USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 484 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 54 ASN : amide:sc= 0.0343 K(o=-0.049,f=-3.7) USER MOD Set 1.2: A 88 ASN : amide:sc= -0.0834 K(o=-0.049,f=-2.5!) USER MOD Single : A 16 HIS : no HE2:sc= -0.986 K(o=-0.99,f=-3.9!) USER MOD Single : A 20 HIS : no HD1:sc= -2.88! C(o=-2.9!,f=-2.5!) USER MOD Single : A 49 LYS NZ :NH3+ -178:sc= 0.92 (180deg=0.918) USER MOD Single : A 53 SER OG : rot -50:sc= 0.271 USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.246 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 141:sc= 0.704 USER MOD Single : A 62 ASN : amide:sc= -0.208 K(o=-0.21,f=-2.5!) USER MOD Single : A 74 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 75 HIS : no HE2:sc= -2.91 K(o=-2.9,f=-5.9!) USER MOD Single : A 76 SER OG : rot -132:sc= 0.616 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0284 USER MOD Single : A 79 HIS : no HE2:sc= 0.426 K(o=0.43,f=-2.3!) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 154:sc= 0.91 (180deg=0.29) USER MOD Single : A 92 THR OG1 : rot -147:sc= -0.397 USER MOD Single : A 94 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 97 ASN : amide:sc= 0 X(o=0,f=-0.069) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.210 11.482 1.676 1.00 0.48 N ATOM 184 CA PHE A 14 -7.498 11.020 1.180 1.00 0.51 C ATOM 185 C PHE A 14 -7.302 9.714 0.423 1.00 0.44 C ATOM 186 O PHE A 14 -7.967 8.720 0.694 1.00 0.50 O ATOM 187 CB PHE A 14 -8.151 12.089 0.288 1.00 0.58 C ATOM 188 CG PHE A 14 -9.661 12.133 0.392 1.00 0.99 C ATOM 189 CD1 PHE A 14 -10.434 11.030 -0.013 1.00 2.19 C ATOM 190 CD2 PHE A 14 -10.297 13.281 0.905 1.00 2.18 C ATOM 191 CE1 PHE A 14 -11.836 11.073 0.085 1.00 2.59 C ATOM 192 CE2 PHE A 14 -11.698 13.325 1.002 1.00 2.61 C ATOM 193 CZ PHE A 14 -12.468 12.222 0.590 1.00 2.23 C ATOM 0 HA PHE A 14 -8.170 10.844 2.020 1.00 0.51 H new ATOM 0 HB2 PHE A 14 -7.749 13.066 0.555 1.00 0.58 H new ATOM 0 HB3 PHE A 14 -7.873 11.903 -0.749 1.00 0.58 H new ATOM 0 HD1 PHE A 14 -9.949 10.147 -0.401 1.00 2.19 H new ATOM 0 HD2 PHE A 14 -9.707 14.128 1.224 1.00 2.18 H new ATOM 0 HE1 PHE A 14 -12.426 10.224 -0.227 1.00 2.59 H new ATOM 0 HE2 PHE A 14 -12.184 14.206 1.393 1.00 2.61 H new ATOM 0 HZ PHE A 14 -13.545 12.258 0.662 1.00 2.23 H new ATOM 203 N ILE A 15 -6.377 9.705 -0.534 1.00 0.36 N ATOM 204 CA ILE A 15 -6.021 8.496 -1.274 1.00 0.34 C ATOM 205 C ILE A 15 -5.444 7.410 -0.359 1.00 0.31 C ATOM 206 O ILE A 15 -5.688 6.231 -0.603 1.00 0.35 O ATOM 207 CB ILE A 15 -5.057 8.808 -2.416 1.00 0.32 C ATOM 208 CG1 ILE A 15 -3.776 9.365 -1.816 1.00 0.31 C ATOM 209 CG2 ILE A 15 -5.716 9.727 -3.444 1.00 0.40 C ATOM 210 CD1 ILE A 15 -2.988 10.289 -2.724 1.00 0.37 C ATOM 0 H ILE A 15 -5.854 10.533 -0.818 1.00 0.36 H new ATOM 0 HA ILE A 15 -6.944 8.106 -1.703 1.00 0.34 H new ATOM 0 HB ILE A 15 -4.797 7.907 -2.971 1.00 0.32 H new ATOM 0 HG12 ILE A 15 -4.026 9.905 -0.903 1.00 0.31 H new ATOM 0 HG13 ILE A 15 -3.136 8.531 -1.528 1.00 0.31 H new ATOM 0 HG21 ILE A 15 -5.012 9.937 -4.249 1.00 0.40 H new ATOM 0 HG22 ILE A 15 -6.601 9.239 -3.854 1.00 0.40 H new ATOM 0 HG23 ILE A 15 -6.006 10.661 -2.964 1.00 0.40 H new ATOM 0 HD11 ILE A 15 -2.093 10.633 -2.205 1.00 0.37 H new ATOM 0 HD12 ILE A 15 -2.700 9.752 -3.628 1.00 0.37 H new ATOM 0 HD13 ILE A 15 -3.604 11.147 -2.993 1.00 0.37 H new ATOM 222 N HIS A 16 -4.663 7.774 0.670 1.00 0.28 N ATOM 223 CA HIS A 16 -4.128 6.807 1.624 1.00 0.28 C ATOM 224 C HIS A 16 -5.323 6.081 2.256 1.00 0.35 C ATOM 225 O HIS A 16 -5.401 4.855 2.242 1.00 0.37 O ATOM 226 CB HIS A 16 -3.271 7.543 2.671 1.00 0.32 C ATOM 227 CG HIS A 16 -2.762 6.720 3.836 1.00 0.34 C ATOM 228 ND1 HIS A 16 -1.438 6.608 4.204 1.00 0.44 N ATOM 229 CD2 HIS A 16 -3.512 6.098 4.799 1.00 0.43 C ATOM 230 CE1 HIS A 16 -1.381 5.920 5.360 1.00 0.44 C ATOM 231 NE2 HIS A 16 -2.632 5.602 5.746 1.00 0.46 N ATOM 0 H HIS A 16 -4.390 8.739 0.858 1.00 0.28 H new ATOM 0 HA HIS A 16 -3.481 6.074 1.142 1.00 0.28 H new ATOM 0 HB2 HIS A 16 -2.412 7.979 2.161 1.00 0.32 H new ATOM 0 HB3 HIS A 16 -3.858 8.370 3.070 1.00 0.32 H new ATOM 0 HD1 HIS A 16 -0.640 6.981 3.690 1.00 0.44 H new ATOM 0 HD2 HIS A 16 -4.588 6.011 4.816 1.00 0.43 H new ATOM 0 HE1 HIS A 16 -0.477 5.664 5.893 1.00 0.44 H new ATOM 240 N GLU A 17 -6.260 6.851 2.819 1.00 0.41 N ATOM 241 CA GLU A 17 -7.500 6.356 3.408 1.00 0.46 C ATOM 242 C GLU A 17 -8.190 5.424 2.423 1.00 0.51 C ATOM 243 O GLU A 17 -8.563 4.320 2.798 1.00 0.62 O ATOM 244 CB GLU A 17 -8.448 7.516 3.784 1.00 0.51 C ATOM 245 CG GLU A 17 -8.485 7.803 5.289 1.00 0.95 C ATOM 246 CD GLU A 17 -9.501 8.907 5.622 1.00 1.52 C ATOM 247 OE1 GLU A 17 -10.676 8.787 5.198 1.00 3.03 O ATOM 248 OE2 GLU A 17 -9.127 9.877 6.314 1.00 1.73 O ATOM 0 H GLU A 17 -6.170 7.865 2.877 1.00 0.41 H new ATOM 0 HA GLU A 17 -7.254 5.815 4.322 1.00 0.46 H new ATOM 0 HB2 GLU A 17 -8.136 8.417 3.257 1.00 0.51 H new ATOM 0 HB3 GLU A 17 -9.455 7.279 3.441 1.00 0.51 H new ATOM 0 HG2 GLU A 17 -8.744 6.892 5.829 1.00 0.95 H new ATOM 0 HG3 GLU A 17 -7.494 8.103 5.629 1.00 0.95 H new ATOM 255 N PHE A 18 -8.335 5.855 1.172 1.00 0.49 N ATOM 256 CA PHE A 18 -8.988 5.109 0.106 1.00 0.53 C ATOM 257 C PHE A 18 -8.381 3.725 -0.038 1.00 0.47 C ATOM 258 O PHE A 18 -9.121 2.748 -0.083 1.00 0.50 O ATOM 259 CB PHE A 18 -8.908 5.886 -1.215 1.00 0.57 C ATOM 260 CG PHE A 18 -10.246 6.130 -1.874 1.00 0.81 C ATOM 261 CD1 PHE A 18 -11.044 5.044 -2.279 1.00 1.76 C ATOM 262 CD2 PHE A 18 -10.693 7.447 -2.083 1.00 1.99 C ATOM 263 CE1 PHE A 18 -12.288 5.282 -2.892 1.00 2.00 C ATOM 264 CE2 PHE A 18 -11.936 7.683 -2.695 1.00 2.29 C ATOM 265 CZ PHE A 18 -12.733 6.599 -3.099 1.00 1.69 C ATOM 0 H PHE A 18 -7.989 6.764 0.865 1.00 0.49 H new ATOM 0 HA PHE A 18 -10.039 4.984 0.367 1.00 0.53 H new ATOM 0 HB2 PHE A 18 -8.427 6.846 -1.030 1.00 0.57 H new ATOM 0 HB3 PHE A 18 -8.269 5.338 -1.908 1.00 0.57 H new ATOM 0 HD1 PHE A 18 -10.703 4.032 -2.120 1.00 1.76 H new ATOM 0 HD2 PHE A 18 -10.079 8.280 -1.772 1.00 1.99 H new ATOM 0 HE1 PHE A 18 -12.902 4.451 -3.204 1.00 2.00 H new ATOM 0 HE2 PHE A 18 -12.278 8.695 -2.854 1.00 2.29 H new ATOM 0 HZ PHE A 18 -13.689 6.778 -3.569 1.00 1.69 H new ATOM 275 N GLY A 19 -7.050 3.625 -0.083 1.00 0.42 N ATOM 276 CA GLY A 19 -6.376 2.335 -0.082 1.00 0.43 C ATOM 277 C GLY A 19 -6.921 1.452 1.034 1.00 0.42 C ATOM 278 O GLY A 19 -7.314 0.309 0.815 1.00 0.41 O ATOM 0 H GLY A 19 -6.421 4.427 -0.121 1.00 0.42 H new ATOM 0 HA2 GLY A 19 -6.516 1.843 -1.045 1.00 0.43 H new ATOM 0 HA3 GLY A 19 -5.303 2.478 0.050 1.00 0.43 H new ATOM 282 N HIS A 20 -6.989 1.999 2.245 1.00 0.44 N ATOM 283 CA HIS A 20 -7.531 1.265 3.375 1.00 0.45 C ATOM 284 C HIS A 20 -8.993 0.883 3.143 1.00 0.43 C ATOM 285 O HIS A 20 -9.389 -0.236 3.442 1.00 0.42 O ATOM 286 CB HIS A 20 -7.360 2.091 4.656 1.00 0.57 C ATOM 287 CG HIS A 20 -7.209 1.260 5.902 1.00 0.69 C ATOM 288 ND1 HIS A 20 -6.407 1.584 6.979 1.00 0.55 N ATOM 289 CD2 HIS A 20 -7.803 0.054 6.157 1.00 1.83 C ATOM 290 CE1 HIS A 20 -6.517 0.589 7.875 1.00 0.97 C ATOM 291 NE2 HIS A 20 -7.369 -0.346 7.402 1.00 1.95 N ATOM 0 H HIS A 20 -6.676 2.945 2.464 1.00 0.44 H new ATOM 0 HA HIS A 20 -6.977 0.333 3.486 1.00 0.45 H new ATOM 0 HB2 HIS A 20 -6.484 2.731 4.550 1.00 0.57 H new ATOM 0 HB3 HIS A 20 -8.222 2.747 4.771 1.00 0.57 H new ATOM 0 HD2 HIS A 20 -8.481 -0.481 5.508 1.00 1.83 H new ATOM 0 HE1 HIS A 20 -6.004 0.544 8.825 1.00 0.97 H new ATOM 0 HE2 HIS A 20 -7.644 -1.202 7.884 1.00 1.95 H new ATOM 300 N ALA A 21 -9.820 1.783 2.621 1.00 0.48 N ATOM 301 CA ALA A 21 -11.220 1.489 2.386 1.00 0.53 C ATOM 302 C ALA A 21 -11.363 0.344 1.382 1.00 0.52 C ATOM 303 O ALA A 21 -12.315 -0.427 1.459 1.00 0.56 O ATOM 304 CB ALA A 21 -11.946 2.751 1.916 1.00 0.62 C ATOM 0 H ALA A 21 -9.538 2.726 2.353 1.00 0.48 H new ATOM 0 HA ALA A 21 -11.682 1.164 3.318 1.00 0.53 H new ATOM 0 HB1 ALA A 21 -12.997 2.522 1.741 1.00 0.62 H new ATOM 0 HB2 ALA A 21 -11.865 3.524 2.681 1.00 0.62 H new ATOM 0 HB3 ALA A 21 -11.494 3.108 0.991 1.00 0.62 H new ATOM 310 N VAL A 22 -10.416 0.186 0.457 1.00 0.51 N ATOM 311 CA VAL A 22 -10.454 -0.962 -0.443 1.00 0.56 C ATOM 312 C VAL A 22 -10.191 -2.242 0.333 1.00 0.48 C ATOM 313 O VAL A 22 -10.875 -3.240 0.121 1.00 0.51 O ATOM 314 CB VAL A 22 -9.469 -0.784 -1.615 1.00 0.68 C ATOM 315 CG1 VAL A 22 -9.443 -2.011 -2.532 1.00 0.75 C ATOM 316 CG2 VAL A 22 -9.829 0.427 -2.484 1.00 0.81 C ATOM 0 H VAL A 22 -9.632 0.822 0.314 1.00 0.51 H new ATOM 0 HA VAL A 22 -11.450 -1.033 -0.879 1.00 0.56 H new ATOM 0 HB VAL A 22 -8.492 -0.640 -1.153 1.00 0.68 H new ATOM 0 HG11 VAL A 22 -8.736 -1.843 -3.344 1.00 0.75 H new ATOM 0 HG12 VAL A 22 -9.137 -2.887 -1.960 1.00 0.75 H new ATOM 0 HG13 VAL A 22 -10.438 -2.177 -2.945 1.00 0.75 H new ATOM 0 HG21 VAL A 22 -9.110 0.517 -3.299 1.00 0.81 H new ATOM 0 HG22 VAL A 22 -10.829 0.295 -2.896 1.00 0.81 H new ATOM 0 HG23 VAL A 22 -9.804 1.331 -1.876 1.00 0.81 H new ATOM 326 N ASP A 23 -9.241 -2.202 1.264 1.00 0.44 N ATOM 327 CA ASP A 23 -8.968 -3.311 2.172 1.00 0.43 C ATOM 328 C ASP A 23 -10.226 -3.716 2.939 1.00 0.37 C ATOM 329 O ASP A 23 -10.426 -4.882 3.290 1.00 0.40 O ATOM 330 CB ASP A 23 -7.861 -2.878 3.147 1.00 0.49 C ATOM 331 CG ASP A 23 -7.043 -4.028 3.719 1.00 0.81 C ATOM 332 OD1 ASP A 23 -7.085 -5.130 3.135 1.00 1.54 O ATOM 333 OD2 ASP A 23 -6.370 -3.776 4.743 1.00 2.10 O ATOM 0 H ASP A 23 -8.636 -1.394 1.410 1.00 0.44 H new ATOM 0 HA ASP A 23 -8.644 -4.179 1.598 1.00 0.43 H new ATOM 0 HB2 ASP A 23 -7.189 -2.190 2.633 1.00 0.49 H new ATOM 0 HB3 ASP A 23 -8.314 -2.325 3.970 1.00 0.49 H new ATOM 692 N ASP A 46 4.437 -11.295 5.565 1.00 0.91 N ATOM 693 CA ASP A 46 5.698 -11.560 4.879 1.00 0.78 C ATOM 694 C ASP A 46 6.121 -10.316 4.101 1.00 0.68 C ATOM 695 O ASP A 46 7.066 -9.642 4.493 1.00 0.66 O ATOM 696 CB ASP A 46 5.483 -12.764 3.971 1.00 0.77 C ATOM 697 CG ASP A 46 6.577 -12.911 2.922 1.00 1.18 C ATOM 698 OD1 ASP A 46 6.370 -12.350 1.824 1.00 2.31 O ATOM 699 OD2 ASP A 46 7.556 -13.628 3.216 1.00 1.91 O ATOM 0 HA ASP A 46 6.501 -11.787 5.580 1.00 0.78 H new ATOM 0 HB2 ASP A 46 5.443 -13.669 4.577 1.00 0.77 H new ATOM 0 HB3 ASP A 46 4.518 -12.671 3.473 1.00 0.77 H new ATOM 704 N ILE A 47 5.343 -9.955 3.080 1.00 0.67 N ATOM 705 CA ILE A 47 5.439 -8.698 2.343 1.00 0.57 C ATOM 706 C ILE A 47 5.603 -7.540 3.343 1.00 0.49 C ATOM 707 O ILE A 47 6.568 -6.783 3.340 1.00 0.50 O ATOM 708 CB ILE A 47 4.167 -8.537 1.471 1.00 0.55 C ATOM 709 CG1 ILE A 47 3.841 -9.698 0.514 1.00 0.53 C ATOM 710 CG2 ILE A 47 4.212 -7.230 0.686 1.00 0.55 C ATOM 711 CD1 ILE A 47 4.685 -9.638 -0.746 1.00 0.59 C ATOM 0 H ILE A 47 4.598 -10.557 2.731 1.00 0.67 H new ATOM 0 HA ILE A 47 6.307 -8.693 1.684 1.00 0.57 H new ATOM 0 HB ILE A 47 3.357 -8.536 2.200 1.00 0.55 H new ATOM 0 HG12 ILE A 47 4.011 -10.647 1.022 1.00 0.53 H new ATOM 0 HG13 ILE A 47 2.785 -9.664 0.247 1.00 0.53 H new ATOM 0 HG21 ILE A 47 3.310 -7.138 0.081 1.00 0.55 H new ATOM 0 HG22 ILE A 47 4.272 -6.391 1.379 1.00 0.55 H new ATOM 0 HG23 ILE A 47 5.087 -7.226 0.036 1.00 0.55 H new ATOM 0 HD11 ILE A 47 4.427 -10.473 -1.397 1.00 0.59 H new ATOM 0 HD12 ILE A 47 4.495 -8.700 -1.267 1.00 0.59 H new ATOM 0 HD13 ILE A 47 5.740 -9.698 -0.480 1.00 0.59 H new ATOM 723 N PHE A 48 4.653 -7.409 4.263 1.00 0.44 N ATOM 724 CA PHE A 48 4.727 -6.408 5.315 1.00 0.39 C ATOM 725 C PHE A 48 5.956 -6.577 6.207 1.00 0.41 C ATOM 726 O PHE A 48 6.457 -5.604 6.751 1.00 0.41 O ATOM 727 CB PHE A 48 3.445 -6.492 6.146 1.00 0.40 C ATOM 728 CG PHE A 48 3.491 -5.661 7.408 1.00 0.38 C ATOM 729 CD1 PHE A 48 3.863 -4.314 7.324 1.00 0.39 C ATOM 730 CD2 PHE A 48 3.242 -6.238 8.666 1.00 0.39 C ATOM 731 CE1 PHE A 48 4.030 -3.550 8.482 1.00 0.42 C ATOM 732 CE2 PHE A 48 3.315 -5.448 9.828 1.00 0.39 C ATOM 733 CZ PHE A 48 3.744 -4.112 9.739 1.00 0.40 C ATOM 0 H PHE A 48 3.816 -7.991 4.299 1.00 0.44 H new ATOM 0 HA PHE A 48 4.824 -5.426 4.851 1.00 0.39 H new ATOM 0 HB2 PHE A 48 2.603 -6.165 5.535 1.00 0.40 H new ATOM 0 HB3 PHE A 48 3.261 -7.533 6.412 1.00 0.40 H new ATOM 0 HD1 PHE A 48 4.022 -3.862 6.356 1.00 0.39 H new ATOM 0 HD2 PHE A 48 2.995 -7.287 8.740 1.00 0.39 H new ATOM 0 HE1 PHE A 48 4.378 -2.530 8.412 1.00 0.42 H new ATOM 0 HE2 PHE A 48 3.042 -5.867 10.785 1.00 0.39 H new ATOM 0 HZ PHE A 48 3.854 -3.518 10.635 1.00 0.40 H new ATOM 743 N LYS A 49 6.439 -7.790 6.443 1.00 0.45 N ATOM 744 CA LYS A 49 7.571 -7.923 7.343 1.00 0.49 C ATOM 745 C LYS A 49 8.817 -7.278 6.759 1.00 0.50 C ATOM 746 O LYS A 49 9.502 -6.548 7.470 1.00 0.52 O ATOM 747 CB LYS A 49 7.844 -9.389 7.698 1.00 0.56 C ATOM 748 CG LYS A 49 6.688 -10.046 8.457 1.00 0.70 C ATOM 749 CD LYS A 49 6.473 -9.418 9.838 1.00 1.06 C ATOM 750 CE LYS A 49 5.516 -8.222 9.766 1.00 0.75 C ATOM 751 NZ LYS A 49 5.745 -7.266 10.869 1.00 1.06 N ATOM 0 H LYS A 49 6.083 -8.658 6.043 1.00 0.45 H new ATOM 0 HA LYS A 49 7.311 -7.399 8.263 1.00 0.49 H new ATOM 0 HB2 LYS A 49 8.035 -9.949 6.783 1.00 0.56 H new ATOM 0 HB3 LYS A 49 8.749 -9.448 8.303 1.00 0.56 H new ATOM 0 HG2 LYS A 49 5.773 -9.955 7.872 1.00 0.70 H new ATOM 0 HG3 LYS A 49 6.889 -11.111 8.571 1.00 0.70 H new ATOM 0 HD2 LYS A 49 6.072 -10.166 10.521 1.00 1.06 H new ATOM 0 HD3 LYS A 49 7.431 -9.095 10.246 1.00 1.06 H new ATOM 0 HE2 LYS A 49 5.644 -7.712 8.811 1.00 0.75 H new ATOM 0 HE3 LYS A 49 4.486 -8.578 9.802 1.00 0.75 H new ATOM 0 HZ1 LYS A 49 5.056 -6.490 10.804 1.00 1.06 H new ATOM 0 HZ2 LYS A 49 5.632 -7.754 11.780 1.00 1.06 H new ATOM 0 HZ3 LYS A 49 6.708 -6.881 10.800 1.00 1.06 H new ATOM 765 N GLU A 50 9.132 -7.578 5.504 1.00 0.51 N ATOM 766 CA GLU A 50 10.362 -7.086 4.908 1.00 0.56 C ATOM 767 C GLU A 50 10.085 -5.702 4.320 1.00 0.50 C ATOM 768 O GLU A 50 10.632 -4.692 4.766 1.00 0.51 O ATOM 769 CB GLU A 50 10.853 -8.107 3.867 1.00 0.67 C ATOM 770 CG GLU A 50 12.349 -7.971 3.570 1.00 1.50 C ATOM 771 CD GLU A 50 13.191 -8.434 4.759 1.00 1.61 C ATOM 772 OE1 GLU A 50 13.258 -9.665 4.968 1.00 2.13 O ATOM 773 OE2 GLU A 50 13.742 -7.550 5.451 1.00 2.41 O ATOM 0 H GLU A 50 8.558 -8.153 4.888 1.00 0.51 H new ATOM 0 HA GLU A 50 11.161 -6.977 5.642 1.00 0.56 H new ATOM 0 HB2 GLU A 50 10.648 -9.115 4.227 1.00 0.67 H new ATOM 0 HB3 GLU A 50 10.290 -7.978 2.943 1.00 0.67 H new ATOM 0 HG2 GLU A 50 12.603 -8.561 2.689 1.00 1.50 H new ATOM 0 HG3 GLU A 50 12.584 -6.932 3.337 1.00 1.50 H new ATOM 780 N GLU A 51 9.193 -5.637 3.331 1.00 0.49 N ATOM 781 CA GLU A 51 8.942 -4.410 2.591 1.00 0.45 C ATOM 782 C GLU A 51 8.260 -3.362 3.478 1.00 0.40 C ATOM 783 O GLU A 51 8.484 -2.159 3.308 1.00 0.40 O ATOM 784 CB GLU A 51 8.122 -4.698 1.330 1.00 0.46 C ATOM 785 CG GLU A 51 8.901 -5.440 0.231 1.00 0.91 C ATOM 786 CD GLU A 51 9.262 -6.898 0.513 1.00 1.03 C ATOM 787 OE1 GLU A 51 8.510 -7.584 1.234 1.00 2.38 O ATOM 788 OE2 GLU A 51 10.257 -7.377 -0.079 1.00 1.97 O ATOM 0 H GLU A 51 8.630 -6.431 3.025 1.00 0.49 H new ATOM 0 HA GLU A 51 9.901 -3.997 2.278 1.00 0.45 H new ATOM 0 HB2 GLU A 51 7.249 -5.290 1.605 1.00 0.46 H new ATOM 0 HB3 GLU A 51 7.753 -3.755 0.926 1.00 0.46 H new ATOM 0 HG2 GLU A 51 8.312 -5.406 -0.686 1.00 0.91 H new ATOM 0 HG3 GLU A 51 9.823 -4.892 0.038 1.00 0.91 H new ATOM 795 N GLY A 52 7.461 -3.795 4.460 1.00 0.39 N ATOM 796 CA GLY A 52 6.918 -2.966 5.525 1.00 0.39 C ATOM 797 C GLY A 52 7.961 -2.501 6.542 1.00 0.39 C ATOM 798 O GLY A 52 7.715 -2.484 7.745 1.00 0.40 O ATOM 0 H GLY A 52 7.168 -4.769 4.531 1.00 0.39 H new ATOM 0 HA2 GLY A 52 6.440 -2.091 5.083 1.00 0.39 H new ATOM 0 HA3 GLY A 52 6.141 -3.525 6.046 1.00 0.39 H new ATOM 802 N SER A 53 9.122 -2.044 6.075 1.00 0.42 N ATOM 803 CA SER A 53 10.000 -1.203 6.861 1.00 0.42 C ATOM 804 C SER A 53 10.801 -0.284 5.942 1.00 0.48 C ATOM 805 O SER A 53 11.940 0.065 6.238 1.00 0.59 O ATOM 806 CB SER A 53 10.884 -2.096 7.735 1.00 0.49 C ATOM 807 OG SER A 53 11.585 -3.054 6.966 1.00 1.86 O ATOM 0 H SER A 53 9.473 -2.251 5.140 1.00 0.42 H new ATOM 0 HA SER A 53 9.428 -0.554 7.524 1.00 0.42 H new ATOM 0 HB2 SER A 53 11.596 -1.478 8.283 1.00 0.49 H new ATOM 0 HB3 SER A 53 10.267 -2.605 8.476 1.00 0.49 H new ATOM 0 HG SER A 53 10.959 -3.518 6.372 1.00 1.86 H new ATOM 813 N ASN A 54 10.202 0.107 4.812 1.00 0.50 N ATOM 814 CA ASN A 54 10.962 0.725 3.738 1.00 0.57 C ATOM 815 C ASN A 54 10.177 1.817 3.026 1.00 0.55 C ATOM 816 O ASN A 54 10.706 2.891 2.760 1.00 0.72 O ATOM 817 CB ASN A 54 11.404 -0.373 2.762 1.00 0.63 C ATOM 818 CG ASN A 54 12.713 0.016 2.103 1.00 0.89 C ATOM 819 OD1 ASN A 54 12.789 1.024 1.416 1.00 1.51 O ATOM 820 ND2 ASN A 54 13.766 -0.763 2.310 1.00 1.68 N ATOM 0 H ASN A 54 9.204 0.005 4.625 1.00 0.50 H new ATOM 0 HA ASN A 54 11.836 1.218 4.163 1.00 0.57 H new ATOM 0 HB2 ASN A 54 11.521 -1.318 3.293 1.00 0.63 H new ATOM 0 HB3 ASN A 54 10.637 -0.527 2.003 1.00 0.63 H new ATOM 0 HD21 ASN A 54 14.666 -0.526 1.892 1.00 1.68 H new ATOM 0 HD22 ASN A 54 13.676 -1.599 2.888 1.00 1.68 H new ATOM 827 N LEU A 55 8.904 1.554 2.723 1.00 0.39 N ATOM 828 CA LEU A 55 8.084 2.509 1.976 1.00 0.35 C ATOM 829 C LEU A 55 7.969 3.838 2.722 1.00 0.41 C ATOM 830 O LEU A 55 7.888 4.897 2.104 1.00 0.50 O ATOM 831 CB LEU A 55 6.686 1.935 1.687 1.00 0.26 C ATOM 832 CG LEU A 55 6.669 0.491 1.159 1.00 0.32 C ATOM 833 CD1 LEU A 55 5.246 0.126 0.732 1.00 0.37 C ATOM 834 CD2 LEU A 55 7.633 0.239 0.004 1.00 0.38 C ATOM 0 H LEU A 55 8.421 0.693 2.982 1.00 0.39 H new ATOM 0 HA LEU A 55 8.582 2.692 1.024 1.00 0.35 H new ATOM 0 HB2 LEU A 55 6.097 1.977 2.603 1.00 0.26 H new ATOM 0 HB3 LEU A 55 6.190 2.577 0.959 1.00 0.26 H new ATOM 0 HG LEU A 55 7.009 -0.142 1.979 1.00 0.32 H new ATOM 0 HD11 LEU A 55 5.230 -0.897 0.357 1.00 0.37 H new ATOM 0 HD12 LEU A 55 4.577 0.209 1.588 1.00 0.37 H new ATOM 0 HD13 LEU A 55 4.916 0.806 -0.054 1.00 0.37 H new ATOM 0 HD21 LEU A 55 7.560 -0.802 -0.310 1.00 0.38 H new ATOM 0 HD22 LEU A 55 7.377 0.889 -0.832 1.00 0.38 H new ATOM 0 HD23 LEU A 55 8.652 0.450 0.328 1.00 0.38 H new ATOM 846 N THR A 56 7.911 3.769 4.050 1.00 0.39 N ATOM 847 CA THR A 56 7.801 4.897 4.965 1.00 0.41 C ATOM 848 C THR A 56 7.722 4.316 6.380 1.00 0.37 C ATOM 849 O THR A 56 7.562 3.105 6.545 1.00 0.34 O ATOM 850 CB THR A 56 6.613 5.818 4.603 1.00 0.45 C ATOM 851 OG1 THR A 56 6.269 6.663 5.685 1.00 0.53 O ATOM 852 CG2 THR A 56 5.354 5.057 4.196 1.00 0.38 C ATOM 0 H THR A 56 7.941 2.875 4.541 1.00 0.39 H new ATOM 0 HA THR A 56 8.671 5.549 4.893 1.00 0.41 H new ATOM 0 HB THR A 56 6.962 6.398 3.749 1.00 0.45 H new ATOM 0 HG1 THR A 56 5.516 7.235 5.427 1.00 0.53 H new ATOM 0 HG21 THR A 56 4.562 5.766 3.956 1.00 0.38 H new ATOM 0 HG22 THR A 56 5.567 4.442 3.322 1.00 0.38 H new ATOM 0 HG23 THR A 56 5.032 4.419 5.019 1.00 0.38 H new ATOM 860 N SER A 57 7.787 5.159 7.411 1.00 0.40 N ATOM 861 CA SER A 57 7.480 4.764 8.777 1.00 0.38 C ATOM 862 C SER A 57 6.030 4.291 8.883 1.00 0.37 C ATOM 863 O SER A 57 5.746 3.335 9.601 1.00 0.35 O ATOM 864 CB SER A 57 7.747 5.937 9.718 1.00 0.44 C ATOM 865 OG SER A 57 9.036 6.456 9.454 1.00 0.94 O ATOM 0 H SER A 57 8.056 6.138 7.317 1.00 0.40 H new ATOM 0 HA SER A 57 8.121 3.931 9.066 1.00 0.38 H new ATOM 0 HB2 SER A 57 6.993 6.712 9.577 1.00 0.44 H new ATOM 0 HB3 SER A 57 7.678 5.610 10.756 1.00 0.44 H new ATOM 0 HG SER A 57 9.214 7.211 10.053 1.00 0.94 H new ATOM 871 N TYR A 58 5.112 4.903 8.121 1.00 0.40 N ATOM 872 CA TYR A 58 3.725 4.439 8.032 1.00 0.42 C ATOM 873 C TYR A 58 3.605 3.099 7.293 1.00 0.38 C ATOM 874 O TYR A 58 2.519 2.534 7.195 1.00 0.58 O ATOM 875 CB TYR A 58 2.839 5.499 7.349 1.00 0.59 C ATOM 876 CG TYR A 58 1.980 6.318 8.290 1.00 0.76 C ATOM 877 CD1 TYR A 58 1.213 5.672 9.277 1.00 0.75 C ATOM 878 CD2 TYR A 58 1.886 7.714 8.140 1.00 0.97 C ATOM 879 CE1 TYR A 58 0.394 6.411 10.143 1.00 0.95 C ATOM 880 CE2 TYR A 58 1.052 8.463 8.990 1.00 1.19 C ATOM 881 CZ TYR A 58 0.306 7.814 10.004 1.00 1.18 C ATOM 882 OH TYR A 58 -0.507 8.527 10.833 1.00 1.41 O ATOM 0 H TYR A 58 5.310 5.727 7.554 1.00 0.40 H new ATOM 0 HA TYR A 58 3.378 4.284 9.054 1.00 0.42 H new ATOM 0 HB2 TYR A 58 3.479 6.176 6.783 1.00 0.59 H new ATOM 0 HB3 TYR A 58 2.190 4.999 6.630 1.00 0.59 H new ATOM 0 HD1 TYR A 58 1.255 4.597 9.369 1.00 0.75 H new ATOM 0 HD2 TYR A 58 2.456 8.212 7.370 1.00 0.97 H new ATOM 0 HE1 TYR A 58 -0.169 5.908 10.915 1.00 0.95 H new ATOM 0 HE2 TYR A 58 0.981 9.534 8.869 1.00 1.19 H new ATOM 0 HH TYR A 58 -0.452 9.479 10.606 1.00 1.41 H new ATOM 892 N GLY A 59 4.714 2.580 6.767 1.00 0.38 N ATOM 893 CA GLY A 59 4.792 1.266 6.169 1.00 0.37 C ATOM 894 C GLY A 59 5.250 0.228 7.185 1.00 0.36 C ATOM 895 O GLY A 59 5.245 -0.952 6.864 1.00 0.42 O ATOM 0 H GLY A 59 5.601 3.083 6.749 1.00 0.38 H new ATOM 0 HA2 GLY A 59 3.816 0.985 5.772 1.00 0.37 H new ATOM 0 HA3 GLY A 59 5.485 1.286 5.328 1.00 0.37 H new ATOM 899 N ARG A 60 5.648 0.633 8.395 1.00 0.34 N ATOM 900 CA ARG A 60 6.095 -0.283 9.439 1.00 0.36 C ATOM 901 C ARG A 60 5.107 -0.345 10.601 1.00 0.37 C ATOM 902 O ARG A 60 5.173 -1.260 11.421 1.00 0.44 O ATOM 903 CB ARG A 60 7.476 0.154 9.937 1.00 0.40 C ATOM 904 CG ARG A 60 8.124 -0.920 10.822 1.00 0.44 C ATOM 905 CD ARG A 60 9.522 -0.526 11.302 1.00 1.34 C ATOM 906 NE ARG A 60 9.890 -1.322 12.483 1.00 1.21 N ATOM 907 CZ ARG A 60 10.972 -1.136 13.247 1.00 2.06 C ATOM 908 NH1 ARG A 60 11.902 -0.255 12.883 1.00 3.38 N ATOM 909 NH2 ARG A 60 11.116 -1.829 14.379 1.00 1.94 N ATOM 0 H ARG A 60 5.668 1.613 8.676 1.00 0.34 H new ATOM 0 HA ARG A 60 6.155 -1.285 9.013 1.00 0.36 H new ATOM 0 HB2 ARG A 60 8.122 0.362 9.084 1.00 0.40 H new ATOM 0 HB3 ARG A 60 7.383 1.083 10.500 1.00 0.40 H new ATOM 0 HG2 ARG A 60 7.487 -1.105 11.686 1.00 0.44 H new ATOM 0 HG3 ARG A 60 8.186 -1.855 10.265 1.00 0.44 H new ATOM 0 HD2 ARG A 60 10.248 -0.686 10.505 1.00 1.34 H new ATOM 0 HD3 ARG A 60 9.546 0.536 11.547 1.00 1.34 H new ATOM 0 HE ARG A 60 9.264 -2.084 12.743 1.00 1.21 H new ATOM 0 HH11 ARG A 60 11.789 0.279 12.021 1.00 3.38 H new ATOM 0 HH12 ARG A 60 12.727 -0.114 13.466 1.00 3.38 H new ATOM 0 HH21 ARG A 60 10.401 -2.500 14.661 1.00 1.94 H new ATOM 0 HH22 ARG A 60 11.941 -1.688 14.962 1.00 1.94 H new ATOM 923 N THR A 61 4.219 0.642 10.701 1.00 0.43 N ATOM 924 CA THR A 61 3.064 0.599 11.589 1.00 0.44 C ATOM 925 C THR A 61 2.148 -0.574 11.194 1.00 0.47 C ATOM 926 O THR A 61 2.577 -1.483 10.490 1.00 0.84 O ATOM 927 CB THR A 61 2.346 1.952 11.503 1.00 0.47 C ATOM 928 OG1 THR A 61 2.160 2.287 10.156 1.00 0.74 O ATOM 929 CG2 THR A 61 3.132 3.085 12.145 1.00 0.81 C ATOM 0 H THR A 61 4.284 1.504 10.160 1.00 0.43 H new ATOM 0 HA THR A 61 3.367 0.431 12.622 1.00 0.44 H new ATOM 0 HB THR A 61 1.403 1.839 12.038 1.00 0.47 H new ATOM 0 HG1 THR A 61 1.279 2.701 10.041 1.00 0.74 H new ATOM 0 HG21 THR A 61 2.572 4.015 12.051 1.00 0.81 H new ATOM 0 HG22 THR A 61 3.294 2.863 13.200 1.00 0.81 H new ATOM 0 HG23 THR A 61 4.095 3.189 11.644 1.00 0.81 H new ATOM 937 N ASN A 62 0.892 -0.603 11.657 1.00 0.51 N ATOM 938 CA ASN A 62 -0.018 -1.714 11.381 1.00 0.48 C ATOM 939 C ASN A 62 0.012 -2.108 9.903 1.00 0.42 C ATOM 940 O ASN A 62 0.082 -1.245 9.031 1.00 0.38 O ATOM 941 CB ASN A 62 -1.456 -1.340 11.798 1.00 0.52 C ATOM 942 CG ASN A 62 -1.912 -2.020 13.082 1.00 0.84 C ATOM 943 OD1 ASN A 62 -1.200 -2.825 13.667 1.00 1.56 O ATOM 944 ND2 ASN A 62 -3.121 -1.719 13.535 1.00 1.26 N ATOM 0 H ASN A 62 0.484 0.137 12.228 1.00 0.51 H new ATOM 0 HA ASN A 62 0.316 -2.572 11.965 1.00 0.48 H new ATOM 0 HB2 ASN A 62 -1.519 -0.259 11.926 1.00 0.52 H new ATOM 0 HB3 ASN A 62 -2.140 -1.606 10.992 1.00 0.52 H new ATOM 0 HD21 ASN A 62 -3.472 -2.161 14.385 1.00 1.26 H new ATOM 0 HD22 ASN A 62 -3.700 -1.045 13.034 1.00 1.26 H new ATOM 951 N GLU A 63 -0.116 -3.407 9.613 1.00 0.48 N ATOM 952 CA GLU A 63 -0.095 -3.914 8.240 1.00 0.46 C ATOM 953 C GLU A 63 -1.159 -3.210 7.392 1.00 0.45 C ATOM 954 O GLU A 63 -0.982 -2.968 6.205 1.00 0.45 O ATOM 955 CB GLU A 63 -0.316 -5.432 8.242 1.00 0.48 C ATOM 956 CG GLU A 63 0.106 -6.061 6.907 1.00 0.81 C ATOM 957 CD GLU A 63 -1.001 -6.876 6.241 1.00 1.67 C ATOM 958 OE1 GLU A 63 -1.256 -7.997 6.726 1.00 2.37 O ATOM 959 OE2 GLU A 63 -1.541 -6.421 5.210 1.00 2.83 O ATOM 0 H GLU A 63 -0.236 -4.132 10.320 1.00 0.48 H new ATOM 0 HA GLU A 63 0.880 -3.704 7.799 1.00 0.46 H new ATOM 0 HB2 GLU A 63 0.253 -5.883 9.055 1.00 0.48 H new ATOM 0 HB3 GLU A 63 -1.367 -5.648 8.431 1.00 0.48 H new ATOM 0 HG2 GLU A 63 0.424 -5.271 6.227 1.00 0.81 H new ATOM 0 HG3 GLU A 63 0.970 -6.705 7.074 1.00 0.81 H new ATOM 966 N ALA A 64 -2.267 -2.839 8.029 1.00 0.47 N ATOM 967 CA ALA A 64 -3.344 -2.100 7.405 1.00 0.47 C ATOM 968 C ALA A 64 -2.878 -0.752 6.843 1.00 0.42 C ATOM 969 O ALA A 64 -3.314 -0.321 5.777 1.00 0.46 O ATOM 970 CB ALA A 64 -4.458 -1.954 8.439 1.00 0.56 C ATOM 0 H ALA A 64 -2.438 -3.051 9.012 1.00 0.47 H new ATOM 0 HA ALA A 64 -3.717 -2.644 6.537 1.00 0.47 H new ATOM 0 HB1 ALA A 64 -5.289 -1.400 8.003 1.00 0.56 H new ATOM 0 HB2 ALA A 64 -4.801 -2.942 8.746 1.00 0.56 H new ATOM 0 HB3 ALA A 64 -4.080 -1.415 9.308 1.00 0.56 H new ATOM 976 N GLU A 65 -2.002 -0.055 7.565 1.00 0.38 N ATOM 977 CA GLU A 65 -1.418 1.190 7.095 1.00 0.37 C ATOM 978 C GLU A 65 -0.422 0.926 5.981 1.00 0.32 C ATOM 979 O GLU A 65 -0.437 1.637 4.986 1.00 0.35 O ATOM 980 CB GLU A 65 -0.728 1.943 8.226 1.00 0.42 C ATOM 981 CG GLU A 65 -1.670 2.054 9.420 1.00 0.56 C ATOM 982 CD GLU A 65 -1.346 3.303 10.222 1.00 0.91 C ATOM 983 OE1 GLU A 65 -0.339 3.255 10.963 1.00 2.21 O ATOM 984 OE2 GLU A 65 -2.071 4.302 10.026 1.00 1.27 O ATOM 0 H GLU A 65 -1.681 -0.341 8.490 1.00 0.38 H new ATOM 0 HA GLU A 65 -2.232 1.807 6.714 1.00 0.37 H new ATOM 0 HB2 GLU A 65 0.185 1.424 8.518 1.00 0.42 H new ATOM 0 HB3 GLU A 65 -0.435 2.937 7.888 1.00 0.42 H new ATOM 0 HG2 GLU A 65 -2.704 2.090 9.076 1.00 0.56 H new ATOM 0 HG3 GLU A 65 -1.575 1.171 10.052 1.00 0.56 H new ATOM 991 N PHE A 66 0.417 -0.099 6.129 1.00 0.30 N ATOM 992 CA PHE A 66 1.353 -0.529 5.097 1.00 0.28 C ATOM 993 C PHE A 66 0.639 -0.700 3.754 1.00 0.28 C ATOM 994 O PHE A 66 1.073 -0.156 2.741 1.00 0.27 O ATOM 995 CB PHE A 66 2.048 -1.804 5.581 1.00 0.33 C ATOM 996 CG PHE A 66 2.816 -2.544 4.515 1.00 0.34 C ATOM 997 CD1 PHE A 66 4.097 -2.111 4.150 1.00 0.33 C ATOM 998 CD2 PHE A 66 2.265 -3.687 3.911 1.00 0.41 C ATOM 999 CE1 PHE A 66 4.813 -2.783 3.156 1.00 0.38 C ATOM 1000 CE2 PHE A 66 3.010 -4.400 2.960 1.00 0.46 C ATOM 1001 CZ PHE A 66 4.293 -3.953 2.595 1.00 0.44 C ATOM 0 H PHE A 66 0.464 -0.659 6.980 1.00 0.30 H new ATOM 0 HA PHE A 66 2.117 0.230 4.926 1.00 0.28 H new ATOM 0 HB2 PHE A 66 2.732 -1.545 6.389 1.00 0.33 H new ATOM 0 HB3 PHE A 66 1.298 -2.474 6.001 1.00 0.33 H new ATOM 0 HD1 PHE A 66 4.534 -1.253 4.640 1.00 0.33 H new ATOM 0 HD2 PHE A 66 1.271 -4.015 4.178 1.00 0.41 H new ATOM 0 HE1 PHE A 66 5.766 -2.399 2.822 1.00 0.38 H new ATOM 0 HE2 PHE A 66 2.599 -5.291 2.509 1.00 0.46 H new ATOM 0 HZ PHE A 66 4.877 -4.514 1.881 1.00 0.44 H new ATOM 1011 N PHE A 67 -0.471 -1.432 3.744 1.00 0.31 N ATOM 1012 CA PHE A 67 -1.289 -1.639 2.564 1.00 0.30 C ATOM 1013 C PHE A 67 -1.874 -0.312 2.063 1.00 0.28 C ATOM 1014 O PHE A 67 -1.868 -0.036 0.863 1.00 0.27 O ATOM 1015 CB PHE A 67 -2.394 -2.640 2.926 1.00 0.35 C ATOM 1016 CG PHE A 67 -3.351 -2.934 1.792 1.00 0.36 C ATOM 1017 CD1 PHE A 67 -3.061 -3.960 0.875 1.00 0.39 C ATOM 1018 CD2 PHE A 67 -4.528 -2.177 1.655 1.00 0.39 C ATOM 1019 CE1 PHE A 67 -3.950 -4.237 -0.178 1.00 0.45 C ATOM 1020 CE2 PHE A 67 -5.410 -2.449 0.592 1.00 0.45 C ATOM 1021 CZ PHE A 67 -5.125 -3.478 -0.320 1.00 0.46 C ATOM 0 H PHE A 67 -0.830 -1.905 4.574 1.00 0.31 H new ATOM 0 HA PHE A 67 -0.684 -2.039 1.750 1.00 0.30 H new ATOM 0 HB2 PHE A 67 -1.933 -3.573 3.251 1.00 0.35 H new ATOM 0 HB3 PHE A 67 -2.959 -2.252 3.774 1.00 0.35 H new ATOM 0 HD1 PHE A 67 -2.154 -4.536 0.980 1.00 0.39 H new ATOM 0 HD2 PHE A 67 -4.754 -1.392 2.361 1.00 0.39 H new ATOM 0 HE1 PHE A 67 -3.731 -5.031 -0.876 1.00 0.45 H new ATOM 0 HE2 PHE A 67 -6.310 -1.863 0.477 1.00 0.45 H new ATOM 0 HZ PHE A 67 -5.808 -3.686 -1.130 1.00 0.46 H new ATOM 1031 N ALA A 68 -2.403 0.524 2.960 1.00 0.29 N ATOM 1032 CA ALA A 68 -3.058 1.768 2.578 1.00 0.29 C ATOM 1033 C ALA A 68 -2.088 2.715 1.854 1.00 0.27 C ATOM 1034 O ALA A 68 -2.387 3.230 0.775 1.00 0.28 O ATOM 1035 CB ALA A 68 -3.664 2.381 3.841 1.00 0.31 C ATOM 0 H ALA A 68 -2.387 0.355 3.966 1.00 0.29 H new ATOM 0 HA ALA A 68 -3.855 1.578 1.859 1.00 0.29 H new ATOM 0 HB1 ALA A 68 -4.163 3.316 3.588 1.00 0.31 H new ATOM 0 HB2 ALA A 68 -4.388 1.688 4.271 1.00 0.31 H new ATOM 0 HB3 ALA A 68 -2.874 2.576 4.566 1.00 0.31 H new ATOM 1041 N GLU A 69 -0.902 2.926 2.426 1.00 0.29 N ATOM 1042 CA GLU A 69 0.204 3.626 1.786 1.00 0.34 C ATOM 1043 C GLU A 69 0.560 2.973 0.466 1.00 0.31 C ATOM 1044 O GLU A 69 0.804 3.677 -0.509 1.00 0.32 O ATOM 1045 CB GLU A 69 1.471 3.579 2.657 1.00 0.64 C ATOM 1046 CG GLU A 69 1.427 4.427 3.924 1.00 1.27 C ATOM 1047 CD GLU A 69 1.510 5.923 3.623 1.00 2.94 C ATOM 1048 OE1 GLU A 69 0.848 6.407 2.677 1.00 4.01 O ATOM 1049 OE2 GLU A 69 2.182 6.663 4.367 1.00 3.86 O ATOM 0 H GLU A 69 -0.682 2.606 3.369 1.00 0.29 H new ATOM 0 HA GLU A 69 -0.123 4.655 1.639 1.00 0.34 H new ATOM 0 HB2 GLU A 69 1.658 2.543 2.940 1.00 0.64 H new ATOM 0 HB3 GLU A 69 2.319 3.903 2.053 1.00 0.64 H new ATOM 0 HG2 GLU A 69 0.505 4.218 4.467 1.00 1.27 H new ATOM 0 HG3 GLU A 69 2.252 4.144 4.577 1.00 1.27 H new ATOM 1056 N ALA A 70 0.630 1.641 0.421 1.00 0.32 N ATOM 1057 CA ALA A 70 0.999 0.955 -0.803 1.00 0.35 C ATOM 1058 C ALA A 70 0.079 1.404 -1.933 1.00 0.33 C ATOM 1059 O ALA A 70 0.577 1.719 -3.005 1.00 0.36 O ATOM 1060 CB ALA A 70 1.000 -0.561 -0.613 1.00 0.37 C ATOM 0 H ALA A 70 0.437 1.028 1.213 1.00 0.32 H new ATOM 0 HA ALA A 70 2.020 1.223 -1.073 1.00 0.35 H new ATOM 0 HB1 ALA A 70 1.281 -1.045 -1.549 1.00 0.37 H new ATOM 0 HB2 ALA A 70 1.716 -0.830 0.164 1.00 0.37 H new ATOM 0 HB3 ALA A 70 0.004 -0.891 -0.318 1.00 0.37 H new ATOM 1066 N PHE A 71 -1.232 1.506 -1.689 1.00 0.31 N ATOM 1067 CA PHE A 71 -2.191 2.086 -2.629 1.00 0.31 C ATOM 1068 C PHE A 71 -1.835 3.526 -2.994 1.00 0.31 C ATOM 1069 O PHE A 71 -1.773 3.850 -4.181 1.00 0.33 O ATOM 1070 CB PHE A 71 -3.606 2.002 -2.050 1.00 0.36 C ATOM 1071 CG PHE A 71 -4.702 2.079 -3.094 1.00 0.66 C ATOM 1072 CD1 PHE A 71 -5.222 3.323 -3.497 1.00 1.64 C ATOM 1073 CD2 PHE A 71 -5.214 0.893 -3.652 1.00 1.85 C ATOM 1074 CE1 PHE A 71 -6.247 3.379 -4.460 1.00 2.01 C ATOM 1075 CE2 PHE A 71 -6.241 0.948 -4.609 1.00 2.18 C ATOM 1076 CZ PHE A 71 -6.757 2.191 -5.014 1.00 1.77 C ATOM 0 H PHE A 71 -1.660 1.183 -0.821 1.00 0.31 H new ATOM 0 HA PHE A 71 -2.149 1.506 -3.551 1.00 0.31 H new ATOM 0 HB2 PHE A 71 -3.708 1.067 -1.499 1.00 0.36 H new ATOM 0 HB3 PHE A 71 -3.743 2.811 -1.333 1.00 0.36 H new ATOM 0 HD1 PHE A 71 -4.835 4.235 -3.067 1.00 1.64 H new ATOM 0 HD2 PHE A 71 -4.816 -0.063 -3.344 1.00 1.85 H new ATOM 0 HE1 PHE A 71 -6.642 4.334 -4.774 1.00 2.01 H new ATOM 0 HE2 PHE A 71 -6.634 0.036 -5.033 1.00 2.18 H new ATOM 0 HZ PHE A 71 -7.545 2.234 -5.751 1.00 1.77 H new ATOM 1086 N ARG A 72 -1.622 4.403 -2.001 1.00 0.31 N ATOM 1087 CA ARG A 72 -1.273 5.809 -2.222 1.00 0.35 C ATOM 1088 C ARG A 72 -0.155 5.919 -3.265 1.00 0.34 C ATOM 1089 O ARG A 72 -0.304 6.625 -4.257 1.00 0.48 O ATOM 1090 CB ARG A 72 -0.883 6.462 -0.880 1.00 0.42 C ATOM 1091 CG ARG A 72 -0.775 7.991 -0.966 1.00 0.78 C ATOM 1092 CD ARG A 72 0.606 8.604 -0.764 1.00 0.89 C ATOM 1093 NE ARG A 72 1.200 8.298 0.550 1.00 1.21 N ATOM 1094 CZ ARG A 72 2.269 8.920 1.066 1.00 1.33 C ATOM 1095 NH1 ARG A 72 2.905 9.865 0.381 1.00 2.30 N ATOM 1096 NH2 ARG A 72 2.707 8.600 2.282 1.00 2.52 N ATOM 0 H ARG A 72 -1.688 4.151 -1.015 1.00 0.31 H new ATOM 0 HA ARG A 72 -2.135 6.347 -2.616 1.00 0.35 H new ATOM 0 HB2 ARG A 72 -1.623 6.197 -0.125 1.00 0.42 H new ATOM 0 HB3 ARG A 72 0.071 6.054 -0.547 1.00 0.42 H new ATOM 0 HG2 ARG A 72 -1.143 8.301 -1.944 1.00 0.78 H new ATOM 0 HG3 ARG A 72 -1.447 8.420 -0.222 1.00 0.78 H new ATOM 0 HD2 ARG A 72 1.273 8.244 -1.548 1.00 0.89 H new ATOM 0 HD3 ARG A 72 0.535 9.686 -0.878 1.00 0.89 H new ATOM 0 HE ARG A 72 0.767 7.561 1.106 1.00 1.21 H new ATOM 0 HH11 ARG A 72 2.581 10.125 -0.550 1.00 2.30 H new ATOM 0 HH12 ARG A 72 3.717 10.330 0.787 1.00 2.30 H new ATOM 0 HH21 ARG A 72 2.229 7.880 2.823 1.00 2.52 H new ATOM 0 HH22 ARG A 72 3.521 9.075 2.672 1.00 2.52 H new ATOM 1110 N LEU A 73 0.935 5.190 -3.048 1.00 0.25 N ATOM 1111 CA LEU A 73 2.105 5.103 -3.909 1.00 0.26 C ATOM 1112 C LEU A 73 1.760 4.433 -5.233 1.00 0.34 C ATOM 1113 O LEU A 73 2.277 4.836 -6.268 1.00 0.49 O ATOM 1114 CB LEU A 73 3.182 4.323 -3.160 1.00 0.31 C ATOM 1115 CG LEU A 73 3.863 5.066 -1.983 1.00 0.31 C ATOM 1116 CD1 LEU A 73 5.230 5.667 -2.360 1.00 0.43 C ATOM 1117 CD2 LEU A 73 3.067 6.189 -1.323 1.00 0.35 C ATOM 0 H LEU A 73 1.029 4.609 -2.215 1.00 0.25 H new ATOM 0 HA LEU A 73 2.469 6.102 -4.148 1.00 0.26 H new ATOM 0 HB2 LEU A 73 2.737 3.405 -2.776 1.00 0.31 H new ATOM 0 HB3 LEU A 73 3.952 4.030 -3.873 1.00 0.31 H new ATOM 0 HG LEU A 73 3.955 4.253 -1.263 1.00 0.31 H new ATOM 0 HD11 LEU A 73 5.656 6.174 -1.494 1.00 0.43 H new ATOM 0 HD12 LEU A 73 5.902 4.871 -2.681 1.00 0.43 H new ATOM 0 HD13 LEU A 73 5.101 6.382 -3.172 1.00 0.43 H new ATOM 0 HD21 LEU A 73 3.655 6.626 -0.516 1.00 0.35 H new ATOM 0 HD22 LEU A 73 2.839 6.957 -2.063 1.00 0.35 H new ATOM 0 HD23 LEU A 73 2.138 5.787 -0.919 1.00 0.35 H new ATOM 1129 N MET A 74 0.901 3.413 -5.229 1.00 0.33 N ATOM 1130 CA MET A 74 0.624 2.590 -6.405 1.00 0.39 C ATOM 1131 C MET A 74 0.099 3.430 -7.564 1.00 0.38 C ATOM 1132 O MET A 74 0.370 3.132 -8.729 1.00 0.45 O ATOM 1133 CB MET A 74 -0.394 1.474 -6.106 1.00 0.53 C ATOM 1134 CG MET A 74 -0.064 0.221 -6.922 1.00 0.85 C ATOM 1135 SD MET A 74 -1.468 -0.580 -7.736 1.00 1.67 S ATOM 1136 CE MET A 74 -1.315 0.167 -9.378 1.00 2.39 C ATOM 0 H MET A 74 0.374 3.133 -4.402 1.00 0.33 H new ATOM 0 HA MET A 74 1.575 2.136 -6.683 1.00 0.39 H new ATOM 0 HB2 MET A 74 -0.382 1.237 -5.042 1.00 0.53 H new ATOM 0 HB3 MET A 74 -1.401 1.817 -6.345 1.00 0.53 H new ATOM 0 HG2 MET A 74 0.669 0.488 -7.683 1.00 0.85 H new ATOM 0 HG3 MET A 74 0.412 -0.505 -6.262 1.00 0.85 H new ATOM 0 HE1 MET A 74 -2.106 -0.212 -10.025 1.00 2.39 H new ATOM 0 HE2 MET A 74 -1.403 1.250 -9.295 1.00 2.39 H new ATOM 0 HE3 MET A 74 -0.344 -0.087 -9.804 1.00 2.39 H new ATOM 1146 N HIS A 75 -0.725 4.434 -7.248 1.00 0.39 N ATOM 1147 CA HIS A 75 -1.304 5.319 -8.250 1.00 0.46 C ATOM 1148 C HIS A 75 -0.516 6.614 -8.448 1.00 0.48 C ATOM 1149 O HIS A 75 -0.962 7.404 -9.279 1.00 0.83 O ATOM 1150 CB HIS A 75 -2.767 5.645 -7.915 1.00 0.54 C ATOM 1151 CG HIS A 75 -2.880 6.719 -6.868 1.00 0.53 C ATOM 1152 ND1 HIS A 75 -2.636 8.067 -7.084 1.00 0.61 N ATOM 1153 CD2 HIS A 75 -2.974 6.499 -5.527 1.00 0.74 C ATOM 1154 CE1 HIS A 75 -2.538 8.653 -5.877 1.00 0.84 C ATOM 1155 NE2 HIS A 75 -2.758 7.723 -4.927 1.00 0.93 N ATOM 0 H HIS A 75 -1.006 4.651 -6.292 1.00 0.39 H new ATOM 0 HA HIS A 75 -1.256 4.771 -9.191 1.00 0.46 H new ATOM 0 HB2 HIS A 75 -3.283 5.965 -8.820 1.00 0.54 H new ATOM 0 HB3 HIS A 75 -3.268 4.743 -7.564 1.00 0.54 H new ATOM 0 HD1 HIS A 75 -2.547 8.528 -7.989 1.00 0.61 H new ATOM 0 HD2 HIS A 75 -3.176 5.559 -5.034 1.00 0.74 H new ATOM 0 HE1 HIS A 75 -2.319 9.696 -5.699 1.00 0.84 H new ATOM 1164 N SER A 76 0.502 6.922 -7.629 1.00 0.45 N ATOM 1165 CA SER A 76 1.134 8.229 -7.556 1.00 0.46 C ATOM 1166 C SER A 76 1.267 8.870 -8.926 1.00 0.47 C ATOM 1167 O SER A 76 1.790 8.296 -9.879 1.00 0.61 O ATOM 1168 CB SER A 76 2.472 8.163 -6.821 1.00 0.53 C ATOM 1169 OG SER A 76 2.225 8.128 -5.434 1.00 0.99 O ATOM 0 H SER A 76 0.912 6.244 -6.986 1.00 0.45 H new ATOM 0 HA SER A 76 0.478 8.874 -6.971 1.00 0.46 H new ATOM 0 HB2 SER A 76 3.028 7.277 -7.128 1.00 0.53 H new ATOM 0 HB3 SER A 76 3.085 9.028 -7.074 1.00 0.53 H new ATOM 0 HG SER A 76 2.801 8.780 -4.983 1.00 0.99 H new ATOM 1175 N THR A 77 0.723 10.075 -9.000 1.00 0.53 N ATOM 1176 CA THR A 77 0.769 10.932 -10.168 1.00 0.66 C ATOM 1177 C THR A 77 2.213 11.066 -10.629 1.00 0.63 C ATOM 1178 O THR A 77 2.515 10.951 -11.815 1.00 0.69 O ATOM 1179 CB THR A 77 0.163 12.286 -9.791 1.00 0.83 C ATOM 1180 OG1 THR A 77 0.574 12.636 -8.483 1.00 0.85 O ATOM 1181 CG2 THR A 77 -1.364 12.203 -9.788 1.00 0.99 C ATOM 0 H THR A 77 0.220 10.495 -8.219 1.00 0.53 H new ATOM 0 HA THR A 77 0.195 10.512 -10.994 1.00 0.66 H new ATOM 0 HB THR A 77 0.497 13.026 -10.518 1.00 0.83 H new ATOM 0 HG1 THR A 77 0.188 13.504 -8.240 1.00 0.85 H new ATOM 0 HG21 THR A 77 -1.781 13.173 -9.518 1.00 0.99 H new ATOM 0 HG22 THR A 77 -1.715 11.921 -10.781 1.00 0.99 H new ATOM 0 HG23 THR A 77 -1.686 11.455 -9.063 1.00 0.99 H new ATOM 1189 N ASP A 78 3.118 11.257 -9.669 1.00 0.58 N ATOM 1190 CA ASP A 78 4.527 11.058 -9.939 1.00 0.55 C ATOM 1191 C ASP A 78 4.766 9.571 -10.209 1.00 0.52 C ATOM 1192 O ASP A 78 4.762 8.739 -9.301 1.00 0.55 O ATOM 1193 CB ASP A 78 5.387 11.554 -8.776 1.00 0.63 C ATOM 1194 CG ASP A 78 6.827 11.104 -8.994 1.00 0.76 C ATOM 1195 OD1 ASP A 78 7.213 10.998 -10.182 1.00 1.63 O ATOM 1196 OD2 ASP A 78 7.493 10.756 -7.996 1.00 1.97 O ATOM 0 H ASP A 78 2.898 11.544 -8.715 1.00 0.58 H new ATOM 0 HA ASP A 78 4.816 11.638 -10.815 1.00 0.55 H new ATOM 0 HB2 ASP A 78 5.339 12.641 -8.709 1.00 0.63 H new ATOM 0 HB3 ASP A 78 5.008 11.160 -7.833 1.00 0.63 H new ATOM 1201 N HIS A 79 4.993 9.217 -11.473 1.00 0.53 N ATOM 1202 CA HIS A 79 5.241 7.827 -11.819 1.00 0.64 C ATOM 1203 C HIS A 79 6.510 7.306 -11.142 1.00 0.60 C ATOM 1204 O HIS A 79 6.634 6.096 -10.950 1.00 0.63 O ATOM 1205 CB HIS A 79 5.288 7.640 -13.339 1.00 0.91 C ATOM 1206 CG HIS A 79 4.910 6.242 -13.775 1.00 2.77 C ATOM 1207 ND1 HIS A 79 5.416 5.061 -13.259 1.00 4.42 N ATOM 1208 CD2 HIS A 79 3.991 5.925 -14.738 1.00 4.21 C ATOM 1209 CE1 HIS A 79 4.808 4.043 -13.900 1.00 6.05 C ATOM 1210 NE2 HIS A 79 3.941 4.545 -14.805 1.00 5.89 N ATOM 0 H HIS A 79 5.010 9.865 -12.260 1.00 0.53 H new ATOM 0 HA HIS A 79 4.409 7.232 -11.443 1.00 0.64 H new ATOM 0 HB2 HIS A 79 4.613 8.356 -13.808 1.00 0.91 H new ATOM 0 HB3 HIS A 79 6.292 7.867 -13.696 1.00 0.91 H new ATOM 0 HD1 HIS A 79 6.121 4.977 -12.527 1.00 4.42 H new ATOM 0 HD2 HIS A 79 3.415 6.620 -15.332 1.00 4.21 H new ATOM 0 HE1 HIS A 79 4.986 2.993 -13.719 1.00 6.05 H new ATOM 1219 N ALA A 80 7.463 8.173 -10.802 1.00 0.61 N ATOM 1220 CA ALA A 80 8.661 7.752 -10.097 1.00 0.66 C ATOM 1221 C ALA A 80 8.308 7.219 -8.716 1.00 0.56 C ATOM 1222 O ALA A 80 8.837 6.193 -8.311 1.00 0.52 O ATOM 1223 CB ALA A 80 9.629 8.913 -9.945 1.00 0.75 C ATOM 0 H ALA A 80 7.423 9.172 -11.006 1.00 0.61 H new ATOM 0 HA ALA A 80 9.132 6.962 -10.683 1.00 0.66 H new ATOM 0 HB1 ALA A 80 10.520 8.577 -9.414 1.00 0.75 H new ATOM 0 HB2 ALA A 80 9.912 9.283 -10.931 1.00 0.75 H new ATOM 0 HB3 ALA A 80 9.151 9.714 -9.381 1.00 0.75 H new ATOM 1229 N GLU A 81 7.423 7.892 -7.983 1.00 0.54 N ATOM 1230 CA GLU A 81 6.946 7.458 -6.678 1.00 0.49 C ATOM 1231 C GLU A 81 6.491 6.015 -6.705 1.00 0.41 C ATOM 1232 O GLU A 81 6.784 5.236 -5.796 1.00 0.37 O ATOM 1233 CB GLU A 81 5.855 8.395 -6.164 1.00 0.52 C ATOM 1234 CG GLU A 81 6.399 9.341 -5.091 1.00 0.74 C ATOM 1235 CD GLU A 81 5.362 10.396 -4.707 1.00 1.62 C ATOM 1236 OE1 GLU A 81 4.153 10.099 -4.868 1.00 2.57 O ATOM 1237 OE2 GLU A 81 5.798 11.467 -4.236 1.00 2.60 O ATOM 0 H GLU A 81 7.011 8.773 -8.290 1.00 0.54 H new ATOM 0 HA GLU A 81 7.779 7.509 -5.977 1.00 0.49 H new ATOM 0 HB2 GLU A 81 5.450 8.975 -6.993 1.00 0.52 H new ATOM 0 HB3 GLU A 81 5.033 7.809 -5.753 1.00 0.52 H new ATOM 0 HG2 GLU A 81 6.683 8.769 -4.208 1.00 0.74 H new ATOM 0 HG3 GLU A 81 7.301 9.831 -5.458 1.00 0.74 H new ATOM 1244 N ARG A 82 5.839 5.635 -7.794 1.00 0.39 N ATOM 1245 CA ARG A 82 5.402 4.259 -7.941 1.00 0.35 C ATOM 1246 C ARG A 82 6.628 3.357 -7.962 1.00 0.33 C ATOM 1247 O ARG A 82 6.670 2.355 -7.258 1.00 0.32 O ATOM 1248 CB ARG A 82 4.600 4.102 -9.229 1.00 0.37 C ATOM 1249 CG ARG A 82 3.350 4.973 -9.149 1.00 0.40 C ATOM 1250 CD ARG A 82 2.799 5.264 -10.534 1.00 0.47 C ATOM 1251 NE ARG A 82 1.672 4.385 -10.841 1.00 0.63 N ATOM 1252 CZ ARG A 82 0.650 4.670 -11.650 1.00 1.32 C ATOM 1253 NH1 ARG A 82 0.627 5.818 -12.329 1.00 2.52 N ATOM 1254 NH2 ARG A 82 -0.347 3.795 -11.761 1.00 1.41 N ATOM 0 H ARG A 82 5.605 6.249 -8.574 1.00 0.39 H new ATOM 0 HA ARG A 82 4.761 3.980 -7.105 1.00 0.35 H new ATOM 0 HB2 ARG A 82 5.206 4.392 -10.087 1.00 0.37 H new ATOM 0 HB3 ARG A 82 4.322 3.058 -9.374 1.00 0.37 H new ATOM 0 HG2 ARG A 82 2.590 4.471 -8.550 1.00 0.40 H new ATOM 0 HG3 ARG A 82 3.587 5.909 -8.644 1.00 0.40 H new ATOM 0 HD2 ARG A 82 2.480 6.305 -10.592 1.00 0.47 H new ATOM 0 HD3 ARG A 82 3.584 5.129 -11.278 1.00 0.47 H new ATOM 0 HE ARG A 82 1.666 3.468 -10.395 1.00 0.63 H new ATOM 0 HH11 ARG A 82 1.394 6.484 -12.231 1.00 2.52 H new ATOM 0 HH12 ARG A 82 -0.157 6.030 -12.946 1.00 2.52 H new ATOM 0 HH21 ARG A 82 -0.322 2.923 -11.232 1.00 1.41 H new ATOM 0 HH22 ARG A 82 -1.136 3.996 -12.375 1.00 1.41 H new ATOM 1268 N LEU A 83 7.635 3.715 -8.762 1.00 0.34 N ATOM 1269 CA LEU A 83 8.911 3.021 -8.784 1.00 0.36 C ATOM 1270 C LEU A 83 9.689 3.130 -7.479 1.00 0.37 C ATOM 1271 O LEU A 83 10.533 2.271 -7.258 1.00 0.41 O ATOM 1272 CB LEU A 83 9.804 3.465 -9.950 1.00 0.42 C ATOM 1273 CG LEU A 83 9.435 2.862 -11.312 1.00 0.47 C ATOM 1274 CD1 LEU A 83 9.000 1.399 -11.233 1.00 0.50 C ATOM 1275 CD2 LEU A 83 8.328 3.654 -12.012 1.00 0.48 C ATOM 0 H LEU A 83 7.581 4.498 -9.413 1.00 0.34 H new ATOM 0 HA LEU A 83 8.643 1.974 -8.924 1.00 0.36 H new ATOM 0 HB2 LEU A 83 9.763 4.552 -10.027 1.00 0.42 H new ATOM 0 HB3 LEU A 83 10.836 3.201 -9.719 1.00 0.42 H new ATOM 0 HG LEU A 83 10.357 2.918 -11.891 1.00 0.47 H new ATOM 0 HD11 LEU A 83 8.754 1.038 -12.232 1.00 0.50 H new ATOM 0 HD12 LEU A 83 9.812 0.800 -10.820 1.00 0.50 H new ATOM 0 HD13 LEU A 83 8.123 1.314 -10.591 1.00 0.50 H new ATOM 0 HD21 LEU A 83 8.100 3.190 -12.972 1.00 0.48 H new ATOM 0 HD22 LEU A 83 7.433 3.657 -11.389 1.00 0.48 H new ATOM 0 HD23 LEU A 83 8.661 4.679 -12.174 1.00 0.48 H new ATOM 1287 N LYS A 84 9.459 4.102 -6.591 1.00 0.39 N ATOM 1288 CA LYS A 84 10.091 4.006 -5.275 1.00 0.42 C ATOM 1289 C LYS A 84 9.516 2.779 -4.576 1.00 0.35 C ATOM 1290 O LYS A 84 10.269 1.997 -4.003 1.00 0.40 O ATOM 1291 CB LYS A 84 9.934 5.282 -4.422 1.00 0.47 C ATOM 1292 CG LYS A 84 11.098 6.279 -4.595 1.00 0.60 C ATOM 1293 CD LYS A 84 10.936 7.243 -5.777 1.00 0.79 C ATOM 1294 CE LYS A 84 9.931 8.364 -5.468 1.00 2.22 C ATOM 1295 NZ LYS A 84 10.522 9.515 -4.753 1.00 1.77 N ATOM 0 H LYS A 84 8.873 4.922 -6.746 1.00 0.39 H new ATOM 0 HA LYS A 84 11.168 3.902 -5.407 1.00 0.42 H new ATOM 0 HB2 LYS A 84 8.999 5.776 -4.688 1.00 0.47 H new ATOM 0 HB3 LYS A 84 9.858 5.001 -3.371 1.00 0.47 H new ATOM 0 HG2 LYS A 84 11.201 6.861 -3.679 1.00 0.60 H new ATOM 0 HG3 LYS A 84 12.024 5.719 -4.723 1.00 0.60 H new ATOM 0 HD2 LYS A 84 11.903 7.680 -6.024 1.00 0.79 H new ATOM 0 HD3 LYS A 84 10.603 6.689 -6.655 1.00 0.79 H new ATOM 0 HE2 LYS A 84 9.493 8.715 -6.403 1.00 2.22 H new ATOM 0 HE3 LYS A 84 9.117 7.955 -4.869 1.00 2.22 H new ATOM 0 HZ1 LYS A 84 9.787 10.230 -4.579 1.00 1.77 H new ATOM 0 HZ2 LYS A 84 10.916 9.195 -3.845 1.00 1.77 H new ATOM 0 HZ3 LYS A 84 11.280 9.931 -5.331 1.00 1.77 H new ATOM 1309 N VAL A 85 8.199 2.570 -4.652 1.00 0.28 N ATOM 1310 CA VAL A 85 7.620 1.346 -4.119 1.00 0.24 C ATOM 1311 C VAL A 85 8.144 0.128 -4.870 1.00 0.23 C ATOM 1312 O VAL A 85 8.740 -0.713 -4.222 1.00 0.34 O ATOM 1313 CB VAL A 85 6.091 1.429 -4.020 1.00 0.27 C ATOM 1314 CG1 VAL A 85 5.429 0.094 -3.657 1.00 0.33 C ATOM 1315 CG2 VAL A 85 5.798 2.410 -2.888 1.00 0.41 C ATOM 0 H VAL A 85 7.531 3.219 -5.068 1.00 0.28 H new ATOM 0 HA VAL A 85 7.951 1.221 -3.088 1.00 0.24 H new ATOM 0 HB VAL A 85 5.695 1.728 -4.990 1.00 0.27 H new ATOM 0 HG11 VAL A 85 4.348 0.226 -3.604 1.00 0.33 H new ATOM 0 HG12 VAL A 85 5.667 -0.649 -4.418 1.00 0.33 H new ATOM 0 HG13 VAL A 85 5.801 -0.245 -2.690 1.00 0.33 H new ATOM 0 HG21 VAL A 85 4.720 2.514 -2.766 1.00 0.41 H new ATOM 0 HG22 VAL A 85 6.234 2.037 -1.961 1.00 0.41 H new ATOM 0 HG23 VAL A 85 6.231 3.381 -3.127 1.00 0.41 H new ATOM 1325 N GLN A 86 7.975 -0.022 -6.186 1.00 0.25 N ATOM 1326 CA GLN A 86 8.428 -1.247 -6.849 1.00 0.31 C ATOM 1327 C GLN A 86 9.900 -1.550 -6.565 1.00 0.36 C ATOM 1328 O GLN A 86 10.250 -2.689 -6.286 1.00 0.46 O ATOM 1329 CB GLN A 86 8.209 -1.206 -8.368 1.00 0.41 C ATOM 1330 CG GLN A 86 6.757 -1.491 -8.748 1.00 0.65 C ATOM 1331 CD GLN A 86 6.656 -2.230 -10.079 1.00 1.10 C ATOM 1332 OE1 GLN A 86 7.194 -1.789 -11.086 1.00 1.64 O ATOM 1333 NE2 GLN A 86 5.985 -3.378 -10.105 1.00 1.78 N ATOM 0 H GLN A 86 7.541 0.668 -6.799 1.00 0.25 H new ATOM 0 HA GLN A 86 7.816 -2.044 -6.428 1.00 0.31 H new ATOM 0 HB2 GLN A 86 8.497 -0.226 -8.749 1.00 0.41 H new ATOM 0 HB3 GLN A 86 8.859 -1.938 -8.847 1.00 0.41 H new ATOM 0 HG2 GLN A 86 6.286 -2.086 -7.965 1.00 0.65 H new ATOM 0 HG3 GLN A 86 6.206 -0.552 -8.810 1.00 0.65 H new ATOM 0 HE21 GLN A 86 5.543 -3.730 -9.256 1.00 1.78 H new ATOM 0 HE22 GLN A 86 5.912 -3.907 -10.974 1.00 1.78 H new ATOM 1342 N LYS A 87 10.777 -0.554 -6.627 1.00 0.39 N ATOM 1343 CA LYS A 87 12.186 -0.729 -6.337 1.00 0.51 C ATOM 1344 C LYS A 87 12.387 -1.287 -4.933 1.00 0.45 C ATOM 1345 O LYS A 87 13.150 -2.230 -4.746 1.00 0.51 O ATOM 1346 CB LYS A 87 12.866 0.627 -6.521 1.00 0.73 C ATOM 1347 CG LYS A 87 14.369 0.526 -6.289 1.00 0.81 C ATOM 1348 CD LYS A 87 15.044 1.815 -6.762 1.00 0.81 C ATOM 1349 CE LYS A 87 16.454 1.490 -7.244 1.00 1.71 C ATOM 1350 NZ LYS A 87 17.411 1.336 -6.127 1.00 2.13 N ATOM 0 H LYS A 87 10.524 0.401 -6.882 1.00 0.39 H new ATOM 0 HA LYS A 87 12.633 -1.455 -7.016 1.00 0.51 H new ATOM 0 HB2 LYS A 87 12.675 0.999 -7.528 1.00 0.73 H new ATOM 0 HB3 LYS A 87 12.436 1.349 -5.827 1.00 0.73 H new ATOM 0 HG2 LYS A 87 14.575 0.362 -5.231 1.00 0.81 H new ATOM 0 HG3 LYS A 87 14.775 -0.329 -6.829 1.00 0.81 H new ATOM 0 HD2 LYS A 87 14.466 2.269 -7.567 1.00 0.81 H new ATOM 0 HD3 LYS A 87 15.082 2.540 -5.949 1.00 0.81 H new ATOM 0 HE2 LYS A 87 16.432 0.571 -7.829 1.00 1.71 H new ATOM 0 HE3 LYS A 87 16.800 2.282 -7.908 1.00 1.71 H new ATOM 0 HZ1 LYS A 87 18.354 1.116 -6.506 1.00 2.13 H new ATOM 0 HZ2 LYS A 87 17.454 2.221 -5.582 1.00 2.13 H new ATOM 0 HZ3 LYS A 87 17.098 0.563 -5.506 1.00 2.13 H new ATOM 1364 N ASN A 88 11.722 -0.695 -3.947 1.00 0.41 N ATOM 1365 CA ASN A 88 11.910 -1.053 -2.550 1.00 0.42 C ATOM 1366 C ASN A 88 10.942 -2.166 -2.132 1.00 0.50 C ATOM 1367 O ASN A 88 10.923 -2.551 -0.965 1.00 0.92 O ATOM 1368 CB ASN A 88 11.695 0.191 -1.673 1.00 0.41 C ATOM 1369 CG ASN A 88 12.672 1.335 -1.963 1.00 0.42 C ATOM 1370 OD1 ASN A 88 13.350 1.376 -2.986 1.00 0.82 O ATOM 1371 ND2 ASN A 88 12.772 2.297 -1.058 1.00 0.91 N ATOM 0 H ASN A 88 11.038 0.047 -4.096 1.00 0.41 H new ATOM 0 HA ASN A 88 12.926 -1.425 -2.418 1.00 0.42 H new ATOM 0 HB2 ASN A 88 10.676 0.552 -1.816 1.00 0.41 H new ATOM 0 HB3 ASN A 88 11.788 -0.095 -0.625 1.00 0.41 H new ATOM 0 HD21 ASN A 88 13.414 3.075 -1.210 1.00 0.91 H new ATOM 0 HD22 ASN A 88 12.207 2.260 -0.209 1.00 0.91 H new ATOM 1378 N ALA A 89 10.091 -2.634 -3.050 1.00 0.29 N ATOM 1379 CA ALA A 89 8.907 -3.424 -2.759 1.00 0.39 C ATOM 1380 C ALA A 89 8.345 -4.016 -4.060 1.00 0.46 C ATOM 1381 O ALA A 89 7.173 -3.822 -4.397 1.00 0.45 O ATOM 1382 CB ALA A 89 7.870 -2.527 -2.054 1.00 0.45 C ATOM 0 H ALA A 89 10.218 -2.464 -4.048 1.00 0.29 H new ATOM 0 HA ALA A 89 9.158 -4.253 -2.098 1.00 0.39 H new ATOM 0 HB1 ALA A 89 6.977 -3.110 -1.831 1.00 0.45 H new ATOM 0 HB2 ALA A 89 8.293 -2.142 -1.126 1.00 0.45 H new ATOM 0 HB3 ALA A 89 7.606 -1.694 -2.706 1.00 0.45 H new ATOM 1388 N PRO A 90 9.147 -4.791 -4.801 1.00 0.60 N ATOM 1389 CA PRO A 90 8.740 -5.293 -6.105 1.00 0.77 C ATOM 1390 C PRO A 90 7.499 -6.171 -5.949 1.00 1.03 C ATOM 1391 O PRO A 90 6.583 -6.140 -6.769 1.00 2.32 O ATOM 1392 CB PRO A 90 9.971 -6.023 -6.659 1.00 0.82 C ATOM 1393 CG PRO A 90 10.801 -6.367 -5.420 1.00 0.79 C ATOM 1394 CD PRO A 90 10.494 -5.219 -4.462 1.00 0.65 C ATOM 0 HA PRO A 90 8.442 -4.515 -6.808 1.00 0.77 H new ATOM 0 HB2 PRO A 90 9.687 -6.921 -7.208 1.00 0.82 H new ATOM 0 HB3 PRO A 90 10.530 -5.391 -7.349 1.00 0.82 H new ATOM 0 HG2 PRO A 90 10.514 -7.330 -4.998 1.00 0.79 H new ATOM 0 HG3 PRO A 90 11.865 -6.424 -5.651 1.00 0.79 H new ATOM 0 HD2 PRO A 90 10.554 -5.546 -3.424 1.00 0.65 H new ATOM 0 HD3 PRO A 90 11.208 -4.404 -4.582 1.00 0.65 H new ATOM 1402 N LYS A 91 7.459 -6.914 -4.844 1.00 0.48 N ATOM 1403 CA LYS A 91 6.356 -7.779 -4.476 1.00 0.45 C ATOM 1404 C LYS A 91 5.154 -6.994 -3.939 1.00 0.42 C ATOM 1405 O LYS A 91 4.034 -7.282 -4.350 1.00 0.46 O ATOM 1406 CB LYS A 91 6.866 -8.875 -3.535 1.00 0.48 C ATOM 1407 CG LYS A 91 7.543 -8.353 -2.261 1.00 1.03 C ATOM 1408 CD LYS A 91 8.148 -9.519 -1.473 1.00 1.18 C ATOM 1409 CE LYS A 91 9.658 -9.641 -1.705 1.00 2.11 C ATOM 1410 NZ LYS A 91 10.346 -10.054 -0.465 1.00 2.40 N ATOM 0 H LYS A 91 8.220 -6.926 -4.164 1.00 0.48 H new ATOM 0 HA LYS A 91 5.968 -8.272 -5.367 1.00 0.45 H new ATOM 0 HB2 LYS A 91 6.028 -9.512 -3.252 1.00 0.48 H new ATOM 0 HB3 LYS A 91 7.574 -9.502 -4.077 1.00 0.48 H new ATOM 0 HG2 LYS A 91 8.322 -7.636 -2.521 1.00 1.03 H new ATOM 0 HG3 LYS A 91 6.816 -7.824 -1.644 1.00 1.03 H new ATOM 0 HD2 LYS A 91 7.954 -9.378 -0.410 1.00 1.18 H new ATOM 0 HD3 LYS A 91 7.659 -10.448 -1.766 1.00 1.18 H new ATOM 0 HE2 LYS A 91 9.852 -10.368 -2.494 1.00 2.11 H new ATOM 0 HE3 LYS A 91 10.057 -8.686 -2.047 1.00 2.11 H new ATOM 0 HZ1 LYS A 91 11.230 -10.545 -0.706 1.00 2.40 H new ATOM 0 HZ2 LYS A 91 10.562 -9.214 0.109 1.00 2.40 H new ATOM 0 HZ3 LYS A 91 9.731 -10.694 0.077 1.00 2.40 H new ATOM 1424 N THR A 92 5.332 -6.007 -3.054 1.00 0.38 N ATOM 1425 CA THR A 92 4.202 -5.290 -2.464 1.00 0.34 C ATOM 1426 C THR A 92 3.356 -4.638 -3.546 1.00 0.32 C ATOM 1427 O THR A 92 2.131 -4.732 -3.532 1.00 0.37 O ATOM 1428 CB THR A 92 4.710 -4.233 -1.480 1.00 0.29 C ATOM 1429 OG1 THR A 92 5.769 -4.806 -0.751 1.00 0.37 O ATOM 1430 CG2 THR A 92 3.624 -3.768 -0.504 1.00 0.33 C ATOM 0 H THR A 92 6.246 -5.689 -2.733 1.00 0.38 H new ATOM 0 HA THR A 92 3.579 -6.005 -1.927 1.00 0.34 H new ATOM 0 HB THR A 92 5.028 -3.357 -2.045 1.00 0.29 H new ATOM 0 HG1 THR A 92 5.775 -4.442 0.159 1.00 0.37 H new ATOM 0 HG21 THR A 92 4.038 -3.019 0.171 1.00 0.33 H new ATOM 0 HG22 THR A 92 2.794 -3.334 -1.062 1.00 0.33 H new ATOM 0 HG23 THR A 92 3.266 -4.620 0.075 1.00 0.33 H new ATOM 1438 N PHE A 93 4.007 -3.986 -4.509 1.00 0.31 N ATOM 1439 CA PHE A 93 3.289 -3.362 -5.607 1.00 0.36 C ATOM 1440 C PHE A 93 2.494 -4.398 -6.361 1.00 0.39 C ATOM 1441 O PHE A 93 1.311 -4.210 -6.638 1.00 0.44 O ATOM 1442 CB PHE A 93 4.284 -2.718 -6.560 1.00 0.40 C ATOM 1443 CG PHE A 93 3.680 -1.697 -7.502 1.00 0.58 C ATOM 1444 CD1 PHE A 93 2.992 -2.111 -8.658 1.00 2.10 C ATOM 1445 CD2 PHE A 93 3.836 -0.324 -7.238 1.00 2.07 C ATOM 1446 CE1 PHE A 93 2.475 -1.158 -9.552 1.00 2.20 C ATOM 1447 CE2 PHE A 93 3.324 0.628 -8.134 1.00 2.12 C ATOM 1448 CZ PHE A 93 2.650 0.214 -9.296 1.00 1.01 C ATOM 0 H PHE A 93 5.021 -3.880 -4.547 1.00 0.31 H new ATOM 0 HA PHE A 93 2.613 -2.608 -5.204 1.00 0.36 H new ATOM 0 HB2 PHE A 93 5.068 -2.236 -5.976 1.00 0.40 H new ATOM 0 HB3 PHE A 93 4.762 -3.500 -7.150 1.00 0.40 H new ATOM 0 HD1 PHE A 93 2.861 -3.164 -8.859 1.00 2.10 H new ATOM 0 HD2 PHE A 93 4.350 -0.002 -6.345 1.00 2.07 H new ATOM 0 HE1 PHE A 93 1.943 -1.479 -10.436 1.00 2.20 H new ATOM 0 HE2 PHE A 93 3.448 1.681 -7.930 1.00 2.12 H new ATOM 0 HZ PHE A 93 2.268 0.947 -9.990 1.00 1.01 H new ATOM 1458 N GLN A 94 3.170 -5.489 -6.711 1.00 0.41 N ATOM 1459 CA GLN A 94 2.529 -6.543 -7.463 1.00 0.47 C ATOM 1460 C GLN A 94 1.309 -7.072 -6.708 1.00 0.50 C ATOM 1461 O GLN A 94 0.362 -7.530 -7.334 1.00 0.57 O ATOM 1462 CB GLN A 94 3.524 -7.663 -7.782 1.00 0.56 C ATOM 1463 CG GLN A 94 3.065 -8.399 -9.045 1.00 0.97 C ATOM 1464 CD GLN A 94 3.888 -9.654 -9.321 1.00 1.04 C ATOM 1465 OE1 GLN A 94 5.035 -9.771 -8.908 1.00 1.25 O ATOM 1466 NE2 GLN A 94 3.315 -10.618 -10.030 1.00 1.40 N ATOM 0 H GLN A 94 4.150 -5.658 -6.485 1.00 0.41 H new ATOM 0 HA GLN A 94 2.181 -6.134 -8.412 1.00 0.47 H new ATOM 0 HB2 GLN A 94 4.521 -7.249 -7.930 1.00 0.56 H new ATOM 0 HB3 GLN A 94 3.589 -8.358 -6.945 1.00 0.56 H new ATOM 0 HG2 GLN A 94 2.015 -8.672 -8.941 1.00 0.97 H new ATOM 0 HG3 GLN A 94 3.136 -7.726 -9.900 1.00 0.97 H new ATOM 0 HE21 GLN A 94 2.359 -10.504 -10.366 1.00 1.40 H new ATOM 0 HE22 GLN A 94 3.831 -11.473 -10.239 1.00 1.40 H new ATOM 1475 N PHE A 95 1.315 -7.002 -5.374 1.00 0.48 N ATOM 1476 CA PHE A 95 0.255 -7.532 -4.535 1.00 0.57 C ATOM 1477 C PHE A 95 -1.051 -6.782 -4.788 1.00 0.61 C ATOM 1478 O PHE A 95 -2.058 -7.380 -5.158 1.00 0.72 O ATOM 1479 CB PHE A 95 0.689 -7.442 -3.068 1.00 0.61 C ATOM 1480 CG PHE A 95 -0.063 -8.379 -2.160 1.00 0.83 C ATOM 1481 CD1 PHE A 95 -1.382 -8.078 -1.774 1.00 0.91 C ATOM 1482 CD2 PHE A 95 0.566 -9.546 -1.692 1.00 1.11 C ATOM 1483 CE1 PHE A 95 -2.074 -8.952 -0.918 1.00 1.13 C ATOM 1484 CE2 PHE A 95 -0.125 -10.413 -0.835 1.00 1.36 C ATOM 1485 CZ PHE A 95 -1.444 -10.119 -0.452 1.00 1.33 C ATOM 0 H PHE A 95 2.071 -6.567 -4.846 1.00 0.48 H new ATOM 0 HA PHE A 95 0.074 -8.579 -4.780 1.00 0.57 H new ATOM 0 HB2 PHE A 95 1.755 -7.659 -2.999 1.00 0.61 H new ATOM 0 HB3 PHE A 95 0.549 -6.419 -2.718 1.00 0.61 H new ATOM 0 HD1 PHE A 95 -1.861 -7.179 -2.134 1.00 0.91 H new ATOM 0 HD2 PHE A 95 1.578 -9.773 -1.992 1.00 1.11 H new ATOM 0 HE1 PHE A 95 -3.087 -8.728 -0.619 1.00 1.13 H new ATOM 0 HE2 PHE A 95 0.357 -11.308 -0.469 1.00 1.36 H new ATOM 0 HZ PHE A 95 -1.976 -10.792 0.203 1.00 1.33 H new ATOM 1495 N ILE A 96 -1.041 -5.460 -4.599 1.00 0.58 N ATOM 1496 CA ILE A 96 -2.188 -4.616 -4.912 1.00 0.68 C ATOM 1497 C ILE A 96 -2.539 -4.786 -6.390 1.00 0.69 C ATOM 1498 O ILE A 96 -3.710 -4.826 -6.749 1.00 0.81 O ATOM 1499 CB ILE A 96 -1.900 -3.142 -4.554 1.00 0.70 C ATOM 1500 CG1 ILE A 96 -1.834 -2.908 -3.033 1.00 0.86 C ATOM 1501 CG2 ILE A 96 -3.011 -2.208 -5.034 1.00 0.81 C ATOM 1502 CD1 ILE A 96 -0.462 -3.193 -2.445 1.00 0.87 C ATOM 0 H ILE A 96 -0.240 -4.950 -4.226 1.00 0.58 H new ATOM 0 HA ILE A 96 -3.045 -4.921 -4.312 1.00 0.68 H new ATOM 0 HB ILE A 96 -0.946 -2.932 -5.038 1.00 0.70 H new ATOM 0 HG12 ILE A 96 -2.107 -1.875 -2.818 1.00 0.86 H new ATOM 0 HG13 ILE A 96 -2.572 -3.542 -2.542 1.00 0.86 H new ATOM 0 HG21 ILE A 96 -2.767 -1.181 -4.761 1.00 0.81 H new ATOM 0 HG22 ILE A 96 -3.106 -2.282 -6.117 1.00 0.81 H new ATOM 0 HG23 ILE A 96 -3.953 -2.493 -4.567 1.00 0.81 H new ATOM 0 HD11 ILE A 96 -0.481 -3.009 -1.371 1.00 0.87 H new ATOM 0 HD12 ILE A 96 -0.196 -4.234 -2.631 1.00 0.87 H new ATOM 0 HD13 ILE A 96 0.276 -2.541 -2.911 1.00 0.87 H new ATOM 1514 N ASN A 97 -1.537 -4.884 -7.265 1.00 0.62 N ATOM 1515 CA ASN A 97 -1.793 -5.023 -8.690 1.00 0.67 C ATOM 1516 C ASN A 97 -2.553 -6.320 -9.004 1.00 0.76 C ATOM 1517 O ASN A 97 -3.314 -6.366 -9.965 1.00 0.88 O ATOM 1518 CB ASN A 97 -0.475 -4.947 -9.467 1.00 0.60 C ATOM 1519 CG ASN A 97 -0.728 -4.544 -10.912 1.00 0.80 C ATOM 1520 OD1 ASN A 97 -1.204 -3.447 -11.176 1.00 1.28 O ATOM 1521 ND2 ASN A 97 -0.371 -5.385 -11.873 1.00 1.48 N ATOM 0 H ASN A 97 -0.550 -4.869 -7.010 1.00 0.62 H new ATOM 0 HA ASN A 97 -2.432 -4.198 -9.006 1.00 0.67 H new ATOM 0 HB2 ASN A 97 0.191 -4.226 -8.994 1.00 0.60 H new ATOM 0 HB3 ASN A 97 0.028 -5.914 -9.436 1.00 0.60 H new ATOM 0 HD21 ASN A 97 -0.491 -5.122 -12.851 1.00 1.48 H new ATOM 0 HD22 ASN A 97 0.024 -6.295 -11.634 1.00 1.48 H new ATOM 1528 N ASP A 98 -2.335 -7.369 -8.204 1.00 0.74 N ATOM 1529 CA ASP A 98 -3.038 -8.646 -8.277 1.00 0.85 C ATOM 1530 C ASP A 98 -4.492 -8.422 -7.881 1.00 0.95 C ATOM 1531 O ASP A 98 -5.424 -8.764 -8.608 1.00 0.98 O ATOM 1532 CB ASP A 98 -2.389 -9.651 -7.303 1.00 0.86 C ATOM 1533 CG ASP A 98 -2.344 -11.086 -7.819 1.00 1.13 C ATOM 1534 OD1 ASP A 98 -2.015 -11.281 -9.008 1.00 1.79 O ATOM 1535 OD2 ASP A 98 -2.571 -12.000 -6.990 1.00 2.23 O ATOM 0 H ASP A 98 -1.637 -7.347 -7.461 1.00 0.74 H new ATOM 0 HA ASP A 98 -2.982 -9.045 -9.290 1.00 0.85 H new ATOM 0 HB2 ASP A 98 -1.372 -9.323 -7.086 1.00 0.86 H new ATOM 0 HB3 ASP A 98 -2.938 -9.633 -6.362 1.00 0.86 H new