USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=12 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 -109:sc= -5.24! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.775 K(o=-0.77,f=-2!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.0912 X(o=-0.091,f=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.558 K(o=-0.56,f=-2.6!) USER MOD Single : A 35 LYS NZ :NH3+ 155:sc= -0.0594 (180deg=-0.417) USER MOD Single : A 36 TYR OH : rot 134:sc= 1.17 USER MOD Single : A 37 ASN : amide:sc= -0.0339 K(o=-0.034,f=-0.81) USER MOD Single : A 39 TYR OH : rot 15:sc= -1.18 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -17:sc= 0.372 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 120:sc= -1.06 USER MOD Single : A 51 HIS : no HE2:sc= -4.26 K(o=-4.3,f=-2.7) USER MOD Single : A 52 LYS NZ :NH3+ 168:sc= -0.081 (180deg=-0.341) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.421) USER MOD Single : A 72 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.544) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 10.260 1.968 7.269 1.00 2.68 N ATOM 203 CA GLY A 13 10.450 1.888 5.789 1.00 2.90 C ATOM 204 C GLY A 13 10.296 0.437 5.323 1.00 2.59 C ATOM 205 O GLY A 13 10.357 -0.488 6.110 1.00 2.66 O ATOM 0 HA2 GLY A 13 9.720 2.521 5.285 1.00 2.90 H new ATOM 0 HA3 GLY A 13 11.437 2.263 5.519 1.00 2.90 H new ATOM 209 N GLY A 14 10.093 0.238 4.045 1.00 2.75 N ATOM 210 CA GLY A 14 9.930 -1.147 3.507 1.00 2.52 C ATOM 211 C GLY A 14 8.451 -1.422 3.202 1.00 2.15 C ATOM 212 O GLY A 14 8.042 -2.560 3.067 1.00 2.28 O ATOM 0 H GLY A 14 10.033 0.980 3.347 1.00 2.75 H new ATOM 0 HA2 GLY A 14 10.525 -1.266 2.601 1.00 2.52 H new ATOM 0 HA3 GLY A 14 10.302 -1.873 4.230 1.00 2.52 H new ATOM 216 N ILE A 15 7.649 -0.391 3.095 1.00 1.81 N ATOM 217 CA ILE A 15 6.200 -0.582 2.803 1.00 1.62 C ATOM 218 C ILE A 15 5.965 -0.555 1.300 1.00 1.21 C ATOM 219 O ILE A 15 5.586 -1.538 0.696 1.00 1.42 O ATOM 220 CB ILE A 15 5.412 0.569 3.441 1.00 1.46 C ATOM 221 CG1 ILE A 15 5.598 0.513 4.959 1.00 1.77 C ATOM 222 CG2 ILE A 15 3.910 0.462 3.101 1.00 1.51 C ATOM 223 CD1 ILE A 15 4.646 1.504 5.617 1.00 1.70 C ATOM 0 H ILE A 15 7.941 0.581 3.199 1.00 1.81 H new ATOM 0 HA ILE A 15 5.875 -1.541 3.205 1.00 1.62 H new ATOM 0 HB ILE A 15 5.785 1.515 3.048 1.00 1.46 H new ATOM 0 HG12 ILE A 15 5.402 -0.495 5.324 1.00 1.77 H new ATOM 0 HG13 ILE A 15 6.629 0.752 5.220 1.00 1.77 H new ATOM 0 HG21 ILE A 15 3.372 1.289 3.565 1.00 1.51 H new ATOM 0 HG22 ILE A 15 3.778 0.504 2.020 1.00 1.51 H new ATOM 0 HG23 ILE A 15 3.518 -0.483 3.478 1.00 1.51 H new ATOM 0 HD11 ILE A 15 4.774 1.468 6.699 1.00 1.70 H new ATOM 0 HD12 ILE A 15 4.864 2.510 5.259 1.00 1.70 H new ATOM 0 HD13 ILE A 15 3.618 1.243 5.365 1.00 1.70 H new ATOM 235 N THR A 16 6.137 0.597 0.714 1.00 0.72 N ATOM 236 CA THR A 16 5.881 0.770 -0.733 1.00 0.50 C ATOM 237 C THR A 16 6.568 -0.331 -1.557 1.00 0.69 C ATOM 238 O THR A 16 6.135 -0.660 -2.642 1.00 0.73 O ATOM 239 CB THR A 16 6.407 2.139 -1.151 1.00 0.66 C ATOM 240 OG1 THR A 16 6.201 2.318 -2.545 1.00 1.11 O ATOM 241 CG2 THR A 16 7.898 2.225 -0.831 1.00 1.04 C ATOM 0 H THR A 16 6.451 1.441 1.193 1.00 0.72 H new ATOM 0 HA THR A 16 4.809 0.698 -0.919 1.00 0.50 H new ATOM 0 HB THR A 16 5.876 2.920 -0.607 1.00 0.66 H new ATOM 0 HG1 THR A 16 7.063 2.283 -3.010 1.00 1.11 H new ATOM 0 HG21 THR A 16 8.278 3.202 -1.128 1.00 1.04 H new ATOM 0 HG22 THR A 16 8.049 2.087 0.240 1.00 1.04 H new ATOM 0 HG23 THR A 16 8.433 1.447 -1.376 1.00 1.04 H new ATOM 249 N ASP A 17 7.636 -0.893 -1.046 1.00 1.06 N ATOM 250 CA ASP A 17 8.356 -1.968 -1.791 1.00 1.34 C ATOM 251 C ASP A 17 7.497 -3.235 -1.819 1.00 1.22 C ATOM 252 O ASP A 17 7.200 -3.769 -2.870 1.00 1.21 O ATOM 253 CB ASP A 17 9.685 -2.268 -1.094 1.00 1.76 C ATOM 254 CG ASP A 17 10.574 -3.094 -2.023 1.00 2.51 C ATOM 255 OD1 ASP A 17 10.159 -4.179 -2.399 1.00 3.46 O ATOM 256 OD2 ASP A 17 11.655 -2.629 -2.345 1.00 3.16 O ATOM 0 H ASP A 17 8.040 -0.651 -0.141 1.00 1.06 H new ATOM 0 HA ASP A 17 8.547 -1.637 -2.812 1.00 1.34 H new ATOM 0 HB2 ASP A 17 10.186 -1.337 -0.827 1.00 1.76 H new ATOM 0 HB3 ASP A 17 9.506 -2.812 -0.166 1.00 1.76 H new ATOM 261 N MET A 18 7.099 -3.718 -0.668 1.00 1.29 N ATOM 262 CA MET A 18 6.257 -4.950 -0.615 1.00 1.32 C ATOM 263 C MET A 18 4.929 -4.705 -1.343 1.00 1.12 C ATOM 264 O MET A 18 4.290 -5.632 -1.815 1.00 1.21 O ATOM 265 CB MET A 18 5.977 -5.314 0.845 1.00 1.51 C ATOM 266 CG MET A 18 7.146 -6.129 1.401 1.00 2.21 C ATOM 267 SD MET A 18 6.856 -6.482 3.153 1.00 2.39 S ATOM 268 CE MET A 18 7.416 -8.204 3.132 1.00 2.58 C ATOM 0 H MET A 18 7.323 -3.310 0.240 1.00 1.29 H new ATOM 0 HA MET A 18 6.788 -5.768 -1.101 1.00 1.32 H new ATOM 0 HB2 MET A 18 5.837 -4.409 1.436 1.00 1.51 H new ATOM 0 HB3 MET A 18 5.053 -5.888 0.917 1.00 1.51 H new ATOM 0 HG2 MET A 18 7.252 -7.060 0.844 1.00 2.21 H new ATOM 0 HG3 MET A 18 8.078 -5.577 1.280 1.00 2.21 H new ATOM 0 HE1 MET A 18 7.323 -8.629 4.131 1.00 2.58 H new ATOM 0 HE2 MET A 18 6.804 -8.777 2.435 1.00 2.58 H new ATOM 0 HE3 MET A 18 8.459 -8.244 2.817 1.00 2.58 H new ATOM 278 N LEU A 19 4.522 -3.463 -1.460 1.00 0.90 N ATOM 279 CA LEU A 19 3.252 -3.155 -2.174 1.00 0.79 C ATOM 280 C LEU A 19 3.524 -3.252 -3.675 1.00 0.67 C ATOM 281 O LEU A 19 2.680 -3.650 -4.454 1.00 0.58 O ATOM 282 CB LEU A 19 2.786 -1.735 -1.812 1.00 0.74 C ATOM 283 CG LEU A 19 1.316 -1.765 -1.376 1.00 0.85 C ATOM 284 CD1 LEU A 19 0.882 -0.367 -0.937 1.00 1.46 C ATOM 285 CD2 LEU A 19 0.441 -2.221 -2.547 1.00 2.01 C ATOM 0 H LEU A 19 5.018 -2.652 -1.090 1.00 0.90 H new ATOM 0 HA LEU A 19 2.469 -3.857 -1.887 1.00 0.79 H new ATOM 0 HB2 LEU A 19 3.405 -1.333 -1.010 1.00 0.74 H new ATOM 0 HB3 LEU A 19 2.907 -1.073 -2.670 1.00 0.74 H new ATOM 0 HG LEU A 19 1.203 -2.460 -0.544 1.00 0.85 H new ATOM 0 HD11 LEU A 19 -0.163 -0.391 -0.628 1.00 1.46 H new ATOM 0 HD12 LEU A 19 1.501 -0.040 -0.101 1.00 1.46 H new ATOM 0 HD13 LEU A 19 0.998 0.328 -1.769 1.00 1.46 H new ATOM 0 HD21 LEU A 19 -0.603 -2.242 -2.235 1.00 2.01 H new ATOM 0 HD22 LEU A 19 0.557 -1.527 -3.380 1.00 2.01 H new ATOM 0 HD23 LEU A 19 0.745 -3.219 -2.861 1.00 2.01 H new ATOM 297 N VAL A 20 4.718 -2.898 -4.069 1.00 0.73 N ATOM 298 CA VAL A 20 5.106 -2.964 -5.498 1.00 0.72 C ATOM 299 C VAL A 20 5.386 -4.425 -5.894 1.00 0.81 C ATOM 300 O VAL A 20 5.479 -4.738 -7.064 1.00 0.85 O ATOM 301 CB VAL A 20 6.362 -2.107 -5.695 1.00 0.81 C ATOM 302 CG1 VAL A 20 6.849 -2.204 -7.139 1.00 0.93 C ATOM 303 CG2 VAL A 20 6.033 -0.647 -5.374 1.00 0.75 C ATOM 0 H VAL A 20 5.451 -2.560 -3.445 1.00 0.73 H new ATOM 0 HA VAL A 20 4.300 -2.587 -6.128 1.00 0.72 H new ATOM 0 HB VAL A 20 7.145 -2.470 -5.030 1.00 0.81 H new ATOM 0 HG11 VAL A 20 7.741 -1.590 -7.264 1.00 0.93 H new ATOM 0 HG12 VAL A 20 7.086 -3.242 -7.374 1.00 0.93 H new ATOM 0 HG13 VAL A 20 6.068 -1.849 -7.811 1.00 0.93 H new ATOM 0 HG21 VAL A 20 6.924 -0.034 -5.513 1.00 0.75 H new ATOM 0 HG22 VAL A 20 5.244 -0.297 -6.040 1.00 0.75 H new ATOM 0 HG23 VAL A 20 5.696 -0.569 -4.340 1.00 0.75 H new ATOM 313 N GLU A 21 5.517 -5.320 -4.937 1.00 0.90 N ATOM 314 CA GLU A 21 5.777 -6.752 -5.274 1.00 1.04 C ATOM 315 C GLU A 21 4.453 -7.412 -5.659 1.00 0.92 C ATOM 316 O GLU A 21 4.337 -8.057 -6.689 1.00 0.95 O ATOM 317 CB GLU A 21 6.375 -7.464 -4.059 1.00 1.25 C ATOM 318 CG GLU A 21 7.030 -8.773 -4.506 1.00 1.78 C ATOM 319 CD GLU A 21 8.140 -9.150 -3.525 1.00 2.04 C ATOM 320 OE1 GLU A 21 9.141 -8.453 -3.496 1.00 3.04 O ATOM 321 OE2 GLU A 21 7.973 -10.131 -2.818 1.00 2.68 O ATOM 0 H GLU A 21 5.454 -5.116 -3.940 1.00 0.90 H new ATOM 0 HA GLU A 21 6.479 -6.818 -6.105 1.00 1.04 H new ATOM 0 HB2 GLU A 21 7.112 -6.823 -3.575 1.00 1.25 H new ATOM 0 HB3 GLU A 21 5.597 -7.667 -3.324 1.00 1.25 H new ATOM 0 HG2 GLU A 21 6.285 -9.568 -4.551 1.00 1.78 H new ATOM 0 HG3 GLU A 21 7.440 -8.662 -5.510 1.00 1.78 H new ATOM 328 N LEU A 22 3.440 -7.232 -4.844 1.00 0.92 N ATOM 329 CA LEU A 22 2.103 -7.821 -5.158 1.00 0.93 C ATOM 330 C LEU A 22 1.634 -7.227 -6.504 1.00 0.70 C ATOM 331 O LEU A 22 0.976 -7.886 -7.288 1.00 0.71 O ATOM 332 CB LEU A 22 1.156 -7.532 -3.948 1.00 1.28 C ATOM 333 CG LEU A 22 -0.255 -7.015 -4.319 1.00 0.91 C ATOM 334 CD1 LEU A 22 -0.167 -5.597 -4.890 1.00 2.33 C ATOM 335 CD2 LEU A 22 -0.939 -7.955 -5.324 1.00 1.57 C ATOM 0 H LEU A 22 3.484 -6.701 -3.974 1.00 0.92 H new ATOM 0 HA LEU A 22 2.120 -8.904 -5.284 1.00 0.93 H new ATOM 0 HB2 LEU A 22 1.048 -8.447 -3.366 1.00 1.28 H new ATOM 0 HB3 LEU A 22 1.635 -6.798 -3.301 1.00 1.28 H new ATOM 0 HG LEU A 22 -0.859 -6.992 -3.412 1.00 0.91 H new ATOM 0 HD11 LEU A 22 -1.166 -5.245 -5.147 1.00 2.33 H new ATOM 0 HD12 LEU A 22 0.272 -4.932 -4.146 1.00 2.33 H new ATOM 0 HD13 LEU A 22 0.456 -5.603 -5.784 1.00 2.33 H new ATOM 0 HD21 LEU A 22 -1.929 -7.569 -5.568 1.00 1.57 H new ATOM 0 HD22 LEU A 22 -0.339 -8.015 -6.232 1.00 1.57 H new ATOM 0 HD23 LEU A 22 -1.035 -8.948 -4.886 1.00 1.57 H new ATOM 347 N ALA A 23 2.006 -6.000 -6.781 1.00 0.66 N ATOM 348 CA ALA A 23 1.626 -5.369 -8.079 1.00 0.72 C ATOM 349 C ALA A 23 2.588 -5.867 -9.166 1.00 0.77 C ATOM 350 O ALA A 23 2.245 -5.937 -10.330 1.00 0.95 O ATOM 351 CB ALA A 23 1.727 -3.848 -7.963 1.00 0.92 C ATOM 0 H ALA A 23 2.558 -5.409 -6.160 1.00 0.66 H new ATOM 0 HA ALA A 23 0.601 -5.637 -8.336 1.00 0.72 H new ATOM 0 HB1 ALA A 23 1.449 -3.391 -8.913 1.00 0.92 H new ATOM 0 HB2 ALA A 23 1.054 -3.497 -7.181 1.00 0.92 H new ATOM 0 HB3 ALA A 23 2.751 -3.569 -7.713 1.00 0.92 H new ATOM 357 N ASN A 24 3.787 -6.239 -8.778 1.00 0.79 N ATOM 358 CA ASN A 24 4.779 -6.767 -9.758 1.00 1.06 C ATOM 359 C ASN A 24 4.300 -8.125 -10.291 1.00 1.28 C ATOM 360 O ASN A 24 4.844 -8.626 -11.255 1.00 1.66 O ATOM 361 CB ASN A 24 6.138 -6.935 -9.071 1.00 1.14 C ATOM 362 CG ASN A 24 7.183 -7.383 -10.096 1.00 1.77 C ATOM 363 OD1 ASN A 24 7.234 -8.539 -10.464 1.00 2.88 O ATOM 364 ND2 ASN A 24 8.027 -6.509 -10.576 1.00 2.57 N ATOM 0 H ASN A 24 4.119 -6.197 -7.814 1.00 0.79 H new ATOM 0 HA ASN A 24 4.878 -6.067 -10.588 1.00 1.06 H new ATOM 0 HB2 ASN A 24 6.444 -5.994 -8.613 1.00 1.14 H new ATOM 0 HB3 ASN A 24 6.063 -7.670 -8.269 1.00 1.14 H new ATOM 0 HD21 ASN A 24 8.727 -6.798 -11.259 1.00 2.57 H new ATOM 0 HD22 ASN A 24 7.986 -5.538 -10.268 1.00 2.57 H new ATOM 371 N PHE A 25 3.288 -8.719 -9.659 1.00 1.12 N ATOM 372 CA PHE A 25 2.715 -10.051 -10.084 1.00 1.37 C ATOM 373 C PHE A 25 2.875 -10.282 -11.598 1.00 1.58 C ATOM 374 O PHE A 25 3.344 -11.318 -12.029 1.00 1.88 O ATOM 375 CB PHE A 25 1.219 -10.047 -9.727 1.00 1.32 C ATOM 376 CG PHE A 25 0.961 -10.930 -8.530 1.00 1.45 C ATOM 377 CD1 PHE A 25 1.627 -10.688 -7.324 1.00 1.83 C ATOM 378 CD2 PHE A 25 0.046 -11.983 -8.626 1.00 2.69 C ATOM 379 CE1 PHE A 25 1.380 -11.504 -6.213 1.00 1.94 C ATOM 380 CE2 PHE A 25 -0.202 -12.799 -7.516 1.00 2.91 C ATOM 381 CZ PHE A 25 0.465 -12.559 -6.309 1.00 1.93 C ATOM 0 H PHE A 25 2.827 -8.317 -8.843 1.00 1.12 H new ATOM 0 HA PHE A 25 3.249 -10.851 -9.572 1.00 1.37 H new ATOM 0 HB2 PHE A 25 0.892 -9.029 -9.513 1.00 1.32 H new ATOM 0 HB3 PHE A 25 0.635 -10.397 -10.578 1.00 1.32 H new ATOM 0 HD1 PHE A 25 2.331 -9.872 -7.250 1.00 1.83 H new ATOM 0 HD2 PHE A 25 -0.470 -12.167 -9.557 1.00 2.69 H new ATOM 0 HE1 PHE A 25 1.895 -11.319 -5.282 1.00 1.94 H new ATOM 0 HE2 PHE A 25 -0.908 -13.613 -7.591 1.00 2.91 H new ATOM 0 HZ PHE A 25 0.274 -13.188 -5.452 1.00 1.93 H new ATOM 391 N GLU A 26 2.513 -9.301 -12.392 1.00 1.56 N ATOM 392 CA GLU A 26 2.655 -9.400 -13.888 1.00 1.85 C ATOM 393 C GLU A 26 2.218 -10.778 -14.417 1.00 1.88 C ATOM 394 O GLU A 26 2.717 -11.245 -15.424 1.00 2.22 O ATOM 395 CB GLU A 26 4.119 -9.163 -14.267 1.00 2.25 C ATOM 396 CG GLU A 26 4.522 -7.738 -13.880 1.00 2.88 C ATOM 397 CD GLU A 26 4.148 -6.776 -15.009 1.00 4.18 C ATOM 398 OE1 GLU A 26 2.965 -6.638 -15.276 1.00 5.46 O ATOM 399 OE2 GLU A 26 5.050 -6.194 -15.588 1.00 4.56 O ATOM 0 H GLU A 26 2.118 -8.420 -12.064 1.00 1.56 H new ATOM 0 HA GLU A 26 2.009 -8.646 -14.337 1.00 1.85 H new ATOM 0 HB2 GLU A 26 4.759 -9.884 -13.758 1.00 2.25 H new ATOM 0 HB3 GLU A 26 4.258 -9.313 -15.338 1.00 2.25 H new ATOM 0 HG2 GLU A 26 4.021 -7.445 -12.958 1.00 2.88 H new ATOM 0 HG3 GLU A 26 5.594 -7.691 -13.689 1.00 2.88 H new ATOM 406 N LYS A 27 1.299 -11.424 -13.748 1.00 1.73 N ATOM 407 CA LYS A 27 0.836 -12.767 -14.212 1.00 1.88 C ATOM 408 C LYS A 27 -0.621 -12.971 -13.800 1.00 1.90 C ATOM 409 O LYS A 27 -1.511 -12.996 -14.628 1.00 2.02 O ATOM 410 CB LYS A 27 1.704 -13.854 -13.576 1.00 2.09 C ATOM 411 CG LYS A 27 3.121 -13.779 -14.148 1.00 2.98 C ATOM 412 CD LYS A 27 3.844 -15.104 -13.896 1.00 3.34 C ATOM 413 CE LYS A 27 4.923 -15.308 -14.962 1.00 4.53 C ATOM 414 NZ LYS A 27 6.058 -16.075 -14.377 1.00 5.27 N ATOM 0 H LYS A 27 0.848 -11.080 -12.900 1.00 1.73 H new ATOM 0 HA LYS A 27 0.919 -12.826 -15.297 1.00 1.88 H new ATOM 0 HB2 LYS A 27 1.730 -13.726 -12.494 1.00 2.09 H new ATOM 0 HB3 LYS A 27 1.274 -14.837 -13.770 1.00 2.09 H new ATOM 0 HG2 LYS A 27 3.082 -13.571 -15.217 1.00 2.98 H new ATOM 0 HG3 LYS A 27 3.669 -12.959 -13.684 1.00 2.98 H new ATOM 0 HD2 LYS A 27 4.294 -15.102 -12.903 1.00 3.34 H new ATOM 0 HD3 LYS A 27 3.132 -15.929 -13.921 1.00 3.34 H new ATOM 0 HE2 LYS A 27 4.509 -15.844 -15.816 1.00 4.53 H new ATOM 0 HE3 LYS A 27 5.273 -14.344 -15.330 1.00 4.53 H new ATOM 0 HZ1 LYS A 27 6.792 -16.214 -15.100 1.00 5.27 H new ATOM 0 HZ2 LYS A 27 6.458 -15.546 -13.575 1.00 5.27 H new ATOM 0 HZ3 LYS A 27 5.718 -17.000 -14.046 1.00 5.27 H new ATOM 428 N ASN A 28 -0.866 -13.110 -12.524 1.00 1.92 N ATOM 429 CA ASN A 28 -2.263 -13.307 -12.041 1.00 2.15 C ATOM 430 C ASN A 28 -2.967 -11.947 -11.966 1.00 2.06 C ATOM 431 O ASN A 28 -4.177 -11.860 -12.067 1.00 2.50 O ATOM 432 CB ASN A 28 -2.233 -13.955 -10.650 1.00 2.34 C ATOM 433 CG ASN A 28 -2.621 -15.432 -10.760 1.00 3.18 C ATOM 434 OD1 ASN A 28 -3.399 -15.929 -9.969 1.00 3.43 O ATOM 435 ND2 ASN A 28 -2.108 -16.161 -11.714 1.00 4.38 N ATOM 0 H ASN A 28 -0.155 -13.095 -11.793 1.00 1.92 H new ATOM 0 HA ASN A 28 -2.804 -13.957 -12.728 1.00 2.15 H new ATOM 0 HB2 ASN A 28 -1.237 -13.862 -10.216 1.00 2.34 H new ATOM 0 HB3 ASN A 28 -2.921 -13.437 -9.982 1.00 2.34 H new ATOM 0 HD21 ASN A 28 -2.360 -17.146 -11.795 1.00 4.38 H new ATOM 0 HD22 ASN A 28 -1.455 -15.745 -12.378 1.00 4.38 H new ATOM 442 N VAL A 29 -2.218 -10.885 -11.786 1.00 1.68 N ATOM 443 CA VAL A 29 -2.834 -9.530 -11.701 1.00 1.75 C ATOM 444 C VAL A 29 -2.754 -8.833 -13.067 1.00 2.24 C ATOM 445 O VAL A 29 -3.542 -7.957 -13.367 1.00 3.12 O ATOM 446 CB VAL A 29 -2.087 -8.705 -10.644 1.00 1.48 C ATOM 447 CG1 VAL A 29 -2.784 -7.358 -10.445 1.00 1.60 C ATOM 448 CG2 VAL A 29 -2.092 -9.465 -9.318 1.00 1.35 C ATOM 0 H VAL A 29 -1.202 -10.902 -11.694 1.00 1.68 H new ATOM 0 HA VAL A 29 -3.882 -9.621 -11.417 1.00 1.75 H new ATOM 0 HB VAL A 29 -1.063 -8.538 -10.979 1.00 1.48 H new ATOM 0 HG11 VAL A 29 -2.248 -6.778 -9.693 1.00 1.60 H new ATOM 0 HG12 VAL A 29 -2.793 -6.810 -11.387 1.00 1.60 H new ATOM 0 HG13 VAL A 29 -3.809 -7.524 -10.112 1.00 1.60 H new ATOM 0 HG21 VAL A 29 -1.563 -8.883 -8.563 1.00 1.35 H new ATOM 0 HG22 VAL A 29 -3.120 -9.627 -8.996 1.00 1.35 H new ATOM 0 HG23 VAL A 29 -1.597 -10.427 -9.448 1.00 1.35 H new ATOM 496 N ILE A 33 -6.446 -7.109 -15.524 1.00 2.21 N ATOM 497 CA ILE A 33 -6.445 -6.069 -14.461 1.00 1.44 C ATOM 498 C ILE A 33 -7.824 -5.925 -13.812 1.00 1.80 C ATOM 499 O ILE A 33 -8.805 -5.598 -14.450 1.00 3.12 O ATOM 500 CB ILE A 33 -6.013 -4.710 -15.020 1.00 2.83 C ATOM 501 CG1 ILE A 33 -4.740 -4.840 -15.881 1.00 3.34 C ATOM 502 CG2 ILE A 33 -5.727 -3.780 -13.841 1.00 3.82 C ATOM 503 CD1 ILE A 33 -3.621 -5.514 -15.080 1.00 2.99 C ATOM 0 HA ILE A 33 -5.731 -6.394 -13.705 1.00 1.44 H new ATOM 0 HB ILE A 33 -6.809 -4.314 -15.650 1.00 2.83 H new ATOM 0 HG12 ILE A 33 -4.957 -5.422 -16.776 1.00 3.34 H new ATOM 0 HG13 ILE A 33 -4.415 -3.854 -16.213 1.00 3.34 H new ATOM 0 HG21 ILE A 33 -5.417 -2.804 -14.214 1.00 3.82 H new ATOM 0 HG22 ILE A 33 -6.629 -3.668 -13.239 1.00 3.82 H new ATOM 0 HG23 ILE A 33 -4.931 -4.204 -13.228 1.00 3.82 H new ATOM 0 HD11 ILE A 33 -2.729 -5.599 -15.701 1.00 2.99 H new ATOM 0 HD12 ILE A 33 -3.393 -4.915 -14.198 1.00 2.99 H new ATOM 0 HD13 ILE A 33 -3.943 -6.508 -14.770 1.00 2.99 H new ATOM 515 N HIS A 34 -7.874 -6.146 -12.529 1.00 1.47 N ATOM 516 CA HIS A 34 -9.157 -6.008 -11.764 1.00 2.05 C ATOM 517 C HIS A 34 -8.886 -5.138 -10.526 1.00 1.63 C ATOM 518 O HIS A 34 -9.714 -4.344 -10.122 1.00 2.28 O ATOM 519 CB HIS A 34 -9.728 -7.384 -11.318 1.00 2.88 C ATOM 520 CG HIS A 34 -8.765 -8.511 -11.597 1.00 3.22 C ATOM 521 ND1 HIS A 34 -7.460 -8.488 -11.146 1.00 3.66 N ATOM 522 CD2 HIS A 34 -8.901 -9.686 -12.292 1.00 4.06 C ATOM 523 CE1 HIS A 34 -6.863 -9.606 -11.572 1.00 4.44 C ATOM 524 NE2 HIS A 34 -7.695 -10.379 -12.275 1.00 4.66 N ATOM 0 H HIS A 34 -7.071 -6.421 -11.964 1.00 1.47 H new ATOM 0 HA HIS A 34 -9.900 -5.548 -12.415 1.00 2.05 H new ATOM 0 HB2 HIS A 34 -9.953 -7.355 -10.252 1.00 2.88 H new ATOM 0 HB3 HIS A 34 -10.668 -7.573 -11.837 1.00 2.88 H new ATOM 0 HD2 HIS A 34 -9.805 -10.021 -12.778 1.00 4.06 H new ATOM 0 HE1 HIS A 34 -5.831 -9.854 -11.372 1.00 4.44 H new ATOM 0 HE2 HIS A 34 -7.491 -11.281 -12.706 1.00 4.66 H new ATOM 532 N LYS A 35 -7.725 -5.280 -9.931 1.00 1.15 N ATOM 533 CA LYS A 35 -7.371 -4.470 -8.733 1.00 1.04 C ATOM 534 C LYS A 35 -5.898 -4.025 -8.834 1.00 0.93 C ATOM 535 O LYS A 35 -5.314 -3.586 -7.862 1.00 0.96 O ATOM 536 CB LYS A 35 -7.557 -5.316 -7.467 1.00 1.20 C ATOM 537 CG LYS A 35 -8.921 -6.014 -7.498 1.00 1.86 C ATOM 538 CD LYS A 35 -9.398 -6.269 -6.067 1.00 2.21 C ATOM 539 CE LYS A 35 -10.401 -7.425 -6.061 1.00 2.87 C ATOM 540 NZ LYS A 35 -9.682 -8.708 -6.298 1.00 3.17 N ATOM 0 H LYS A 35 -7.002 -5.933 -10.233 1.00 1.15 H new ATOM 0 HA LYS A 35 -8.018 -3.594 -8.684 1.00 1.04 H new ATOM 0 HB2 LYS A 35 -6.761 -6.058 -7.395 1.00 1.20 H new ATOM 0 HB3 LYS A 35 -7.483 -4.683 -6.583 1.00 1.20 H new ATOM 0 HG2 LYS A 35 -9.645 -5.396 -8.029 1.00 1.86 H new ATOM 0 HG3 LYS A 35 -8.847 -6.956 -8.041 1.00 1.86 H new ATOM 0 HD2 LYS A 35 -8.549 -6.507 -5.426 1.00 2.21 H new ATOM 0 HD3 LYS A 35 -9.861 -5.370 -5.661 1.00 2.21 H new ATOM 0 HE2 LYS A 35 -10.925 -7.461 -5.106 1.00 2.87 H new ATOM 0 HE3 LYS A 35 -11.155 -7.270 -6.833 1.00 2.87 H new ATOM 0 HZ1 LYS A 35 -10.230 -9.493 -5.891 1.00 3.17 H new ATOM 0 HZ2 LYS A 35 -9.568 -8.858 -7.321 1.00 3.17 H new ATOM 0 HZ3 LYS A 35 -8.745 -8.669 -5.848 1.00 3.17 H new ATOM 554 N TYR A 36 -5.293 -4.138 -10.001 1.00 0.93 N ATOM 555 CA TYR A 36 -3.865 -3.725 -10.167 1.00 0.93 C ATOM 556 C TYR A 36 -3.711 -2.243 -9.807 1.00 0.83 C ATOM 557 O TYR A 36 -2.827 -1.867 -9.061 1.00 0.85 O ATOM 558 CB TYR A 36 -3.453 -3.943 -11.628 1.00 1.15 C ATOM 559 CG TYR A 36 -1.946 -3.979 -11.751 1.00 0.90 C ATOM 560 CD1 TYR A 36 -1.187 -2.834 -11.477 1.00 2.04 C ATOM 561 CD2 TYR A 36 -1.309 -5.160 -12.149 1.00 1.89 C ATOM 562 CE1 TYR A 36 0.207 -2.871 -11.599 1.00 1.98 C ATOM 563 CE2 TYR A 36 0.085 -5.198 -12.272 1.00 2.26 C ATOM 564 CZ TYR A 36 0.846 -4.052 -11.995 1.00 1.45 C ATOM 565 OH TYR A 36 2.228 -4.077 -12.115 1.00 1.95 O ATOM 0 H TYR A 36 -5.734 -4.501 -10.846 1.00 0.93 H new ATOM 0 HA TYR A 36 -3.231 -4.319 -9.509 1.00 0.93 H new ATOM 0 HB2 TYR A 36 -3.877 -4.877 -11.996 1.00 1.15 H new ATOM 0 HB3 TYR A 36 -3.856 -3.143 -12.249 1.00 1.15 H new ATOM 0 HD1 TYR A 36 -1.678 -1.922 -11.171 1.00 2.04 H new ATOM 0 HD2 TYR A 36 -1.894 -6.043 -12.361 1.00 1.89 H new ATOM 0 HE1 TYR A 36 0.790 -1.987 -11.387 1.00 1.98 H new ATOM 0 HE2 TYR A 36 0.575 -6.110 -12.580 1.00 2.26 H new ATOM 0 HH TYR A 36 2.579 -4.885 -11.685 1.00 1.95 H new ATOM 575 N ASN A 37 -4.569 -1.402 -10.331 1.00 0.85 N ATOM 576 CA ASN A 37 -4.483 0.058 -10.022 1.00 0.83 C ATOM 577 C ASN A 37 -4.652 0.279 -8.512 1.00 0.68 C ATOM 578 O ASN A 37 -4.206 1.271 -7.970 1.00 0.64 O ATOM 579 CB ASN A 37 -5.589 0.803 -10.774 1.00 0.92 C ATOM 580 CG ASN A 37 -5.463 0.528 -12.273 1.00 1.68 C ATOM 581 OD1 ASN A 37 -4.374 0.349 -12.780 1.00 2.71 O ATOM 582 ND2 ASN A 37 -6.540 0.485 -13.009 1.00 2.58 N ATOM 0 H ASN A 37 -5.327 -1.665 -10.961 1.00 0.85 H new ATOM 0 HA ASN A 37 -3.510 0.437 -10.334 1.00 0.83 H new ATOM 0 HB2 ASN A 37 -6.567 0.481 -10.416 1.00 0.92 H new ATOM 0 HB3 ASN A 37 -5.516 1.874 -10.583 1.00 0.92 H new ATOM 0 HD21 ASN A 37 -6.467 0.301 -14.010 1.00 2.58 H new ATOM 0 HD22 ASN A 37 -7.455 0.635 -12.584 1.00 2.58 H new ATOM 589 N ALA A 38 -5.292 -0.640 -7.834 1.00 0.70 N ATOM 590 CA ALA A 38 -5.498 -0.503 -6.360 1.00 0.64 C ATOM 591 C ALA A 38 -4.146 -0.390 -5.651 1.00 0.56 C ATOM 592 O ALA A 38 -3.993 0.327 -4.679 1.00 0.55 O ATOM 593 CB ALA A 38 -6.219 -1.755 -5.847 1.00 0.73 C ATOM 0 H ALA A 38 -5.684 -1.488 -8.243 1.00 0.70 H new ATOM 0 HA ALA A 38 -6.088 0.391 -6.158 1.00 0.64 H new ATOM 0 HB1 ALA A 38 -6.376 -1.669 -4.772 1.00 0.73 H new ATOM 0 HB2 ALA A 38 -7.182 -1.851 -6.348 1.00 0.73 H new ATOM 0 HB3 ALA A 38 -5.612 -2.636 -6.056 1.00 0.73 H new ATOM 599 N TYR A 39 -3.177 -1.123 -6.121 1.00 0.63 N ATOM 600 CA TYR A 39 -1.824 -1.116 -5.479 1.00 0.62 C ATOM 601 C TYR A 39 -0.940 -0.041 -6.117 1.00 0.60 C ATOM 602 O TYR A 39 0.023 0.406 -5.525 1.00 0.56 O ATOM 603 CB TYR A 39 -1.141 -2.487 -5.659 1.00 0.77 C ATOM 604 CG TYR A 39 -2.170 -3.590 -5.800 1.00 0.87 C ATOM 605 CD1 TYR A 39 -2.976 -3.937 -4.711 1.00 1.70 C ATOM 606 CD2 TYR A 39 -2.315 -4.256 -7.022 1.00 2.52 C ATOM 607 CE1 TYR A 39 -3.928 -4.953 -4.843 1.00 1.65 C ATOM 608 CE2 TYR A 39 -3.265 -5.272 -7.154 1.00 2.64 C ATOM 609 CZ TYR A 39 -4.073 -5.622 -6.064 1.00 1.09 C ATOM 610 OH TYR A 39 -5.008 -6.628 -6.192 1.00 1.21 O ATOM 0 H TYR A 39 -3.261 -1.736 -6.932 1.00 0.63 H new ATOM 0 HA TYR A 39 -1.953 -0.905 -4.417 1.00 0.62 H new ATOM 0 HB2 TYR A 39 -0.502 -2.466 -6.541 1.00 0.77 H new ATOM 0 HB3 TYR A 39 -0.497 -2.692 -4.804 1.00 0.77 H new ATOM 0 HD1 TYR A 39 -2.863 -3.421 -3.769 1.00 1.70 H new ATOM 0 HD2 TYR A 39 -1.693 -3.985 -7.862 1.00 2.52 H new ATOM 0 HE1 TYR A 39 -4.551 -5.221 -4.003 1.00 1.65 H new ATOM 0 HE2 TYR A 39 -3.377 -5.788 -8.096 1.00 2.64 H new ATOM 0 HH TYR A 39 -5.635 -6.590 -5.440 1.00 1.21 H new ATOM 620 N ARG A 40 -1.245 0.357 -7.323 1.00 0.69 N ATOM 621 CA ARG A 40 -0.414 1.387 -8.007 1.00 0.75 C ATOM 622 C ARG A 40 -0.640 2.757 -7.360 1.00 0.68 C ATOM 623 O ARG A 40 0.261 3.575 -7.291 1.00 0.74 O ATOM 624 CB ARG A 40 -0.812 1.439 -9.482 1.00 0.92 C ATOM 625 CG ARG A 40 0.247 2.212 -10.274 1.00 1.19 C ATOM 626 CD ARG A 40 1.524 1.373 -10.385 1.00 0.79 C ATOM 627 NE ARG A 40 2.726 2.239 -10.123 1.00 1.81 N ATOM 628 CZ ARG A 40 2.941 3.361 -10.776 1.00 2.50 C ATOM 629 NH1 ARG A 40 2.233 3.688 -11.830 1.00 3.18 N ATOM 630 NH2 ARG A 40 3.922 4.138 -10.402 1.00 3.73 N ATOM 0 H ARG A 40 -2.037 0.011 -7.865 1.00 0.69 H new ATOM 0 HA ARG A 40 0.641 1.128 -7.916 1.00 0.75 H new ATOM 0 HB2 ARG A 40 -0.911 0.428 -9.878 1.00 0.92 H new ATOM 0 HB3 ARG A 40 -1.784 1.920 -9.590 1.00 0.92 H new ATOM 0 HG2 ARG A 40 -0.131 2.450 -11.268 1.00 1.19 H new ATOM 0 HG3 ARG A 40 0.465 3.159 -9.780 1.00 1.19 H new ATOM 0 HD2 ARG A 40 1.494 0.551 -9.670 1.00 0.79 H new ATOM 0 HD3 ARG A 40 1.593 0.929 -11.378 1.00 0.79 H new ATOM 0 HE ARG A 40 3.398 1.946 -9.414 1.00 1.81 H new ATOM 0 HH11 ARG A 40 1.495 3.067 -12.162 1.00 3.18 H new ATOM 0 HH12 ARG A 40 2.420 4.564 -12.318 1.00 3.18 H new ATOM 0 HH21 ARG A 40 4.511 3.872 -9.612 1.00 3.73 H new ATOM 0 HH22 ARG A 40 4.100 5.011 -10.900 1.00 3.73 H new ATOM 644 N LYS A 41 -1.834 3.017 -6.892 1.00 0.69 N ATOM 645 CA LYS A 41 -2.127 4.337 -6.259 1.00 0.75 C ATOM 646 C LYS A 41 -1.850 4.277 -4.754 1.00 0.69 C ATOM 647 O LYS A 41 -1.239 5.169 -4.196 1.00 0.73 O ATOM 648 CB LYS A 41 -3.596 4.695 -6.490 1.00 0.83 C ATOM 649 CG LYS A 41 -3.736 5.438 -7.821 1.00 1.17 C ATOM 650 CD LYS A 41 -5.195 5.394 -8.279 1.00 1.63 C ATOM 651 CE LYS A 41 -5.951 6.586 -7.692 1.00 2.62 C ATOM 652 NZ LYS A 41 -7.040 6.991 -8.625 1.00 3.15 N ATOM 0 H LYS A 41 -2.621 2.369 -6.921 1.00 0.69 H new ATOM 0 HA LYS A 41 -1.485 5.095 -6.708 1.00 0.75 H new ATOM 0 HB2 LYS A 41 -4.205 3.791 -6.500 1.00 0.83 H new ATOM 0 HB3 LYS A 41 -3.963 5.317 -5.673 1.00 0.83 H new ATOM 0 HG2 LYS A 41 -3.410 6.472 -7.708 1.00 1.17 H new ATOM 0 HG3 LYS A 41 -3.093 4.981 -8.574 1.00 1.17 H new ATOM 0 HD2 LYS A 41 -5.246 5.418 -9.368 1.00 1.63 H new ATOM 0 HD3 LYS A 41 -5.660 4.462 -7.958 1.00 1.63 H new ATOM 0 HE2 LYS A 41 -6.369 6.323 -6.720 1.00 2.62 H new ATOM 0 HE3 LYS A 41 -5.268 7.420 -7.530 1.00 2.62 H new ATOM 0 HZ1 LYS A 41 -7.555 7.802 -8.226 1.00 3.15 H new ATOM 0 HZ2 LYS A 41 -6.630 7.258 -9.542 1.00 3.15 H new ATOM 0 HZ3 LYS A 41 -7.697 6.196 -8.758 1.00 3.15 H new ATOM 666 N ALA A 42 -2.304 3.244 -4.090 1.00 0.68 N ATOM 667 CA ALA A 42 -2.076 3.139 -2.616 1.00 0.73 C ATOM 668 C ALA A 42 -0.577 3.015 -2.332 1.00 0.80 C ATOM 669 O ALA A 42 -0.085 3.497 -1.330 1.00 1.03 O ATOM 670 CB ALA A 42 -2.798 1.906 -2.069 1.00 0.85 C ATOM 0 H ALA A 42 -2.822 2.469 -4.504 1.00 0.68 H new ATOM 0 HA ALA A 42 -2.465 4.034 -2.131 1.00 0.73 H new ATOM 0 HB1 ALA A 42 -2.630 1.833 -0.995 1.00 0.85 H new ATOM 0 HB2 ALA A 42 -3.867 1.994 -2.264 1.00 0.85 H new ATOM 0 HB3 ALA A 42 -2.413 1.012 -2.559 1.00 0.85 H new ATOM 676 N ALA A 43 0.146 2.370 -3.207 1.00 0.75 N ATOM 677 CA ALA A 43 1.614 2.200 -3.001 1.00 0.87 C ATOM 678 C ALA A 43 2.349 3.457 -3.468 1.00 0.81 C ATOM 679 O ALA A 43 3.382 3.810 -2.935 1.00 0.91 O ATOM 680 CB ALA A 43 2.100 0.994 -3.800 1.00 1.07 C ATOM 0 H ALA A 43 -0.220 1.950 -4.062 1.00 0.75 H new ATOM 0 HA ALA A 43 1.816 2.040 -1.942 1.00 0.87 H new ATOM 0 HB1 ALA A 43 3.172 0.867 -3.651 1.00 1.07 H new ATOM 0 HB2 ALA A 43 1.578 0.099 -3.461 1.00 1.07 H new ATOM 0 HB3 ALA A 43 1.897 1.153 -4.859 1.00 1.07 H new ATOM 686 N SER A 44 1.823 4.136 -4.458 1.00 0.73 N ATOM 687 CA SER A 44 2.492 5.376 -4.955 1.00 0.78 C ATOM 688 C SER A 44 2.494 6.432 -3.845 1.00 0.73 C ATOM 689 O SER A 44 3.366 7.279 -3.786 1.00 0.79 O ATOM 690 CB SER A 44 1.734 5.914 -6.171 1.00 0.80 C ATOM 691 OG SER A 44 0.378 6.148 -5.814 1.00 2.39 O ATOM 0 H SER A 44 0.961 3.885 -4.942 1.00 0.73 H new ATOM 0 HA SER A 44 3.518 5.146 -5.241 1.00 0.78 H new ATOM 0 HB2 SER A 44 2.194 6.838 -6.521 1.00 0.80 H new ATOM 0 HB3 SER A 44 1.788 5.200 -6.993 1.00 0.80 H new ATOM 0 HG SER A 44 0.173 5.676 -4.980 1.00 2.39 H new ATOM 697 N VAL A 45 1.522 6.386 -2.966 1.00 0.71 N ATOM 698 CA VAL A 45 1.455 7.383 -1.855 1.00 0.76 C ATOM 699 C VAL A 45 2.224 6.850 -0.637 1.00 0.81 C ATOM 700 O VAL A 45 2.754 7.612 0.145 1.00 1.06 O ATOM 701 CB VAL A 45 -0.018 7.628 -1.484 1.00 0.82 C ATOM 702 CG1 VAL A 45 -0.677 6.308 -1.066 1.00 0.82 C ATOM 703 CG2 VAL A 45 -0.112 8.629 -0.323 1.00 0.93 C ATOM 0 H VAL A 45 0.770 5.697 -2.972 1.00 0.71 H new ATOM 0 HA VAL A 45 1.907 8.322 -2.174 1.00 0.76 H new ATOM 0 HB VAL A 45 -0.533 8.035 -2.354 1.00 0.82 H new ATOM 0 HG11 VAL A 45 -1.720 6.489 -0.805 1.00 0.82 H new ATOM 0 HG12 VAL A 45 -0.628 5.599 -1.892 1.00 0.82 H new ATOM 0 HG13 VAL A 45 -0.153 5.897 -0.203 1.00 0.82 H new ATOM 0 HG21 VAL A 45 -1.159 8.795 -0.069 1.00 0.93 H new ATOM 0 HG22 VAL A 45 0.413 8.230 0.545 1.00 0.93 H new ATOM 0 HG23 VAL A 45 0.343 9.574 -0.620 1.00 0.93 H new ATOM 713 N ILE A 46 2.271 5.552 -0.471 1.00 0.75 N ATOM 714 CA ILE A 46 2.988 4.960 0.700 1.00 0.88 C ATOM 715 C ILE A 46 4.508 5.116 0.523 1.00 0.87 C ATOM 716 O ILE A 46 5.247 5.154 1.490 1.00 1.29 O ATOM 717 CB ILE A 46 2.543 3.469 0.844 1.00 1.01 C ATOM 718 CG1 ILE A 46 1.942 3.245 2.236 1.00 1.56 C ATOM 719 CG2 ILE A 46 3.689 2.464 0.624 1.00 2.18 C ATOM 720 CD1 ILE A 46 0.697 4.112 2.415 1.00 1.45 C ATOM 0 H ILE A 46 1.841 4.873 -1.100 1.00 0.75 H new ATOM 0 HA ILE A 46 2.732 5.482 1.622 1.00 0.88 H new ATOM 0 HB ILE A 46 1.804 3.289 0.063 1.00 1.01 H new ATOM 0 HG12 ILE A 46 1.684 2.194 2.365 1.00 1.56 H new ATOM 0 HG13 ILE A 46 2.678 3.489 3.002 1.00 1.56 H new ATOM 0 HG21 ILE A 46 3.310 1.449 0.739 1.00 2.18 H new ATOM 0 HG22 ILE A 46 4.094 2.589 -0.380 1.00 2.18 H new ATOM 0 HG23 ILE A 46 4.475 2.643 1.357 1.00 2.18 H new ATOM 0 HD11 ILE A 46 0.277 3.946 3.407 1.00 1.45 H new ATOM 0 HD12 ILE A 46 0.967 5.163 2.306 1.00 1.45 H new ATOM 0 HD13 ILE A 46 -0.042 3.847 1.659 1.00 1.45 H new ATOM 732 N ALA A 47 4.975 5.186 -0.695 1.00 0.52 N ATOM 733 CA ALA A 47 6.440 5.318 -0.923 1.00 0.53 C ATOM 734 C ALA A 47 6.891 6.739 -0.584 1.00 0.58 C ATOM 735 O ALA A 47 7.879 6.933 0.100 1.00 0.71 O ATOM 736 CB ALA A 47 6.757 4.986 -2.375 1.00 0.54 C ATOM 0 H ALA A 47 4.405 5.157 -1.540 1.00 0.52 H new ATOM 0 HA ALA A 47 6.977 4.623 -0.277 1.00 0.53 H new ATOM 0 HB1 ALA A 47 7.829 5.082 -2.544 1.00 0.54 H new ATOM 0 HB2 ALA A 47 6.446 3.964 -2.591 1.00 0.54 H new ATOM 0 HB3 ALA A 47 6.223 5.674 -3.030 1.00 0.54 H new ATOM 742 N LYS A 48 6.158 7.734 -1.021 1.00 0.58 N ATOM 743 CA LYS A 48 6.533 9.139 -0.678 1.00 0.73 C ATOM 744 C LYS A 48 6.322 9.319 0.830 1.00 0.85 C ATOM 745 O LYS A 48 7.017 10.068 1.488 1.00 0.97 O ATOM 746 CB LYS A 48 5.643 10.118 -1.447 1.00 0.81 C ATOM 747 CG LYS A 48 5.900 9.972 -2.948 1.00 1.56 C ATOM 748 CD LYS A 48 5.021 10.962 -3.716 1.00 1.77 C ATOM 749 CE LYS A 48 5.647 12.357 -3.656 1.00 2.26 C ATOM 750 NZ LYS A 48 4.594 13.385 -3.889 1.00 3.26 N ATOM 0 H LYS A 48 5.322 7.634 -1.597 1.00 0.58 H new ATOM 0 HA LYS A 48 7.571 9.335 -0.947 1.00 0.73 H new ATOM 0 HB2 LYS A 48 4.594 9.922 -1.226 1.00 0.81 H new ATOM 0 HB3 LYS A 48 5.850 11.140 -1.130 1.00 0.81 H new ATOM 0 HG2 LYS A 48 6.952 10.157 -3.167 1.00 1.56 H new ATOM 0 HG3 LYS A 48 5.683 8.953 -3.267 1.00 1.56 H new ATOM 0 HD2 LYS A 48 4.917 10.643 -4.753 1.00 1.77 H new ATOM 0 HD3 LYS A 48 4.019 10.983 -3.287 1.00 1.77 H new ATOM 0 HE2 LYS A 48 6.116 12.515 -2.685 1.00 2.26 H new ATOM 0 HE3 LYS A 48 6.431 12.448 -4.407 1.00 2.26 H new ATOM 0 HZ1 LYS A 48 5.019 14.333 -3.848 1.00 3.26 H new ATOM 0 HZ2 LYS A 48 4.166 13.238 -4.825 1.00 3.26 H new ATOM 0 HZ3 LYS A 48 3.861 13.303 -3.156 1.00 3.26 H new ATOM 764 N TYR A 49 5.378 8.596 1.377 1.00 0.91 N ATOM 765 CA TYR A 49 5.098 8.647 2.840 1.00 1.10 C ATOM 766 C TYR A 49 6.374 8.210 3.587 1.00 1.05 C ATOM 767 O TYR A 49 7.210 7.557 2.995 1.00 1.03 O ATOM 768 CB TYR A 49 3.976 7.609 3.122 1.00 1.46 C ATOM 769 CG TYR A 49 2.837 8.108 4.007 1.00 1.11 C ATOM 770 CD1 TYR A 49 2.766 9.427 4.468 1.00 1.46 C ATOM 771 CD2 TYR A 49 1.816 7.207 4.342 1.00 2.64 C ATOM 772 CE1 TYR A 49 1.689 9.845 5.257 1.00 1.51 C ATOM 773 CE2 TYR A 49 0.740 7.623 5.137 1.00 2.73 C ATOM 774 CZ TYR A 49 0.676 8.943 5.593 1.00 1.36 C ATOM 775 OH TYR A 49 -0.387 9.356 6.370 1.00 1.80 O ATOM 0 H TYR A 49 4.777 7.958 0.856 1.00 0.91 H new ATOM 0 HA TYR A 49 4.800 9.646 3.160 1.00 1.10 H new ATOM 0 HB2 TYR A 49 3.558 7.282 2.170 1.00 1.46 H new ATOM 0 HB3 TYR A 49 4.423 6.733 3.592 1.00 1.46 H new ATOM 0 HD1 TYR A 49 3.548 10.127 4.213 1.00 1.46 H new ATOM 0 HD2 TYR A 49 1.859 6.188 3.986 1.00 2.64 H new ATOM 0 HE1 TYR A 49 1.640 10.866 5.607 1.00 1.51 H new ATOM 0 HE2 TYR A 49 -0.040 6.924 5.398 1.00 2.73 H new ATOM 0 HH TYR A 49 -1.222 9.237 5.872 1.00 1.80 H new ATOM 785 N PRO A 50 6.477 8.504 4.874 1.00 1.19 N ATOM 786 CA PRO A 50 7.629 8.041 5.652 1.00 1.25 C ATOM 787 C PRO A 50 7.549 6.504 5.766 1.00 1.30 C ATOM 788 O PRO A 50 8.478 5.869 6.221 1.00 1.48 O ATOM 789 CB PRO A 50 7.484 8.705 7.029 1.00 1.42 C ATOM 790 CG PRO A 50 6.191 9.555 6.997 1.00 1.51 C ATOM 791 CD PRO A 50 5.504 9.299 5.649 1.00 1.41 C ATOM 0 HA PRO A 50 8.588 8.295 5.200 1.00 1.25 H new ATOM 0 HB2 PRO A 50 7.429 7.952 7.815 1.00 1.42 H new ATOM 0 HB3 PRO A 50 8.350 9.331 7.247 1.00 1.42 H new ATOM 0 HG2 PRO A 50 5.532 9.282 7.821 1.00 1.51 H new ATOM 0 HG3 PRO A 50 6.425 10.613 7.113 1.00 1.51 H new ATOM 0 HD2 PRO A 50 4.566 8.759 5.779 1.00 1.41 H new ATOM 0 HD3 PRO A 50 5.265 10.234 5.143 1.00 1.41 H new ATOM 799 N HIS A 51 6.422 5.913 5.348 1.00 1.20 N ATOM 800 CA HIS A 51 6.208 4.432 5.392 1.00 1.31 C ATOM 801 C HIS A 51 5.582 4.049 6.739 1.00 1.23 C ATOM 802 O HIS A 51 4.375 4.098 6.877 1.00 2.55 O ATOM 803 CB HIS A 51 7.505 3.644 5.122 1.00 1.80 C ATOM 804 CG HIS A 51 8.247 4.238 3.953 1.00 1.50 C ATOM 805 ND1 HIS A 51 7.756 4.198 2.658 1.00 2.48 N ATOM 806 CD2 HIS A 51 9.460 4.879 3.873 1.00 2.51 C ATOM 807 CE1 HIS A 51 8.664 4.798 1.864 1.00 2.90 C ATOM 808 NE2 HIS A 51 9.720 5.231 2.555 1.00 2.81 N ATOM 0 H HIS A 51 5.628 6.430 4.970 1.00 1.20 H new ATOM 0 HA HIS A 51 5.522 4.160 4.590 1.00 1.31 H new ATOM 0 HB2 HIS A 51 8.139 3.659 6.009 1.00 1.80 H new ATOM 0 HB3 HIS A 51 7.268 2.600 4.918 1.00 1.80 H new ATOM 0 HD1 HIS A 51 6.870 3.789 2.361 1.00 2.48 H new ATOM 0 HD2 HIS A 51 10.113 5.079 4.710 1.00 2.51 H new ATOM 0 HE1 HIS A 51 8.551 4.915 0.796 1.00 2.90 H new ATOM 816 N LYS A 52 6.364 3.656 7.725 1.00 1.16 N ATOM 817 CA LYS A 52 5.795 3.261 9.062 1.00 1.05 C ATOM 818 C LYS A 52 4.737 4.276 9.511 1.00 1.01 C ATOM 819 O LYS A 52 3.627 3.906 9.816 1.00 1.95 O ATOM 820 CB LYS A 52 6.924 3.211 10.095 1.00 1.52 C ATOM 821 CG LYS A 52 6.392 2.649 11.419 1.00 2.41 C ATOM 822 CD LYS A 52 7.435 1.714 12.041 1.00 3.17 C ATOM 823 CE LYS A 52 7.079 0.259 11.722 1.00 4.71 C ATOM 824 NZ LYS A 52 7.088 0.057 10.245 1.00 5.97 N ATOM 0 H LYS A 52 7.380 3.592 7.660 1.00 1.16 H new ATOM 0 HA LYS A 52 5.327 2.280 8.974 1.00 1.05 H new ATOM 0 HB2 LYS A 52 7.739 2.588 9.726 1.00 1.52 H new ATOM 0 HB3 LYS A 52 7.331 4.210 10.251 1.00 1.52 H new ATOM 0 HG2 LYS A 52 6.165 3.464 12.106 1.00 2.41 H new ATOM 0 HG3 LYS A 52 5.461 2.108 11.248 1.00 2.41 H new ATOM 0 HD2 LYS A 52 8.426 1.950 11.653 1.00 3.17 H new ATOM 0 HD3 LYS A 52 7.472 1.861 13.120 1.00 3.17 H new ATOM 0 HE2 LYS A 52 7.794 -0.414 12.196 1.00 4.71 H new ATOM 0 HE3 LYS A 52 6.096 0.017 12.127 1.00 4.71 H new ATOM 0 HZ1 LYS A 52 7.049 -0.961 10.034 1.00 5.97 H new ATOM 0 HZ2 LYS A 52 6.262 0.530 9.825 1.00 5.97 H new ATOM 0 HZ3 LYS A 52 7.959 0.461 9.845 1.00 5.97 H new ATOM 838 N ILE A 53 5.091 5.543 9.501 1.00 2.42 N ATOM 839 CA ILE A 53 4.149 6.657 9.879 1.00 2.95 C ATOM 840 C ILE A 53 3.466 6.408 11.240 1.00 3.29 C ATOM 841 O ILE A 53 3.075 5.311 11.579 1.00 3.26 O ATOM 842 CB ILE A 53 3.121 6.876 8.741 1.00 3.16 C ATOM 843 CG1 ILE A 53 2.430 8.251 8.918 1.00 4.95 C ATOM 844 CG2 ILE A 53 2.089 5.739 8.669 1.00 1.73 C ATOM 845 CD1 ILE A 53 1.240 8.180 9.894 1.00 5.21 C ATOM 0 H ILE A 53 6.023 5.863 9.238 1.00 2.42 H new ATOM 0 HA ILE A 53 4.729 7.572 10.004 1.00 2.95 H new ATOM 0 HB ILE A 53 3.658 6.868 7.792 1.00 3.16 H new ATOM 0 HG12 ILE A 53 3.156 8.977 9.284 1.00 4.95 H new ATOM 0 HG13 ILE A 53 2.083 8.609 7.949 1.00 4.95 H new ATOM 0 HG21 ILE A 53 1.388 5.934 7.857 1.00 1.73 H new ATOM 0 HG22 ILE A 53 2.601 4.794 8.487 1.00 1.73 H new ATOM 0 HG23 ILE A 53 1.545 5.681 9.612 1.00 1.73 H new ATOM 0 HD11 ILE A 53 0.786 9.167 9.987 1.00 5.21 H new ATOM 0 HD12 ILE A 53 0.500 7.475 9.515 1.00 5.21 H new ATOM 0 HD13 ILE A 53 1.590 7.848 10.871 1.00 5.21 H new ATOM 857 N LYS A 54 3.338 7.443 12.034 1.00 3.83 N ATOM 858 CA LYS A 54 2.706 7.295 13.379 1.00 4.31 C ATOM 859 C LYS A 54 1.188 7.457 13.272 1.00 4.73 C ATOM 860 O LYS A 54 0.654 8.529 13.487 1.00 6.59 O ATOM 861 CB LYS A 54 3.263 8.364 14.321 1.00 4.81 C ATOM 862 CG LYS A 54 4.689 7.991 14.732 1.00 4.98 C ATOM 863 CD LYS A 54 5.356 9.192 15.406 1.00 5.98 C ATOM 864 CE LYS A 54 5.906 10.137 14.336 1.00 7.37 C ATOM 865 NZ LYS A 54 6.711 11.209 14.986 1.00 8.36 N ATOM 0 H LYS A 54 3.646 8.388 11.806 1.00 3.83 H new ATOM 0 HA LYS A 54 2.931 6.302 13.769 1.00 4.31 H new ATOM 0 HB2 LYS A 54 3.258 9.336 13.828 1.00 4.81 H new ATOM 0 HB3 LYS A 54 2.630 8.451 15.204 1.00 4.81 H new ATOM 0 HG2 LYS A 54 4.672 7.141 15.414 1.00 4.98 H new ATOM 0 HG3 LYS A 54 5.263 7.686 13.857 1.00 4.98 H new ATOM 0 HD2 LYS A 54 4.636 9.716 16.034 1.00 5.98 H new ATOM 0 HD3 LYS A 54 6.162 8.855 16.058 1.00 5.98 H new ATOM 0 HE2 LYS A 54 6.523 9.583 13.628 1.00 7.37 H new ATOM 0 HE3 LYS A 54 5.086 10.577 13.768 1.00 7.37 H new ATOM 0 HZ1 LYS A 54 7.085 11.852 14.259 1.00 8.36 H new ATOM 0 HZ2 LYS A 54 6.109 11.744 15.644 1.00 8.36 H new ATOM 0 HZ3 LYS A 54 7.501 10.781 15.509 1.00 8.36 H new ATOM 879 N SER A 55 0.489 6.396 12.952 1.00 3.26 N ATOM 880 CA SER A 55 -1.000 6.471 12.840 1.00 3.58 C ATOM 881 C SER A 55 -1.549 5.105 12.413 1.00 2.72 C ATOM 882 O SER A 55 -0.802 4.202 12.086 1.00 2.96 O ATOM 883 CB SER A 55 -1.393 7.529 11.800 1.00 4.20 C ATOM 884 OG SER A 55 -2.488 8.288 12.297 1.00 4.70 O ATOM 0 H SER A 55 0.888 5.477 12.763 1.00 3.26 H new ATOM 0 HA SER A 55 -1.419 6.748 13.807 1.00 3.58 H new ATOM 0 HB2 SER A 55 -0.546 8.183 11.591 1.00 4.20 H new ATOM 0 HB3 SER A 55 -1.665 7.049 10.860 1.00 4.20 H new ATOM 0 HG SER A 55 -2.742 8.967 11.637 1.00 4.70 H new ATOM 890 N GLY A 56 -2.850 4.954 12.409 1.00 2.50 N ATOM 891 CA GLY A 56 -3.459 3.655 11.998 1.00 2.35 C ATOM 892 C GLY A 56 -4.374 3.888 10.797 1.00 1.54 C ATOM 893 O GLY A 56 -4.385 3.117 9.856 1.00 1.91 O ATOM 0 H GLY A 56 -3.518 5.678 12.674 1.00 2.50 H new ATOM 0 HA2 GLY A 56 -2.679 2.938 11.742 1.00 2.35 H new ATOM 0 HA3 GLY A 56 -4.026 3.227 12.825 1.00 2.35 H new ATOM 897 N ALA A 57 -5.134 4.953 10.823 1.00 1.07 N ATOM 898 CA ALA A 57 -6.049 5.256 9.684 1.00 1.16 C ATOM 899 C ALA A 57 -5.336 6.147 8.656 1.00 1.04 C ATOM 900 O ALA A 57 -5.974 6.801 7.853 1.00 1.10 O ATOM 901 CB ALA A 57 -7.289 5.982 10.209 1.00 1.83 C ATOM 0 H ALA A 57 -5.159 5.628 11.588 1.00 1.07 H new ATOM 0 HA ALA A 57 -6.342 4.322 9.204 1.00 1.16 H new ATOM 0 HB1 ALA A 57 -7.959 6.205 9.379 1.00 1.83 H new ATOM 0 HB2 ALA A 57 -7.804 5.348 10.931 1.00 1.83 H new ATOM 0 HB3 ALA A 57 -6.989 6.912 10.692 1.00 1.83 H new ATOM 907 N GLU A 58 -4.021 6.180 8.669 1.00 0.97 N ATOM 908 CA GLU A 58 -3.280 7.030 7.690 1.00 0.94 C ATOM 909 C GLU A 58 -3.597 6.571 6.265 1.00 0.90 C ATOM 910 O GLU A 58 -3.538 7.346 5.331 1.00 0.87 O ATOM 911 CB GLU A 58 -1.774 6.915 7.944 1.00 1.05 C ATOM 912 CG GLU A 58 -1.350 5.440 7.935 1.00 3.20 C ATOM 913 CD GLU A 58 -1.129 4.955 9.368 1.00 3.84 C ATOM 914 OE1 GLU A 58 -0.272 5.510 10.033 1.00 3.79 O ATOM 915 OE2 GLU A 58 -1.823 4.039 9.776 1.00 5.18 O ATOM 0 H GLU A 58 -3.434 5.654 9.316 1.00 0.97 H new ATOM 0 HA GLU A 58 -3.588 8.069 7.811 1.00 0.94 H new ATOM 0 HB2 GLU A 58 -1.225 7.464 7.179 1.00 1.05 H new ATOM 0 HB3 GLU A 58 -1.523 7.368 8.903 1.00 1.05 H new ATOM 0 HG2 GLU A 58 -2.117 4.835 7.451 1.00 3.20 H new ATOM 0 HG3 GLU A 58 -0.435 5.319 7.355 1.00 3.20 H new ATOM 922 N ALA A 59 -3.941 5.316 6.092 1.00 1.02 N ATOM 923 CA ALA A 59 -4.268 4.803 4.730 1.00 1.09 C ATOM 924 C ALA A 59 -5.478 5.565 4.184 1.00 0.97 C ATOM 925 O ALA A 59 -5.548 5.877 3.009 1.00 0.95 O ATOM 926 CB ALA A 59 -4.598 3.311 4.821 1.00 1.39 C ATOM 0 H ALA A 59 -4.008 4.626 6.840 1.00 1.02 H new ATOM 0 HA ALA A 59 -3.417 4.947 4.064 1.00 1.09 H new ATOM 0 HB1 ALA A 59 -4.838 2.930 3.828 1.00 1.39 H new ATOM 0 HB2 ALA A 59 -3.738 2.772 5.218 1.00 1.39 H new ATOM 0 HB3 ALA A 59 -5.453 3.167 5.481 1.00 1.39 H new ATOM 932 N LYS A 60 -6.421 5.878 5.035 1.00 1.02 N ATOM 933 CA LYS A 60 -7.623 6.635 4.584 1.00 1.08 C ATOM 934 C LYS A 60 -7.208 8.071 4.262 1.00 0.88 C ATOM 935 O LYS A 60 -7.742 8.699 3.369 1.00 1.04 O ATOM 936 CB LYS A 60 -8.674 6.639 5.697 1.00 1.30 C ATOM 937 CG LYS A 60 -10.056 6.902 5.096 1.00 2.31 C ATOM 938 CD LYS A 60 -11.055 7.187 6.219 1.00 2.77 C ATOM 939 CE LYS A 60 -12.311 7.831 5.632 1.00 4.14 C ATOM 940 NZ LYS A 60 -12.085 9.294 5.461 1.00 5.60 N ATOM 0 H LYS A 60 -6.408 5.640 6.027 1.00 1.02 H new ATOM 0 HA LYS A 60 -8.047 6.165 3.697 1.00 1.08 H new ATOM 0 HB2 LYS A 60 -8.669 5.682 6.219 1.00 1.30 H new ATOM 0 HB3 LYS A 60 -8.435 7.405 6.434 1.00 1.30 H new ATOM 0 HG2 LYS A 60 -10.011 7.749 4.411 1.00 2.31 H new ATOM 0 HG3 LYS A 60 -10.382 6.039 4.515 1.00 2.31 H new ATOM 0 HD2 LYS A 60 -11.314 6.262 6.733 1.00 2.77 H new ATOM 0 HD3 LYS A 60 -10.606 7.849 6.960 1.00 2.77 H new ATOM 0 HE2 LYS A 60 -12.552 7.375 4.672 1.00 4.14 H new ATOM 0 HE3 LYS A 60 -13.163 7.658 6.290 1.00 4.14 H new ATOM 0 HZ1 LYS A 60 -12.939 9.733 5.062 1.00 5.60 H new ATOM 0 HZ2 LYS A 60 -11.875 9.723 6.385 1.00 5.60 H new ATOM 0 HZ3 LYS A 60 -11.283 9.448 4.817 1.00 5.60 H new ATOM 954 N LYS A 61 -6.245 8.588 4.985 1.00 0.76 N ATOM 955 CA LYS A 61 -5.768 9.979 4.730 1.00 0.89 C ATOM 956 C LYS A 61 -5.167 10.048 3.323 1.00 0.82 C ATOM 957 O LYS A 61 -5.272 11.050 2.644 1.00 0.98 O ATOM 958 CB LYS A 61 -4.699 10.344 5.773 1.00 1.18 C ATOM 959 CG LYS A 61 -4.136 11.744 5.492 1.00 1.35 C ATOM 960 CD LYS A 61 -3.528 12.322 6.775 1.00 1.53 C ATOM 961 CE LYS A 61 -2.257 13.102 6.432 1.00 2.10 C ATOM 962 NZ LYS A 61 -1.805 13.866 7.629 1.00 2.76 N ATOM 0 H LYS A 61 -5.768 8.102 5.744 1.00 0.76 H new ATOM 0 HA LYS A 61 -6.598 10.681 4.805 1.00 0.89 H new ATOM 0 HB2 LYS A 61 -5.131 10.313 6.773 1.00 1.18 H new ATOM 0 HB3 LYS A 61 -3.894 9.610 5.751 1.00 1.18 H new ATOM 0 HG2 LYS A 61 -3.378 11.692 4.710 1.00 1.35 H new ATOM 0 HG3 LYS A 61 -4.927 12.398 5.126 1.00 1.35 H new ATOM 0 HD2 LYS A 61 -4.247 12.976 7.268 1.00 1.53 H new ATOM 0 HD3 LYS A 61 -3.297 11.519 7.474 1.00 1.53 H new ATOM 0 HE2 LYS A 61 -1.474 12.417 6.107 1.00 2.10 H new ATOM 0 HE3 LYS A 61 -2.448 13.784 5.603 1.00 2.10 H new ATOM 0 HZ1 LYS A 61 -0.941 14.396 7.396 1.00 2.76 H new ATOM 0 HZ2 LYS A 61 -2.551 14.530 7.919 1.00 2.76 H new ATOM 0 HZ3 LYS A 61 -1.607 13.206 8.408 1.00 2.76 H new ATOM 976 N LEU A 62 -4.534 8.989 2.894 1.00 0.76 N ATOM 977 CA LEU A 62 -3.914 8.973 1.538 1.00 0.87 C ATOM 978 C LEU A 62 -4.993 8.656 0.480 1.00 1.09 C ATOM 979 O LEU A 62 -5.516 7.559 0.477 1.00 1.36 O ATOM 980 CB LEU A 62 -2.841 7.884 1.492 1.00 0.89 C ATOM 981 CG LEU A 62 -1.852 8.073 2.650 1.00 0.88 C ATOM 982 CD1 LEU A 62 -0.851 6.906 2.674 1.00 1.10 C ATOM 983 CD2 LEU A 62 -1.100 9.404 2.483 1.00 0.99 C ATOM 0 H LEU A 62 -4.419 8.128 3.429 1.00 0.76 H new ATOM 0 HA LEU A 62 -3.470 9.947 1.330 1.00 0.87 H new ATOM 0 HB2 LEU A 62 -3.306 6.900 1.557 1.00 0.89 H new ATOM 0 HB3 LEU A 62 -2.311 7.924 0.540 1.00 0.89 H new ATOM 0 HG LEU A 62 -2.402 8.091 3.591 1.00 0.88 H new ATOM 0 HD11 LEU A 62 -0.151 7.044 3.498 1.00 1.10 H new ATOM 0 HD12 LEU A 62 -1.389 5.968 2.809 1.00 1.10 H new ATOM 0 HD13 LEU A 62 -0.303 6.878 1.732 1.00 1.10 H new ATOM 0 HD21 LEU A 62 -0.400 9.532 3.308 1.00 0.99 H new ATOM 0 HD22 LEU A 62 -0.553 9.397 1.540 1.00 0.99 H new ATOM 0 HD23 LEU A 62 -1.814 10.228 2.482 1.00 0.99 H new ATOM 995 N PRO A 63 -5.307 9.598 -0.400 1.00 1.21 N ATOM 996 CA PRO A 63 -6.325 9.357 -1.441 1.00 1.51 C ATOM 997 C PRO A 63 -5.843 8.261 -2.397 1.00 1.63 C ATOM 998 O PRO A 63 -5.202 8.538 -3.393 1.00 2.32 O ATOM 999 CB PRO A 63 -6.464 10.696 -2.183 1.00 1.73 C ATOM 1000 CG PRO A 63 -5.434 11.681 -1.577 1.00 1.71 C ATOM 1001 CD PRO A 63 -4.703 10.952 -0.441 1.00 1.33 C ATOM 0 HA PRO A 63 -7.276 9.025 -1.024 1.00 1.51 H new ATOM 0 HB2 PRO A 63 -6.283 10.562 -3.250 1.00 1.73 H new ATOM 0 HB3 PRO A 63 -7.476 11.088 -2.078 1.00 1.73 H new ATOM 0 HG2 PRO A 63 -4.726 12.010 -2.338 1.00 1.71 H new ATOM 0 HG3 PRO A 63 -5.934 12.573 -1.200 1.00 1.71 H new ATOM 0 HD2 PRO A 63 -3.631 10.900 -0.631 1.00 1.33 H new ATOM 0 HD3 PRO A 63 -4.833 11.471 0.509 1.00 1.33 H new ATOM 1009 N GLY A 64 -6.147 7.022 -2.102 1.00 1.89 N ATOM 1010 CA GLY A 64 -5.706 5.908 -2.993 1.00 2.11 C ATOM 1011 C GLY A 64 -5.621 4.606 -2.193 1.00 1.94 C ATOM 1012 O GLY A 64 -5.844 3.533 -2.720 1.00 2.25 O ATOM 0 H GLY A 64 -6.682 6.735 -1.282 1.00 1.89 H new ATOM 0 HA2 GLY A 64 -6.407 5.792 -3.820 1.00 2.11 H new ATOM 0 HA3 GLY A 64 -4.735 6.142 -3.429 1.00 2.11 H new ATOM 1016 N VAL A 65 -5.302 4.694 -0.926 1.00 1.70 N ATOM 1017 CA VAL A 65 -5.202 3.457 -0.090 1.00 1.82 C ATOM 1018 C VAL A 65 -6.554 3.210 0.589 1.00 1.95 C ATOM 1019 O VAL A 65 -6.653 3.145 1.802 1.00 3.02 O ATOM 1020 CB VAL A 65 -4.104 3.603 0.985 1.00 1.88 C ATOM 1021 CG1 VAL A 65 -3.655 2.210 1.432 1.00 2.26 C ATOM 1022 CG2 VAL A 65 -2.882 4.354 0.433 1.00 2.01 C ATOM 0 H VAL A 65 -5.107 5.566 -0.435 1.00 1.70 H new ATOM 0 HA VAL A 65 -4.939 2.616 -0.732 1.00 1.82 H new ATOM 0 HB VAL A 65 -4.517 4.168 1.821 1.00 1.88 H new ATOM 0 HG11 VAL A 65 -2.879 2.304 2.192 1.00 2.26 H new ATOM 0 HG12 VAL A 65 -4.506 1.669 1.847 1.00 2.26 H new ATOM 0 HG13 VAL A 65 -3.260 1.663 0.576 1.00 2.26 H new ATOM 0 HG21 VAL A 65 -2.126 4.441 1.213 1.00 2.01 H new ATOM 0 HG22 VAL A 65 -2.469 3.805 -0.413 1.00 2.01 H new ATOM 0 HG23 VAL A 65 -3.183 5.349 0.107 1.00 2.01 H new ATOM 1032 N GLY A 66 -7.600 3.081 -0.189 1.00 1.48 N ATOM 1033 CA GLY A 66 -8.955 2.845 0.393 1.00 1.94 C ATOM 1034 C GLY A 66 -8.991 1.479 1.082 1.00 1.73 C ATOM 1035 O GLY A 66 -8.156 1.172 1.909 1.00 2.77 O ATOM 0 H GLY A 66 -7.572 3.129 -1.207 1.00 1.48 H new ATOM 0 HA2 GLY A 66 -9.195 3.631 1.109 1.00 1.94 H new ATOM 0 HA3 GLY A 66 -9.711 2.887 -0.392 1.00 1.94 H new ATOM 1039 N THR A 67 -9.956 0.662 0.747 1.00 1.70 N ATOM 1040 CA THR A 67 -10.056 -0.686 1.379 1.00 2.14 C ATOM 1041 C THR A 67 -9.199 -1.682 0.595 1.00 1.94 C ATOM 1042 O THR A 67 -8.704 -1.373 -0.469 1.00 2.93 O ATOM 1043 CB THR A 67 -11.514 -1.149 1.369 1.00 3.14 C ATOM 1044 OG1 THR A 67 -11.946 -1.316 0.026 1.00 3.83 O ATOM 1045 CG2 THR A 67 -12.388 -0.103 2.062 1.00 3.42 C ATOM 0 H THR A 67 -10.681 0.872 0.061 1.00 1.70 H new ATOM 0 HA THR A 67 -9.700 -0.631 2.408 1.00 2.14 H new ATOM 0 HB THR A 67 -11.599 -2.098 1.899 1.00 3.14 H new ATOM 0 HG1 THR A 67 -12.879 -1.614 0.017 1.00 3.83 H new ATOM 0 HG21 THR A 67 -13.427 -0.434 2.054 1.00 3.42 H new ATOM 0 HG22 THR A 67 -12.055 0.024 3.092 1.00 3.42 H new ATOM 0 HG23 THR A 67 -12.306 0.847 1.534 1.00 3.42 H new ATOM 1053 N LYS A 68 -9.029 -2.876 1.121 1.00 2.06 N ATOM 1054 CA LYS A 68 -8.207 -3.933 0.436 1.00 1.94 C ATOM 1055 C LYS A 68 -6.711 -3.638 0.619 1.00 1.57 C ATOM 1056 O LYS A 68 -6.049 -4.263 1.426 1.00 1.60 O ATOM 1057 CB LYS A 68 -8.553 -4.016 -1.065 1.00 1.93 C ATOM 1058 CG LYS A 68 -8.822 -5.474 -1.456 1.00 2.94 C ATOM 1059 CD LYS A 68 -10.066 -5.981 -0.723 1.00 2.69 C ATOM 1060 CE LYS A 68 -9.883 -7.457 -0.364 1.00 4.14 C ATOM 1061 NZ LYS A 68 -9.531 -8.227 -1.591 1.00 5.13 N ATOM 0 H LYS A 68 -9.432 -3.168 2.011 1.00 2.06 H new ATOM 0 HA LYS A 68 -8.440 -4.895 0.892 1.00 1.94 H new ATOM 0 HB2 LYS A 68 -9.429 -3.405 -1.280 1.00 1.93 H new ATOM 0 HB3 LYS A 68 -7.732 -3.616 -1.660 1.00 1.93 H new ATOM 0 HG2 LYS A 68 -8.966 -5.551 -2.534 1.00 2.94 H new ATOM 0 HG3 LYS A 68 -7.961 -6.093 -1.204 1.00 2.94 H new ATOM 0 HD2 LYS A 68 -10.233 -5.394 0.180 1.00 2.69 H new ATOM 0 HD3 LYS A 68 -10.948 -5.856 -1.352 1.00 2.69 H new ATOM 0 HE2 LYS A 68 -9.098 -7.566 0.384 1.00 4.14 H new ATOM 0 HE3 LYS A 68 -10.799 -7.852 0.076 1.00 4.14 H new ATOM 0 HZ1 LYS A 68 -9.750 -9.233 -1.444 1.00 5.13 H new ATOM 0 HZ2 LYS A 68 -10.081 -7.866 -2.397 1.00 5.13 H new ATOM 0 HZ3 LYS A 68 -8.516 -8.119 -1.789 1.00 5.13 H new ATOM 1075 N ILE A 69 -6.169 -2.699 -0.120 1.00 1.35 N ATOM 1076 CA ILE A 69 -4.717 -2.376 0.018 1.00 1.06 C ATOM 1077 C ILE A 69 -4.435 -1.870 1.434 1.00 0.91 C ATOM 1078 O ILE A 69 -3.431 -2.207 2.034 1.00 0.85 O ATOM 1079 CB ILE A 69 -4.329 -1.292 -0.995 1.00 0.79 C ATOM 1080 CG1 ILE A 69 -4.789 -1.708 -2.403 1.00 0.89 C ATOM 1081 CG2 ILE A 69 -2.808 -1.109 -0.985 1.00 0.88 C ATOM 1082 CD1 ILE A 69 -6.051 -0.930 -2.795 1.00 1.76 C ATOM 0 H ILE A 69 -6.671 -2.143 -0.812 1.00 1.35 H new ATOM 0 HA ILE A 69 -4.131 -3.276 -0.171 1.00 1.06 H new ATOM 0 HB ILE A 69 -4.812 -0.353 -0.723 1.00 0.79 H new ATOM 0 HG12 ILE A 69 -3.995 -1.517 -3.125 1.00 0.89 H new ATOM 0 HG13 ILE A 69 -4.990 -2.779 -2.427 1.00 0.89 H new ATOM 0 HG21 ILE A 69 -2.529 -0.339 -1.704 1.00 0.88 H new ATOM 0 HG22 ILE A 69 -2.484 -0.809 0.012 1.00 0.88 H new ATOM 0 HG23 ILE A 69 -2.327 -2.049 -1.255 1.00 0.88 H new ATOM 0 HD11 ILE A 69 -6.369 -1.231 -3.793 1.00 1.76 H new ATOM 0 HD12 ILE A 69 -6.846 -1.143 -2.081 1.00 1.76 H new ATOM 0 HD13 ILE A 69 -5.836 0.139 -2.790 1.00 1.76 H new ATOM 1094 N ALA A 70 -5.314 -1.061 1.973 1.00 0.92 N ATOM 1095 CA ALA A 70 -5.105 -0.527 3.353 1.00 0.84 C ATOM 1096 C ALA A 70 -5.052 -1.682 4.358 1.00 0.81 C ATOM 1097 O ALA A 70 -4.469 -1.559 5.417 1.00 0.72 O ATOM 1098 CB ALA A 70 -6.258 0.409 3.720 1.00 0.95 C ATOM 0 H ALA A 70 -6.169 -0.747 1.514 1.00 0.92 H new ATOM 0 HA ALA A 70 -4.163 0.021 3.383 1.00 0.84 H new ATOM 0 HB1 ALA A 70 -6.105 0.798 4.727 1.00 0.95 H new ATOM 0 HB2 ALA A 70 -6.293 1.237 3.012 1.00 0.95 H new ATOM 0 HB3 ALA A 70 -7.199 -0.140 3.683 1.00 0.95 H new ATOM 1104 N GLU A 71 -5.655 -2.802 4.035 1.00 0.98 N ATOM 1105 CA GLU A 71 -5.640 -3.967 4.970 1.00 0.99 C ATOM 1106 C GLU A 71 -4.193 -4.396 5.232 1.00 0.79 C ATOM 1107 O GLU A 71 -3.793 -4.600 6.363 1.00 0.70 O ATOM 1108 CB GLU A 71 -6.413 -5.131 4.348 1.00 1.36 C ATOM 1109 CG GLU A 71 -7.847 -4.689 4.047 1.00 2.10 C ATOM 1110 CD GLU A 71 -8.793 -5.882 4.204 1.00 2.58 C ATOM 1111 OE1 GLU A 71 -8.489 -6.930 3.659 1.00 3.52 O ATOM 1112 OE2 GLU A 71 -9.804 -5.726 4.868 1.00 3.03 O ATOM 0 H GLU A 71 -6.158 -2.957 3.161 1.00 0.98 H new ATOM 0 HA GLU A 71 -6.109 -3.681 5.912 1.00 0.99 H new ATOM 0 HB2 GLU A 71 -5.922 -5.459 3.432 1.00 1.36 H new ATOM 0 HB3 GLU A 71 -6.419 -5.982 5.029 1.00 1.36 H new ATOM 0 HG2 GLU A 71 -8.141 -3.887 4.724 1.00 2.10 H new ATOM 0 HG3 GLU A 71 -7.911 -4.291 3.034 1.00 2.10 H new ATOM 1119 N LYS A 72 -3.408 -4.529 4.192 1.00 0.99 N ATOM 1120 CA LYS A 72 -1.983 -4.936 4.372 1.00 1.13 C ATOM 1121 C LYS A 72 -1.229 -3.818 5.093 1.00 0.94 C ATOM 1122 O LYS A 72 -0.324 -4.065 5.866 1.00 1.16 O ATOM 1123 CB LYS A 72 -1.346 -5.186 3.003 1.00 1.50 C ATOM 1124 CG LYS A 72 -1.895 -6.487 2.415 1.00 1.47 C ATOM 1125 CD LYS A 72 -0.984 -6.960 1.280 1.00 2.22 C ATOM 1126 CE LYS A 72 -1.517 -6.439 -0.055 1.00 2.51 C ATOM 1127 NZ LYS A 72 -0.965 -5.079 -0.313 1.00 4.36 N ATOM 0 H LYS A 72 -3.694 -4.373 3.225 1.00 0.99 H new ATOM 0 HA LYS A 72 -1.934 -5.850 4.963 1.00 1.13 H new ATOM 0 HB2 LYS A 72 -1.560 -4.353 2.333 1.00 1.50 H new ATOM 0 HB3 LYS A 72 -0.262 -5.247 3.100 1.00 1.50 H new ATOM 0 HG2 LYS A 72 -1.955 -7.251 3.190 1.00 1.47 H new ATOM 0 HG3 LYS A 72 -2.907 -6.331 2.042 1.00 1.47 H new ATOM 0 HD2 LYS A 72 0.032 -6.601 1.442 1.00 2.22 H new ATOM 0 HD3 LYS A 72 -0.939 -8.049 1.265 1.00 2.22 H new ATOM 0 HE2 LYS A 72 -1.235 -7.117 -0.861 1.00 2.51 H new ATOM 0 HE3 LYS A 72 -2.606 -6.403 -0.035 1.00 2.51 H new ATOM 0 HZ1 LYS A 72 -1.745 -4.417 -0.498 1.00 4.36 H new ATOM 0 HZ2 LYS A 72 -0.428 -4.759 0.518 1.00 4.36 H new ATOM 0 HZ3 LYS A 72 -0.335 -5.111 -1.140 1.00 4.36 H new ATOM 1141 N ILE A 73 -1.606 -2.589 4.845 1.00 0.69 N ATOM 1142 CA ILE A 73 -0.929 -1.440 5.514 1.00 0.71 C ATOM 1143 C ILE A 73 -1.167 -1.529 7.025 1.00 0.89 C ATOM 1144 O ILE A 73 -0.348 -1.102 7.819 1.00 1.34 O ATOM 1145 CB ILE A 73 -1.509 -0.128 4.968 1.00 0.63 C ATOM 1146 CG1 ILE A 73 -1.340 -0.081 3.440 1.00 0.74 C ATOM 1147 CG2 ILE A 73 -0.791 1.068 5.602 1.00 0.94 C ATOM 1148 CD1 ILE A 73 0.147 -0.138 3.060 1.00 1.32 C ATOM 0 H ILE A 73 -2.357 -2.332 4.205 1.00 0.69 H new ATOM 0 HA ILE A 73 0.143 -1.469 5.316 1.00 0.71 H new ATOM 0 HB ILE A 73 -2.569 -0.080 5.216 1.00 0.63 H new ATOM 0 HG12 ILE A 73 -1.870 -0.917 2.984 1.00 0.74 H new ATOM 0 HG13 ILE A 73 -1.787 0.832 3.047 1.00 0.74 H new ATOM 0 HG21 ILE A 73 -1.210 1.994 5.208 1.00 0.94 H new ATOM 0 HG22 ILE A 73 -0.924 1.041 6.684 1.00 0.94 H new ATOM 0 HG23 ILE A 73 0.272 1.021 5.366 1.00 0.94 H new ATOM 0 HD11 ILE A 73 0.247 -0.104 1.975 1.00 1.32 H new ATOM 0 HD12 ILE A 73 0.668 0.713 3.499 1.00 1.32 H new ATOM 0 HD13 ILE A 73 0.583 -1.064 3.435 1.00 1.32 H new ATOM 1160 N ASP A 74 -2.283 -2.087 7.426 1.00 0.76 N ATOM 1161 CA ASP A 74 -2.585 -2.216 8.880 1.00 1.04 C ATOM 1162 C ASP A 74 -1.798 -3.394 9.456 1.00 1.18 C ATOM 1163 O ASP A 74 -1.389 -3.374 10.601 1.00 1.50 O ATOM 1164 CB ASP A 74 -4.084 -2.458 9.072 1.00 1.05 C ATOM 1165 CG ASP A 74 -4.442 -2.305 10.552 1.00 1.75 C ATOM 1166 OD1 ASP A 74 -3.907 -1.406 11.180 1.00 2.21 O ATOM 1167 OD2 ASP A 74 -5.243 -3.089 11.031 1.00 3.04 O ATOM 0 H ASP A 74 -3.000 -2.460 6.803 1.00 0.76 H new ATOM 0 HA ASP A 74 -2.299 -1.299 9.396 1.00 1.04 H new ATOM 0 HB2 ASP A 74 -4.657 -1.750 8.474 1.00 1.05 H new ATOM 0 HB3 ASP A 74 -4.349 -3.456 8.724 1.00 1.05 H new ATOM 1172 N GLU A 75 -1.575 -4.417 8.665 1.00 1.15 N ATOM 1173 CA GLU A 75 -0.802 -5.598 9.158 1.00 1.53 C ATOM 1174 C GLU A 75 0.597 -5.137 9.570 1.00 1.86 C ATOM 1175 O GLU A 75 1.171 -5.625 10.525 1.00 2.16 O ATOM 1176 CB GLU A 75 -0.689 -6.640 8.041 1.00 1.66 C ATOM 1177 CG GLU A 75 -1.836 -7.646 8.163 1.00 1.80 C ATOM 1178 CD GLU A 75 -1.517 -8.652 9.269 1.00 3.17 C ATOM 1179 OE1 GLU A 75 -0.821 -9.614 8.987 1.00 3.67 O ATOM 1180 OE2 GLU A 75 -1.976 -8.446 10.381 1.00 4.51 O ATOM 0 H GLU A 75 -1.896 -4.484 7.699 1.00 1.15 H new ATOM 0 HA GLU A 75 -1.312 -6.043 10.012 1.00 1.53 H new ATOM 0 HB2 GLU A 75 -0.723 -6.150 7.068 1.00 1.66 H new ATOM 0 HB3 GLU A 75 0.269 -7.155 8.106 1.00 1.66 H new ATOM 0 HG2 GLU A 75 -2.767 -7.126 8.387 1.00 1.80 H new ATOM 0 HG3 GLU A 75 -1.981 -8.165 7.216 1.00 1.80 H new ATOM 1187 N PHE A 76 1.133 -4.181 8.859 1.00 1.86 N ATOM 1188 CA PHE A 76 2.483 -3.649 9.196 1.00 2.24 C ATOM 1189 C PHE A 76 2.402 -2.939 10.540 1.00 2.41 C ATOM 1190 O PHE A 76 3.178 -3.192 11.442 1.00 2.72 O ATOM 1191 CB PHE A 76 2.918 -2.650 8.112 1.00 2.35 C ATOM 1192 CG PHE A 76 4.044 -3.236 7.296 1.00 2.59 C ATOM 1193 CD1 PHE A 76 5.287 -3.477 7.891 1.00 4.51 C ATOM 1194 CD2 PHE A 76 3.844 -3.536 5.944 1.00 2.27 C ATOM 1195 CE1 PHE A 76 6.331 -4.019 7.134 1.00 5.84 C ATOM 1196 CE2 PHE A 76 4.888 -4.078 5.185 1.00 3.53 C ATOM 1197 CZ PHE A 76 6.132 -4.320 5.781 1.00 5.27 C ATOM 0 H PHE A 76 0.688 -3.743 8.052 1.00 1.86 H new ATOM 0 HA PHE A 76 3.207 -4.462 9.248 1.00 2.24 H new ATOM 0 HB2 PHE A 76 2.074 -2.412 7.465 1.00 2.35 H new ATOM 0 HB3 PHE A 76 3.239 -1.716 8.573 1.00 2.35 H new ATOM 0 HD1 PHE A 76 5.440 -3.245 8.934 1.00 4.51 H new ATOM 0 HD2 PHE A 76 2.884 -3.349 5.486 1.00 2.27 H new ATOM 0 HE1 PHE A 76 7.291 -4.205 7.593 1.00 5.84 H new ATOM 0 HE2 PHE A 76 4.734 -4.309 4.141 1.00 3.53 H new ATOM 0 HZ PHE A 76 6.938 -4.739 5.197 1.00 5.27 H new ATOM 1207 N LEU A 77 1.479 -2.035 10.657 1.00 2.27 N ATOM 1208 CA LEU A 77 1.326 -1.259 11.917 1.00 2.55 C ATOM 1209 C LEU A 77 0.302 -1.928 12.842 1.00 2.56 C ATOM 1210 O LEU A 77 -0.312 -1.277 13.667 1.00 2.97 O ATOM 1211 CB LEU A 77 0.873 0.158 11.561 1.00 2.54 C ATOM 1212 CG LEU A 77 1.807 0.738 10.484 1.00 2.40 C ATOM 1213 CD1 LEU A 77 0.993 1.536 9.470 1.00 2.97 C ATOM 1214 CD2 LEU A 77 2.843 1.643 11.141 1.00 3.64 C ATOM 0 H LEU A 77 0.812 -1.795 9.923 1.00 2.27 H new ATOM 0 HA LEU A 77 2.279 -1.224 12.445 1.00 2.55 H new ATOM 0 HB2 LEU A 77 -0.154 0.143 11.197 1.00 2.54 H new ATOM 0 HB3 LEU A 77 0.887 0.790 12.449 1.00 2.54 H new ATOM 0 HG LEU A 77 2.315 -0.078 9.970 1.00 2.40 H new ATOM 0 HD11 LEU A 77 1.659 1.945 8.710 1.00 2.97 H new ATOM 0 HD12 LEU A 77 0.260 0.883 8.997 1.00 2.97 H new ATOM 0 HD13 LEU A 77 0.478 2.352 9.978 1.00 2.97 H new ATOM 0 HD21 LEU A 77 3.504 2.053 10.378 1.00 3.64 H new ATOM 0 HD22 LEU A 77 2.338 2.458 11.660 1.00 3.64 H new ATOM 0 HD23 LEU A 77 3.429 1.066 11.856 1.00 3.64 H new ATOM 1226 N ALA A 78 0.109 -3.217 12.713 1.00 2.25 N ATOM 1227 CA ALA A 78 -0.876 -3.923 13.584 1.00 2.27 C ATOM 1228 C ALA A 78 -0.194 -4.356 14.883 1.00 2.88 C ATOM 1229 O ALA A 78 -0.811 -4.402 15.931 1.00 3.29 O ATOM 1230 CB ALA A 78 -1.412 -5.157 12.854 1.00 1.79 C ATOM 0 H ALA A 78 0.593 -3.811 12.040 1.00 2.25 H new ATOM 0 HA ALA A 78 -1.702 -3.250 13.815 1.00 2.27 H new ATOM 0 HB1 ALA A 78 -2.131 -5.672 13.490 1.00 1.79 H new ATOM 0 HB2 ALA A 78 -1.901 -4.849 11.930 1.00 1.79 H new ATOM 0 HB3 ALA A 78 -0.586 -5.829 12.621 1.00 1.79 H new