.373 1.00 1.52 H new ATOM 0 HB3 GLU A 26 5.616 -11.521 -13.000 1.00 1.52 H new ATOM 0 HG2 GLU A 26 5.060 -9.166 -14.827 1.00 2.15 H new ATOM 0 HG3 GLU A 26 6.726 -9.620 -14.525 1.00 2.15 H new ATOM 406 N LYS A 27 2.104 -12.054 -12.526 1.00 1.14 N ATOM 407 CA LYS A 27 1.404 -13.347 -12.806 1.00 1.28 C ATOM 408 C LYS A 27 -0.074 -13.220 -12.423 1.00 1.23 C ATOM 409 O LYS A 27 -0.948 -13.342 -13.262 1.00 1.35 O ATOM 410 CB LYS A 27 2.061 -14.512 -12.035 1.00 1.59 C ATOM 411 CG LYS A 27 2.438 -14.100 -10.600 1.00 3.19 C ATOM 412 CD LYS A 27 3.885 -14.507 -10.305 1.00 4.08 C ATOM 413 CE LYS A 27 3.949 -16.015 -10.053 1.00 4.42 C ATOM 414 NZ LYS A 27 4.199 -16.723 -11.341 1.00 4.23 N ATOM 0 H LYS A 27 1.723 -11.514 -11.749 1.00 1.14 H new ATOM 0 HA LYS A 27 1.485 -13.565 -13.871 1.00 1.28 H new ATOM 0 HB2 LYS A 27 1.377 -15.360 -12.003 1.00 1.59 H new ATOM 0 HB3 LYS A 27 2.954 -14.843 -12.566 1.00 1.59 H new ATOM 0 HG2 LYS A 27 2.322 -13.023 -10.479 1.00 3.19 H new ATOM 0 HG3 LYS A 27 1.765 -14.575 -9.887 1.00 3.19 H new ATOM 0 HD2 LYS A 27 4.527 -14.240 -11.144 1.00 4.08 H new ATOM 0 HD3 LYS A 27 4.256 -13.966 -9.435 1.00 4.08 H new ATOM 0 HE2 LYS A 27 4.742 -16.242 -9.341 1.00 4.42 H new ATOM 0 HE3 LYS A 27 3.015 -16.361 -9.611 1.00 4.42 H new ATOM 0 HZ1 LYS A 27 4.668 -17.632 -11.152 1.00 4.23 H new ATOM 0 HZ2 LYS A 27 3.294 -16.894 -11.825 1.00 4.23 H new ATOM 0 HZ3 LYS A 27 4.810 -16.138 -11.946 1.00 4.23 H new ATOM 428 N ASN A 28 -0.361 -12.952 -11.176 1.00 1.28 N ATOM 429 CA ASN A 28 -1.779 -12.787 -10.744 1.00 1.51 C ATOM 430 C ASN A 28 -2.164 -11.310 -10.871 1.00 1.49 C ATOM 431 O ASN A 28 -3.316 -10.970 -11.060 1.00 1.93 O ATOM 432 CB ASN A 28 -1.925 -13.235 -9.288 1.00 1.70 C ATOM 433 CG ASN A 28 -3.285 -13.907 -9.091 1.00 2.34 C ATOM 434 OD1 ASN A 28 -3.735 -14.654 -9.937 1.00 3.08 O ATOM 435 ND2 ASN A 28 -3.964 -13.672 -8.001 1.00 3.10 N ATOM 0 H ASN A 28 0.331 -12.840 -10.435 1.00 1.28 H new ATOM 0 HA ASN A 28 -2.433 -13.394 -11.370 1.00 1.51 H new ATOM 0 HB2 ASN A 28 -1.125 -13.928 -9.028 1.00 1.70 H new ATOM 0 HB3 ASN A 28 -1.832 -12.377 -8.622 1.00 1.70 H new ATOM 0 HD21 ASN A 28 -4.872 -14.115 -7.860 1.00 3.10 H new ATOM 0 HD22 ASN A 28 -3.587 -13.045 -7.290 1.00 3.10 H new ATOM 442 N VAL A 29 -1.198 -10.431 -10.761 1.00 1.27 N ATOM 443 CA VAL A 29 -1.473 -8.974 -10.865 1.00 1.46 C ATOM 444 C VAL A 29 -0.418 -8.338 -11.776 1.00 2.14 C ATOM 445 O VAL A 29 0.496 -7.676 -11.317 1.00 3.31 O ATOM 446 CB VAL A 29 -1.369 -8.362 -9.474 1.00 0.99 C ATOM 447 CG1 VAL A 29 -1.748 -6.882 -9.531 1.00 1.30 C ATOM 448 CG2 VAL A 29 -2.305 -9.101 -8.506 1.00 1.03 C ATOM 0 H VAL A 29 -0.219 -10.670 -10.601 1.00 1.27 H new ATOM 0 HA VAL A 29 -2.468 -8.801 -11.275 1.00 1.46 H new ATOM 0 HB VAL A 29 -0.343 -8.456 -9.119 1.00 0.99 H new ATOM 0 HG11 VAL A 29 -1.672 -6.448 -8.534 1.00 1.30 H new ATOM 0 HG12 VAL A 29 -1.071 -6.359 -10.207 1.00 1.30 H new ATOM 0 HG13 VAL A 29 -2.771 -6.782 -9.893 1.00 1.30 H new ATOM 0 HG21 VAL A 29 -2.225 -8.658 -7.513 1.00 1.03 H new ATOM 0 HG22 VAL A 29 -3.333 -9.018 -8.859 1.00 1.03 H new ATOM 0 HG23 VAL A 29 -2.022 -10.153 -8.458 1.00 1.03 H new ATOM 496 N ILE A 33 -5.424 -5.413 -14.756 1.00 2.08 N ATOM 497 CA ILE A 33 -6.149 -6.372 -13.880 1.00 1.20 C ATOM 498 C ILE A 33 -7.355 -5.665 -13.256 1.00 1.44 C ATOM 499 O ILE A 33 -7.554 -4.481 -13.451 1.00 2.21 O ATOM 500 CB ILE A 33 -5.223 -6.912 -12.776 1.00 1.84 C ATOM 501 CG1 ILE A 33 -3.760 -7.002 -13.266 1.00 2.14 C ATOM 502 CG2 ILE A 33 -5.694 -8.305 -12.373 1.00 3.04 C ATOM 503 CD1 ILE A 33 -3.665 -7.901 -14.504 1.00 2.01 C ATOM 0 HA ILE A 33 -6.486 -7.217 -14.480 1.00 1.20 H new ATOM 0 HB ILE A 33 -5.263 -6.228 -11.928 1.00 1.84 H new ATOM 0 HG12 ILE A 33 -3.387 -6.005 -13.503 1.00 2.14 H new ATOM 0 HG13 ILE A 33 -3.128 -7.398 -12.472 1.00 2.14 H new ATOM 0 HG21 ILE A 33 -5.044 -8.697 -11.591 1.00 3.04 H new ATOM 0 HG22 ILE A 33 -6.717 -8.250 -12.001 1.00 3.04 H new ATOM 0 HG23 ILE A 33 -5.658 -8.966 -13.239 1.00 3.04 H new ATOM 0 HD11 ILE A 33 -2.628 -7.954 -14.837 1.00 2.01 H new ATOM 0 HD12 ILE A 33 -4.018 -8.902 -14.255 1.00 2.01 H new ATOM 0 HD13 ILE A 33 -4.281 -7.487 -15.302 1.00 2.01 H new ATOM 515 N HIS A 34 -8.160 -6.379 -12.512 1.00 1.56 N ATOM 516 CA HIS A 34 -9.362 -5.745 -11.877 1.00 1.91 C ATOM 517 C HIS A 34 -8.942 -5.097 -10.557 1.00 1.61 C ATOM 518 O HIS A 34 -9.510 -4.108 -10.133 1.00 2.07 O ATOM 519 CB HIS A 34 -10.475 -6.783 -11.584 1.00 2.46 C ATOM 520 CG HIS A 34 -10.354 -7.997 -12.472 1.00 2.90 C ATOM 521 ND1 HIS A 34 -9.534 -9.064 -12.144 1.00 3.44 N ATOM 522 CD2 HIS A 34 -10.941 -8.328 -13.668 1.00 3.89 C ATOM 523 CE1 HIS A 34 -9.646 -9.978 -13.122 1.00 4.25 C ATOM 524 NE2 HIS A 34 -10.492 -9.580 -14.078 1.00 4.68 N ATOM 0 H HIS A 34 -8.040 -7.373 -12.315 1.00 1.56 H new ATOM 0 HA HIS A 34 -9.758 -5.005 -12.573 1.00 1.91 H new ATOM 0 HB2 HIS A 34 -10.421 -7.089 -10.539 1.00 2.46 H new ATOM 0 HB3 HIS A 34 -11.451 -6.321 -11.730 1.00 2.46 H new ATOM 0 HD2 HIS A 34 -11.644 -7.711 -14.208 1.00 3.89 H new ATOM 0 HE1 HIS A 34 -9.117 -10.920 -13.135 1.00 4.25 H new ATOM 0 HE2 HIS A 34 -10.752 -10.085 -14.925 1.00 4.68 H new ATOM 532 N LYS A 35 -7.960 -5.659 -9.900 1.00 1.24 N ATOM 533 CA LYS A 35 -7.505 -5.094 -8.595 1.00 1.03 C ATOM 534 C LYS A 35 -6.012 -4.742 -8.650 1.00 0.83 C ATOM 535 O LYS A 35 -5.377 -4.577 -7.626 1.00 0.91 O ATOM 536 CB LYS A 35 -7.743 -6.124 -7.480 1.00 1.09 C ATOM 537 CG LYS A 35 -7.245 -7.506 -7.922 1.00 2.41 C ATOM 538 CD LYS A 35 -7.337 -8.483 -6.747 1.00 2.74 C ATOM 539 CE LYS A 35 -7.176 -9.915 -7.260 1.00 4.13 C ATOM 540 NZ LYS A 35 -8.496 -10.424 -7.728 1.00 4.55 N ATOM 0 H LYS A 35 -7.453 -6.487 -10.212 1.00 1.24 H new ATOM 0 HA LYS A 35 -8.073 -4.186 -8.391 1.00 1.03 H new ATOM 0 HB2 LYS A 35 -7.224 -5.815 -6.573 1.00 1.09 H new ATOM 0 HB3 LYS A 35 -8.805 -6.172 -7.239 1.00 1.09 H new ATOM 0 HG2 LYS A 35 -7.843 -7.869 -8.758 1.00 2.41 H new ATOM 0 HG3 LYS A 35 -6.215 -7.438 -8.272 1.00 2.41 H new ATOM 0 HD2 LYS A 35 -6.563 -8.259 -6.013 1.00 2.74 H new ATOM 0 HD3 LYS A 35 -8.297 -8.372 -6.242 1.00 2.74 H new ATOM 0 HE2 LYS A 35 -6.453 -9.942 -8.076 1.00 4.13 H new ATOM 0 HE3 LYS A 35 -6.787 -10.555 -6.468 1.00 4.13 H new ATOM 0 HZ1 LYS A 35 -8.389 -11.398 -8.077 1.00 4.55 H new ATOM 0 HZ2 LYS A 35 -9.173 -10.412 -6.938 1.00 4.55 H new ATOM 0 HZ3 LYS A 35 -8.849 -9.818 -8.496 1.00 4.55 H new ATOM 554 N TYR A 36 -5.447 -4.613 -9.829 1.00 0.75 N ATOM 555 CA TYR A 36 -3.998 -4.263 -9.933 1.00 0.65 C ATOM 556 C TYR A 36 -3.837 -2.741 -9.776 1.00 0.63 C ATOM 557 O TYR A 36 -2.811 -2.266 -9.325 1.00 0.73 O ATOM 558 CB TYR A 36 -3.452 -4.769 -11.290 1.00 0.72 C ATOM 559 CG TYR A 36 -2.156 -4.075 -11.669 1.00 0.82 C ATOM 560 CD1 TYR A 36 -1.113 -3.982 -10.739 1.00 1.84 C ATOM 561 CD2 TYR A 36 -2.003 -3.529 -12.948 1.00 1.94 C ATOM 562 CE1 TYR A 36 0.082 -3.342 -11.089 1.00 1.99 C ATOM 563 CE2 TYR A 36 -0.809 -2.888 -13.297 1.00 2.09 C ATOM 564 CZ TYR A 36 0.234 -2.795 -12.368 1.00 1.37 C ATOM 565 OH TYR A 36 1.411 -2.163 -12.712 1.00 1.70 O ATOM 0 H TYR A 36 -5.928 -4.735 -10.720 1.00 0.75 H new ATOM 0 HA TYR A 36 -3.423 -4.744 -9.142 1.00 0.65 H new ATOM 0 HB2 TYR A 36 -3.286 -5.845 -11.237 1.00 0.72 H new ATOM 0 HB3 TYR A 36 -4.197 -4.599 -12.068 1.00 0.72 H new ATOM 0 HD1 TYR A 36 -1.231 -4.404 -9.752 1.00 1.84 H new ATOM 0 HD2 TYR A 36 -2.806 -3.602 -13.666 1.00 1.94 H new ATOM 0 HE1 TYR A 36 0.886 -3.270 -10.372 1.00 1.99 H new ATOM 0 HE2 TYR A 36 -0.692 -2.465 -14.284 1.00 2.09 H new ATOM 0 HH TYR A 36 1.352 -1.841 -13.636 1.00 1.70 H new ATOM 575 N ASN A 37 -4.842 -1.981 -10.131 1.00 0.64 N ATOM 576 CA ASN A 37 -4.747 -0.497 -9.985 1.00 0.71 C ATOM 577 C ASN A 37 -4.782 -0.109 -8.496 1.00 0.59 C ATOM 578 O ASN A 37 -4.548 1.031 -8.146 1.00 0.71 O ATOM 579 CB ASN A 37 -5.923 0.160 -10.710 1.00 0.88 C ATOM 580 CG ASN A 37 -5.806 -0.101 -12.213 1.00 1.79 C ATOM 581 OD1 ASN A 37 -4.716 -0.200 -12.741 1.00 2.69 O ATOM 582 ND2 ASN A 37 -6.891 -0.215 -12.930 1.00 2.83 N ATOM 0 H ASN A 37 -5.723 -2.323 -10.515 1.00 0.64 H new ATOM 0 HA ASN A 37 -3.808 -0.155 -10.420 1.00 0.71 H new ATOM 0 HB2 ASN A 37 -6.865 -0.239 -10.333 1.00 0.88 H new ATOM 0 HB3 ASN A 37 -5.930 1.233 -10.516 1.00 0.88 H new ATOM 0 HD21 ASN A 37 -6.824 -0.387 -13.933 1.00 2.83 H new ATOM 0 HD22 ASN A 37 -7.806 -0.132 -12.487 1.00 2.83 H new ATOM 589 N ALA A 38 -5.082 -1.044 -7.619 1.00 0.50 N ATOM 590 CA ALA A 38 -5.140 -0.725 -6.163 1.00 0.52 C ATOM 591 C ALA A 38 -3.727 -0.690 -5.568 1.00 0.49 C ATOM 592 O ALA A 38 -3.439 0.100 -4.694 1.00 0.55 O ATOM 593 CB ALA A 38 -5.956 -1.804 -5.449 1.00 0.60 C ATOM 0 H ALA A 38 -5.289 -2.014 -7.856 1.00 0.50 H new ATOM 0 HA ALA A 38 -5.605 0.252 -6.031 1.00 0.52 H new ATOM 0 HB1 ALA A 38 -6.004 -1.579 -4.384 1.00 0.60 H new ATOM 0 HB2 ALA A 38 -6.965 -1.829 -5.860 1.00 0.60 H new ATOM 0 HB3 ALA A 38 -5.481 -2.775 -5.594 1.00 0.60 H new ATOM 599 N TYR A 39 -2.850 -1.546 -6.027 1.00 0.53 N ATOM 600 CA TYR A 39 -1.450 -1.572 -5.475 1.00 0.62 C ATOM 601 C TYR A 39 -0.606 -0.522 -6.182 1.00 0.56 C ATOM 602 O TYR A 39 0.352 -0.014 -5.633 1.00 0.57 O ATOM 603 CB TYR A 39 -0.793 -2.947 -5.690 1.00 0.80 C ATOM 604 CG TYR A 39 -1.837 -4.030 -5.652 1.00 0.79 C ATOM 605 CD1 TYR A 39 -2.567 -4.244 -4.483 1.00 1.68 C ATOM 606 CD2 TYR A 39 -2.091 -4.792 -6.791 1.00 2.45 C ATOM 607 CE1 TYR A 39 -3.554 -5.228 -4.450 1.00 1.72 C ATOM 608 CE2 TYR A 39 -3.078 -5.776 -6.763 1.00 2.43 C ATOM 609 CZ TYR A 39 -3.812 -5.997 -5.591 1.00 0.82 C ATOM 610 OH TYR A 39 -4.789 -6.970 -5.561 1.00 0.86 O ATOM 0 H TYR A 39 -3.037 -2.230 -6.760 1.00 0.53 H new ATOM 0 HA TYR A 39 -1.507 -1.367 -4.406 1.00 0.62 H new ATOM 0 HB2 TYR A 39 -0.274 -2.965 -6.648 1.00 0.80 H new ATOM 0 HB3 TYR A 39 -0.044 -3.126 -4.918 1.00 0.80 H new ATOM 0 HD1 TYR A 39 -2.368 -3.648 -3.604 1.00 1.68 H new ATOM 0 HD2 TYR A 39 -1.524 -4.620 -7.694 1.00 2.45 H new ATOM 0 HE1 TYR A 39 -4.119 -5.397 -3.545 1.00 1.72 H new ATOM 0 HE2 TYR A 39 -3.276 -6.368 -7.645 1.00 2.43 H new ATOM 0 HH TYR A 39 -5.602 -6.605 -5.154 1.00 0.86 H new ATOM 620 N ARG A 40 -0.950 -0.202 -7.398 1.00 0.55 N ATOM 621 CA ARG A 40 -0.174 0.809 -8.156 1.00 0.57 C ATOM 622 C ARG A 40 -0.565 2.205 -7.655 1.00 0.56 C ATOM 623 O ARG A 40 0.276 3.063 -7.458 1.00 0.59 O ATOM 624 CB ARG A 40 -0.505 0.657 -9.643 1.00 0.66 C ATOM 625 CG ARG A 40 0.788 0.651 -10.472 1.00 1.14 C ATOM 626 CD ARG A 40 1.540 1.976 -10.294 1.00 1.03 C ATOM 627 NE ARG A 40 1.342 2.844 -11.506 1.00 2.07 N ATOM 628 CZ ARG A 40 1.602 2.420 -12.725 1.00 2.66 C ATOM 629 NH1 ARG A 40 2.235 1.291 -12.938 1.00 2.97 N ATOM 630 NH2 ARG A 40 1.278 3.170 -13.742 1.00 3.89 N ATOM 0 H ARG A 40 -1.742 -0.603 -7.900 1.00 0.55 H new ATOM 0 HA ARG A 40 0.897 0.670 -8.012 1.00 0.57 H new ATOM 0 HB2 ARG A 40 -1.057 -0.268 -9.808 1.00 0.66 H new ATOM 0 HB3 ARG A 40 -1.150 1.474 -9.966 1.00 0.66 H new ATOM 0 HG2 ARG A 40 1.423 -0.180 -10.163 1.00 1.14 H new ATOM 0 HG3 ARG A 40 0.552 0.497 -11.525 1.00 1.14 H new ATOM 0 HD2 ARG A 40 1.180 2.492 -9.404 1.00 1.03 H new ATOM 0 HD3 ARG A 40 2.602 1.784 -10.143 1.00 1.03 H new ATOM 0 HE ARG A 40 0.994 3.794 -11.379 1.00 2.07 H new ATOM 0 HH11 ARG A 40 2.538 0.719 -12.149 1.00 2.97 H new ATOM 0 HH12 ARG A 40 2.424 0.985 -13.892 1.00 2.97 H new ATOM 0 HH21 ARG A 40 0.829 4.073 -13.587 1.00 3.89 H new ATOM 0 HH22 ARG A 40 1.474 2.854 -14.692 1.00 3.89 H new ATOM 644 N LYS A 41 -1.836 2.426 -7.431 1.00 0.62 N ATOM 645 CA LYS A 41 -2.293 3.754 -6.925 1.00 0.70 C ATOM 646 C LYS A 41 -1.868 3.901 -5.462 1.00 0.61 C ATOM 647 O LYS A 41 -1.409 4.947 -5.038 1.00 0.63 O ATOM 648 CB LYS A 41 -3.818 3.843 -7.027 1.00 0.83 C ATOM 649 CG LYS A 41 -4.209 4.324 -8.425 1.00 1.60 C ATOM 650 CD LYS A 41 -4.267 5.853 -8.442 1.00 1.59 C ATOM 651 CE LYS A 41 -4.648 6.332 -9.845 1.00 2.46 C ATOM 652 NZ LYS A 41 -4.016 7.656 -10.105 1.00 3.55 N ATOM 0 H LYS A 41 -2.578 1.741 -7.577 1.00 0.62 H new ATOM 0 HA LYS A 41 -1.847 4.550 -7.521 1.00 0.70 H new ATOM 0 HB2 LYS A 41 -4.264 2.868 -6.828 1.00 0.83 H new ATOM 0 HB3 LYS A 41 -4.204 4.530 -6.274 1.00 0.83 H new ATOM 0 HG2 LYS A 41 -3.485 3.969 -9.159 1.00 1.60 H new ATOM 0 HG3 LYS A 41 -5.177 3.910 -8.706 1.00 1.60 H new ATOM 0 HD2 LYS A 41 -4.996 6.208 -7.714 1.00 1.59 H new ATOM 0 HD3 LYS A 41 -3.301 6.268 -8.154 1.00 1.59 H new ATOM 0 HE2 LYS A 41 -4.320 5.607 -10.590 1.00 2.46 H new ATOM 0 HE3 LYS A 41 -5.732 6.411 -9.933 1.00 2.46 H new ATOM 0 HZ1 LYS A 41 -4.274 7.983 -11.058 1.00 3.55 H new ATOM 0 HZ2 LYS A 41 -4.350 8.344 -9.401 1.00 3.55 H new ATOM 0 HZ3 LYS A 41 -2.982 7.566 -10.038 1.00 3.55 H new ATOM 666 N ALA A 42 -2.009 2.850 -4.690 1.00 0.57 N ATOM 667 CA ALA A 42 -1.607 2.910 -3.254 1.00 0.57 C ATOM 668 C ALA A 42 -0.113 3.170 -3.169 1.00 0.58 C ATOM 669 O ALA A 42 0.350 3.902 -2.326 1.00 0.69 O ATOM 670 CB ALA A 42 -1.901 1.578 -2.567 1.00 0.69 C ATOM 0 H ALA A 42 -2.386 1.953 -4.996 1.00 0.57 H new ATOM 0 HA ALA A 42 -2.167 3.706 -2.764 1.00 0.57 H new ATOM 0 HB1 ALA A 42 -1.603 1.635 -1.520 1.00 0.69 H new ATOM 0 HB2 ALA A 42 -2.968 1.364 -2.630 1.00 0.69 H new ATOM 0 HB3 ALA A 42 -1.342 0.783 -3.060 1.00 0.69 H new ATOM 676 N ALA A 43 0.633 2.558 -4.041 1.00 0.65 N ATOM 677 CA ALA A 43 2.109 2.729 -4.044 1.00 0.80 C ATOM 678 C ALA A 43 2.477 4.162 -4.434 1.00 0.77 C ATOM 679 O ALA A 43 3.545 4.640 -4.108 1.00 0.90 O ATOM 680 CB ALA A 43 2.706 1.752 -5.046 1.00 1.01 C ATOM 0 H ALA A 43 0.275 1.935 -4.765 1.00 0.65 H new ATOM 0 HA ALA A 43 2.503 2.533 -3.047 1.00 0.80 H new ATOM 0 HB1 ALA A 43 3.790 1.864 -5.061 1.00 1.01 H new ATOM 0 HB2 ALA A 43 2.450 0.733 -4.757 1.00 1.01 H new ATOM 0 HB3 ALA A 43 2.306 1.959 -6.039 1.00 1.01 H new ATOM 686 N SER A 44 1.607 4.852 -5.126 1.00 0.74 N ATOM 687 CA SER A 44 1.917 6.257 -5.520 1.00 0.85 C ATOM 688 C SER A 44 1.928 7.129 -4.262 1.00 0.58 C ATOM 689 O SER A 44 2.820 7.929 -4.055 1.00 0.48 O ATOM 690 CB SER A 44 0.849 6.766 -6.489 1.00 1.07 C ATOM 691 OG SER A 44 1.123 8.122 -6.818 1.00 2.12 O ATOM 0 H SER A 44 0.699 4.504 -5.434 1.00 0.74 H new ATOM 0 HA SER A 44 2.890 6.300 -6.010 1.00 0.85 H new ATOM 0 HB2 SER A 44 0.839 6.155 -7.392 1.00 1.07 H new ATOM 0 HB3 SER A 44 -0.139 6.682 -6.037 1.00 1.07 H new ATOM 0 HG SER A 44 0.442 8.452 -7.440 1.00 2.12 H new ATOM 697 N VAL A 45 0.936 6.974 -3.424 1.00 0.54 N ATOM 698 CA VAL A 45 0.861 7.784 -2.168 1.00 0.40 C ATOM 699 C VAL A 45 1.561 7.052 -1.002 1.00 0.50 C ATOM 700 O VAL A 45 1.689 7.596 0.079 1.00 0.82 O ATOM 701 CB VAL A 45 -0.622 8.009 -1.825 1.00 0.48 C ATOM 702 CG1 VAL A 45 -1.324 6.658 -1.680 1.00 0.55 C ATOM 703 CG2 VAL A 45 -0.757 8.784 -0.509 1.00 0.56 C ATOM 0 H VAL A 45 0.168 6.316 -3.556 1.00 0.54 H new ATOM 0 HA VAL A 45 1.366 8.738 -2.320 1.00 0.40 H new ATOM 0 HB VAL A 45 -1.080 8.586 -2.628 1.00 0.48 H new ATOM 0 HG11 VAL A 45 -2.374 6.818 -1.437 1.00 0.55 H new ATOM 0 HG12 VAL A 45 -1.248 6.106 -2.617 1.00 0.55 H new ATOM 0 HG13 VAL A 45 -0.850 6.086 -0.883 1.00 0.55 H new ATOM 0 HG21 VAL A 45 -1.812 8.934 -0.282 1.00 0.56 H new ATOM 0 HG22 VAL A 45 -0.289 8.218 0.296 1.00 0.56 H new ATOM 0 HG23 VAL A 45 -0.265 9.752 -0.605 1.00 0.56 H new ATOM 713 N ILE A 46 1.993 5.829 -1.199 1.00 0.62 N ATOM 714 CA ILE A 46 2.654 5.075 -0.088 1.00 0.91 C ATOM 715 C ILE A 46 4.179 5.282 -0.141 1.00 0.84 C ATOM 716 O ILE A 46 4.796 5.603 0.853 1.00 0.94 O ATOM 717 CB ILE A 46 2.287 3.563 -0.217 1.00 1.32 C ATOM 718 CG1 ILE A 46 0.936 3.232 0.468 1.00 1.23 C ATOM 719 CG2 ILE A 46 3.361 2.664 0.400 1.00 2.12 C ATOM 720 CD1 ILE A 46 0.803 3.895 1.849 1.00 1.18 C ATOM 0 H ILE A 46 1.916 5.321 -2.080 1.00 0.62 H new ATOM 0 HA ILE A 46 2.303 5.445 0.875 1.00 0.91 H new ATOM 0 HB ILE A 46 2.211 3.370 -1.287 1.00 1.32 H new ATOM 0 HG12 ILE A 46 0.117 3.562 -0.171 1.00 1.23 H new ATOM 0 HG13 ILE A 46 0.841 2.151 0.576 1.00 1.23 H new ATOM 0 HG21 ILE A 46 3.069 1.620 0.290 1.00 2.12 H new ATOM 0 HG22 ILE A 46 4.311 2.830 -0.108 1.00 2.12 H new ATOM 0 HG23 ILE A 46 3.470 2.901 1.458 1.00 2.12 H new ATOM 0 HD11 ILE A 46 -0.160 3.633 2.287 1.00 1.18 H new ATOM 0 HD12 ILE A 46 1.605 3.545 2.499 1.00 1.18 H new ATOM 0 HD13 ILE A 46 0.870 4.978 1.741 1.00 1.18 H new ATOM 732 N ALA A 47 4.780 5.049 -1.274 1.00 0.79 N ATOM 733 CA ALA A 47 6.261 5.184 -1.390 1.00 0.77 C ATOM 734 C ALA A 47 6.687 6.637 -1.148 1.00 0.74 C ATOM 735 O ALA A 47 7.800 6.896 -0.731 1.00 0.93 O ATOM 736 CB ALA A 47 6.695 4.719 -2.772 1.00 0.81 C ATOM 0 H ALA A 47 4.306 4.768 -2.132 1.00 0.79 H new ATOM 0 HA ALA A 47 6.744 4.565 -0.634 1.00 0.77 H new ATOM 0 HB1 ALA A 47 7.777 4.815 -2.865 1.00 0.81 H new ATOM 0 HB2 ALA A 47 6.410 3.676 -2.911 1.00 0.81 H new ATOM 0 HB3 ALA A 47 6.210 5.333 -3.531 1.00 0.81 H new ATOM 742 N LYS A 48 5.800 7.582 -1.356 1.00 0.63 N ATOM 743 CA LYS A 48 6.147 9.013 -1.079 1.00 0.69 C ATOM 744 C LYS A 48 5.603 9.379 0.314 1.00 0.83 C ATOM 745 O LYS A 48 5.262 10.511 0.593 1.00 1.72 O ATOM 746 CB LYS A 48 5.505 9.915 -2.138 1.00 0.75 C ATOM 747 CG LYS A 48 6.483 10.126 -3.299 1.00 1.70 C ATOM 748 CD LYS A 48 6.443 11.589 -3.749 1.00 1.94 C ATOM 749 CE LYS A 48 5.209 11.821 -4.623 1.00 2.33 C ATOM 750 NZ LYS A 48 4.869 13.273 -4.629 1.00 3.03 N ATOM 0 H LYS A 48 4.854 7.425 -1.704 1.00 0.63 H new ATOM 0 HA LYS A 48 7.228 9.151 -1.110 1.00 0.69 H new ATOM 0 HB2 LYS A 48 4.583 9.463 -2.504 1.00 0.75 H new ATOM 0 HB3 LYS A 48 5.236 10.875 -1.697 1.00 0.75 H new ATOM 0 HG2 LYS A 48 7.493 9.858 -2.989 1.00 1.70 H new ATOM 0 HG3 LYS A 48 6.221 9.472 -4.131 1.00 1.70 H new ATOM 0 HD2 LYS A 48 6.415 12.247 -2.880 1.00 1.94 H new ATOM 0 HD3 LYS A 48 7.347 11.834 -4.306 1.00 1.94 H new ATOM 0 HE2 LYS A 48 5.401 11.477 -5.640 1.00 2.33 H new ATOM 0 HE3 LYS A 48 4.367 11.241 -4.244 1.00 2.33 H new ATOM 0 HZ1 LYS A 48 4.030 13.431 -5.223 1.00 3.03 H new ATOM 0 HZ2 LYS A 48 4.669 13.587 -3.658 1.00 3.03 H new ATOM 0 HZ3 LYS A 48 5.670 13.816 -5.010 1.00 3.03 H new ATOM 764 N TYR A 49 5.515 8.399 1.174 1.00 1.05 N ATOM 765 CA TYR A 49 4.994 8.588 2.549 1.00 1.05 C ATOM 766 C TYR A 49 6.155 8.366 3.531 1.00 0.89 C ATOM 767 O TYR A 49 7.119 7.720 3.165 1.00 0.99 O ATOM 768 CB TYR A 49 3.910 7.507 2.755 1.00 1.46 C ATOM 769 CG TYR A 49 2.773 7.979 3.636 1.00 1.18 C ATOM 770 CD1 TYR A 49 2.310 9.299 3.574 1.00 1.62 C ATOM 771 CD2 TYR A 49 2.179 7.074 4.526 1.00 2.10 C ATOM 772 CE1 TYR A 49 1.265 9.710 4.399 1.00 1.91 C ATOM 773 CE2 TYR A 49 1.127 7.491 5.350 1.00 2.03 C ATOM 774 CZ TYR A 49 0.672 8.811 5.289 1.00 1.46 C ATOM 775 OH TYR A 49 -0.363 9.223 6.100 1.00 1.88 O ATOM 0 H TYR A 49 5.795 7.441 0.965 1.00 1.05 H new ATOM 0 HA TYR A 49 4.579 9.583 2.708 1.00 1.05 H new ATOM 0 HB2 TYR A 49 3.512 7.208 1.785 1.00 1.46 H new ATOM 0 HB3 TYR A 49 4.365 6.622 3.200 1.00 1.46 H new ATOM 0 HD1 TYR A 49 2.763 9.998 2.887 1.00 1.62 H new ATOM 0 HD2 TYR A 49 2.533 6.055 4.576 1.00 2.10 H new ATOM 0 HE1 TYR A 49 0.911 10.729 4.350 1.00 1.91 H new ATOM 0 HE2 TYR A 49 0.667 6.792 6.033 1.00 2.03 H new ATOM 0 HH TYR A 49 0.001 9.608 6.925 1.00 1.88 H new ATOM 785 N PRO A 50 6.056 8.859 4.759 1.00 0.88 N ATOM 786 CA PRO A 50 7.130 8.636 5.742 1.00 0.92 C ATOM 787 C PRO A 50 7.346 7.127 5.941 1.00 1.00 C ATOM 788 O PRO A 50 8.384 6.706 6.411 1.00 1.17 O ATOM 789 CB PRO A 50 6.642 9.311 7.031 1.00 1.12 C ATOM 790 CG PRO A 50 5.342 10.077 6.687 1.00 1.22 C ATOM 791 CD PRO A 50 4.921 9.659 5.271 1.00 1.11 C ATOM 0 HA PRO A 50 8.087 9.048 5.423 1.00 0.92 H new ATOM 0 HB2 PRO A 50 6.456 8.568 7.807 1.00 1.12 H new ATOM 0 HB3 PRO A 50 7.399 9.993 7.418 1.00 1.12 H new ATOM 0 HG2 PRO A 50 4.557 9.842 7.406 1.00 1.22 H new ATOM 0 HG3 PRO A 50 5.507 11.153 6.736 1.00 1.22 H new ATOM 0 HD2 PRO A 50 4.001 9.074 5.288 1.00 1.11 H new ATOM 0 HD3 PRO A 50 4.734 10.529 4.641 1.00 1.11 H new ATOM 799 N HIS A 51 6.379 6.306 5.561 1.00 1.05 N ATOM 800 CA HIS A 51 6.537 4.825 5.695 1.00 1.30 C ATOM 801 C HIS A 51 6.560 4.416 7.165 1.00 1.31 C ATOM 802 O HIS A 51 7.330 4.929 7.952 1.00 2.24 O ATOM 803 CB HIS A 51 7.826 4.357 5.008 1.00 1.69 C ATOM 804 CG HIS A 51 7.887 4.914 3.611 1.00 1.46 C ATOM 805 ND1 HIS A 51 9.035 5.493 3.095 1.00 2.16 N ATOM 806 CD2 HIS A 51 6.948 4.986 2.612 1.00 2.69 C ATOM 807 CE1 HIS A 51 8.760 5.886 1.837 1.00 3.00 C ATOM 808 NE2 HIS A 51 7.501 5.600 1.493 1.00 3.55 N ATOM 0 H HIS A 51 5.489 6.608 5.164 1.00 1.05 H new ATOM 0 HA HIS A 51 5.684 4.350 5.211 1.00 1.30 H new ATOM 0 HB2 HIS A 51 8.694 4.686 5.579 1.00 1.69 H new ATOM 0 HB3 HIS A 51 7.859 3.268 4.977 1.00 1.69 H new ATOM 0 HD1 HIS A 51 9.926 5.602 3.580 1.00 2.16 H new ATOM 0 HD2 HIS A 51 5.934 4.621 2.684 1.00 2.69 H new ATOM 0 HE1 HIS A 51 9.470 6.373 1.185 1.00 3.00 H new ATOM 816 N LYS A 52 5.709 3.473 7.515 1.00 0.95 N ATOM 817 CA LYS A 52 5.602 2.942 8.918 1.00 1.05 C ATOM 818 C LYS A 52 4.709 3.847 9.784 1.00 1.06 C ATOM 819 O LYS A 52 3.876 3.360 10.521 1.00 2.28 O ATOM 820 CB LYS A 52 6.985 2.798 9.576 1.00 1.47 C ATOM 821 CG LYS A 52 6.865 1.932 10.832 1.00 2.37 C ATOM 822 CD LYS A 52 7.990 2.287 11.806 1.00 2.79 C ATOM 823 CE LYS A 52 7.543 1.983 13.237 1.00 3.88 C ATOM 824 NZ LYS A 52 8.704 2.125 14.162 1.00 4.73 N ATOM 0 H LYS A 52 5.061 3.035 6.860 1.00 0.95 H new ATOM 0 HA LYS A 52 5.148 1.954 8.851 1.00 1.05 H new ATOM 0 HB2 LYS A 52 7.687 2.346 8.876 1.00 1.47 H new ATOM 0 HB3 LYS A 52 7.380 3.780 9.835 1.00 1.47 H new ATOM 0 HG2 LYS A 52 5.896 2.091 11.305 1.00 2.37 H new ATOM 0 HG3 LYS A 52 6.920 0.877 10.565 1.00 2.37 H new ATOM 0 HD2 LYS A 52 8.887 1.716 11.565 1.00 2.79 H new ATOM 0 HD3 LYS A 52 8.248 3.342 11.711 1.00 2.79 H new ATOM 0 HE2 LYS A 52 6.744 2.663 13.532 1.00 3.88 H new ATOM 0 HE3 LYS A 52 7.139 0.972 13.296 1.00 3.88 H new ATOM 0 HZ1 LYS A 52 8.400 1.918 15.135 1.00 4.73 H new ATOM 0 HZ2 LYS A 52 9.453 1.459 13.884 1.00 4.73 H new ATOM 0 HZ3 LYS A 52 9.070 3.097 14.113 1.00 4.73 H new ATOM 838 N ILE A 53 4.887 5.151 9.709 1.00 2.03 N ATOM 839 CA ILE A 53 4.071 6.119 10.524 1.00 2.51 C ATOM 840 C ILE A 53 3.942 5.656 11.985 1.00 2.97 C ATOM 841 O ILE A 53 4.608 4.733 12.414 1.00 3.67 O ATOM 842 CB ILE A 53 2.682 6.322 9.891 1.00 2.55 C ATOM 843 CG1 ILE A 53 1.871 5.025 9.920 1.00 2.51 C ATOM 844 CG2 ILE A 53 2.850 6.769 8.439 1.00 2.52 C ATOM 845 CD1 ILE A 53 0.431 5.319 9.494 1.00 2.84 C ATOM 0 H ILE A 53 5.579 5.594 9.104 1.00 2.03 H new ATOM 0 HA ILE A 53 4.594 7.075 10.527 1.00 2.51 H new ATOM 0 HB ILE A 53 2.150 7.081 10.465 1.00 2.55 H new ATOM 0 HG12 ILE A 53 2.317 4.289 9.251 1.00 2.51 H new ATOM 0 HG13 ILE A 53 1.886 4.596 10.922 1.00 2.51 H new ATOM 0 HG21 ILE A 53 1.869 6.914 7.987 1.00 2.52 H new ATOM 0 HG22 ILE A 53 3.405 7.706 8.409 1.00 2.52 H new ATOM 0 HG23 ILE A 53 3.396 6.006 7.884 1.00 2.52 H new ATOM 0 HD11 ILE A 53 -0.150 4.397 9.514 1.00 2.84 H new ATOM 0 HD12 ILE A 53 -0.011 6.041 10.180 1.00 2.84 H new ATOM 0 HD13 ILE A 53 0.427 5.729 8.484 1.00 2.84 H new ATOM 857 N LYS A 54 3.115 6.317 12.757 1.00 2.81 N ATOM 858 CA LYS A 54 2.963 5.942 14.195 1.00 3.28 C ATOM 859 C LYS A 54 1.838 4.911 14.374 1.00 2.97 C ATOM 860 O LYS A 54 2.089 3.727 14.494 1.00 3.29 O ATOM 861 CB LYS A 54 2.654 7.198 15.016 1.00 3.64 C ATOM 862 CG LYS A 54 3.964 7.856 15.452 1.00 4.53 C ATOM 863 CD LYS A 54 4.588 8.588 14.262 1.00 5.48 C ATOM 864 CE LYS A 54 5.654 9.564 14.766 1.00 6.70 C ATOM 865 NZ LYS A 54 5.039 10.906 14.973 1.00 7.51 N ATOM 0 H LYS A 54 2.538 7.101 12.452 1.00 2.81 H new ATOM 0 HA LYS A 54 3.894 5.495 14.542 1.00 3.28 H new ATOM 0 HB2 LYS A 54 2.063 7.897 14.424 1.00 3.64 H new ATOM 0 HB3 LYS A 54 2.057 6.937 15.890 1.00 3.64 H new ATOM 0 HG2 LYS A 54 3.778 8.556 16.266 1.00 4.53 H new ATOM 0 HG3 LYS A 54 4.654 7.102 15.831 1.00 4.53 H new ATOM 0 HD2 LYS A 54 5.033 7.871 13.573 1.00 5.48 H new ATOM 0 HD3 LYS A 54 3.819 9.127 13.709 1.00 5.48 H new ATOM 0 HE2 LYS A 54 6.083 9.201 15.700 1.00 6.70 H new ATOM 0 HE3 LYS A 54 6.469 9.633 14.046 1.00 6.70 H new ATOM 0 HZ1 LYS A 54 5.762 11.570 15.315 1.00 7.51 H new ATOM 0 HZ2 LYS A 54 4.650 11.252 14.073 1.00 7.51 H new ATOM 0 HZ3 LYS A 54 4.275 10.833 15.675 1.00 7.51 H new ATOM 879 N SER A 55 0.605 5.355 14.412 1.00 2.80 N ATOM 880 CA SER A 55 -0.535 4.409 14.607 1.00 2.80 C ATOM 881 C SER A 55 -0.694 3.507 13.377 1.00 2.79 C ATOM 882 O SER A 55 -0.277 2.364 13.382 1.00 3.47 O ATOM 883 CB SER A 55 -1.822 5.205 14.837 1.00 2.65 C ATOM 884 OG SER A 55 -1.792 6.389 14.049 1.00 3.26 O ATOM 0 H SER A 55 0.340 6.335 14.316 1.00 2.80 H new ATOM 0 HA SER A 55 -0.333 3.782 15.475 1.00 2.80 H new ATOM 0 HB2 SER A 55 -2.689 4.600 14.572 1.00 2.65 H new ATOM 0 HB3 SER A 55 -1.922 5.460 15.892 1.00 2.65 H new ATOM 0 HG SER A 55 -2.616 6.899 14.194 1.00 3.26 H new ATOM 890 N GLY A 56 -1.304 4.008 12.332 1.00 2.73 N ATOM 891 CA GLY A 56 -1.506 3.181 11.106 1.00 2.90 C ATOM 892 C GLY A 56 -2.778 3.639 10.386 1.00 2.36 C ATOM 893 O GLY A 56 -2.910 3.484 9.188 1.00 2.58 O ATOM 0 H GLY A 56 -1.672 4.958 12.276 1.00 2.73 H new ATOM 0 HA2 GLY A 56 -0.646 3.277 10.444 1.00 2.90 H new ATOM 0 HA3 GLY A 56 -1.586 2.127 11.374 1.00 2.90 H new ATOM 897 N ALA A 57 -3.713 4.204 11.113 1.00 1.90 N ATOM 898 CA ALA A 57 -4.981 4.678 10.481 1.00 1.85 C ATOM 899 C ALA A 57 -4.684 5.774 9.447 1.00 1.38 C ATOM 900 O ALA A 57 -5.518 6.088 8.619 1.00 1.61 O ATOM 901 CB ALA A 57 -5.906 5.241 11.562 1.00 1.94 C ATOM 0 H ALA A 57 -3.650 4.357 12.120 1.00 1.90 H new ATOM 0 HA ALA A 57 -5.462 3.838 9.980 1.00 1.85 H new ATOM 0 HB1 ALA A 57 -6.832 5.588 11.104 1.00 1.94 H new ATOM 0 HB2 ALA A 57 -6.131 4.462 12.290 1.00 1.94 H new ATOM 0 HB3 ALA A 57 -5.415 6.075 12.063 1.00 1.94 H new ATOM 907 N GLU A 58 -3.510 6.363 9.487 1.00 0.99 N ATOM 908 CA GLU A 58 -3.171 7.435 8.505 1.00 0.84 C ATOM 909 C GLU A 58 -3.191 6.855 7.087 1.00 0.75 C ATOM 910 O GLU A 58 -3.585 7.513 6.143 1.00 0.79 O ATOM 911 CB GLU A 58 -1.776 7.985 8.815 1.00 1.21 C ATOM 912 CG GLU A 58 -1.900 9.235 9.690 1.00 2.15 C ATOM 913 CD GLU A 58 -0.510 9.819 9.947 1.00 2.55 C ATOM 914 OE1 GLU A 58 0.332 9.094 10.451 1.00 2.79 O ATOM 915 OE2 GLU A 58 -0.311 10.982 9.636 1.00 3.70 O ATOM 0 H GLU A 58 -2.774 6.145 10.159 1.00 0.99 H new ATOM 0 HA GLU A 58 -3.903 8.240 8.576 1.00 0.84 H new ATOM 0 HB2 GLU A 58 -1.181 7.228 9.326 1.00 1.21 H new ATOM 0 HB3 GLU A 58 -1.255 8.227 7.889 1.00 1.21 H new ATOM 0 HG2 GLU A 58 -2.531 9.975 9.198 1.00 2.15 H new ATOM 0 HG3 GLU A 58 -2.381 8.984 10.635 1.00 2.15 H new ATOM 922 N ALA A 59 -2.772 5.623 6.929 1.00 1.01 N ATOM 923 CA ALA A 59 -2.767 4.994 5.572 1.00 1.18 C ATOM 924 C ALA A 59 -4.184 5.009 4.988 1.00 1.29 C ATOM 925 O ALA A 59 -4.369 5.053 3.786 1.00 1.37 O ATOM 926 CB ALA A 59 -2.276 3.550 5.678 1.00 1.68 C ATOM 0 H ALA A 59 -2.433 5.025 7.683 1.00 1.01 H new ATOM 0 HA ALA A 59 -2.101 5.558 4.919 1.00 1.18 H new ATOM 0 HB1 ALA A 59 -2.273 3.093 4.688 1.00 1.68 H new ATOM 0 HB2 ALA A 59 -1.265 3.538 6.086 1.00 1.68 H new ATOM 0 HB3 ALA A 59 -2.939 2.988 6.335 1.00 1.68 H new ATOM 932 N LYS A 60 -5.183 4.975 5.835 1.00 1.46 N ATOM 933 CA LYS A 60 -6.590 4.989 5.344 1.00 1.84 C ATOM 934 C LYS A 60 -6.967 6.401 4.886 1.00 1.74 C ATOM 935 O LYS A 60 -7.606 6.575 3.864 1.00 1.98 O ATOM 936 CB LYS A 60 -7.531 4.551 6.470 1.00 2.21 C ATOM 937 CG LYS A 60 -8.872 4.119 5.874 1.00 2.18 C ATOM 938 CD LYS A 60 -9.582 3.170 6.841 1.00 2.87 C ATOM 939 CE LYS A 60 -10.549 3.965 7.721 1.00 2.58 C ATOM 940 NZ LYS A 60 -11.737 4.367 6.915 1.00 2.77 N ATOM 0 H LYS A 60 -5.081 4.938 6.849 1.00 1.46 H new ATOM 0 HA LYS A 60 -6.682 4.301 4.503 1.00 1.84 H new ATOM 0 HB2 LYS A 60 -7.087 3.728 7.030 1.00 2.21 H new ATOM 0 HB3 LYS A 60 -7.680 5.370 7.173 1.00 2.21 H new ATOM 0 HG2 LYS A 60 -9.495 4.993 5.683 1.00 2.18 H new ATOM 0 HG3 LYS A 60 -8.713 3.625 4.915 1.00 2.18 H new ATOM 0 HD2 LYS A 60 -10.125 2.406 6.284 1.00 2.87 H new ATOM 0 HD3 LYS A 60 -8.851 2.653 7.462 1.00 2.87 H new ATOM 0 HE2 LYS A 60 -10.862 3.362 8.574 1.00 2.58 H new ATOM 0 HE3 LYS A 60 -10.051 4.849 8.121 1.00 2.58 H new ATOM 0 HZ1 LYS A 60 -12.542 4.547 7.549 1.00 2.77 H new ATOM 0 HZ2 LYS A 60 -11.517 5.232 6.380 1.00 2.77 H new ATOM 0 HZ3 LYS A 60 -11.982 3.603 6.253 1.00 2.77 H new ATOM 954 N LYS A 61 -6.579 7.411 5.630 1.00 1.56 N ATOM 955 CA LYS A 61 -6.921 8.810 5.227 1.00 1.77 C ATOM 956 C LYS A 61 -6.290 9.128 3.855 1.00 1.61 C ATOM 957 O LYS A 61 -6.697 10.055 3.182 1.00 1.77 O ATOM 958 CB LYS A 61 -6.450 9.804 6.325 1.00 1.84 C ATOM 959 CG LYS A 61 -5.023 10.324 6.065 1.00 1.62 C ATOM 960 CD LYS A 61 -4.439 10.911 7.353 1.00 2.05 C ATOM 961 CE LYS A 61 -3.083 11.561 7.053 1.00 2.29 C ATOM 962 NZ LYS A 61 -3.018 12.899 7.705 1.00 2.78 N ATOM 0 H LYS A 61 -6.043 7.326 6.494 1.00 1.56 H new ATOM 0 HA LYS A 61 -8.001 8.913 5.127 1.00 1.77 H new ATOM 0 HB2 LYS A 61 -7.140 10.647 6.370 1.00 1.84 H new ATOM 0 HB3 LYS A 61 -6.484 9.312 7.297 1.00 1.84 H new ATOM 0 HG2 LYS A 61 -4.391 9.512 5.706 1.00 1.62 H new ATOM 0 HG3 LYS A 61 -5.040 11.084 5.284 1.00 1.62 H new ATOM 0 HD2 LYS A 61 -5.123 11.649 7.771 1.00 2.05 H new ATOM 0 HD3 LYS A 61 -4.320 10.127 8.101 1.00 2.05 H new ATOM 0 HE2 LYS A 61 -2.275 10.927 7.418 1.00 2.29 H new ATOM 0 HE3 LYS A 61 -2.947 11.662 5.976 1.00 2.29 H new ATOM 0 HZ1 LYS A 61 -2.098 13.340 7.502 1.00 2.78 H new ATOM 0 HZ2 LYS A 61 -3.780 13.502 7.336 1.00 2.78 H new ATOM 0 HZ3 LYS A 61 -3.130 12.790 8.733 1.00 2.78 H new ATOM 976 N LEU A 62 -5.295 8.368 3.444 1.00 1.35 N ATOM 977 CA LEU A 62 -4.630 8.624 2.123 1.00 1.27 C ATOM 978 C LEU A 62 -5.698 8.734 1.005 1.00 1.32 C ATOM 979 O LEU A 62 -6.344 7.752 0.699 1.00 1.47 O ATOM 980 CB LEU A 62 -3.692 7.457 1.784 1.00 1.28 C ATOM 981 CG LEU A 62 -2.639 7.269 2.885 1.00 1.36 C ATOM 982 CD1 LEU A 62 -1.740 6.086 2.523 1.00 1.42 C ATOM 983 CD2 LEU A 62 -1.781 8.531 3.011 1.00 1.38 C ATOM 0 H LEU A 62 -4.916 7.580 3.969 1.00 1.35 H new ATOM 0 HA LEU A 62 -4.066 9.554 2.190 1.00 1.27 H new ATOM 0 HB2 LEU A 62 -4.271 6.541 1.667 1.00 1.28 H new ATOM 0 HB3 LEU A 62 -3.199 7.646 0.831 1.00 1.28 H new ATOM 0 HG LEU A 62 -3.142 7.081 3.834 1.00 1.36 H new ATOM 0 HD11 LEU A 62 -0.990 5.948 3.302 1.00 1.42 H new ATOM 0 HD12 LEU A 62 -2.344 5.183 2.437 1.00 1.42 H new ATOM 0 HD13 LEU A 62 -1.244 6.283 1.572 1.00 1.42 H new ATOM 0 HD21 LEU A 62 -1.037 8.388 3.795 1.00 1.38 H new ATOM 0 HD22 LEU A 62 -1.278 8.725 2.064 1.00 1.38 H new ATOM 0 HD23 LEU A 62 -2.417 9.379 3.265 1.00 1.38 H new ATOM 995 N PRO A 63 -5.871 9.912 0.419 1.00 1.45 N ATOM 996 CA PRO A 63 -6.874 10.090 -0.651 1.00 1.64 C ATOM 997 C PRO A 63 -6.581 9.145 -1.823 1.00 1.69 C ATOM 998 O PRO A 63 -7.469 8.784 -2.572 1.00 3.00 O ATOM 999 CB PRO A 63 -6.736 11.558 -1.086 1.00 1.92 C ATOM 1000 CG PRO A 63 -5.648 12.215 -0.201 1.00 2.02 C ATOM 1001 CD PRO A 63 -5.111 11.139 0.754 1.00 1.67 C ATOM 0 HA PRO A 63 -7.884 9.860 -0.311 1.00 1.64 H new ATOM 0 HB2 PRO A 63 -6.460 11.620 -2.139 1.00 1.92 H new ATOM 0 HB3 PRO A 63 -7.686 12.080 -0.974 1.00 1.92 H new ATOM 0 HG2 PRO A 63 -4.843 12.615 -0.818 1.00 2.02 H new ATOM 0 HG3 PRO A 63 -6.065 13.051 0.360 1.00 2.02 H new ATOM 0 HD2 PRO A 63 -4.040 10.989 0.617 1.00 1.67 H new ATOM 0 HD3 PRO A 63 -5.262 11.425 1.795 1.00 1.67 H new ATOM 1009 N GLY A 64 -5.344 8.746 -1.985 1.00 1.60 N ATOM 1010 CA GLY A 64 -4.990 7.826 -3.105 1.00 1.91 C ATOM 1011 C GLY A 64 -5.439 6.404 -2.768 1.00 1.56 C ATOM 1012 O GLY A 64 -5.809 5.640 -3.639 1.00 1.77 O ATOM 0 H GLY A 64 -4.564 9.019 -1.388 1.00 1.60 H new ATOM 0 HA2 GLY A 64 -5.467 8.159 -4.026 1.00 1.91 H new ATOM 0 HA3 GLY A 64 -3.914 7.846 -3.278 1.00 1.91 H new ATOM 1016 N VAL A 65 -5.406 6.041 -1.508 1.00 1.36 N ATOM 1017 CA VAL A 65 -5.830 4.659 -1.109 1.00 1.45 C ATOM 1018 C VAL A 65 -6.821 4.757 0.055 1.00 1.59 C ATOM 1019 O VAL A 65 -6.515 5.308 1.096 1.00 2.18 O ATOM 1020 CB VAL A 65 -4.618 3.786 -0.674 1.00 1.60 C ATOM 1021 CG1 VAL A 65 -4.512 2.569 -1.594 1.00 2.22 C ATOM 1022 CG2 VAL A 65 -3.295 4.566 -0.743 1.00 1.61 C ATOM 0 H VAL A 65 -5.105 6.640 -0.739 1.00 1.36 H new ATOM 0 HA VAL A 65 -6.294 4.184 -1.974 1.00 1.45 H new ATOM 0 HB VAL A 65 -4.786 3.482 0.359 1.00 1.60 H new ATOM 0 HG11 VAL A 65 -3.663 1.956 -1.290 1.00 2.22 H new ATOM 0 HG12 VAL A 65 -5.427 1.981 -1.526 1.00 2.22 H new ATOM 0 HG13 VAL A 65 -4.370 2.902 -2.622 1.00 2.22 H new ATOM 0 HG21 VAL A 65 -2.475 3.919 -0.431 1.00 1.61 H new ATOM 0 HG22 VAL A 65 -3.124 4.902 -1.766 1.00 1.61 H new ATOM 0 HG23 VAL A 65 -3.347 5.430 -0.081 1.00 1.61 H new ATOM 1032 N GLY A 66 -8.002 4.220 -0.115 1.00 1.70 N ATOM 1033 CA GLY A 66 -9.018 4.273 0.976 1.00 2.05 C ATOM 1034 C GLY A 66 -10.216 3.399 0.601 1.00 2.08 C ATOM 1035 O GLY A 66 -11.355 3.812 0.716 1.00 3.45 O ATOM 0 H GLY A 66 -8.306 3.746 -0.965 1.00 1.70 H new ATOM 0 HA2 GLY A 66 -8.580 3.926 1.912 1.00 2.05 H new ATOM 0 HA3 GLY A 66 -9.341 5.302 1.137 1.00 2.05 H new ATOM 1039 N THR A 67 -9.965 2.195 0.149 1.00 1.57 N ATOM 1040 CA THR A 67 -11.085 1.290 -0.239 1.00 2.22 C ATOM 1041 C THR A 67 -10.792 -0.133 0.245 1.00 1.76 C ATOM 1042 O THR A 67 -11.652 -0.797 0.793 1.00 2.70 O ATOM 1043 CB THR A 67 -11.234 1.284 -1.763 1.00 3.20 C ATOM 1044 OG1 THR A 67 -10.004 0.893 -2.355 1.00 3.87 O ATOM 1045 CG2 THR A 67 -11.614 2.686 -2.246 1.00 4.40 C ATOM 0 H THR A 67 -9.031 1.802 0.033 1.00 1.57 H new ATOM 0 HA THR A 67 -12.008 1.646 0.219 1.00 2.22 H new ATOM 0 HB THR A 67 -12.015 0.580 -2.050 1.00 3.20 H new ATOM 0 HG1 THR A 67 -10.098 0.887 -3.330 1.00 3.87 H new ATOM 0 HG21 THR A 67 -11.720 2.681 -3.331 1.00 4.40 H new ATOM 0 HG22 THR A 67 -12.558 2.984 -1.791 1.00 4.40 H new ATOM 0 HG23 THR A 67 -10.835 3.393 -1.961 1.00 4.40 H new ATOM 1053 N LYS A 68 -9.587 -0.606 0.044 1.00 1.44 N ATOM 1054 CA LYS A 68 -9.240 -1.989 0.488 1.00 1.09 C ATOM 1055 C LYS A 68 -7.733 -2.095 0.741 1.00 0.95 C ATOM 1056 O LYS A 68 -7.303 -2.672 1.722 1.00 1.18 O ATOM 1057 CB LYS A 68 -9.643 -2.986 -0.598 1.00 1.20 C ATOM 1058 CG LYS A 68 -9.673 -4.398 -0.009 1.00 1.99 C ATOM 1059 CD LYS A 68 -10.994 -4.615 0.731 1.00 2.64 C ATOM 1060 CE LYS A 68 -10.774 -5.580 1.897 1.00 4.18 C ATOM 1061 NZ LYS A 68 -11.000 -6.979 1.432 1.00 4.75 N ATOM 0 H LYS A 68 -8.830 -0.094 -0.408 1.00 1.44 H new ATOM 0 HA LYS A 68 -9.774 -2.213 1.411 1.00 1.09 H new ATOM 0 HB2 LYS A 68 -10.623 -2.727 -0.999 1.00 1.20 H new ATOM 0 HB3 LYS A 68 -8.937 -2.941 -1.427 1.00 1.20 H new ATOM 0 HG2 LYS A 68 -9.563 -5.137 -0.803 1.00 1.99 H new ATOM 0 HG3 LYS A 68 -8.835 -4.536 0.674 1.00 1.99 H new ATOM 0 HD2 LYS A 68 -11.377 -3.663 1.100 1.00 2.64 H new ATOM 0 HD3 LYS A 68 -11.743 -5.017 0.049 1.00 2.64 H new ATOM 0 HE2 LYS A 68 -9.761 -5.473 2.285 1.00 4.18 H new ATOM 0 HE3 LYS A 68 -11.455 -5.342 2.714 1.00 4.18 H new ATOM 0 HZ1 LYS A 68 -10.851 -7.636 2.224 1.00 4.75 H new ATOM 0 HZ2 LYS A 68 -11.974 -7.075 1.081 1.00 4.75 H new ATOM 0 HZ3 LYS A 68 -10.333 -7.202 0.666 1.00 4.75 H new ATOM 1075 N ILE A 69 -6.928 -1.548 -0.137 1.00 0.79 N ATOM 1076 CA ILE A 69 -5.446 -1.622 0.047 1.00 0.67 C ATOM 1077 C ILE A 69 -5.051 -0.943 1.364 1.00 0.76 C ATOM 1078 O ILE A 69 -4.034 -1.265 1.950 1.00 0.77 O ATOM 1079 CB ILE A 69 -4.748 -0.927 -1.131 1.00 0.65 C ATOM 1080 CG1 ILE A 69 -5.174 -1.593 -2.449 1.00 0.73 C ATOM 1081 CG2 ILE A 69 -3.225 -1.029 -0.973 1.00 0.73 C ATOM 1082 CD1 ILE A 69 -4.787 -3.075 -2.444 1.00 2.40 C ATOM 0 H ILE A 69 -7.235 -1.053 -0.974 1.00 0.79 H new ATOM 0 HA ILE A 69 -5.137 -2.667 0.082 1.00 0.67 H new ATOM 0 HB ILE A 69 -5.036 0.124 -1.145 1.00 0.65 H new ATOM 0 HG12 ILE A 69 -6.251 -1.492 -2.584 1.00 0.73 H new ATOM 0 HG13 ILE A 69 -4.698 -1.089 -3.290 1.00 0.73 H new ATOM 0 HG21 ILE A 69 -2.738 -0.533 -1.813 1.00 0.73 H new ATOM 0 HG22 ILE A 69 -2.923 -0.548 -0.043 1.00 0.73 H new ATOM 0 HG23 ILE A 69 -2.931 -2.078 -0.951 1.00 0.73 H new ATOM 0 HD11 ILE A 69 -5.095 -3.535 -3.383 1.00 2.40 H new ATOM 0 HD12 ILE A 69 -3.707 -3.169 -2.331 1.00 2.40 H new ATOM 0 HD13 ILE A 69 -5.284 -3.578 -1.614 1.00 2.40 H new ATOM 1094 N ALA A 70 -5.845 -0.012 1.835 1.00 0.91 N ATOM 1095 CA ALA A 70 -5.515 0.683 3.118 1.00 1.08 C ATOM 1096 C ALA A 70 -5.441 -0.344 4.250 1.00 1.13 C ATOM 1097 O ALA A 70 -4.599 -0.256 5.126 1.00 1.18 O ATOM 1098 CB ALA A 70 -6.598 1.715 3.434 1.00 1.29 C ATOM 0 H ALA A 70 -6.707 0.296 1.386 1.00 0.91 H new ATOM 0 HA ALA A 70 -4.553 1.186 3.021 1.00 1.08 H new ATOM 0 HB1 ALA A 70 -6.357 2.221 4.369 1.00 1.29 H new ATOM 0 HB2 ALA A 70 -6.649 2.447 2.628 1.00 1.29 H new ATOM 0 HB3 ALA A 70 -7.561 1.214 3.531 1.00 1.29 H new ATOM 1104 N GLU A 71 -6.313 -1.320 4.234 1.00 1.21 N ATOM 1105 CA GLU A 71 -6.296 -2.364 5.300 1.00 1.36 C ATOM 1106 C GLU A 71 -4.989 -3.151 5.210 1.00 1.23 C ATOM 1107 O GLU A 71 -4.437 -3.573 6.208 1.00 1.27 O ATOM 1108 CB GLU A 71 -7.481 -3.314 5.107 1.00 1.54 C ATOM 1109 CG GLU A 71 -7.943 -3.839 6.467 1.00 1.84 C ATOM 1110 CD GLU A 71 -9.419 -4.234 6.388 1.00 2.32 C ATOM 1111 OE1 GLU A 71 -9.786 -4.885 5.423 1.00 2.61 O ATOM 1112 OE2 GLU A 71 -10.157 -3.879 7.292 1.00 3.43 O ATOM 0 H GLU A 71 -7.038 -1.438 3.526 1.00 1.21 H new ATOM 0 HA GLU A 71 -6.372 -1.890 6.279 1.00 1.36 H new ATOM 0 HB2 GLU A 71 -8.300 -2.794 4.609 1.00 1.54 H new ATOM 0 HB3 GLU A 71 -7.193 -4.145 4.464 1.00 1.54 H new ATOM 0 HG2 GLU A 71 -7.341 -4.699 6.760 1.00 1.84 H new ATOM 0 HG3 GLU A 71 -7.801 -3.075 7.231 1.00 1.84 H new ATOM 1119 N LYS A 72 -4.490 -3.347 4.014 1.00 1.11 N ATOM 1120 CA LYS A 72 -3.214 -4.101 3.844 1.00 1.06 C ATOM 1121 C LYS A 72 -2.069 -3.298 4.461 1.00 0.92 C ATOM 1122 O LYS A 72 -1.111 -3.854 4.968 1.00 0.92 O ATOM 1123 CB LYS A 72 -2.944 -4.319 2.354 1.00 1.05 C ATOM 1124 CG LYS A 72 -3.646 -5.597 1.889 1.00 1.63 C ATOM 1125 CD LYS A 72 -2.863 -6.219 0.731 1.00 1.44 C ATOM 1126 CE LYS A 72 -3.555 -7.508 0.284 1.00 2.00 C ATOM 1127 NZ LYS A 72 -2.552 -8.421 -0.335 1.00 2.38 N ATOM 0 H LYS A 72 -4.914 -3.016 3.148 1.00 1.11 H new ATOM 0 HA LYS A 72 -3.290 -5.068 4.341 1.00 1.06 H new ATOM 0 HB2 LYS A 72 -3.303 -3.465 1.780 1.00 1.05 H new ATOM 0 HB3 LYS A 72 -1.871 -4.395 2.175 1.00 1.05 H new ATOM 0 HG2 LYS A 72 -3.719 -6.305 2.714 1.00 1.63 H new ATOM 0 HG3 LYS A 72 -4.664 -5.370 1.573 1.00 1.63 H new ATOM 0 HD2 LYS A 72 -2.804 -5.517 -0.101 1.00 1.44 H new ATOM 0 HD3 LYS A 72 -1.840 -6.431 1.042 1.00 1.44 H new ATOM 0 HE2 LYS A 72 -4.028 -7.994 1.137 1.00 2.00 H new ATOM 0 HE3 LYS A 72 -4.345 -7.280 -0.431 1.00 2.00 H new ATOM 0 HZ1 LYS A 72 -3.009 -8.985 -1.080 1.00 2.38 H new ATOM 0 HZ2 LYS A 72 -1.781 -7.860 -0.750 1.00 2.38 H new ATOM 0 HZ3 LYS A 72 -2.166 -9.056 0.392 1.00 2.38 H new ATOM 1141 N ILE A 73 -2.167 -1.991 4.430 1.00 0.85 N ATOM 1142 CA ILE A 73 -1.093 -1.141 5.021 1.00 0.75 C ATOM 1143 C ILE A 73 -1.023 -1.412 6.524 1.00 0.76 C ATOM 1144 O ILE A 73 0.044 -1.553 7.092 1.00 0.71 O ATOM 1145 CB ILE A 73 -1.411 0.339 4.778 1.00 0.77 C ATOM 1146 CG1 ILE A 73 -1.642 0.590 3.278 1.00 0.92 C ATOM 1147 CG2 ILE A 73 -0.241 1.201 5.263 1.00 0.75 C ATOM 1148 CD1 ILE A 73 -0.400 0.191 2.471 1.00 0.85 C ATOM 0 H ILE A 73 -2.947 -1.478 4.019 1.00 0.85 H new ATOM 0 HA ILE A 73 -0.136 -1.378 4.556 1.00 0.75 H new ATOM 0 HB ILE A 73 -2.314 0.603 5.328 1.00 0.77 H new ATOM 0 HG12 ILE A 73 -2.505 0.018 2.936 1.00 0.92 H new ATOM 0 HG13 ILE A 73 -1.870 1.643 3.110 1.00 0.92 H new ATOM 0 HG21 ILE A 73 -0.468 2.253 5.090 1.00 0.75 H new ATOM 0 HG22 ILE A 73 -0.084 1.034 6.329 1.00 0.75 H new ATOM 0 HG23 ILE A 73 0.662 0.930 4.716 1.00 0.75 H new ATOM 0 HD11 ILE A 73 -0.580 0.375 1.412 1.00 0.85 H new ATOM 0 HD12 ILE A 73 0.454 0.782 2.802 1.00 0.85 H new ATOM 0 HD13 ILE A 73 -0.191 -0.868 2.625 1.00 0.85 H new ATOM 1160 N ASP A 74 -2.161 -1.502 7.164 1.00 0.95 N ATOM 1161 CA ASP A 74 -2.179 -1.785 8.626 1.00 1.02 C ATOM 1162 C ASP A 74 -1.645 -3.200 8.862 1.00 1.04 C ATOM 1163 O ASP A 74 -1.088 -3.494 9.901 1.00 1.09 O ATOM 1164 CB ASP A 74 -3.614 -1.683 9.149 1.00 1.14 C ATOM 1165 CG ASP A 74 -4.137 -0.262 8.933 1.00 2.40 C ATOM 1166 OD1 ASP A 74 -3.484 0.664 9.387 1.00 3.21 O ATOM 1167 OD2 ASP A 74 -5.181 -0.123 8.318 1.00 3.52 O ATOM 0 H ASP A 74 -3.079 -1.391 6.734 1.00 0.95 H new ATOM 0 HA ASP A 74 -1.555 -1.062 9.152 1.00 1.02 H new ATOM 0 HB2 ASP A 74 -4.252 -2.399 8.632 1.00 1.14 H new ATOM 0 HB3 ASP A 74 -3.645 -1.936 10.209 1.00 1.14 H new ATOM 1172 N GLU A 75 -1.802 -4.078 7.897 1.00 1.05 N ATOM 1173 CA GLU A 75 -1.295 -5.475 8.051 1.00 1.13 C ATOM 1174 C GLU A 75 0.216 -5.439 8.293 1.00 1.13 C ATOM 1175 O GLU A 75 0.740 -6.164 9.118 1.00 1.23 O ATOM 1176 CB GLU A 75 -1.589 -6.269 6.776 1.00 1.18 C ATOM 1177 CG GLU A 75 -1.282 -7.749 7.013 1.00 1.22 C ATOM 1178 CD GLU A 75 -0.987 -8.431 5.676 1.00 2.15 C ATOM 1179 OE1 GLU A 75 -0.079 -7.984 4.994 1.00 3.67 O ATOM 1180 OE2 GLU A 75 -1.673 -9.388 5.357 1.00 2.49 O ATOM 0 H GLU A 75 -2.262 -3.883 7.008 1.00 1.05 H new ATOM 0 HA GLU A 75 -1.790 -5.953 8.896 1.00 1.13 H new ATOM 0 HB2 GLU A 75 -2.634 -6.145 6.490 1.00 1.18 H new ATOM 0 HB3 GLU A 75 -0.986 -5.889 5.951 1.00 1.18 H new ATOM 0 HG2 GLU A 75 -0.427 -7.851 7.682 1.00 1.22 H new ATOM 0 HG3 GLU A 75 -2.128 -8.233 7.501 1.00 1.22 H new ATOM 1187 N PHE A 76 0.915 -4.585 7.585 1.00 1.06 N ATOM 1188 CA PHE A 76 2.392 -4.478 7.777 1.00 1.12 C ATOM 1189 C PHE A 76 2.676 -4.018 9.200 1.00 1.09 C ATOM 1190 O PHE A 76 3.469 -4.602 9.913 1.00 1.20 O ATOM 1191 CB PHE A 76 2.979 -3.451 6.799 1.00 1.29 C ATOM 1192 CG PHE A 76 2.484 -3.709 5.392 1.00 1.09 C ATOM 1193 CD1 PHE A 76 2.509 -5.004 4.857 1.00 1.70 C ATOM 1194 CD2 PHE A 76 2.005 -2.644 4.620 1.00 2.33 C ATOM 1195 CE1 PHE A 76 2.055 -5.231 3.552 1.00 2.03 C ATOM 1196 CE2 PHE A 76 1.550 -2.871 3.317 1.00 2.40 C ATOM 1197 CZ PHE A 76 1.575 -4.164 2.783 1.00 1.67 C ATOM 0 H PHE A 76 0.524 -3.958 6.882 1.00 1.06 H new ATOM 0 HA PHE A 76 2.847 -5.452 7.594 1.00 1.12 H new ATOM 0 HB2 PHE A 76 2.699 -2.444 7.110 1.00 1.29 H new ATOM 0 HB3 PHE A 76 4.068 -3.501 6.822 1.00 1.29 H new ATOM 0 HD1 PHE A 76 2.878 -5.827 5.451 1.00 1.70 H new ATOM 0 HD2 PHE A 76 1.987 -1.645 5.031 1.00 2.33 H new ATOM 0 HE1 PHE A 76 2.075 -6.229 3.139 1.00 2.03 H new ATOM 0 HE2 PHE A 76 1.179 -2.048 2.723 1.00 2.40 H new ATOM 0 HZ PHE A 76 1.224 -4.339 1.777 1.00 1.67 H new ATOM 1207 N LEU A 77 2.042 -2.956 9.599 1.00 1.08 N ATOM 1208 CA LEU A 77 2.264 -2.404 10.963 1.00 1.19 C ATOM 1209 C LEU A 77 1.231 -2.966 11.946 1.00 1.29 C ATOM 1210 O LEU A 77 0.926 -2.349 12.949 1.00 1.62 O ATOM 1211 CB LEU A 77 2.156 -0.880 10.893 1.00 1.29 C ATOM 1212 CG LEU A 77 3.062 -0.356 9.767 1.00 1.15 C ATOM 1213 CD1 LEU A 77 2.363 0.783 9.029 1.00 1.87 C ATOM 1214 CD2 LEU A 77 4.377 0.140 10.360 1.00 2.31 C ATOM 0 H LEU A 77 1.370 -2.439 9.032 1.00 1.08 H new ATOM 0 HA LEU A 77 3.254 -2.691 11.318 1.00 1.19 H new ATOM 0 HB2 LEU A 77 1.123 -0.585 10.710 1.00 1.29 H new ATOM 0 HB3 LEU A 77 2.449 -0.439 11.846 1.00 1.29 H new ATOM 0 HG LEU A 77 3.266 -1.162 9.063 1.00 1.15 H new ATOM 0 HD11 LEU A 77 3.009 1.151 8.232 1.00 1.87 H new ATOM 0 HD12 LEU A 77 1.429 0.420 8.600 1.00 1.87 H new ATOM 0 HD13 LEU A 77 2.151 1.593 9.727 1.00 1.87 H new ATOM 0 HD21 LEU A 77 5.019 0.511 9.561 1.00 2.31 H new ATOM 0 HD22 LEU A 77 4.176 0.944 11.068 1.00 2.31 H new ATOM 0 HD23 LEU A 77 4.876 -0.681 10.875 1.00 2.31 H new ATOM 1226 N ALA A 78 0.688 -4.127 11.669 1.00 1.15 N ATOM 1227 CA ALA A 78 -0.324 -4.723 12.587 1.00 1.32 C ATOM 1228 C ALA A 78 0.386 -5.534 13.673 1.00 1.62 C ATOM 1229 O ALA A 78 0.028 -5.478 14.834 1.00 2.07 O ATOM 1230 CB ALA A 78 -1.256 -5.641 11.792 1.00 1.27 C ATOM 0 H ALA A 78 0.905 -4.686 10.844 1.00 1.15 H new ATOM 0 HA ALA A 78 -0.906 -3.927 13.051 1.00 1.32 H new ATOM 0 HB1 ALA A 78 -1.996 -6.077 12.463 1.00 1.27 H new ATOM 0 HB2 ALA A 78 -1.763 -5.064 11.019 1.00 1.27 H new ATOM 0 HB3 ALA A 78 -0.674 -6.437 11.328 1.00 1.27 H new