USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 511 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 49 TYR OH : rot -30:sc= -1.78 USER MOD Set 1.2: A 61 LYS NZ :NH3+ -133:sc= 0.65 (180deg=0.00317) USER MOD Single : A 16 THR OG1 : rot -17:sc= 0.266 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.495 X(o=-0.49,f=-0.49) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 HIS : no HD1:sc= -2.09 K(o=-2.1,f=-3.7!) 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 X(o=0,f=0) USER MOD Single : A 39 TYR OH : rot 30:sc= -1.01 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= -9.65! C(o=-9.7!,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= -0.0249 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -133:sc=-0.00428 (180deg=-0.108) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 8.493 0.286 8.590 1.00 1.55 N ATOM 203 CA GLY A 13 7.425 0.470 7.562 1.00 1.94 C ATOM 204 C GLY A 13 7.716 -0.372 6.316 1.00 1.47 C ATOM 205 O GLY A 13 8.771 -0.282 5.720 1.00 2.12 O ATOM 0 HA2 GLY A 13 6.459 0.186 7.980 1.00 1.94 H new ATOM 0 HA3 GLY A 13 7.357 1.523 7.287 1.00 1.94 H new ATOM 209 N GLY A 14 6.764 -1.170 5.913 1.00 2.05 N ATOM 210 CA GLY A 14 6.930 -2.013 4.693 1.00 1.59 C ATOM 211 C GLY A 14 5.750 -1.718 3.771 1.00 1.29 C ATOM 212 O GLY A 14 5.202 -2.592 3.129 1.00 1.31 O ATOM 0 H GLY A 14 5.865 -1.275 6.384 1.00 2.05 H new ATOM 0 HA2 GLY A 14 7.873 -1.786 4.195 1.00 1.59 H new ATOM 0 HA3 GLY A 14 6.956 -3.070 4.957 1.00 1.59 H new ATOM 216 N ILE A 15 5.346 -0.478 3.736 1.00 1.13 N ATOM 217 CA ILE A 15 4.186 -0.063 2.900 1.00 0.92 C ATOM 218 C ILE A 15 4.524 -0.128 1.418 1.00 0.70 C ATOM 219 O ILE A 15 3.975 -0.932 0.698 1.00 0.76 O ATOM 220 CB ILE A 15 3.795 1.365 3.253 1.00 0.76 C ATOM 221 CG1 ILE A 15 3.713 1.537 4.776 1.00 0.96 C ATOM 222 CG2 ILE A 15 2.436 1.631 2.655 1.00 0.81 C ATOM 223 CD1 ILE A 15 4.912 2.341 5.254 1.00 1.43 C ATOM 0 H ILE A 15 5.781 0.280 4.263 1.00 1.13 H new ATOM 0 HA ILE A 15 3.361 -0.747 3.100 1.00 0.92 H new ATOM 0 HB ILE A 15 4.540 2.059 2.864 1.00 0.76 H new ATOM 0 HG12 ILE A 15 2.788 2.045 5.047 1.00 0.96 H new ATOM 0 HG13 ILE A 15 3.696 0.562 5.264 1.00 0.96 H new ATOM 0 HG21 ILE A 15 2.127 2.649 2.891 1.00 0.81 H new ATOM 0 HG22 ILE A 15 2.484 1.508 1.573 1.00 0.81 H new ATOM 0 HG23 ILE A 15 1.713 0.928 3.068 1.00 0.81 H new ATOM 0 HD11 ILE A 15 4.858 2.466 6.335 1.00 1.43 H new ATOM 0 HD12 ILE A 15 5.830 1.814 4.995 1.00 1.43 H new ATOM 0 HD13 ILE A 15 4.908 3.320 4.775 1.00 1.43 H new ATOM 235 N THR A 16 5.391 0.729 0.948 1.00 0.54 N ATOM 236 CA THR A 16 5.721 0.728 -0.503 1.00 0.48 C ATOM 237 C THR A 16 6.338 -0.616 -0.921 1.00 0.58 C ATOM 238 O THR A 16 6.397 -0.933 -2.092 1.00 0.55 O ATOM 239 CB THR A 16 6.705 1.859 -0.811 1.00 0.56 C ATOM 240 OG1 THR A 16 7.061 1.809 -2.186 1.00 0.65 O ATOM 241 CG2 THR A 16 7.962 1.711 0.047 1.00 0.74 C ATOM 0 H THR A 16 5.883 1.427 1.506 1.00 0.54 H new ATOM 0 HA THR A 16 4.799 0.879 -1.065 1.00 0.48 H new ATOM 0 HB THR A 16 6.233 2.815 -0.586 1.00 0.56 H new ATOM 0 HG1 THR A 16 6.821 0.933 -2.555 1.00 0.65 H new ATOM 0 HG21 THR A 16 8.655 2.521 -0.180 1.00 0.74 H new ATOM 0 HG22 THR A 16 7.690 1.752 1.102 1.00 0.74 H new ATOM 0 HG23 THR A 16 8.439 0.755 -0.168 1.00 0.74 H new ATOM 249 N ASP A 17 6.812 -1.400 0.018 1.00 0.81 N ATOM 250 CA ASP A 17 7.437 -2.711 -0.339 1.00 0.98 C ATOM 251 C ASP A 17 6.356 -3.753 -0.643 1.00 0.94 C ATOM 252 O ASP A 17 6.289 -4.289 -1.732 1.00 0.92 O ATOM 253 CB ASP A 17 8.295 -3.201 0.829 1.00 1.28 C ATOM 254 CG ASP A 17 9.419 -2.197 1.094 1.00 1.90 C ATOM 255 OD1 ASP A 17 10.435 -2.284 0.424 1.00 2.10 O ATOM 256 OD2 ASP A 17 9.244 -1.357 1.961 1.00 3.35 O ATOM 0 H ASP A 17 6.793 -1.188 1.015 1.00 0.81 H new ATOM 0 HA ASP A 17 8.057 -2.574 -1.225 1.00 0.98 H new ATOM 0 HB2 ASP A 17 7.680 -3.318 1.721 1.00 1.28 H new ATOM 0 HB3 ASP A 17 8.715 -4.181 0.600 1.00 1.28 H new ATOM 261 N MET A 18 5.521 -4.055 0.318 1.00 1.00 N ATOM 262 CA MET A 18 4.452 -5.078 0.105 1.00 1.04 C ATOM 263 C MET A 18 3.398 -4.558 -0.885 1.00 0.88 C ATOM 264 O MET A 18 2.667 -5.333 -1.482 1.00 0.91 O ATOM 265 CB MET A 18 3.785 -5.396 1.452 1.00 1.21 C ATOM 266 CG MET A 18 3.950 -6.885 1.776 1.00 1.96 C ATOM 267 SD MET A 18 2.570 -7.813 1.064 1.00 3.80 S ATOM 268 CE MET A 18 2.684 -9.257 2.150 1.00 4.02 C ATOM 0 H MET A 18 5.534 -3.634 1.247 1.00 1.00 H new ATOM 0 HA MET A 18 4.900 -5.981 -0.310 1.00 1.04 H new ATOM 0 HB2 MET A 18 4.232 -4.791 2.241 1.00 1.21 H new ATOM 0 HB3 MET A 18 2.727 -5.138 1.414 1.00 1.21 H new ATOM 0 HG2 MET A 18 4.895 -7.253 1.376 1.00 1.96 H new ATOM 0 HG3 MET A 18 3.983 -7.032 2.856 1.00 1.96 H new ATOM 0 HE1 MET A 18 1.909 -9.975 1.883 1.00 4.02 H new ATOM 0 HE2 MET A 18 3.664 -9.721 2.036 1.00 4.02 H new ATOM 0 HE3 MET A 18 2.548 -8.945 3.186 1.00 4.02 H new ATOM 278 N LEU A 19 3.322 -3.263 -1.083 1.00 0.75 N ATOM 279 CA LEU A 19 2.325 -2.711 -2.042 1.00 0.66 C ATOM 280 C LEU A 19 2.901 -2.868 -3.440 1.00 0.55 C ATOM 281 O LEU A 19 2.246 -3.324 -4.358 1.00 0.56 O ATOM 282 CB LEU A 19 2.072 -1.232 -1.750 1.00 0.60 C ATOM 283 CG LEU A 19 0.840 -1.097 -0.856 1.00 0.74 C ATOM 284 CD1 LEU A 19 1.252 -1.232 0.610 1.00 2.07 C ATOM 285 CD2 LEU A 19 0.195 0.271 -1.084 1.00 1.86 C ATOM 0 H LEU A 19 3.909 -2.569 -0.620 1.00 0.75 H new ATOM 0 HA LEU A 19 1.377 -3.241 -1.951 1.00 0.66 H new ATOM 0 HB2 LEU A 19 2.941 -0.792 -1.260 1.00 0.60 H new ATOM 0 HB3 LEU A 19 1.921 -0.686 -2.681 1.00 0.60 H new ATOM 0 HG LEU A 19 0.125 -1.882 -1.102 1.00 0.74 H new ATOM 0 HD11 LEU A 19 0.372 -1.135 1.246 1.00 2.07 H new ATOM 0 HD12 LEU A 19 1.710 -2.208 0.771 1.00 2.07 H new ATOM 0 HD13 LEU A 19 1.968 -0.449 0.860 1.00 2.07 H new ATOM 0 HD21 LEU A 19 -0.684 0.369 -0.447 1.00 1.86 H new ATOM 0 HD22 LEU A 19 0.910 1.056 -0.839 1.00 1.86 H new ATOM 0 HD23 LEU A 19 -0.102 0.364 -2.129 1.00 1.86 H new ATOM 297 N VAL A 20 4.147 -2.514 -3.583 1.00 0.53 N ATOM 298 CA VAL A 20 4.830 -2.651 -4.892 1.00 0.51 C ATOM 299 C VAL A 20 5.137 -4.140 -5.152 1.00 0.52 C ATOM 300 O VAL A 20 5.489 -4.515 -6.254 1.00 0.59 O ATOM 301 CB VAL A 20 6.129 -1.834 -4.850 1.00 0.60 C ATOM 302 CG1 VAL A 20 6.915 -2.026 -6.145 1.00 0.69 C ATOM 303 CG2 VAL A 20 5.784 -0.351 -4.689 1.00 0.62 C ATOM 0 H VAL A 20 4.726 -2.131 -2.836 1.00 0.53 H new ATOM 0 HA VAL A 20 4.195 -2.281 -5.697 1.00 0.51 H new ATOM 0 HB VAL A 20 6.736 -2.173 -4.010 1.00 0.60 H new ATOM 0 HG11 VAL A 20 7.834 -1.441 -6.103 1.00 0.69 H new ATOM 0 HG12 VAL A 20 7.161 -3.081 -6.268 1.00 0.69 H new ATOM 0 HG13 VAL A 20 6.312 -1.693 -6.990 1.00 0.69 H new ATOM 0 HG21 VAL A 20 6.703 0.235 -4.658 1.00 0.62 H new ATOM 0 HG22 VAL A 20 5.174 -0.026 -5.532 1.00 0.62 H new ATOM 0 HG23 VAL A 20 5.229 -0.205 -3.762 1.00 0.62 H new ATOM 313 N GLU A 21 5.001 -4.987 -4.153 1.00 0.62 N ATOM 314 CA GLU A 21 5.276 -6.439 -4.355 1.00 0.64 C ATOM 315 C GLU A 21 4.115 -7.060 -5.130 1.00 0.57 C ATOM 316 O GLU A 21 4.308 -7.684 -6.163 1.00 0.62 O ATOM 317 CB GLU A 21 5.411 -7.129 -2.993 1.00 0.83 C ATOM 318 CG GLU A 21 6.891 -7.239 -2.618 1.00 1.51 C ATOM 319 CD GLU A 21 7.082 -8.392 -1.630 1.00 2.04 C ATOM 320 OE1 GLU A 21 6.793 -9.518 -2.001 1.00 2.38 O ATOM 321 OE2 GLU A 21 7.513 -8.129 -0.520 1.00 3.28 O ATOM 0 H GLU A 21 4.711 -4.729 -3.210 1.00 0.62 H new ATOM 0 HA GLU A 21 6.203 -6.565 -4.914 1.00 0.64 H new ATOM 0 HB2 GLU A 21 4.874 -6.563 -2.232 1.00 0.83 H new ATOM 0 HB3 GLU A 21 4.960 -8.121 -3.030 1.00 0.83 H new ATOM 0 HG2 GLU A 21 7.492 -7.408 -3.511 1.00 1.51 H new ATOM 0 HG3 GLU A 21 7.235 -6.305 -2.174 1.00 1.51 H new ATOM 328 N LEU A 22 2.903 -6.890 -4.650 1.00 0.69 N ATOM 329 CA LEU A 22 1.730 -7.469 -5.374 1.00 0.83 C ATOM 330 C LEU A 22 1.668 -6.878 -6.782 1.00 0.71 C ATOM 331 O LEU A 22 1.324 -7.554 -7.729 1.00 0.86 O ATOM 332 CB LEU A 22 0.432 -7.147 -4.636 1.00 1.16 C ATOM 333 CG LEU A 22 -0.650 -8.143 -5.068 1.00 1.49 C ATOM 334 CD1 LEU A 22 -1.827 -8.071 -4.096 1.00 1.83 C ATOM 335 CD2 LEU A 22 -1.136 -7.803 -6.482 1.00 2.22 C ATOM 0 H LEU A 22 2.680 -6.380 -3.796 1.00 0.69 H new ATOM 0 HA LEU A 22 1.846 -8.552 -5.425 1.00 0.83 H new ATOM 0 HB2 LEU A 22 0.588 -7.204 -3.559 1.00 1.16 H new ATOM 0 HB3 LEU A 22 0.116 -6.128 -4.858 1.00 1.16 H new ATOM 0 HG LEU A 22 -0.232 -9.150 -5.063 1.00 1.49 H new ATOM 0 HD11 LEU A 22 -2.596 -8.779 -4.403 1.00 1.83 H new ATOM 0 HD12 LEU A 22 -1.485 -8.320 -3.091 1.00 1.83 H new ATOM 0 HD13 LEU A 22 -2.240 -7.062 -4.099 1.00 1.83 H new ATOM 0 HD21 LEU A 22 -1.905 -8.514 -6.783 1.00 2.22 H new ATOM 0 HD22 LEU A 22 -1.551 -6.795 -6.492 1.00 2.22 H new ATOM 0 HD23 LEU A 22 -0.299 -7.858 -7.178 1.00 2.22 H new ATOM 347 N ALA A 23 2.010 -5.625 -6.924 1.00 0.61 N ATOM 348 CA ALA A 23 1.987 -4.998 -8.274 1.00 0.69 C ATOM 349 C ALA A 23 3.140 -5.577 -9.101 1.00 0.76 C ATOM 350 O ALA A 23 3.065 -5.672 -10.311 1.00 0.93 O ATOM 351 CB ALA A 23 2.155 -3.484 -8.144 1.00 0.79 C ATOM 0 H ALA A 23 2.303 -5.011 -6.164 1.00 0.61 H new ATOM 0 HA ALA A 23 1.036 -5.205 -8.764 1.00 0.69 H new ATOM 0 HB1 ALA A 23 2.138 -3.030 -9.135 1.00 0.79 H new ATOM 0 HB2 ALA A 23 1.341 -3.078 -7.544 1.00 0.79 H new ATOM 0 HB3 ALA A 23 3.107 -3.264 -7.661 1.00 0.79 H new ATOM 357 N ASN A 24 4.205 -5.971 -8.444 1.00 0.73 N ATOM 358 CA ASN A 24 5.372 -6.554 -9.166 1.00 0.91 C ATOM 359 C ASN A 24 5.150 -8.056 -9.418 1.00 0.98 C ATOM 360 O ASN A 24 6.008 -8.721 -9.964 1.00 1.21 O ATOM 361 CB ASN A 24 6.636 -6.361 -8.322 1.00 1.10 C ATOM 362 CG ASN A 24 7.860 -6.823 -9.116 1.00 1.33 C ATOM 363 OD1 ASN A 24 8.184 -6.255 -10.140 1.00 2.00 O ATOM 364 ND2 ASN A 24 8.559 -7.837 -8.683 1.00 2.04 N ATOM 0 H ASN A 24 4.313 -5.912 -7.431 1.00 0.73 H new ATOM 0 HA ASN A 24 5.484 -6.049 -10.125 1.00 0.91 H new ATOM 0 HB2 ASN A 24 6.744 -5.312 -8.046 1.00 1.10 H new ATOM 0 HB3 ASN A 24 6.556 -6.928 -7.395 1.00 1.10 H new ATOM 0 HD21 ASN A 24 9.377 -8.152 -9.204 1.00 2.04 H new ATOM 0 HD22 ASN A 24 8.287 -8.314 -7.823 1.00 2.04 H new ATOM 371 N PHE A 25 4.011 -8.600 -9.022 1.00 0.89 N ATOM 372 CA PHE A 25 3.728 -10.065 -9.241 1.00 1.09 C ATOM 373 C PHE A 25 4.095 -10.475 -10.679 1.00 1.32 C ATOM 374 O PHE A 25 4.695 -11.507 -10.906 1.00 1.67 O ATOM 375 CB PHE A 25 2.232 -10.326 -8.989 1.00 1.02 C ATOM 376 CG PHE A 25 2.048 -11.137 -7.726 1.00 1.18 C ATOM 377 CD1 PHE A 25 2.631 -12.403 -7.617 1.00 2.50 C ATOM 378 CD2 PHE A 25 1.290 -10.621 -6.672 1.00 1.52 C ATOM 379 CE1 PHE A 25 2.454 -13.156 -6.450 1.00 2.74 C ATOM 380 CE2 PHE A 25 1.112 -11.372 -5.504 1.00 1.59 C ATOM 381 CZ PHE A 25 1.693 -12.640 -5.392 1.00 1.69 C ATOM 0 H PHE A 25 3.263 -8.088 -8.554 1.00 0.89 H new ATOM 0 HA PHE A 25 4.330 -10.656 -8.551 1.00 1.09 H new ATOM 0 HB2 PHE A 25 1.700 -9.379 -8.902 1.00 1.02 H new ATOM 0 HB3 PHE A 25 1.800 -10.857 -9.837 1.00 1.02 H new ATOM 0 HD1 PHE A 25 3.217 -12.800 -8.432 1.00 2.50 H new ATOM 0 HD2 PHE A 25 0.841 -9.642 -6.758 1.00 1.52 H new ATOM 0 HE1 PHE A 25 2.904 -14.134 -6.365 1.00 2.74 H new ATOM 0 HE2 PHE A 25 0.526 -10.973 -4.689 1.00 1.59 H new ATOM 0 HZ PHE A 25 1.555 -13.220 -4.492 1.00 1.69 H new ATOM 391 N GLU A 26 3.759 -9.653 -11.645 1.00 1.23 N ATOM 392 CA GLU A 26 4.103 -9.956 -13.074 1.00 1.49 C ATOM 393 C GLU A 26 3.701 -11.387 -13.458 1.00 1.70 C ATOM 394 O GLU A 26 4.372 -12.035 -14.242 1.00 2.19 O ATOM 395 CB GLU A 26 5.611 -9.790 -13.272 1.00 1.81 C ATOM 396 CG GLU A 26 5.888 -9.281 -14.688 1.00 2.34 C ATOM 397 CD GLU A 26 7.253 -9.790 -15.157 1.00 2.71 C ATOM 398 OE1 GLU A 26 7.369 -10.982 -15.391 1.00 3.23 O ATOM 399 OE2 GLU A 26 8.157 -8.980 -15.273 1.00 3.40 O ATOM 0 H GLU A 26 3.256 -8.777 -11.504 1.00 1.23 H new ATOM 0 HA GLU A 26 3.553 -9.264 -13.711 1.00 1.49 H new ATOM 0 HB2 GLU A 26 6.010 -9.090 -12.538 1.00 1.81 H new ATOM 0 HB3 GLU A 26 6.116 -10.742 -13.111 1.00 1.81 H new ATOM 0 HG2 GLU A 26 5.108 -9.623 -15.368 1.00 2.34 H new ATOM 0 HG3 GLU A 26 5.870 -8.191 -14.704 1.00 2.34 H new ATOM 406 N LYS A 27 2.617 -11.881 -12.920 1.00 1.52 N ATOM 407 CA LYS A 27 2.176 -13.266 -13.262 1.00 1.81 C ATOM 408 C LYS A 27 0.742 -13.476 -12.776 1.00 1.77 C ATOM 409 O LYS A 27 -0.175 -13.618 -13.565 1.00 1.87 O ATOM 410 CB LYS A 27 3.101 -14.283 -12.588 1.00 2.19 C ATOM 411 CG LYS A 27 2.761 -15.689 -13.085 1.00 2.13 C ATOM 412 CD LYS A 27 3.270 -15.866 -14.519 1.00 3.26 C ATOM 413 CE LYS A 27 4.630 -16.567 -14.501 1.00 3.90 C ATOM 414 NZ LYS A 27 4.441 -18.024 -14.747 1.00 4.25 N ATOM 0 H LYS A 27 2.018 -11.386 -12.259 1.00 1.52 H new ATOM 0 HA LYS A 27 2.218 -13.404 -14.342 1.00 1.81 H new ATOM 0 HB2 LYS A 27 4.142 -14.048 -12.812 1.00 2.19 H new ATOM 0 HB3 LYS A 27 2.988 -14.231 -11.505 1.00 2.19 H new ATOM 0 HG2 LYS A 27 3.215 -16.435 -12.433 1.00 2.13 H new ATOM 0 HG3 LYS A 27 1.683 -15.847 -13.049 1.00 2.13 H new ATOM 0 HD2 LYS A 27 2.556 -16.451 -15.099 1.00 3.26 H new ATOM 0 HD3 LYS A 27 3.357 -14.895 -15.007 1.00 3.26 H new ATOM 0 HE2 LYS A 27 5.281 -16.140 -15.264 1.00 3.90 H new ATOM 0 HE3 LYS A 27 5.119 -16.410 -13.540 1.00 3.90 H new ATOM 0 HZ1 LYS A 27 5.365 -18.501 -14.735 1.00 4.25 H new ATOM 0 HZ2 LYS A 27 3.834 -18.426 -14.004 1.00 4.25 H new ATOM 0 HZ3 LYS A 27 3.991 -18.164 -15.674 1.00 4.25 H new ATOM 428 N ASN A 28 0.543 -13.493 -11.484 1.00 1.78 N ATOM 429 CA ASN A 28 -0.829 -13.688 -10.936 1.00 1.96 C ATOM 430 C ASN A 28 -1.586 -12.354 -10.942 1.00 1.75 C ATOM 431 O ASN A 28 -2.802 -12.328 -10.887 1.00 2.05 O ATOM 432 CB ASN A 28 -0.735 -14.213 -9.503 1.00 2.18 C ATOM 433 CG ASN A 28 -2.023 -14.959 -9.148 1.00 2.54 C ATOM 434 OD1 ASN A 28 -2.838 -14.464 -8.394 1.00 2.91 O ATOM 435 ND2 ASN A 28 -2.241 -16.139 -9.661 1.00 3.26 N ATOM 0 H ASN A 28 1.276 -13.380 -10.783 1.00 1.78 H new ATOM 0 HA ASN A 28 -1.364 -14.408 -11.555 1.00 1.96 H new ATOM 0 HB2 ASN A 28 0.123 -14.878 -9.404 1.00 2.18 H new ATOM 0 HB3 ASN A 28 -0.579 -13.386 -8.811 1.00 2.18 H new ATOM 0 HD21 ASN A 28 -3.095 -16.646 -9.429 1.00 3.26 H new ATOM 0 HD22 ASN A 28 -1.557 -16.554 -10.294 1.00 3.26 H new ATOM 442 N VAL A 29 -0.881 -11.247 -11.000 1.00 1.48 N ATOM 443 CA VAL A 29 -1.567 -9.922 -11.001 1.00 1.44 C ATOM 444 C VAL A 29 -0.971 -9.025 -12.091 1.00 1.76 C ATOM 445 O VAL A 29 -0.907 -7.819 -11.946 1.00 2.41 O ATOM 446 CB VAL A 29 -1.383 -9.255 -9.634 1.00 1.09 C ATOM 447 CG1 VAL A 29 -2.241 -7.993 -9.559 1.00 1.34 C ATOM 448 CG2 VAL A 29 -1.816 -10.224 -8.530 1.00 1.34 C ATOM 0 H VAL A 29 0.137 -11.208 -11.046 1.00 1.48 H new ATOM 0 HA VAL A 29 -2.629 -10.067 -11.200 1.00 1.44 H new ATOM 0 HB VAL A 29 -0.334 -8.992 -9.501 1.00 1.09 H new ATOM 0 HG11 VAL A 29 -2.109 -7.520 -8.586 1.00 1.34 H new ATOM 0 HG12 VAL A 29 -1.938 -7.300 -10.343 1.00 1.34 H new ATOM 0 HG13 VAL A 29 -3.290 -8.257 -9.694 1.00 1.34 H new ATOM 0 HG21 VAL A 29 -1.685 -9.750 -7.557 1.00 1.34 H new ATOM 0 HG22 VAL A 29 -2.865 -10.487 -8.667 1.00 1.34 H new ATOM 0 HG23 VAL A 29 -1.207 -11.126 -8.578 1.00 1.34 H new ATOM 496 N ILE A 33 -5.258 -6.120 -13.719 1.00 2.02 N ATOM 497 CA ILE A 33 -6.356 -6.640 -12.846 1.00 1.46 C ATOM 498 C ILE A 33 -7.071 -5.464 -12.176 1.00 1.63 C ATOM 499 O ILE A 33 -6.526 -4.382 -12.058 1.00 2.49 O ATOM 500 CB ILE A 33 -5.778 -7.557 -11.756 1.00 2.57 C ATOM 501 CG1 ILE A 33 -4.648 -8.439 -12.316 1.00 2.98 C ATOM 502 CG2 ILE A 33 -6.883 -8.446 -11.201 1.00 3.49 C ATOM 503 CD1 ILE A 33 -5.165 -9.298 -13.476 1.00 2.88 C ATOM 0 HA ILE A 33 -7.057 -7.206 -13.460 1.00 1.46 H new ATOM 0 HB ILE A 33 -5.367 -6.931 -10.964 1.00 2.57 H new ATOM 0 HG12 ILE A 33 -3.825 -7.812 -12.658 1.00 2.98 H new ATOM 0 HG13 ILE A 33 -4.254 -9.080 -11.528 1.00 2.98 H new ATOM 0 HG21 ILE A 33 -6.473 -9.096 -10.428 1.00 3.49 H new ATOM 0 HG22 ILE A 33 -7.669 -7.824 -10.773 1.00 3.49 H new ATOM 0 HG23 ILE A 33 -7.298 -9.054 -12.004 1.00 3.49 H new ATOM 0 HD11 ILE A 33 -4.354 -9.916 -13.861 1.00 2.88 H new ATOM 0 HD12 ILE A 33 -5.973 -9.939 -13.122 1.00 2.88 H new ATOM 0 HD13 ILE A 33 -5.537 -8.651 -14.271 1.00 2.88 H new ATOM 515 N HIS A 34 -8.286 -5.671 -11.728 1.00 1.44 N ATOM 516 CA HIS A 34 -9.037 -4.570 -11.055 1.00 1.65 C ATOM 517 C HIS A 34 -8.349 -4.234 -9.730 1.00 1.43 C ATOM 518 O HIS A 34 -8.153 -3.081 -9.396 1.00 1.80 O ATOM 519 CB HIS A 34 -10.480 -5.012 -10.790 1.00 2.16 C ATOM 520 CG HIS A 34 -10.484 -6.322 -10.049 1.00 2.36 C ATOM 521 ND1 HIS A 34 -10.426 -6.387 -8.666 1.00 3.45 N ATOM 522 CD2 HIS A 34 -10.539 -7.622 -10.485 1.00 2.64 C ATOM 523 CE1 HIS A 34 -10.447 -7.688 -8.321 1.00 3.73 C ATOM 524 NE2 HIS A 34 -10.515 -8.483 -9.392 1.00 3.24 N ATOM 0 H HIS A 34 -8.788 -6.556 -11.800 1.00 1.44 H new ATOM 0 HA HIS A 34 -9.049 -3.689 -11.697 1.00 1.65 H new ATOM 0 HB2 HIS A 34 -11.001 -4.253 -10.207 1.00 2.16 H new ATOM 0 HB3 HIS A 34 -11.017 -5.115 -11.733 1.00 2.16 H new ATOM 0 HD2 HIS A 34 -10.593 -7.930 -11.519 1.00 2.64 H new ATOM 0 HE1 HIS A 34 -10.413 -8.045 -7.302 1.00 3.73 H new ATOM 0 HE2 HIS A 34 -10.543 -9.503 -9.406 1.00 3.24 H new ATOM 532 N LYS A 35 -7.968 -5.238 -8.980 1.00 1.23 N ATOM 533 CA LYS A 35 -7.274 -4.994 -7.681 1.00 1.16 C ATOM 534 C LYS A 35 -5.798 -4.654 -7.940 1.00 0.93 C ATOM 535 O LYS A 35 -5.132 -4.080 -7.104 1.00 0.87 O ATOM 536 CB LYS A 35 -7.364 -6.250 -6.809 1.00 1.31 C ATOM 537 CG LYS A 35 -6.811 -7.453 -7.578 1.00 2.51 C ATOM 538 CD LYS A 35 -6.517 -8.593 -6.601 1.00 3.24 C ATOM 539 CE LYS A 35 -7.779 -9.438 -6.410 1.00 3.41 C ATOM 540 NZ LYS A 35 -7.395 -10.862 -6.196 1.00 4.66 N ATOM 0 H LYS A 35 -8.109 -6.221 -9.214 1.00 1.23 H new ATOM 0 HA LYS A 35 -7.752 -4.160 -7.167 1.00 1.16 H new ATOM 0 HB2 LYS A 35 -6.801 -6.105 -5.887 1.00 1.31 H new ATOM 0 HB3 LYS A 35 -8.400 -6.433 -6.524 1.00 1.31 H new ATOM 0 HG2 LYS A 35 -7.530 -7.780 -8.329 1.00 2.51 H new ATOM 0 HG3 LYS A 35 -5.902 -7.172 -8.109 1.00 2.51 H new ATOM 0 HD2 LYS A 35 -5.705 -9.213 -6.982 1.00 3.24 H new ATOM 0 HD3 LYS A 35 -6.188 -8.190 -5.643 1.00 3.24 H new ATOM 0 HE2 LYS A 35 -8.349 -9.072 -5.556 1.00 3.41 H new ATOM 0 HE3 LYS A 35 -8.424 -9.351 -7.285 1.00 3.41 H new ATOM 0 HZ1 LYS A 35 -8.252 -11.437 -6.066 1.00 4.66 H new ATOM 0 HZ2 LYS A 35 -6.868 -11.208 -7.023 1.00 4.66 H new ATOM 0 HZ3 LYS A 35 -6.796 -10.937 -5.349 1.00 4.66 H new ATOM 554 N TYR A 36 -5.289 -5.004 -9.099 1.00 0.98 N ATOM 555 CA TYR A 36 -3.864 -4.710 -9.440 1.00 0.84 C ATOM 556 C TYR A 36 -3.612 -3.195 -9.336 1.00 0.75 C ATOM 557 O TYR A 36 -2.650 -2.762 -8.730 1.00 0.77 O ATOM 558 CB TYR A 36 -3.609 -5.225 -10.870 1.00 0.93 C ATOM 559 CG TYR A 36 -2.289 -4.748 -11.421 1.00 0.92 C ATOM 560 CD1 TYR A 36 -1.129 -4.823 -10.646 1.00 2.15 C ATOM 561 CD2 TYR A 36 -2.232 -4.243 -12.723 1.00 1.94 C ATOM 562 CE1 TYR A 36 0.091 -4.392 -11.174 1.00 2.13 C ATOM 563 CE2 TYR A 36 -1.016 -3.811 -13.252 1.00 2.13 C ATOM 564 CZ TYR A 36 0.149 -3.885 -12.479 1.00 1.23 C ATOM 565 OH TYR A 36 1.353 -3.459 -13.001 1.00 1.46 O ATOM 0 H TYR A 36 -5.810 -5.487 -9.831 1.00 0.98 H new ATOM 0 HA TYR A 36 -3.182 -5.205 -8.749 1.00 0.84 H new ATOM 0 HB2 TYR A 36 -3.628 -6.315 -10.871 1.00 0.93 H new ATOM 0 HB3 TYR A 36 -4.415 -4.892 -11.523 1.00 0.93 H new ATOM 0 HD1 TYR A 36 -1.175 -5.214 -9.640 1.00 2.15 H new ATOM 0 HD2 TYR A 36 -3.130 -4.187 -13.320 1.00 1.94 H new ATOM 0 HE1 TYR A 36 0.989 -4.450 -10.576 1.00 2.13 H new ATOM 0 HE2 TYR A 36 -0.973 -3.420 -14.258 1.00 2.13 H new ATOM 0 HH TYR A 36 1.217 -3.138 -13.917 1.00 1.46 H new ATOM 575 N ASN A 37 -4.473 -2.395 -9.913 1.00 0.73 N ATOM 576 CA ASN A 37 -4.290 -0.912 -9.837 1.00 0.71 C ATOM 577 C ASN A 37 -4.355 -0.464 -8.371 1.00 0.64 C ATOM 578 O ASN A 37 -3.808 0.554 -7.999 1.00 0.75 O ATOM 579 CB ASN A 37 -5.401 -0.220 -10.631 1.00 0.83 C ATOM 580 CG ASN A 37 -4.925 1.165 -11.076 1.00 1.73 C ATOM 581 OD1 ASN A 37 -4.498 1.342 -12.200 1.00 2.63 O ATOM 582 ND2 ASN A 37 -4.982 2.162 -10.236 1.00 3.23 N ATOM 0 H ASN A 37 -5.294 -2.704 -10.433 1.00 0.73 H new ATOM 0 HA ASN A 37 -3.321 -0.643 -10.257 1.00 0.71 H new ATOM 0 HB2 ASN A 37 -5.669 -0.820 -11.500 1.00 0.83 H new ATOM 0 HB3 ASN A 37 -6.298 -0.128 -10.018 1.00 0.83 H new ATOM 0 HD21 ASN A 37 -4.668 3.089 -10.523 1.00 3.23 H new ATOM 0 HD22 ASN A 37 -5.340 2.014 -9.293 1.00 3.23 H new ATOM 589 N ALA A 38 -5.025 -1.222 -7.538 1.00 0.56 N ATOM 590 CA ALA A 38 -5.143 -0.863 -6.090 1.00 0.56 C ATOM 591 C ALA A 38 -3.755 -0.658 -5.469 1.00 0.47 C ATOM 592 O ALA A 38 -3.548 0.234 -4.667 1.00 0.47 O ATOM 593 CB ALA A 38 -5.848 -2.008 -5.357 1.00 0.66 C ATOM 0 H ALA A 38 -5.501 -2.084 -7.803 1.00 0.56 H new ATOM 0 HA ALA A 38 -5.710 0.063 -5.999 1.00 0.56 H new ATOM 0 HB1 ALA A 38 -5.941 -1.760 -4.300 1.00 0.66 H new ATOM 0 HB2 ALA A 38 -6.840 -2.157 -5.784 1.00 0.66 H new ATOM 0 HB3 ALA A 38 -5.265 -2.923 -5.465 1.00 0.66 H new ATOM 599 N TYR A 39 -2.812 -1.488 -5.826 1.00 0.49 N ATOM 600 CA TYR A 39 -1.429 -1.370 -5.250 1.00 0.50 C ATOM 601 C TYR A 39 -0.597 -0.400 -6.091 1.00 0.49 C ATOM 602 O TYR A 39 0.414 0.106 -5.643 1.00 0.56 O ATOM 603 CB TYR A 39 -0.728 -2.745 -5.236 1.00 0.60 C ATOM 604 CG TYR A 39 -1.749 -3.852 -5.104 1.00 0.65 C ATOM 605 CD1 TYR A 39 -2.336 -4.115 -3.866 1.00 2.13 C ATOM 606 CD2 TYR A 39 -2.124 -4.587 -6.232 1.00 1.99 C ATOM 607 CE1 TYR A 39 -3.300 -5.120 -3.753 1.00 2.24 C ATOM 608 CE2 TYR A 39 -3.090 -5.589 -6.122 1.00 1.94 C ATOM 609 CZ TYR A 39 -3.680 -5.858 -4.880 1.00 0.83 C ATOM 610 OH TYR A 39 -4.634 -6.849 -4.770 1.00 0.96 O ATOM 0 H TYR A 39 -2.935 -2.248 -6.495 1.00 0.49 H new ATOM 0 HA TYR A 39 -1.515 -0.999 -4.229 1.00 0.50 H new ATOM 0 HB2 TYR A 39 -0.154 -2.878 -6.153 1.00 0.60 H new ATOM 0 HB3 TYR A 39 -0.021 -2.792 -4.408 1.00 0.60 H new ATOM 0 HD1 TYR A 39 -2.046 -3.543 -2.997 1.00 2.13 H new ATOM 0 HD2 TYR A 39 -1.667 -4.380 -7.188 1.00 1.99 H new ATOM 0 HE1 TYR A 39 -3.753 -5.328 -2.795 1.00 2.24 H new ATOM 0 HE2 TYR A 39 -3.382 -6.156 -6.993 1.00 1.94 H new ATOM 0 HH TYR A 39 -5.261 -6.621 -4.052 1.00 0.96 H new ATOM 620 N ARG A 40 -1.006 -0.144 -7.305 1.00 0.51 N ATOM 621 CA ARG A 40 -0.240 0.787 -8.177 1.00 0.59 C ATOM 622 C ARG A 40 -0.359 2.215 -7.629 1.00 0.54 C ATOM 623 O ARG A 40 0.626 2.845 -7.291 1.00 0.60 O ATOM 624 CB ARG A 40 -0.821 0.716 -9.589 1.00 0.69 C ATOM 625 CG ARG A 40 -0.008 1.609 -10.531 1.00 1.02 C ATOM 626 CD ARG A 40 1.354 0.965 -10.811 1.00 1.03 C ATOM 627 NE ARG A 40 1.349 0.367 -12.182 1.00 2.53 N ATOM 628 CZ ARG A 40 2.468 0.010 -12.781 1.00 3.13 C ATOM 629 NH1 ARG A 40 3.637 0.158 -12.199 1.00 3.09 N ATOM 630 NH2 ARG A 40 2.414 -0.502 -13.979 1.00 4.60 N ATOM 0 H ARG A 40 -1.843 -0.543 -7.730 1.00 0.51 H new ATOM 0 HA ARG A 40 0.813 0.507 -8.198 1.00 0.59 H new ATOM 0 HB2 ARG A 40 -0.806 -0.314 -9.947 1.00 0.69 H new ATOM 0 HB3 ARG A 40 -1.863 1.035 -9.580 1.00 0.69 H new ATOM 0 HG2 ARG A 40 -0.550 1.756 -11.465 1.00 1.02 H new ATOM 0 HG3 ARG A 40 0.130 2.594 -10.084 1.00 1.02 H new ATOM 0 HD2 ARG A 40 2.145 1.711 -10.731 1.00 1.03 H new ATOM 0 HD3 ARG A 40 1.565 0.196 -10.068 1.00 1.03 H new ATOM 0 HE ARG A 40 0.460 0.232 -12.664 1.00 2.53 H new ATOM 0 HH11 ARG A 40 3.693 0.557 -11.262 1.00 3.09 H new ATOM 0 HH12 ARG A 40 4.488 -0.126 -12.684 1.00 3.09 H new ATOM 0 HH21 ARG A 40 1.513 -0.622 -14.442 1.00 4.60 H new ATOM 0 HH22 ARG A 40 3.273 -0.782 -14.453 1.00 4.60 H new ATOM 644 N LYS A 41 -1.561 2.726 -7.543 1.00 0.62 N ATOM 645 CA LYS A 41 -1.761 4.112 -7.028 1.00 0.66 C ATOM 646 C LYS A 41 -1.547 4.151 -5.511 1.00 0.55 C ATOM 647 O LYS A 41 -1.071 5.134 -4.975 1.00 0.50 O ATOM 648 CB LYS A 41 -3.187 4.570 -7.351 1.00 0.86 C ATOM 649 CG LYS A 41 -3.187 6.067 -7.666 1.00 1.58 C ATOM 650 CD LYS A 41 -2.995 6.275 -9.170 1.00 2.55 C ATOM 651 CE LYS A 41 -3.363 7.712 -9.539 1.00 3.33 C ATOM 652 NZ LYS A 41 -3.609 7.801 -11.007 1.00 4.14 N ATOM 0 H LYS A 41 -2.417 2.239 -7.809 1.00 0.62 H new ATOM 0 HA LYS A 41 -1.040 4.776 -7.504 1.00 0.66 H new ATOM 0 HB2 LYS A 41 -3.576 4.009 -8.201 1.00 0.86 H new ATOM 0 HB3 LYS A 41 -3.845 4.366 -6.507 1.00 0.86 H new ATOM 0 HG2 LYS A 41 -4.126 6.517 -7.343 1.00 1.58 H new ATOM 0 HG3 LYS A 41 -2.389 6.565 -7.115 1.00 1.58 H new ATOM 0 HD2 LYS A 41 -1.961 6.071 -9.447 1.00 2.55 H new ATOM 0 HD3 LYS A 41 -3.618 5.575 -9.727 1.00 2.55 H new ATOM 0 HE2 LYS A 41 -4.252 8.023 -8.991 1.00 3.33 H new ATOM 0 HE3 LYS A 41 -2.559 8.390 -9.253 1.00 3.33 H new ATOM 0 HZ1 LYS A 41 -3.859 8.779 -11.258 1.00 4.14 H new ATOM 0 HZ2 LYS A 41 -2.749 7.521 -11.521 1.00 4.14 H new ATOM 0 HZ3 LYS A 41 -4.390 7.166 -11.267 1.00 4.14 H new ATOM 666 N ALA A 42 -1.902 3.098 -4.811 1.00 0.58 N ATOM 667 CA ALA A 42 -1.724 3.091 -3.326 1.00 0.58 C ATOM 668 C ALA A 42 -0.243 3.239 -2.979 1.00 0.48 C ATOM 669 O ALA A 42 0.137 4.128 -2.253 1.00 0.72 O ATOM 670 CB ALA A 42 -2.249 1.780 -2.738 1.00 0.67 C ATOM 0 H ALA A 42 -2.305 2.247 -5.204 1.00 0.58 H new ATOM 0 HA ALA A 42 -2.284 3.926 -2.905 1.00 0.58 H new ATOM 0 HB1 ALA A 42 -2.114 1.787 -1.656 1.00 0.67 H new ATOM 0 HB2 ALA A 42 -3.309 1.675 -2.971 1.00 0.67 H new ATOM 0 HB3 ALA A 42 -1.699 0.943 -3.167 1.00 0.67 H new ATOM 676 N ALA A 43 0.589 2.367 -3.486 1.00 0.46 N ATOM 677 CA ALA A 43 2.050 2.447 -3.183 1.00 0.52 C ATOM 678 C ALA A 43 2.619 3.779 -3.684 1.00 0.49 C ATOM 679 O ALA A 43 3.611 4.264 -3.175 1.00 0.52 O ATOM 680 CB ALA A 43 2.772 1.288 -3.875 1.00 0.71 C ATOM 0 H ALA A 43 0.318 1.599 -4.100 1.00 0.46 H new ATOM 0 HA ALA A 43 2.198 2.383 -2.105 1.00 0.52 H new ATOM 0 HB1 ALA A 43 3.839 1.342 -3.657 1.00 0.71 H new ATOM 0 HB2 ALA A 43 2.374 0.341 -3.509 1.00 0.71 H new ATOM 0 HB3 ALA A 43 2.618 1.355 -4.952 1.00 0.71 H new ATOM 686 N SER A 44 2.007 4.367 -4.681 1.00 0.51 N ATOM 687 CA SER A 44 2.520 5.662 -5.220 1.00 0.55 C ATOM 688 C SER A 44 2.347 6.772 -4.176 1.00 0.44 C ATOM 689 O SER A 44 3.129 7.702 -4.116 1.00 0.45 O ATOM 690 CB SER A 44 1.741 6.029 -6.484 1.00 0.70 C ATOM 691 OG SER A 44 2.581 6.783 -7.350 1.00 1.57 O ATOM 0 H SER A 44 1.174 4.005 -5.145 1.00 0.51 H new ATOM 0 HA SER A 44 3.579 5.556 -5.456 1.00 0.55 H new ATOM 0 HB2 SER A 44 1.396 5.126 -6.988 1.00 0.70 H new ATOM 0 HB3 SER A 44 0.854 6.607 -6.224 1.00 0.70 H new ATOM 0 HG SER A 44 2.086 7.019 -8.162 1.00 1.57 H new ATOM 697 N VAL A 45 1.323 6.687 -3.362 1.00 0.41 N ATOM 698 CA VAL A 45 1.089 7.745 -2.331 1.00 0.39 C ATOM 699 C VAL A 45 1.807 7.378 -1.018 1.00 0.36 C ATOM 700 O VAL A 45 2.210 8.253 -0.274 1.00 0.60 O ATOM 701 CB VAL A 45 -0.427 7.898 -2.096 1.00 0.47 C ATOM 702 CG1 VAL A 45 -1.037 6.543 -1.750 1.00 0.50 C ATOM 703 CG2 VAL A 45 -0.701 8.880 -0.946 1.00 0.50 C ATOM 0 H VAL A 45 0.639 5.930 -3.367 1.00 0.41 H new ATOM 0 HA VAL A 45 1.493 8.694 -2.684 1.00 0.39 H new ATOM 0 HB VAL A 45 -0.877 8.285 -3.010 1.00 0.47 H new ATOM 0 HG11 VAL A 45 -2.108 6.658 -1.585 1.00 0.50 H new ATOM 0 HG12 VAL A 45 -0.869 5.848 -2.572 1.00 0.50 H new ATOM 0 HG13 VAL A 45 -0.570 6.154 -0.845 1.00 0.50 H new ATOM 0 HG21 VAL A 45 -1.777 8.974 -0.796 1.00 0.50 H new ATOM 0 HG22 VAL A 45 -0.238 8.508 -0.032 1.00 0.50 H new ATOM 0 HG23 VAL A 45 -0.283 9.856 -1.193 1.00 0.50 H new ATOM 713 N ILE A 46 1.965 6.109 -0.723 1.00 0.37 N ATOM 714 CA ILE A 46 2.658 5.727 0.558 1.00 0.50 C ATOM 715 C ILE A 46 4.166 5.541 0.313 1.00 0.51 C ATOM 716 O ILE A 46 4.916 5.305 1.243 1.00 1.09 O ATOM 717 CB ILE A 46 2.077 4.431 1.214 1.00 0.96 C ATOM 718 CG1 ILE A 46 0.950 3.807 0.344 1.00 1.17 C ATOM 719 CG2 ILE A 46 1.539 4.794 2.613 1.00 2.77 C ATOM 720 CD1 ILE A 46 0.207 2.661 1.054 1.00 1.59 C ATOM 0 H ILE A 46 1.651 5.329 -1.301 1.00 0.37 H new ATOM 0 HA ILE A 46 2.483 6.547 1.254 1.00 0.50 H new ATOM 0 HB ILE A 46 2.868 3.685 1.295 1.00 0.96 H new ATOM 0 HG12 ILE A 46 0.235 4.584 0.074 1.00 1.17 H new ATOM 0 HG13 ILE A 46 1.381 3.433 -0.585 1.00 1.17 H new ATOM 0 HG21 ILE A 46 1.129 3.903 3.088 1.00 2.77 H new ATOM 0 HG22 ILE A 46 2.351 5.190 3.224 1.00 2.77 H new ATOM 0 HG23 ILE A 46 0.757 5.547 2.518 1.00 2.77 H new ATOM 0 HD11 ILE A 46 -0.567 2.267 0.396 1.00 1.59 H new ATOM 0 HD12 ILE A 46 0.913 1.867 1.300 1.00 1.59 H new ATOM 0 HD13 ILE A 46 -0.251 3.036 1.969 1.00 1.59 H new ATOM 732 N ALA A 47 4.622 5.644 -0.916 1.00 0.52 N ATOM 733 CA ALA A 47 6.081 5.473 -1.188 1.00 0.57 C ATOM 734 C ALA A 47 6.787 6.812 -0.979 1.00 0.56 C ATOM 735 O ALA A 47 7.789 6.888 -0.293 1.00 0.72 O ATOM 736 CB ALA A 47 6.281 4.977 -2.616 1.00 0.75 C ATOM 0 H ALA A 47 4.047 5.838 -1.736 1.00 0.52 H new ATOM 0 HA ALA A 47 6.505 4.737 -0.505 1.00 0.57 H new ATOM 0 HB1 ALA A 47 7.346 4.853 -2.812 1.00 0.75 H new ATOM 0 HB2 ALA A 47 5.775 4.020 -2.743 1.00 0.75 H new ATOM 0 HB3 ALA A 47 5.865 5.703 -3.315 1.00 0.75 H new ATOM 742 N LYS A 48 6.244 7.881 -1.517 1.00 0.60 N ATOM 743 CA LYS A 48 6.860 9.225 -1.286 1.00 0.83 C ATOM 744 C LYS A 48 6.658 9.554 0.201 1.00 0.87 C ATOM 745 O LYS A 48 7.485 10.173 0.841 1.00 1.06 O ATOM 746 CB LYS A 48 6.160 10.274 -2.163 1.00 1.00 C ATOM 747 CG LYS A 48 7.207 11.101 -2.914 1.00 1.93 C ATOM 748 CD LYS A 48 6.665 11.483 -4.293 1.00 2.19 C ATOM 749 CE LYS A 48 6.961 10.360 -5.289 1.00 3.27 C ATOM 750 NZ LYS A 48 8.326 10.547 -5.858 1.00 4.54 N ATOM 0 H LYS A 48 5.408 7.880 -2.101 1.00 0.60 H new ATOM 0 HA LYS A 48 7.919 9.226 -1.543 1.00 0.83 H new ATOM 0 HB2 LYS A 48 5.494 9.783 -2.872 1.00 1.00 H new ATOM 0 HB3 LYS A 48 5.543 10.926 -1.545 1.00 1.00 H new ATOM 0 HG2 LYS A 48 7.452 11.999 -2.347 1.00 1.93 H new ATOM 0 HG3 LYS A 48 8.129 10.530 -3.020 1.00 1.93 H new ATOM 0 HD2 LYS A 48 5.591 11.659 -4.237 1.00 2.19 H new ATOM 0 HD3 LYS A 48 7.123 12.413 -4.631 1.00 2.19 H new ATOM 0 HE2 LYS A 48 6.892 9.392 -4.793 1.00 3.27 H new ATOM 0 HE3 LYS A 48 6.219 10.363 -6.088 1.00 3.27 H new ATOM 0 HZ1 LYS A 48 8.527 9.784 -6.535 1.00 4.54 H new ATOM 0 HZ2 LYS A 48 8.376 11.464 -6.345 1.00 4.54 H new ATOM 0 HZ3 LYS A 48 9.028 10.524 -5.091 1.00 4.54 H new ATOM 764 N TYR A 49 5.567 9.075 0.752 1.00 0.78 N ATOM 765 CA TYR A 49 5.247 9.250 2.204 1.00 0.86 C ATOM 766 C TYR A 49 6.484 8.820 3.031 1.00 0.88 C ATOM 767 O TYR A 49 7.378 8.214 2.474 1.00 1.07 O ATOM 768 CB TYR A 49 4.055 8.304 2.468 1.00 1.14 C ATOM 769 CG TYR A 49 3.095 8.812 3.520 1.00 0.90 C ATOM 770 CD1 TYR A 49 2.892 10.181 3.726 1.00 1.98 C ATOM 771 CD2 TYR A 49 2.408 7.880 4.311 1.00 1.52 C ATOM 772 CE1 TYR A 49 2.018 10.610 4.716 1.00 2.24 C ATOM 773 CE2 TYR A 49 1.529 8.318 5.305 1.00 1.45 C ATOM 774 CZ TYR A 49 1.337 9.684 5.510 1.00 1.30 C ATOM 775 OH TYR A 49 0.471 10.120 6.491 1.00 1.73 O ATOM 0 H TYR A 49 4.861 8.551 0.234 1.00 0.78 H new ATOM 0 HA TYR A 49 5.002 10.277 2.474 1.00 0.86 H new ATOM 0 HB2 TYR A 49 3.511 8.151 1.536 1.00 1.14 H new ATOM 0 HB3 TYR A 49 4.437 7.331 2.777 1.00 1.14 H new ATOM 0 HD1 TYR A 49 3.414 10.903 3.116 1.00 1.98 H new ATOM 0 HD2 TYR A 49 2.558 6.822 4.152 1.00 1.52 H new ATOM 0 HE1 TYR A 49 1.864 11.667 4.873 1.00 2.24 H new ATOM 0 HE2 TYR A 49 0.999 7.600 5.913 1.00 1.45 H new ATOM 0 HH TYR A 49 0.774 10.987 6.833 1.00 1.73 H new ATOM 785 N PRO A 50 6.536 9.119 4.328 1.00 0.88 N ATOM 786 CA PRO A 50 7.697 8.723 5.142 1.00 0.99 C ATOM 787 C PRO A 50 7.896 7.204 5.089 1.00 1.29 C ATOM 788 O PRO A 50 8.949 6.721 5.446 1.00 1.57 O ATOM 789 CB PRO A 50 7.380 9.207 6.562 1.00 1.08 C ATOM 790 CG PRO A 50 6.121 10.095 6.466 1.00 1.09 C ATOM 791 CD PRO A 50 5.500 9.851 5.085 1.00 0.99 C ATOM 0 HA PRO A 50 8.627 9.160 4.778 1.00 0.99 H new ATOM 0 HB2 PRO A 50 7.206 8.362 7.228 1.00 1.08 H new ATOM 0 HB3 PRO A 50 8.218 9.769 6.974 1.00 1.08 H new ATOM 0 HG2 PRO A 50 5.413 9.846 7.256 1.00 1.09 H new ATOM 0 HG3 PRO A 50 6.381 11.146 6.591 1.00 1.09 H new ATOM 0 HD2 PRO A 50 4.581 9.269 5.162 1.00 0.99 H new ATOM 0 HD3 PRO A 50 5.242 10.790 4.596 1.00 0.99 H new ATOM 799 N HIS A 51 6.904 6.446 4.633 1.00 1.36 N ATOM 800 CA HIS A 51 7.065 4.953 4.532 1.00 1.78 C ATOM 801 C HIS A 51 7.012 4.319 5.920 1.00 1.80 C ATOM 802 O HIS A 51 7.851 3.517 6.283 1.00 3.37 O ATOM 803 CB HIS A 51 8.394 4.590 3.834 1.00 2.21 C ATOM 804 CG HIS A 51 8.473 3.105 3.606 1.00 2.29 C ATOM 805 ND1 HIS A 51 7.430 2.384 3.053 1.00 3.43 N ATOM 806 CD2 HIS A 51 9.472 2.196 3.849 1.00 3.62 C ATOM 807 CE1 HIS A 51 7.823 1.098 2.979 1.00 4.82 C ATOM 808 NE2 HIS A 51 9.059 0.929 3.451 1.00 4.81 N ATOM 0 H HIS A 51 5.997 6.802 4.330 1.00 1.36 H new ATOM 0 HA HIS A 51 6.243 4.562 3.932 1.00 1.78 H new ATOM 0 HB2 HIS A 51 8.469 5.116 2.882 1.00 2.21 H new ATOM 0 HB3 HIS A 51 9.235 4.917 4.445 1.00 2.21 H new ATOM 0 HD2 HIS A 51 10.433 2.429 4.283 1.00 3.62 H new ATOM 0 HE1 HIS A 51 7.211 0.300 2.585 1.00 4.82 H new ATOM 0 HE2 HIS A 51 9.587 0.058 3.508 1.00 4.81 H new ATOM 816 N LYS A 52 6.000 4.650 6.679 1.00 1.32 N ATOM 817 CA LYS A 52 5.839 4.056 8.035 1.00 1.30 C ATOM 818 C LYS A 52 4.578 4.629 8.678 1.00 1.29 C ATOM 819 O LYS A 52 4.167 5.733 8.374 1.00 2.42 O ATOM 820 CB LYS A 52 7.051 4.394 8.914 1.00 1.53 C ATOM 821 CG LYS A 52 6.989 3.580 10.213 1.00 1.75 C ATOM 822 CD LYS A 52 6.426 4.450 11.341 1.00 2.69 C ATOM 823 CE LYS A 52 7.049 4.026 12.672 1.00 3.32 C ATOM 824 NZ LYS A 52 6.257 4.602 13.796 1.00 4.69 N ATOM 0 H LYS A 52 5.272 5.313 6.413 1.00 1.32 H new ATOM 0 HA LYS A 52 5.761 2.973 7.944 1.00 1.30 H new ATOM 0 HB2 LYS A 52 7.974 4.173 8.378 1.00 1.53 H new ATOM 0 HB3 LYS A 52 7.062 5.460 9.141 1.00 1.53 H new ATOM 0 HG2 LYS A 52 6.362 2.700 10.072 1.00 1.75 H new ATOM 0 HG3 LYS A 52 7.984 3.223 10.478 1.00 1.75 H new ATOM 0 HD2 LYS A 52 6.640 5.501 11.146 1.00 2.69 H new ATOM 0 HD3 LYS A 52 5.342 4.349 11.386 1.00 2.69 H new ATOM 0 HE2 LYS A 52 7.069 2.939 12.747 1.00 3.32 H new ATOM 0 HE3 LYS A 52 8.082 4.368 12.728 1.00 3.32 H new ATOM 0 HZ1 LYS A 52 6.680 4.314 14.702 1.00 4.69 H new ATOM 0 HZ2 LYS A 52 6.260 5.640 13.727 1.00 4.69 H new ATOM 0 HZ3 LYS A 52 5.278 4.254 13.745 1.00 4.69 H new ATOM 838 N ILE A 53 3.964 3.889 9.564 1.00 1.08 N ATOM 839 CA ILE A 53 2.725 4.395 10.231 1.00 1.24 C ATOM 840 C ILE A 53 2.556 3.722 11.595 1.00 1.37 C ATOM 841 O ILE A 53 2.730 2.526 11.736 1.00 1.58 O ATOM 842 CB ILE A 53 1.502 4.097 9.355 1.00 1.44 C ATOM 843 CG1 ILE A 53 1.506 2.623 8.938 1.00 2.09 C ATOM 844 CG2 ILE A 53 1.544 4.976 8.103 1.00 1.67 C ATOM 845 CD1 ILE A 53 0.114 2.234 8.434 1.00 2.65 C ATOM 0 H ILE A 53 4.265 2.959 9.855 1.00 1.08 H new ATOM 0 HA ILE A 53 2.813 5.472 10.371 1.00 1.24 H new ATOM 0 HB ILE A 53 0.596 4.309 9.923 1.00 1.44 H new ATOM 0 HG12 ILE A 53 2.247 2.457 8.157 1.00 2.09 H new ATOM 0 HG13 ILE A 53 1.787 1.995 9.783 1.00 2.09 H new ATOM 0 HG21 ILE A 53 0.675 4.764 7.480 1.00 1.67 H new ATOM 0 HG22 ILE A 53 1.534 6.026 8.395 1.00 1.67 H new ATOM 0 HG23 ILE A 53 2.453 4.765 7.540 1.00 1.67 H new ATOM 0 HD11 ILE A 53 0.115 1.185 8.137 1.00 2.65 H new ATOM 0 HD12 ILE A 53 -0.616 2.385 9.229 1.00 2.65 H new ATOM 0 HD13 ILE A 53 -0.149 2.854 7.577 1.00 2.65 H new ATOM 857 N LYS A 54 2.213 4.489 12.599 1.00 1.51 N ATOM 858 CA LYS A 54 2.021 3.912 13.961 1.00 1.76 C ATOM 859 C LYS A 54 0.562 3.482 14.133 1.00 1.76 C ATOM 860 O LYS A 54 0.260 2.578 14.890 1.00 2.23 O ATOM 861 CB LYS A 54 2.375 4.962 15.019 1.00 2.19 C ATOM 862 CG LYS A 54 1.572 6.241 14.769 1.00 3.26 C ATOM 863 CD LYS A 54 1.612 7.122 16.019 1.00 3.87 C ATOM 864 CE LYS A 54 1.471 8.591 15.615 1.00 5.37 C ATOM 865 NZ LYS A 54 1.918 9.462 16.740 1.00 5.87 N ATOM 0 H LYS A 54 2.057 5.495 12.532 1.00 1.51 H new ATOM 0 HA LYS A 54 2.671 3.045 14.082 1.00 1.76 H new ATOM 0 HB2 LYS A 54 2.159 4.575 16.015 1.00 2.19 H new ATOM 0 HB3 LYS A 54 3.443 5.180 14.986 1.00 2.19 H new ATOM 0 HG2 LYS A 54 1.985 6.781 13.917 1.00 3.26 H new ATOM 0 HG3 LYS A 54 0.541 5.992 14.519 1.00 3.26 H new ATOM 0 HD2 LYS A 54 0.808 6.842 16.699 1.00 3.87 H new ATOM 0 HD3 LYS A 54 2.549 6.970 16.554 1.00 3.87 H new ATOM 0 HE2 LYS A 54 2.068 8.793 14.725 1.00 5.37 H new ATOM 0 HE3 LYS A 54 0.434 8.811 15.360 1.00 5.37 H new ATOM 0 HZ1 LYS A 54 1.822 10.460 16.465 1.00 5.87 H new ATOM 0 HZ2 LYS A 54 1.331 9.276 17.578 1.00 5.87 H new ATOM 0 HZ3 LYS A 54 2.913 9.258 16.962 1.00 5.87 H new ATOM 879 N SER A 55 -0.344 4.123 13.436 1.00 1.62 N ATOM 880 CA SER A 55 -1.787 3.756 13.555 1.00 1.75 C ATOM 881 C SER A 55 -2.352 3.450 12.165 1.00 1.52 C ATOM 882 O SER A 55 -1.667 3.572 11.166 1.00 2.30 O ATOM 883 CB SER A 55 -2.558 4.923 14.172 1.00 2.17 C ATOM 884 OG SER A 55 -3.845 4.474 14.577 1.00 2.95 O ATOM 0 H SER A 55 -0.145 4.886 12.789 1.00 1.62 H new ATOM 0 HA SER A 55 -1.888 2.876 14.190 1.00 1.75 H new ATOM 0 HB2 SER A 55 -2.013 5.322 15.028 1.00 2.17 H new ATOM 0 HB3 SER A 55 -2.654 5.733 13.449 1.00 2.17 H new ATOM 0 HG SER A 55 -4.341 5.220 14.975 1.00 2.95 H new ATOM 890 N GLY A 56 -3.597 3.053 12.096 1.00 1.42 N ATOM 891 CA GLY A 56 -4.219 2.734 10.776 1.00 1.34 C ATOM 892 C GLY A 56 -4.787 4.009 10.140 1.00 1.12 C ATOM 893 O GLY A 56 -4.966 4.082 8.939 1.00 1.22 O ATOM 0 H GLY A 56 -4.212 2.936 12.901 1.00 1.42 H new ATOM 0 HA2 GLY A 56 -3.477 2.287 10.114 1.00 1.34 H new ATOM 0 HA3 GLY A 56 -5.013 1.999 10.907 1.00 1.34 H new ATOM 897 N ALA A 57 -5.074 5.012 10.935 1.00 1.11 N ATOM 898 CA ALA A 57 -5.634 6.283 10.381 1.00 1.18 C ATOM 899 C ALA A 57 -4.673 6.888 9.347 1.00 1.02 C ATOM 900 O ALA A 57 -5.066 7.702 8.533 1.00 1.13 O ATOM 901 CB ALA A 57 -5.843 7.281 11.521 1.00 1.46 C ATOM 0 H ALA A 57 -4.944 5.004 11.947 1.00 1.11 H new ATOM 0 HA ALA A 57 -6.585 6.067 9.894 1.00 1.18 H new ATOM 0 HB1 ALA A 57 -6.251 8.209 11.122 1.00 1.46 H new ATOM 0 HB2 ALA A 57 -6.538 6.862 12.248 1.00 1.46 H new ATOM 0 HB3 ALA A 57 -4.888 7.484 12.007 1.00 1.46 H new ATOM 907 N GLU A 58 -3.416 6.504 9.374 1.00 0.94 N ATOM 908 CA GLU A 58 -2.432 7.063 8.395 1.00 1.01 C ATOM 909 C GLU A 58 -2.905 6.797 6.962 1.00 0.76 C ATOM 910 O GLU A 58 -3.164 7.713 6.209 1.00 0.74 O ATOM 911 CB GLU A 58 -1.070 6.401 8.613 1.00 1.28 C ATOM 912 CG GLU A 58 -0.452 6.920 9.911 1.00 1.96 C ATOM 913 CD GLU A 58 0.133 8.313 9.677 1.00 2.03 C ATOM 914 OE1 GLU A 58 -0.643 9.242 9.521 1.00 2.73 O ATOM 915 OE2 GLU A 58 1.347 8.429 9.656 1.00 3.03 O ATOM 0 H GLU A 58 -3.031 5.827 10.033 1.00 0.94 H new ATOM 0 HA GLU A 58 -2.348 8.139 8.547 1.00 1.01 H new ATOM 0 HB2 GLU A 58 -1.184 5.318 8.660 1.00 1.28 H new ATOM 0 HB3 GLU A 58 -0.410 6.616 7.772 1.00 1.28 H new ATOM 0 HG2 GLU A 58 -1.207 6.959 10.696 1.00 1.96 H new ATOM 0 HG3 GLU A 58 0.328 6.239 10.252 1.00 1.96 H new ATOM 922 N ALA A 59 -3.022 5.551 6.585 1.00 0.74 N ATOM 923 CA ALA A 59 -3.481 5.222 5.201 1.00 0.66 C ATOM 924 C ALA A 59 -4.907 5.748 4.982 1.00 0.79 C ATOM 925 O ALA A 59 -5.355 5.883 3.858 1.00 0.91 O ATOM 926 CB ALA A 59 -3.463 3.705 5.009 1.00 0.83 C ATOM 0 H ALA A 59 -2.819 4.745 7.176 1.00 0.74 H new ATOM 0 HA ALA A 59 -2.813 5.693 4.480 1.00 0.66 H new ATOM 0 HB1 ALA A 59 -3.797 3.462 4.000 1.00 0.83 H new ATOM 0 HB2 ALA A 59 -2.449 3.332 5.155 1.00 0.83 H new ATOM 0 HB3 ALA A 59 -4.129 3.239 5.734 1.00 0.83 H new ATOM 932 N LYS A 60 -5.625 6.037 6.041 1.00 0.97 N ATOM 933 CA LYS A 60 -7.021 6.543 5.894 1.00 1.25 C ATOM 934 C LYS A 60 -7.032 7.857 5.108 1.00 0.98 C ATOM 935 O LYS A 60 -7.669 7.962 4.076 1.00 1.09 O ATOM 936 CB LYS A 60 -7.620 6.779 7.282 1.00 1.67 C ATOM 937 CG LYS A 60 -9.142 6.894 7.170 1.00 2.13 C ATOM 938 CD LYS A 60 -9.795 6.256 8.398 1.00 2.48 C ATOM 939 CE LYS A 60 -9.512 7.114 9.632 1.00 4.27 C ATOM 940 NZ LYS A 60 -10.615 8.100 9.815 1.00 4.97 N ATOM 0 H LYS A 60 -5.300 5.943 7.003 1.00 0.97 H new ATOM 0 HA LYS A 60 -7.611 5.803 5.353 1.00 1.25 H new ATOM 0 HB2 LYS A 60 -7.355 5.958 7.948 1.00 1.67 H new ATOM 0 HB3 LYS A 60 -7.207 7.689 7.718 1.00 1.67 H new ATOM 0 HG2 LYS A 60 -9.433 7.942 7.093 1.00 2.13 H new ATOM 0 HG3 LYS A 60 -9.489 6.399 6.263 1.00 2.13 H new ATOM 0 HD2 LYS A 60 -10.870 6.165 8.245 1.00 2.48 H new ATOM 0 HD3 LYS A 60 -9.407 5.248 8.546 1.00 2.48 H new ATOM 0 HE2 LYS A 60 -9.425 6.482 10.516 1.00 4.27 H new ATOM 0 HE3 LYS A 60 -8.561 7.634 9.517 1.00 4.27 H new ATOM 0 HZ1 LYS A 60 -10.423 8.684 10.654 1.00 4.97 H new ATOM 0 HZ2 LYS A 60 -10.678 8.711 8.975 1.00 4.97 H new ATOM 0 HZ3 LYS A 60 -11.515 7.594 9.943 1.00 4.97 H new ATOM 954 N LYS A 61 -6.347 8.863 5.594 1.00 0.85 N ATOM 955 CA LYS A 61 -6.332 10.175 4.881 1.00 0.86 C ATOM 956 C LYS A 61 -5.670 10.017 3.507 1.00 0.81 C ATOM 957 O LYS A 61 -6.068 10.646 2.546 1.00 1.09 O ATOM 958 CB LYS A 61 -5.565 11.212 5.716 1.00 1.04 C ATOM 959 CG LYS A 61 -4.109 10.772 5.887 1.00 1.17 C ATOM 960 CD LYS A 61 -3.492 11.477 7.094 1.00 1.59 C ATOM 961 CE LYS A 61 -1.971 11.332 7.037 1.00 2.42 C ATOM 962 NZ LYS A 61 -1.374 11.847 8.303 1.00 3.46 N ATOM 0 H LYS A 61 -5.798 8.831 6.453 1.00 0.85 H new ATOM 0 HA LYS A 61 -7.358 10.517 4.742 1.00 0.86 H new ATOM 0 HB2 LYS A 61 -5.604 12.186 5.228 1.00 1.04 H new ATOM 0 HB3 LYS A 61 -6.036 11.326 6.692 1.00 1.04 H new ATOM 0 HG2 LYS A 61 -4.060 9.691 6.021 1.00 1.17 H new ATOM 0 HG3 LYS A 61 -3.541 11.008 4.987 1.00 1.17 H new ATOM 0 HD2 LYS A 61 -3.769 12.531 7.095 1.00 1.59 H new ATOM 0 HD3 LYS A 61 -3.876 11.045 8.018 1.00 1.59 H new ATOM 0 HE2 LYS A 61 -1.700 10.286 6.894 1.00 2.42 H new ATOM 0 HE3 LYS A 61 -1.574 11.884 6.185 1.00 2.42 H new ATOM 0 HZ1 LYS A 61 -0.573 12.472 8.080 1.00 3.46 H new ATOM 0 HZ2 LYS A 61 -2.092 12.381 8.833 1.00 3.46 H new ATOM 0 HZ3 LYS A 61 -1.040 11.048 8.880 1.00 3.46 H new ATOM 976 N LEU A 62 -4.661 9.182 3.409 1.00 0.71 N ATOM 977 CA LEU A 62 -3.961 8.981 2.097 1.00 0.83 C ATOM 978 C LEU A 62 -4.993 8.624 0.998 1.00 1.10 C ATOM 979 O LEU A 62 -5.540 7.540 1.024 1.00 1.39 O ATOM 980 CB LEU A 62 -2.954 7.831 2.228 1.00 0.96 C ATOM 981 CG LEU A 62 -1.905 8.172 3.293 1.00 0.91 C ATOM 982 CD1 LEU A 62 -0.949 6.987 3.466 1.00 1.15 C ATOM 983 CD2 LEU A 62 -1.108 9.406 2.861 1.00 0.93 C ATOM 0 H LEU A 62 -4.291 8.630 4.183 1.00 0.71 H new ATOM 0 HA LEU A 62 -3.443 9.901 1.825 1.00 0.83 H new ATOM 0 HB2 LEU A 62 -3.473 6.911 2.498 1.00 0.96 H new ATOM 0 HB3 LEU A 62 -2.467 7.652 1.270 1.00 0.96 H new ATOM 0 HG LEU A 62 -2.408 8.380 4.237 1.00 0.91 H new ATOM 0 HD11 LEU A 62 -0.203 7.229 4.223 1.00 1.15 H new ATOM 0 HD12 LEU A 62 -1.512 6.108 3.779 1.00 1.15 H new ATOM 0 HD13 LEU A 62 -0.451 6.780 2.519 1.00 1.15 H new ATOM 0 HD21 LEU A 62 -0.364 9.643 3.622 1.00 0.93 H new ATOM 0 HD22 LEU A 62 -0.607 9.203 1.915 1.00 0.93 H new ATOM 0 HD23 LEU A 62 -1.785 10.252 2.739 1.00 0.93 H new ATOM 995 N PRO A 63 -5.247 9.533 0.063 1.00 1.19 N ATOM 996 CA PRO A 63 -6.224 9.271 -1.012 1.00 1.52 C ATOM 997 C PRO A 63 -5.752 8.107 -1.890 1.00 1.67 C ATOM 998 O PRO A 63 -4.631 8.092 -2.363 1.00 2.41 O ATOM 999 CB PRO A 63 -6.281 10.573 -1.826 1.00 1.69 C ATOM 1000 CG PRO A 63 -5.250 11.555 -1.220 1.00 1.62 C ATOM 1001 CD PRO A 63 -4.604 10.869 -0.009 1.00 1.26 C ATOM 0 HA PRO A 63 -7.202 8.993 -0.619 1.00 1.52 H new ATOM 0 HB2 PRO A 63 -6.053 10.379 -2.874 1.00 1.69 H new ATOM 0 HB3 PRO A 63 -7.283 11.001 -1.792 1.00 1.69 H new ATOM 0 HG2 PRO A 63 -4.493 11.818 -1.959 1.00 1.62 H new ATOM 0 HG3 PRO A 63 -5.737 12.482 -0.919 1.00 1.62 H new ATOM 0 HD2 PRO A 63 -3.525 10.781 -0.134 1.00 1.26 H new ATOM 0 HD3 PRO A 63 -4.774 11.439 0.905 1.00 1.26 H new ATOM 1009 N GLY A 64 -6.606 7.140 -2.115 1.00 1.96 N ATOM 1010 CA GLY A 64 -6.219 5.978 -2.970 1.00 2.16 C ATOM 1011 C GLY A 64 -6.025 4.734 -2.102 1.00 1.94 C ATOM 1012 O GLY A 64 -6.237 3.621 -2.547 1.00 2.29 O ATOM 0 H GLY A 64 -7.555 7.106 -1.743 1.00 1.96 H new ATOM 0 HA2 GLY A 64 -6.990 5.793 -3.718 1.00 2.16 H new ATOM 0 HA3 GLY A 64 -5.299 6.203 -3.509 1.00 2.16 H new ATOM 1016 N VAL A 65 -5.619 4.911 -0.871 1.00 1.63 N ATOM 1017 CA VAL A 65 -5.403 3.732 0.027 1.00 1.74 C ATOM 1018 C VAL A 65 -6.420 3.785 1.174 1.00 1.99 C ATOM 1019 O VAL A 65 -6.081 4.080 2.305 1.00 2.89 O ATOM 1020 CB VAL A 65 -3.970 3.733 0.613 1.00 1.66 C ATOM 1021 CG1 VAL A 65 -3.501 2.288 0.802 1.00 1.86 C ATOM 1022 CG2 VAL A 65 -2.987 4.452 -0.327 1.00 1.66 C ATOM 0 H VAL A 65 -5.427 5.819 -0.447 1.00 1.63 H new ATOM 0 HA VAL A 65 -5.534 2.821 -0.557 1.00 1.74 H new ATOM 0 HB VAL A 65 -3.992 4.259 1.567 1.00 1.66 H new ATOM 0 HG11 VAL A 65 -2.492 2.284 1.215 1.00 1.86 H new ATOM 0 HG12 VAL A 65 -4.175 1.773 1.487 1.00 1.86 H new ATOM 0 HG13 VAL A 65 -3.501 1.776 -0.161 1.00 1.86 H new ATOM 0 HG21 VAL A 65 -1.989 4.437 0.110 1.00 1.66 H new ATOM 0 HG22 VAL A 65 -2.968 3.944 -1.291 1.00 1.66 H new ATOM 0 HG23 VAL A 65 -3.307 5.485 -0.467 1.00 1.66 H new ATOM 1032 N GLY A 66 -7.667 3.504 0.885 1.00 1.68 N ATOM 1033 CA GLY A 66 -8.712 3.541 1.953 1.00 2.12 C ATOM 1034 C GLY A 66 -9.976 2.827 1.466 1.00 1.76 C ATOM 1035 O GLY A 66 -10.986 3.449 1.200 1.00 3.02 O ATOM 0 H GLY A 66 -8.005 3.251 -0.043 1.00 1.68 H new ATOM 0 HA2 GLY A 66 -8.338 3.061 2.858 1.00 2.12 H new ATOM 0 HA3 GLY A 66 -8.944 4.574 2.212 1.00 2.12 H new ATOM 1039 N THR A 67 -9.924 1.523 1.353 1.00 1.33 N ATOM 1040 CA THR A 67 -11.116 0.753 0.888 1.00 1.65 C ATOM 1041 C THR A 67 -10.773 -0.738 0.869 1.00 1.54 C ATOM 1042 O THR A 67 -11.579 -1.576 1.229 1.00 2.75 O ATOM 1043 CB THR A 67 -11.504 1.203 -0.523 1.00 2.42 C ATOM 1044 OG1 THR A 67 -12.540 0.365 -1.016 1.00 3.19 O ATOM 1045 CG2 THR A 67 -10.286 1.109 -1.443 1.00 3.91 C ATOM 0 H THR A 67 -9.102 0.957 1.564 1.00 1.33 H new ATOM 0 HA THR A 67 -11.952 0.932 1.565 1.00 1.65 H new ATOM 0 HB THR A 67 -11.854 2.235 -0.494 1.00 2.42 H new ATOM 0 HG1 THR A 67 -12.791 0.652 -1.919 1.00 3.19 H new ATOM 0 HG21 THR A 67 -10.563 1.429 -2.447 1.00 3.91 H new ATOM 0 HG22 THR A 67 -9.492 1.752 -1.063 1.00 3.91 H new ATOM 0 HG23 THR A 67 -9.933 0.078 -1.476 1.00 3.91 H new ATOM 1053 N LYS A 68 -9.580 -1.067 0.451 1.00 1.10 N ATOM 1054 CA LYS A 68 -9.159 -2.497 0.401 1.00 0.95 C ATOM 1055 C LYS A 68 -7.656 -2.592 0.675 1.00 0.76 C ATOM 1056 O LYS A 68 -7.207 -3.419 1.446 1.00 0.82 O ATOM 1057 CB LYS A 68 -9.461 -3.071 -0.986 1.00 1.26 C ATOM 1058 CG LYS A 68 -9.610 -4.590 -0.891 1.00 2.01 C ATOM 1059 CD LYS A 68 -9.302 -5.220 -2.250 1.00 3.00 C ATOM 1060 CE LYS A 68 -10.587 -5.312 -3.075 1.00 3.55 C ATOM 1061 NZ LYS A 68 -10.729 -4.088 -3.913 1.00 4.78 N ATOM 0 H LYS A 68 -8.873 -0.401 0.140 1.00 1.10 H new ATOM 0 HA LYS A 68 -9.705 -3.064 1.155 1.00 0.95 H new ATOM 0 HB2 LYS A 68 -10.376 -2.630 -1.382 1.00 1.26 H new ATOM 0 HB3 LYS A 68 -8.659 -2.817 -1.679 1.00 1.26 H new ATOM 0 HG2 LYS A 68 -8.933 -4.986 -0.133 1.00 2.01 H new ATOM 0 HG3 LYS A 68 -10.622 -4.848 -0.580 1.00 2.01 H new ATOM 0 HD2 LYS A 68 -8.560 -4.623 -2.779 1.00 3.00 H new ATOM 0 HD3 LYS A 68 -8.874 -6.213 -2.113 1.00 3.00 H new ATOM 0 HE2 LYS A 68 -10.562 -6.198 -3.709 1.00 3.55 H new ATOM 0 HE3 LYS A 68 -11.449 -5.416 -2.415 1.00 3.55 H new ATOM 0 HZ1 LYS A 68 -11.698 -3.720 -3.828 1.00 4.78 H new ATOM 0 HZ2 LYS A 68 -10.055 -3.366 -3.589 1.00 4.78 H new ATOM 0 HZ3 LYS A 68 -10.534 -4.323 -4.907 1.00 4.78 H new ATOM 1075 N ILE A 69 -6.878 -1.743 0.050 1.00 0.68 N ATOM 1076 CA ILE A 69 -5.401 -1.769 0.268 1.00 0.57 C ATOM 1077 C ILE A 69 -5.083 -1.313 1.696 1.00 0.53 C ATOM 1078 O ILE A 69 -4.049 -1.646 2.240 1.00 0.55 O ATOM 1079 CB ILE A 69 -4.718 -0.826 -0.732 1.00 0.57 C ATOM 1080 CG1 ILE A 69 -5.168 -1.163 -2.164 1.00 0.69 C ATOM 1081 CG2 ILE A 69 -3.193 -0.966 -0.623 1.00 0.72 C ATOM 1082 CD1 ILE A 69 -4.806 -2.614 -2.515 1.00 2.10 C ATOM 0 H ILE A 69 -7.205 -1.031 -0.604 1.00 0.68 H new ATOM 0 HA ILE A 69 -5.033 -2.785 0.121 1.00 0.57 H new ATOM 0 HB ILE A 69 -5.002 0.201 -0.501 1.00 0.57 H new ATOM 0 HG12 ILE A 69 -6.244 -1.018 -2.257 1.00 0.69 H new ATOM 0 HG13 ILE A 69 -4.693 -0.482 -2.870 1.00 0.69 H new ATOM 0 HG21 ILE A 69 -2.714 -0.294 -1.335 1.00 0.72 H new ATOM 0 HG22 ILE A 69 -2.875 -0.710 0.388 1.00 0.72 H new ATOM 0 HG23 ILE A 69 -2.905 -1.994 -0.844 1.00 0.72 H new ATOM 0 HD11 ILE A 69 -5.132 -2.835 -3.531 1.00 2.10 H new ATOM 0 HD12 ILE A 69 -3.727 -2.747 -2.443 1.00 2.10 H new ATOM 0 HD13 ILE A 69 -5.302 -3.291 -1.820 1.00 2.10 H new ATOM 1094 N ALA A 70 -5.961 -0.551 2.307 1.00 0.58 N ATOM 1095 CA ALA A 70 -5.709 -0.067 3.701 1.00 0.66 C ATOM 1096 C ALA A 70 -5.495 -1.259 4.641 1.00 0.64 C ATOM 1097 O ALA A 70 -4.664 -1.219 5.530 1.00 0.64 O ATOM 1098 CB ALA A 70 -6.914 0.745 4.182 1.00 0.82 C ATOM 0 H ALA A 70 -6.843 -0.243 1.898 1.00 0.58 H new ATOM 0 HA ALA A 70 -4.816 0.557 3.705 1.00 0.66 H new ATOM 0 HB1 ALA A 70 -6.733 1.099 5.197 1.00 0.82 H new ATOM 0 HB2 ALA A 70 -7.064 1.599 3.522 1.00 0.82 H new ATOM 0 HB3 ALA A 70 -7.804 0.116 4.170 1.00 0.82 H new ATOM 1104 N GLU A 71 -6.241 -2.319 4.450 1.00 0.70 N ATOM 1105 CA GLU A 71 -6.092 -3.521 5.327 1.00 0.75 C ATOM 1106 C GLU A 71 -4.662 -4.062 5.228 1.00 0.66 C ATOM 1107 O GLU A 71 -4.119 -4.585 6.182 1.00 0.68 O ATOM 1108 CB GLU A 71 -7.075 -4.603 4.878 1.00 0.88 C ATOM 1109 CG GLU A 71 -8.458 -4.309 5.461 1.00 1.64 C ATOM 1110 CD GLU A 71 -8.412 -4.458 6.984 1.00 2.19 C ATOM 1111 OE1 GLU A 71 -8.548 -5.575 7.455 1.00 2.73 O ATOM 1112 OE2 GLU A 71 -8.241 -3.451 7.651 1.00 3.56 O ATOM 0 H GLU A 71 -6.950 -2.403 3.721 1.00 0.70 H new ATOM 0 HA GLU A 71 -6.301 -3.240 6.359 1.00 0.75 H new ATOM 0 HB2 GLU A 71 -7.126 -4.634 3.790 1.00 0.88 H new ATOM 0 HB3 GLU A 71 -6.730 -5.583 5.209 1.00 0.88 H new ATOM 0 HG2 GLU A 71 -8.770 -3.300 5.193 1.00 1.64 H new ATOM 0 HG3 GLU A 71 -9.195 -4.993 5.040 1.00 1.64 H new ATOM 1119 N LYS A 72 -4.056 -3.944 4.075 1.00 0.66 N ATOM 1120 CA LYS A 72 -2.666 -4.454 3.894 1.00 0.70 C ATOM 1121 C LYS A 72 -1.660 -3.492 4.535 1.00 0.67 C ATOM 1122 O LYS A 72 -0.659 -3.911 5.082 1.00 0.74 O ATOM 1123 CB LYS A 72 -2.363 -4.579 2.400 1.00 0.76 C ATOM 1124 CG LYS A 72 -3.108 -5.786 1.829 1.00 1.25 C ATOM 1125 CD LYS A 72 -2.332 -6.348 0.637 1.00 1.47 C ATOM 1126 CE LYS A 72 -3.312 -6.929 -0.383 1.00 2.23 C ATOM 1127 NZ LYS A 72 -3.832 -8.234 0.116 1.00 2.42 N ATOM 0 H LYS A 72 -4.468 -3.514 3.247 1.00 0.66 H new ATOM 0 HA LYS A 72 -2.581 -5.429 4.374 1.00 0.70 H new ATOM 0 HB2 LYS A 72 -2.666 -3.671 1.879 1.00 0.76 H new ATOM 0 HB3 LYS A 72 -1.290 -4.693 2.244 1.00 0.76 H new ATOM 0 HG2 LYS A 72 -3.222 -6.552 2.596 1.00 1.25 H new ATOM 0 HG3 LYS A 72 -4.111 -5.494 1.518 1.00 1.25 H new ATOM 0 HD2 LYS A 72 -1.734 -5.562 0.176 1.00 1.47 H new ATOM 0 HD3 LYS A 72 -1.639 -7.120 0.972 1.00 1.47 H new ATOM 0 HE2 LYS A 72 -4.137 -6.235 -0.547 1.00 2.23 H new ATOM 0 HE3 LYS A 72 -2.815 -7.066 -1.343 1.00 2.23 H new ATOM 0 HZ1 LYS A 72 -4.499 -8.630 -0.577 1.00 2.42 H new ATOM 0 HZ2 LYS A 72 -3.040 -8.894 0.251 1.00 2.42 H new ATOM 0 HZ3 LYS A 72 -4.321 -8.089 1.023 1.00 2.42 H new ATOM 1141 N ILE A 73 -1.913 -2.204 4.474 1.00 0.63 N ATOM 1142 CA ILE A 73 -0.956 -1.217 5.083 1.00 0.66 C ATOM 1143 C ILE A 73 -0.776 -1.541 6.567 1.00 0.62 C ATOM 1144 O ILE A 73 0.295 -1.378 7.120 1.00 0.77 O ATOM 1145 CB ILE A 73 -1.474 0.229 4.928 1.00 0.73 C ATOM 1146 CG1 ILE A 73 -2.094 0.465 3.539 1.00 1.10 C ATOM 1147 CG2 ILE A 73 -0.307 1.200 5.101 1.00 0.80 C ATOM 1148 CD1 ILE A 73 -1.107 0.064 2.436 1.00 0.95 C ATOM 0 H ILE A 73 -2.736 -1.794 4.032 1.00 0.63 H new ATOM 0 HA ILE A 73 -0.001 -1.293 4.563 1.00 0.66 H new ATOM 0 HB ILE A 73 -2.240 0.392 5.686 1.00 0.73 H new ATOM 0 HG12 ILE A 73 -3.013 -0.113 3.441 1.00 1.10 H new ATOM 0 HG13 ILE A 73 -2.365 1.515 3.429 1.00 1.10 H new ATOM 0 HG21 ILE A 73 -0.666 2.223 4.993 1.00 0.80 H new ATOM 0 HG22 ILE A 73 0.129 1.072 6.092 1.00 0.80 H new ATOM 0 HG23 ILE A 73 0.449 0.999 4.342 1.00 0.80 H new ATOM 0 HD11 ILE A 73 -1.561 0.237 1.461 1.00 0.95 H new ATOM 0 HD12 ILE A 73 -0.200 0.661 2.525 1.00 0.95 H new ATOM 0 HD13 ILE A 73 -0.857 -0.992 2.537 1.00 0.95 H new ATOM 1160 N ASP A 74 -1.810 -2.023 7.208 1.00 0.58 N ATOM 1161 CA ASP A 74 -1.697 -2.389 8.649 1.00 0.67 C ATOM 1162 C ASP A 74 -1.213 -3.842 8.763 1.00 0.66 C ATOM 1163 O ASP A 74 -0.664 -4.241 9.772 1.00 0.76 O ATOM 1164 CB ASP A 74 -3.059 -2.243 9.331 1.00 0.83 C ATOM 1165 CG ASP A 74 -4.103 -3.061 8.573 1.00 2.35 C ATOM 1166 OD1 ASP A 74 -4.046 -4.277 8.651 1.00 3.73 O ATOM 1167 OD2 ASP A 74 -4.945 -2.456 7.931 1.00 3.49 O ATOM 0 H ASP A 74 -2.729 -2.179 6.793 1.00 0.58 H new ATOM 0 HA ASP A 74 -0.984 -1.726 9.138 1.00 0.67 H new ATOM 0 HB2 ASP A 74 -2.997 -2.582 10.365 1.00 0.83 H new ATOM 0 HB3 ASP A 74 -3.353 -1.194 9.357 1.00 0.83 H new ATOM 1172 N GLU A 75 -1.409 -4.634 7.732 1.00 0.67 N ATOM 1173 CA GLU A 75 -0.959 -6.059 7.771 1.00 0.80 C ATOM 1174 C GLU A 75 0.557 -6.114 7.982 1.00 0.85 C ATOM 1175 O GLU A 75 1.056 -6.946 8.717 1.00 0.99 O ATOM 1176 CB GLU A 75 -1.313 -6.739 6.448 1.00 0.91 C ATOM 1177 CG GLU A 75 -1.366 -8.255 6.651 1.00 1.18 C ATOM 1178 CD GLU A 75 -2.041 -8.910 5.444 1.00 2.06 C ATOM 1179 OE1 GLU A 75 -3.165 -8.538 5.146 1.00 3.13 O ATOM 1180 OE2 GLU A 75 -1.424 -9.771 4.840 1.00 2.84 O ATOM 0 H GLU A 75 -1.863 -4.350 6.864 1.00 0.67 H new ATOM 0 HA GLU A 75 -1.457 -6.574 8.592 1.00 0.80 H new ATOM 0 HB2 GLU A 75 -2.275 -6.376 6.086 1.00 0.91 H new ATOM 0 HB3 GLU A 75 -0.572 -6.489 5.689 1.00 0.91 H new ATOM 0 HG2 GLU A 75 -0.358 -8.651 6.776 1.00 1.18 H new ATOM 0 HG3 GLU A 75 -1.917 -8.491 7.561 1.00 1.18 H new ATOM 1187 N PHE A 76 1.292 -5.228 7.354 1.00 0.82 N ATOM 1188 CA PHE A 76 2.783 -5.225 7.536 1.00 0.95 C ATOM 1189 C PHE A 76 3.108 -4.369 8.756 1.00 0.96 C ATOM 1190 O PHE A 76 4.052 -4.621 9.480 1.00 1.08 O ATOM 1191 CB PHE A 76 3.546 -4.633 6.315 1.00 1.25 C ATOM 1192 CG PHE A 76 2.649 -4.358 5.129 1.00 1.02 C ATOM 1193 CD1 PHE A 76 1.948 -5.396 4.509 1.00 2.29 C ATOM 1194 CD2 PHE A 76 2.535 -3.048 4.650 1.00 1.85 C ATOM 1195 CE1 PHE A 76 1.130 -5.120 3.407 1.00 2.43 C ATOM 1196 CE2 PHE A 76 1.719 -2.771 3.552 1.00 2.33 C ATOM 1197 CZ PHE A 76 1.015 -3.807 2.927 1.00 1.92 C ATOM 0 H PHE A 76 0.929 -4.510 6.727 1.00 0.82 H new ATOM 0 HA PHE A 76 3.102 -6.261 7.653 1.00 0.95 H new ATOM 0 HB2 PHE A 76 4.035 -3.706 6.615 1.00 1.25 H new ATOM 0 HB3 PHE A 76 4.332 -5.326 6.015 1.00 1.25 H new ATOM 0 HD1 PHE A 76 2.037 -6.407 4.879 1.00 2.29 H new ATOM 0 HD2 PHE A 76 3.080 -2.249 5.131 1.00 1.85 H new ATOM 0 HE1 PHE A 76 0.586 -5.919 2.926 1.00 2.43 H new ATOM 0 HE2 PHE A 76 1.631 -1.759 3.185 1.00 2.33 H new ATOM 0 HZ PHE A 76 0.384 -3.596 2.076 1.00 1.92 H new ATOM 1207 N LEU A 77 2.343 -3.333 8.956 1.00 1.00 N ATOM 1208 CA LEU A 77 2.594 -2.407 10.091 1.00 1.25 C ATOM 1209 C LEU A 77 1.810 -2.847 11.336 1.00 1.30 C ATOM 1210 O LEU A 77 1.622 -2.073 12.257 1.00 1.69 O ATOM 1211 CB LEU A 77 2.157 -1.002 9.661 1.00 1.47 C ATOM 1212 CG LEU A 77 3.212 -0.371 8.731 1.00 1.33 C ATOM 1213 CD1 LEU A 77 4.527 -0.206 9.496 1.00 2.19 C ATOM 1214 CD2 LEU A 77 3.459 -1.253 7.501 1.00 2.76 C ATOM 0 H LEU A 77 1.544 -3.087 8.372 1.00 1.00 H new ATOM 0 HA LEU A 77 3.653 -2.415 10.347 1.00 1.25 H new ATOM 0 HB2 LEU A 77 1.196 -1.054 9.149 1.00 1.47 H new ATOM 0 HB3 LEU A 77 2.016 -0.373 10.540 1.00 1.47 H new ATOM 0 HG LEU A 77 2.841 0.598 8.398 1.00 1.33 H new ATOM 0 HD11 LEU A 77 5.275 0.240 8.841 1.00 2.19 H new ATOM 0 HD12 LEU A 77 4.367 0.441 10.358 1.00 2.19 H new ATOM 0 HD13 LEU A 77 4.876 -1.182 9.834 1.00 2.19 H new ATOM 0 HD21 LEU A 77 4.207 -0.785 6.862 1.00 2.76 H new ATOM 0 HD22 LEU A 77 3.816 -2.232 7.821 1.00 2.76 H new ATOM 0 HD23 LEU A 77 2.529 -1.370 6.945 1.00 2.76 H new ATOM 1226 N ALA A 78 1.357 -4.079 11.379 1.00 1.09 N ATOM 1227 CA ALA A 78 0.596 -4.559 12.569 1.00 1.26 C ATOM 1228 C ALA A 78 1.569 -5.167 13.582 1.00 1.66 C ATOM 1229 O ALA A 78 1.785 -4.625 14.651 1.00 2.48 O ATOM 1230 CB ALA A 78 -0.418 -5.620 12.134 1.00 1.17 C ATOM 0 H ALA A 78 1.484 -4.770 10.639 1.00 1.09 H new ATOM 0 HA ALA A 78 0.069 -3.722 13.027 1.00 1.26 H new ATOM 0 HB1 ALA A 78 -0.974 -5.970 13.004 1.00 1.17 H new ATOM 0 HB2 ALA A 78 -1.110 -5.187 11.411 1.00 1.17 H new ATOM 0 HB3 ALA A 78 0.107 -6.459 11.677 1.00 1.17 H new