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= -1.1! K(o=-1.5!,f=0.35) USER MOD Set 1.2: A 88 ASN : amide:sc= -0.361 K(o=-1.5,f=0.35) USER MOD Single : A 16 HIS : no HD1:sc= -0.132 X(o=-0.13,f=0) USER MOD Single : A 20 HIS : no HD1:sc= -2.93! K(o=-2.9!,f=-1.5) USER MOD Single : A 49 LYS NZ :NH3+ 177:sc= 0.298 (180deg=0.294) USER MOD Single : A 53 SER OG : rot -49:sc= 0.341 USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.3 USER MOD Single : A 57 SER OG : rot 180:sc= 0.00814 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 39:sc= -0.006 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 MET CE :methyl 174:sc= -0.108 (180deg=-0.313) USER MOD Single : A 75 HIS : no HE2:sc= -3.08! C(o=-3.1!,f=-5.6!) USER MOD Single : A 76 SER OG : rot -135:sc= 0.508 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0249 USER MOD Single : A 79 HIS : no HD1:sc= -0.12 X(o=-0.12,f=0) USER MOD Single : A 84 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0144) USER MOD Single : A 86 GLN : amide:sc= -0.755 X(o=-0.76,f=-0.36) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 169:sc= -0.0034 (180deg=-0.154) USER MOD Single : A 92 THR OG1 : rot -161:sc= -0.938 USER MOD Single : A 94 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 97 ASN : amide:sc= -0.0108 K(o=-0.011,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.770 11.558 1.562 1.00 0.72 N ATOM 184 CA PHE A 14 -7.924 11.044 0.846 1.00 0.72 C ATOM 185 C PHE A 14 -7.576 9.771 0.086 1.00 0.61 C ATOM 186 O PHE A 14 -8.239 8.751 0.235 1.00 0.71 O ATOM 187 CB PHE A 14 -8.473 12.129 -0.092 1.00 0.74 C ATOM 188 CG PHE A 14 -9.937 11.966 -0.441 1.00 1.04 C ATOM 189 CD1 PHE A 14 -10.341 11.101 -1.474 1.00 2.26 C ATOM 190 CD2 PHE A 14 -10.901 12.702 0.273 1.00 2.17 C ATOM 191 CE1 PHE A 14 -11.705 10.976 -1.793 1.00 2.57 C ATOM 192 CE2 PHE A 14 -12.264 12.577 -0.044 1.00 2.50 C ATOM 193 CZ PHE A 14 -12.667 11.715 -1.078 1.00 2.03 C ATOM 0 HA PHE A 14 -8.700 10.782 1.565 1.00 0.72 H new ATOM 0 HB2 PHE A 14 -8.329 13.104 0.375 1.00 0.74 H new ATOM 0 HB3 PHE A 14 -7.889 12.127 -1.013 1.00 0.74 H new ATOM 0 HD1 PHE A 14 -9.604 10.533 -2.022 1.00 2.26 H new ATOM 0 HD2 PHE A 14 -10.592 13.365 1.067 1.00 2.17 H new ATOM 0 HE1 PHE A 14 -12.015 10.313 -2.587 1.00 2.57 H new ATOM 0 HE2 PHE A 14 -13.001 13.143 0.506 1.00 2.50 H new ATOM 0 HZ PHE A 14 -13.714 11.619 -1.324 1.00 2.03 H new ATOM 203 N ILE A 15 -6.527 9.807 -0.736 1.00 0.47 N ATOM 204 CA ILE A 15 -6.135 8.631 -1.506 1.00 0.43 C ATOM 205 C ILE A 15 -5.609 7.502 -0.612 1.00 0.42 C ATOM 206 O ILE A 15 -5.791 6.333 -0.945 1.00 0.45 O ATOM 207 CB ILE A 15 -5.116 8.997 -2.586 1.00 0.39 C ATOM 208 CG1 ILE A 15 -3.808 9.456 -1.929 1.00 0.36 C ATOM 209 CG2 ILE A 15 -5.726 10.021 -3.549 1.00 0.43 C ATOM 210 CD1 ILE A 15 -3.080 10.577 -2.653 1.00 0.49 C ATOM 0 H ILE A 15 -5.941 10.628 -0.884 1.00 0.47 H new ATOM 0 HA ILE A 15 -7.033 8.256 -1.997 1.00 0.43 H new ATOM 0 HB ILE A 15 -4.863 8.126 -3.191 1.00 0.39 H new ATOM 0 HG12 ILE A 15 -4.026 9.783 -0.912 1.00 0.36 H new ATOM 0 HG13 ILE A 15 -3.138 8.599 -1.852 1.00 0.36 H new ATOM 0 HG21 ILE A 15 -4.996 10.278 -4.316 1.00 0.43 H new ATOM 0 HG22 ILE A 15 -6.612 9.595 -4.019 1.00 0.43 H new ATOM 0 HG23 ILE A 15 -6.004 10.919 -2.997 1.00 0.43 H new ATOM 0 HD11 ILE A 15 -2.169 10.829 -2.110 1.00 0.49 H new ATOM 0 HD12 ILE A 15 -2.824 10.253 -3.662 1.00 0.49 H new ATOM 0 HD13 ILE A 15 -3.725 11.454 -2.707 1.00 0.49 H new ATOM 222 N HIS A 16 -4.931 7.822 0.497 1.00 0.42 N ATOM 223 CA HIS A 16 -4.411 6.799 1.397 1.00 0.41 C ATOM 224 C HIS A 16 -5.609 6.020 1.943 1.00 0.46 C ATOM 225 O HIS A 16 -5.711 4.801 1.819 1.00 0.49 O ATOM 226 CB HIS A 16 -3.586 7.468 2.516 1.00 0.44 C ATOM 227 CG HIS A 16 -3.056 6.575 3.626 1.00 0.44 C ATOM 228 ND1 HIS A 16 -1.721 6.307 3.893 1.00 0.55 N ATOM 229 CD2 HIS A 16 -3.789 6.079 4.672 1.00 0.49 C ATOM 230 CE1 HIS A 16 -1.653 5.672 5.082 1.00 0.53 C ATOM 231 NE2 HIS A 16 -2.897 5.523 5.576 1.00 0.51 N ATOM 0 H HIS A 16 -4.733 8.779 0.787 1.00 0.42 H new ATOM 0 HA HIS A 16 -3.743 6.108 0.883 1.00 0.41 H new ATOM 0 HB2 HIS A 16 -2.736 7.970 2.053 1.00 0.44 H new ATOM 0 HB3 HIS A 16 -4.203 8.242 2.972 1.00 0.44 H new ATOM 0 HD2 HIS A 16 -4.864 6.115 4.774 1.00 0.49 H new ATOM 0 HE1 HIS A 16 -0.745 5.337 5.561 1.00 0.53 H new ATOM 0 HE2 HIS A 16 -3.141 5.078 6.461 1.00 0.51 H new ATOM 240 N GLU A 17 -6.539 6.754 2.548 1.00 0.49 N ATOM 241 CA GLU A 17 -7.779 6.262 3.114 1.00 0.54 C ATOM 242 C GLU A 17 -8.577 5.489 2.077 1.00 0.56 C ATOM 243 O GLU A 17 -9.129 4.455 2.418 1.00 0.59 O ATOM 244 CB GLU A 17 -8.588 7.429 3.688 1.00 0.56 C ATOM 245 CG GLU A 17 -7.916 7.944 4.963 1.00 0.64 C ATOM 246 CD GLU A 17 -8.640 9.170 5.517 1.00 1.10 C ATOM 247 OE1 GLU A 17 -9.765 8.980 6.025 1.00 2.32 O ATOM 248 OE2 GLU A 17 -8.049 10.269 5.431 1.00 2.14 O ATOM 0 H GLU A 17 -6.436 7.763 2.659 1.00 0.49 H new ATOM 0 HA GLU A 17 -7.549 5.572 3.926 1.00 0.54 H new ATOM 0 HB2 GLU A 17 -8.659 8.231 2.953 1.00 0.56 H new ATOM 0 HB3 GLU A 17 -9.606 7.106 3.907 1.00 0.56 H new ATOM 0 HG2 GLU A 17 -7.905 7.155 5.715 1.00 0.64 H new ATOM 0 HG3 GLU A 17 -6.877 8.197 4.752 1.00 0.64 H new ATOM 255 N PHE A 18 -8.614 5.933 0.821 1.00 0.56 N ATOM 256 CA PHE A 18 -9.279 5.211 -0.258 1.00 0.60 C ATOM 257 C PHE A 18 -8.704 3.807 -0.370 1.00 0.56 C ATOM 258 O PHE A 18 -9.452 2.836 -0.299 1.00 0.54 O ATOM 259 CB PHE A 18 -9.141 6.006 -1.563 1.00 0.64 C ATOM 260 CG PHE A 18 -10.071 5.574 -2.676 1.00 0.96 C ATOM 261 CD1 PHE A 18 -11.403 6.025 -2.677 1.00 1.76 C ATOM 262 CD2 PHE A 18 -9.603 4.770 -3.735 1.00 2.30 C ATOM 263 CE1 PHE A 18 -12.261 5.691 -3.738 1.00 2.00 C ATOM 264 CE2 PHE A 18 -10.462 4.439 -4.798 1.00 2.89 C ATOM 265 CZ PHE A 18 -11.787 4.908 -4.804 1.00 2.21 C ATOM 0 H PHE A 18 -8.181 6.808 0.524 1.00 0.56 H new ATOM 0 HA PHE A 18 -10.343 5.107 -0.046 1.00 0.60 H new ATOM 0 HB2 PHE A 18 -9.319 7.060 -1.349 1.00 0.64 H new ATOM 0 HB3 PHE A 18 -8.113 5.922 -1.915 1.00 0.64 H new ATOM 0 HD1 PHE A 18 -11.767 6.630 -1.860 1.00 1.76 H new ATOM 0 HD2 PHE A 18 -8.585 4.408 -3.730 1.00 2.30 H new ATOM 0 HE1 PHE A 18 -13.284 6.036 -3.734 1.00 2.00 H new ATOM 0 HE2 PHE A 18 -10.103 3.824 -5.610 1.00 2.89 H new ATOM 0 HZ PHE A 18 -12.441 4.666 -5.629 1.00 2.21 H new ATOM 275 N GLY A 19 -7.379 3.686 -0.473 1.00 0.57 N ATOM 276 CA GLY A 19 -6.713 2.393 -0.422 1.00 0.56 C ATOM 277 C GLY A 19 -7.206 1.556 0.755 1.00 0.49 C ATOM 278 O GLY A 19 -7.514 0.377 0.613 1.00 0.45 O ATOM 0 H GLY A 19 -6.746 4.477 -0.593 1.00 0.57 H new ATOM 0 HA2 GLY A 19 -6.891 1.854 -1.353 1.00 0.56 H new ATOM 0 HA3 GLY A 19 -5.636 2.540 -0.339 1.00 0.56 H new ATOM 282 N HIS A 20 -7.309 2.168 1.934 1.00 0.49 N ATOM 283 CA HIS A 20 -7.760 1.464 3.116 1.00 0.46 C ATOM 284 C HIS A 20 -9.180 0.941 2.945 1.00 0.42 C ATOM 285 O HIS A 20 -9.438 -0.221 3.235 1.00 0.47 O ATOM 286 CB HIS A 20 -7.637 2.386 4.337 1.00 0.54 C ATOM 287 CG HIS A 20 -7.586 1.647 5.644 1.00 0.63 C ATOM 288 ND1 HIS A 20 -6.587 1.758 6.591 1.00 0.54 N ATOM 289 CD2 HIS A 20 -8.528 0.774 6.110 1.00 1.73 C ATOM 290 CE1 HIS A 20 -6.933 0.976 7.628 1.00 0.98 C ATOM 291 NE2 HIS A 20 -8.106 0.361 7.357 1.00 1.91 N ATOM 0 H HIS A 20 -7.084 3.151 2.088 1.00 0.49 H new ATOM 0 HA HIS A 20 -7.125 0.592 3.272 1.00 0.46 H new ATOM 0 HB2 HIS A 20 -6.736 2.991 4.236 1.00 0.54 H new ATOM 0 HB3 HIS A 20 -8.483 3.073 4.350 1.00 0.54 H new ATOM 0 HD2 HIS A 20 -9.429 0.466 5.600 1.00 1.73 H new ATOM 0 HE1 HIS A 20 -6.362 0.857 8.537 1.00 0.98 H new ATOM 0 HE2 HIS A 20 -8.594 -0.294 7.968 1.00 1.91 H new ATOM 300 N ALA A 21 -10.105 1.794 2.513 1.00 0.44 N ATOM 301 CA ALA A 21 -11.508 1.459 2.371 1.00 0.48 C ATOM 302 C ALA A 21 -11.662 0.305 1.389 1.00 0.49 C ATOM 303 O ALA A 21 -12.558 -0.521 1.539 1.00 0.55 O ATOM 304 CB ALA A 21 -12.284 2.695 1.911 1.00 0.59 C ATOM 0 H ALA A 21 -9.890 2.755 2.248 1.00 0.44 H new ATOM 0 HA ALA A 21 -11.915 1.141 3.331 1.00 0.48 H new ATOM 0 HB1 ALA A 21 -13.339 2.443 1.804 1.00 0.59 H new ATOM 0 HB2 ALA A 21 -12.173 3.490 2.649 1.00 0.59 H new ATOM 0 HB3 ALA A 21 -11.893 3.034 0.952 1.00 0.59 H new ATOM 310 N VAL A 22 -10.771 0.223 0.396 1.00 0.50 N ATOM 311 CA VAL A 22 -10.822 -0.887 -0.549 1.00 0.56 C ATOM 312 C VAL A 22 -10.582 -2.197 0.181 1.00 0.53 C ATOM 313 O VAL A 22 -11.382 -3.130 0.084 1.00 0.63 O ATOM 314 CB VAL A 22 -9.814 -0.678 -1.699 1.00 0.62 C ATOM 315 CG1 VAL A 22 -9.786 -1.862 -2.671 1.00 0.73 C ATOM 316 CG2 VAL A 22 -10.102 0.585 -2.520 1.00 0.72 C ATOM 0 H VAL A 22 -10.024 0.897 0.231 1.00 0.50 H new ATOM 0 HA VAL A 22 -11.814 -0.927 -0.999 1.00 0.56 H new ATOM 0 HB VAL A 22 -8.849 -0.579 -1.201 1.00 0.62 H new ATOM 0 HG11 VAL A 22 -9.062 -1.667 -3.462 1.00 0.73 H new ATOM 0 HG12 VAL A 22 -9.502 -2.767 -2.134 1.00 0.73 H new ATOM 0 HG13 VAL A 22 -10.775 -1.996 -3.110 1.00 0.73 H new ATOM 0 HG21 VAL A 22 -9.361 0.680 -3.314 1.00 0.72 H new ATOM 0 HG22 VAL A 22 -11.097 0.515 -2.959 1.00 0.72 H new ATOM 0 HG23 VAL A 22 -10.053 1.460 -1.871 1.00 0.72 H new ATOM 326 N ASP A 23 -9.499 -2.255 0.948 1.00 0.53 N ATOM 327 CA ASP A 23 -9.184 -3.453 1.707 1.00 0.61 C ATOM 328 C ASP A 23 -10.228 -3.716 2.791 1.00 0.39 C ATOM 329 O ASP A 23 -10.330 -4.827 3.312 1.00 0.42 O ATOM 330 CB ASP A 23 -7.780 -3.331 2.309 1.00 1.00 C ATOM 331 CG ASP A 23 -6.961 -4.568 1.970 1.00 1.61 C ATOM 332 OD1 ASP A 23 -6.913 -4.914 0.769 1.00 3.15 O ATOM 333 OD2 ASP A 23 -6.453 -5.198 2.924 1.00 1.60 O ATOM 0 H ASP A 23 -8.831 -1.492 1.058 1.00 0.53 H new ATOM 0 HA ASP A 23 -9.203 -4.307 1.030 1.00 0.61 H new ATOM 0 HB2 ASP A 23 -7.285 -2.440 1.923 1.00 1.00 H new ATOM 0 HB3 ASP A 23 -7.848 -3.214 3.391 1.00 1.00 H new ATOM 692 N ASP A 46 3.991 -12.036 5.208 1.00 0.71 N ATOM 693 CA ASP A 46 5.288 -12.085 4.530 1.00 0.60 C ATOM 694 C ASP A 46 5.588 -10.703 3.968 1.00 0.45 C ATOM 695 O ASP A 46 6.518 -10.024 4.396 1.00 0.42 O ATOM 696 CB ASP A 46 5.262 -13.103 3.377 1.00 0.69 C ATOM 697 CG ASP A 46 5.610 -14.524 3.815 1.00 1.89 C ATOM 698 OD1 ASP A 46 6.592 -14.665 4.572 1.00 2.70 O ATOM 699 OD2 ASP A 46 4.927 -15.454 3.330 1.00 3.25 O ATOM 0 HA ASP A 46 6.055 -12.389 5.243 1.00 0.60 H new ATOM 0 HB2 ASP A 46 4.270 -13.103 2.924 1.00 0.69 H new ATOM 0 HB3 ASP A 46 5.964 -12.786 2.606 1.00 0.69 H new ATOM 704 N ILE A 47 4.758 -10.272 3.011 1.00 0.45 N ATOM 705 CA ILE A 47 4.879 -9.005 2.298 1.00 0.40 C ATOM 706 C ILE A 47 5.098 -7.875 3.308 1.00 0.38 C ATOM 707 O ILE A 47 6.050 -7.106 3.215 1.00 0.38 O ATOM 708 CB ILE A 47 3.615 -8.795 1.433 1.00 0.41 C ATOM 709 CG1 ILE A 47 3.410 -9.868 0.355 1.00 0.44 C ATOM 710 CG2 ILE A 47 3.581 -7.407 0.792 1.00 0.43 C ATOM 711 CD1 ILE A 47 4.326 -9.640 -0.838 1.00 0.42 C ATOM 0 H ILE A 47 3.955 -10.821 2.704 1.00 0.45 H new ATOM 0 HA ILE A 47 5.740 -9.011 1.629 1.00 0.40 H new ATOM 0 HB ILE A 47 2.787 -8.886 2.136 1.00 0.41 H new ATOM 0 HG12 ILE A 47 3.602 -10.853 0.780 1.00 0.44 H new ATOM 0 HG13 ILE A 47 2.371 -9.860 0.025 1.00 0.44 H new ATOM 0 HG21 ILE A 47 2.676 -7.305 0.194 1.00 0.43 H new ATOM 0 HG22 ILE A 47 3.589 -6.646 1.572 1.00 0.43 H new ATOM 0 HG23 ILE A 47 4.455 -7.280 0.153 1.00 0.43 H new ATOM 0 HD11 ILE A 47 4.155 -10.418 -1.582 1.00 0.42 H new ATOM 0 HD12 ILE A 47 4.116 -8.665 -1.277 1.00 0.42 H new ATOM 0 HD13 ILE A 47 5.365 -9.674 -0.511 1.00 0.42 H new ATOM 723 N PHE A 48 4.218 -7.783 4.301 1.00 0.41 N ATOM 724 CA PHE A 48 4.314 -6.769 5.332 1.00 0.40 C ATOM 725 C PHE A 48 5.569 -6.917 6.195 1.00 0.37 C ATOM 726 O PHE A 48 6.091 -5.918 6.671 1.00 0.37 O ATOM 727 CB PHE A 48 3.054 -6.836 6.198 1.00 0.45 C ATOM 728 CG PHE A 48 3.143 -5.944 7.412 1.00 0.42 C ATOM 729 CD1 PHE A 48 3.361 -4.574 7.230 1.00 0.44 C ATOM 730 CD2 PHE A 48 3.064 -6.475 8.711 1.00 0.41 C ATOM 731 CE1 PHE A 48 3.560 -3.742 8.336 1.00 0.42 C ATOM 732 CE2 PHE A 48 3.175 -5.627 9.826 1.00 0.41 C ATOM 733 CZ PHE A 48 3.454 -4.261 9.638 1.00 0.40 C ATOM 0 H PHE A 48 3.421 -8.411 4.408 1.00 0.41 H new ATOM 0 HA PHE A 48 4.394 -5.796 4.847 1.00 0.40 H new ATOM 0 HB2 PHE A 48 2.190 -6.547 5.600 1.00 0.45 H new ATOM 0 HB3 PHE A 48 2.890 -7.865 6.518 1.00 0.45 H new ATOM 0 HD1 PHE A 48 3.376 -4.158 6.233 1.00 0.44 H new ATOM 0 HD2 PHE A 48 2.918 -7.536 8.852 1.00 0.41 H new ATOM 0 HE1 PHE A 48 3.796 -2.698 8.190 1.00 0.42 H new ATOM 0 HE2 PHE A 48 3.047 -6.022 10.823 1.00 0.41 H new ATOM 0 HZ PHE A 48 3.586 -3.613 10.492 1.00 0.40 H new ATOM 743 N LYS A 49 6.063 -8.121 6.473 1.00 0.38 N ATOM 744 CA LYS A 49 7.233 -8.193 7.336 1.00 0.36 C ATOM 745 C LYS A 49 8.451 -7.607 6.639 1.00 0.37 C ATOM 746 O LYS A 49 9.168 -6.811 7.240 1.00 0.41 O ATOM 747 CB LYS A 49 7.487 -9.621 7.818 1.00 0.46 C ATOM 748 CG LYS A 49 6.444 -10.037 8.861 1.00 0.74 C ATOM 749 CD LYS A 49 6.529 -9.260 10.176 1.00 1.29 C ATOM 750 CE LYS A 49 5.487 -8.135 10.179 1.00 0.89 C ATOM 751 NZ LYS A 49 5.522 -7.361 11.433 1.00 1.11 N ATOM 0 H LYS A 49 5.696 -9.011 6.135 1.00 0.38 H new ATOM 0 HA LYS A 49 7.036 -7.591 8.223 1.00 0.36 H new ATOM 0 HB2 LYS A 49 7.455 -10.307 6.971 1.00 0.46 H new ATOM 0 HB3 LYS A 49 8.486 -9.692 8.248 1.00 0.46 H new ATOM 0 HG2 LYS A 49 5.449 -9.904 8.437 1.00 0.74 H new ATOM 0 HG3 LYS A 49 6.561 -11.100 9.072 1.00 0.74 H new ATOM 0 HD2 LYS A 49 6.357 -9.931 11.018 1.00 1.29 H new ATOM 0 HD3 LYS A 49 7.529 -8.843 10.300 1.00 1.29 H new ATOM 0 HE2 LYS A 49 5.668 -7.469 9.335 1.00 0.89 H new ATOM 0 HE3 LYS A 49 4.493 -8.560 10.042 1.00 0.89 H new ATOM 0 HZ1 LYS A 49 4.839 -6.579 11.377 1.00 1.11 H new ATOM 0 HZ2 LYS A 49 5.274 -7.981 12.231 1.00 1.11 H new ATOM 0 HZ3 LYS A 49 6.478 -6.977 11.577 1.00 1.11 H new ATOM 765 N GLU A 50 8.673 -7.979 5.383 1.00 0.42 N ATOM 766 CA GLU A 50 9.866 -7.527 4.690 1.00 0.47 C ATOM 767 C GLU A 50 9.608 -6.123 4.151 1.00 0.46 C ATOM 768 O GLU A 50 10.207 -5.136 4.582 1.00 0.48 O ATOM 769 CB GLU A 50 10.237 -8.515 3.570 1.00 0.55 C ATOM 770 CG GLU A 50 10.317 -9.969 4.056 1.00 2.27 C ATOM 771 CD GLU A 50 11.202 -10.117 5.295 1.00 2.67 C ATOM 772 OE1 GLU A 50 12.438 -10.169 5.110 1.00 2.44 O ATOM 773 OE2 GLU A 50 10.632 -10.155 6.409 1.00 3.93 O ATOM 0 H GLU A 50 8.055 -8.579 4.837 1.00 0.42 H new ATOM 0 HA GLU A 50 10.714 -7.489 5.373 1.00 0.47 H new ATOM 0 HB2 GLU A 50 9.498 -8.445 2.771 1.00 0.55 H new ATOM 0 HB3 GLU A 50 11.197 -8.227 3.142 1.00 0.55 H new ATOM 0 HG2 GLU A 50 9.314 -10.330 4.283 1.00 2.27 H new ATOM 0 HG3 GLU A 50 10.708 -10.597 3.255 1.00 2.27 H new ATOM 780 N GLU A 51 8.680 -6.031 3.202 1.00 0.46 N ATOM 781 CA GLU A 51 8.443 -4.836 2.414 1.00 0.51 C ATOM 782 C GLU A 51 7.857 -3.741 3.312 1.00 0.45 C ATOM 783 O GLU A 51 8.174 -2.556 3.163 1.00 0.45 O ATOM 784 CB GLU A 51 7.477 -5.143 1.266 1.00 0.57 C ATOM 785 CG GLU A 51 7.746 -6.421 0.443 1.00 0.99 C ATOM 786 CD GLU A 51 8.755 -6.196 -0.677 1.00 1.35 C ATOM 787 OE1 GLU A 51 9.926 -5.929 -0.342 1.00 1.85 O ATOM 788 OE2 GLU A 51 8.339 -6.279 -1.859 1.00 2.95 O ATOM 0 H GLU A 51 8.061 -6.804 2.958 1.00 0.46 H new ATOM 0 HA GLU A 51 9.387 -4.492 1.992 1.00 0.51 H new ATOM 0 HB2 GLU A 51 6.471 -5.213 1.680 1.00 0.57 H new ATOM 0 HB3 GLU A 51 7.482 -4.294 0.583 1.00 0.57 H new ATOM 0 HG2 GLU A 51 8.113 -7.205 1.106 1.00 0.99 H new ATOM 0 HG3 GLU A 51 6.809 -6.778 0.016 1.00 0.99 H new ATOM 795 N GLY A 52 7.025 -4.143 4.282 1.00 0.44 N ATOM 796 CA GLY A 52 6.510 -3.325 5.367 1.00 0.43 C ATOM 797 C GLY A 52 7.576 -2.881 6.374 1.00 0.43 C ATOM 798 O GLY A 52 7.318 -2.769 7.571 1.00 0.43 O ATOM 0 H GLY A 52 6.680 -5.102 4.325 1.00 0.44 H new ATOM 0 HA2 GLY A 52 6.032 -2.440 4.946 1.00 0.43 H new ATOM 0 HA3 GLY A 52 5.737 -3.884 5.895 1.00 0.43 H new ATOM 802 N SER A 53 8.781 -2.549 5.911 1.00 0.46 N ATOM 803 CA SER A 53 9.696 -1.729 6.679 1.00 0.49 C ATOM 804 C SER A 53 10.552 -0.832 5.785 1.00 0.41 C ATOM 805 O SER A 53 11.597 -0.354 6.219 1.00 0.49 O ATOM 806 CB SER A 53 10.529 -2.643 7.583 1.00 0.60 C ATOM 807 OG SER A 53 11.207 -3.634 6.838 1.00 2.17 O ATOM 0 H SER A 53 9.140 -2.841 5.002 1.00 0.46 H new ATOM 0 HA SER A 53 9.131 -1.040 7.307 1.00 0.49 H new ATOM 0 HB2 SER A 53 11.252 -2.046 8.138 1.00 0.60 H new ATOM 0 HB3 SER A 53 9.879 -3.120 8.317 1.00 0.60 H new ATOM 0 HG SER A 53 10.578 -4.072 6.228 1.00 2.17 H new ATOM 813 N ASN A 54 10.097 -0.544 4.557 1.00 0.40 N ATOM 814 CA ASN A 54 10.881 0.242 3.612 1.00 0.30 C ATOM 815 C ASN A 54 10.087 1.415 3.066 1.00 0.39 C ATOM 816 O ASN A 54 10.629 2.513 2.986 1.00 0.68 O ATOM 817 CB ASN A 54 11.405 -0.669 2.489 1.00 0.45 C ATOM 818 CG ASN A 54 12.550 -0.090 1.652 1.00 0.87 C ATOM 819 OD1 ASN A 54 13.355 -0.835 1.105 1.00 1.38 O ATOM 820 ND2 ASN A 54 12.663 1.218 1.457 1.00 2.89 N ATOM 0 H ASN A 54 9.190 -0.846 4.201 1.00 0.40 H new ATOM 0 HA ASN A 54 11.736 0.668 4.137 1.00 0.30 H new ATOM 0 HB2 ASN A 54 11.740 -1.607 2.932 1.00 0.45 H new ATOM 0 HB3 ASN A 54 10.576 -0.909 1.823 1.00 0.45 H new ATOM 0 HD21 ASN A 54 13.408 1.583 0.863 1.00 2.89 H new ATOM 0 HD22 ASN A 54 12.005 1.859 1.901 1.00 2.89 H new ATOM 827 N LEU A 55 8.836 1.207 2.651 1.00 0.26 N ATOM 828 CA LEU A 55 8.116 2.244 1.904 1.00 0.26 C ATOM 829 C LEU A 55 8.051 3.544 2.702 1.00 0.31 C ATOM 830 O LEU A 55 8.134 4.634 2.144 1.00 0.36 O ATOM 831 CB LEU A 55 6.711 1.773 1.490 1.00 0.26 C ATOM 832 CG LEU A 55 6.736 0.417 0.775 1.00 0.33 C ATOM 833 CD1 LEU A 55 5.349 0.069 0.234 1.00 0.45 C ATOM 834 CD2 LEU A 55 7.750 0.460 -0.370 1.00 0.39 C ATOM 0 H LEU A 55 8.308 0.350 2.814 1.00 0.26 H new ATOM 0 HA LEU A 55 8.674 2.438 0.988 1.00 0.26 H new ATOM 0 HB2 LEU A 55 6.079 1.702 2.375 1.00 0.26 H new ATOM 0 HB3 LEU A 55 6.259 2.518 0.835 1.00 0.26 H new ATOM 0 HG LEU A 55 7.029 -0.352 1.489 1.00 0.33 H new ATOM 0 HD11 LEU A 55 5.387 -0.897 -0.270 1.00 0.45 H new ATOM 0 HD12 LEU A 55 4.638 0.020 1.059 1.00 0.45 H new ATOM 0 HD13 LEU A 55 5.032 0.835 -0.473 1.00 0.45 H new ATOM 0 HD21 LEU A 55 7.767 -0.505 -0.877 1.00 0.39 H new ATOM 0 HD22 LEU A 55 7.466 1.238 -1.079 1.00 0.39 H new ATOM 0 HD23 LEU A 55 8.741 0.677 0.029 1.00 0.39 H new ATOM 846 N THR A 56 7.915 3.408 4.020 1.00 0.32 N ATOM 847 CA THR A 56 7.929 4.495 4.988 1.00 0.37 C ATOM 848 C THR A 56 7.728 3.872 6.371 1.00 0.38 C ATOM 849 O THR A 56 7.461 2.673 6.480 1.00 0.36 O ATOM 850 CB THR A 56 6.889 5.583 4.631 1.00 0.40 C ATOM 851 OG1 THR A 56 6.624 6.438 5.729 1.00 0.51 O ATOM 852 CG2 THR A 56 5.555 5.009 4.169 1.00 0.33 C ATOM 0 H THR A 56 7.787 2.496 4.458 1.00 0.32 H new ATOM 0 HA THR A 56 8.882 5.023 4.979 1.00 0.37 H new ATOM 0 HB THR A 56 7.344 6.139 3.811 1.00 0.40 H new ATOM 0 HG1 THR A 56 5.964 7.113 5.466 1.00 0.51 H new ATOM 0 HG21 THR A 56 4.870 5.824 3.934 1.00 0.33 H new ATOM 0 HG22 THR A 56 5.710 4.398 3.280 1.00 0.33 H new ATOM 0 HG23 THR A 56 5.129 4.394 4.962 1.00 0.33 H new ATOM 860 N SER A 57 7.792 4.673 7.435 1.00 0.45 N ATOM 861 CA SER A 57 7.315 4.272 8.747 1.00 0.50 C ATOM 862 C SER A 57 5.850 3.838 8.677 1.00 0.49 C ATOM 863 O SER A 57 5.454 2.928 9.402 1.00 0.51 O ATOM 864 CB SER A 57 7.487 5.434 9.725 1.00 0.60 C ATOM 865 OG SER A 57 8.788 5.972 9.601 1.00 0.93 O ATOM 0 H SER A 57 8.177 5.617 7.405 1.00 0.45 H new ATOM 0 HA SER A 57 7.899 3.421 9.097 1.00 0.50 H new ATOM 0 HB2 SER A 57 6.743 6.205 9.523 1.00 0.60 H new ATOM 0 HB3 SER A 57 7.321 5.090 10.746 1.00 0.60 H new ATOM 0 HG SER A 57 8.895 6.718 10.228 1.00 0.93 H new ATOM 871 N TYR A 58 5.052 4.447 7.786 1.00 0.52 N ATOM 872 CA TYR A 58 3.666 4.023 7.584 1.00 0.57 C ATOM 873 C TYR A 58 3.581 2.592 7.053 1.00 0.55 C ATOM 874 O TYR A 58 2.590 1.895 7.260 1.00 0.68 O ATOM 875 CB TYR A 58 2.907 4.955 6.626 1.00 0.73 C ATOM 876 CG TYR A 58 1.873 5.850 7.275 1.00 0.81 C ATOM 877 CD1 TYR A 58 1.064 5.382 8.331 1.00 0.73 C ATOM 878 CD2 TYR A 58 1.711 7.161 6.796 1.00 1.03 C ATOM 879 CE1 TYR A 58 0.174 6.252 8.978 1.00 0.86 C ATOM 880 CE2 TYR A 58 0.792 8.024 7.409 1.00 1.16 C ATOM 881 CZ TYR A 58 0.043 7.585 8.522 1.00 1.07 C ATOM 882 OH TYR A 58 -0.759 8.477 9.163 1.00 1.22 O ATOM 0 H TYR A 58 5.344 5.229 7.200 1.00 0.52 H new ATOM 0 HA TYR A 58 3.197 4.070 8.567 1.00 0.57 H new ATOM 0 HB2 TYR A 58 3.631 5.582 6.107 1.00 0.73 H new ATOM 0 HB3 TYR A 58 2.412 4.346 5.869 1.00 0.73 H new ATOM 0 HD1 TYR A 58 1.130 4.350 8.643 1.00 0.73 H new ATOM 0 HD2 TYR A 58 2.295 7.504 5.955 1.00 1.03 H new ATOM 0 HE1 TYR A 58 -0.408 5.906 9.820 1.00 0.86 H new ATOM 0 HE2 TYR A 58 0.657 9.026 7.029 1.00 1.16 H new ATOM 0 HH TYR A 58 -0.719 9.342 8.704 1.00 1.22 H new ATOM 892 N GLY A 59 4.621 2.147 6.353 1.00 0.51 N ATOM 893 CA GLY A 59 4.689 0.794 5.860 1.00 0.51 C ATOM 894 C GLY A 59 5.008 -0.189 6.975 1.00 0.46 C ATOM 895 O GLY A 59 4.930 -1.380 6.733 1.00 0.48 O ATOM 0 H GLY A 59 5.432 2.719 6.118 1.00 0.51 H new ATOM 0 HA2 GLY A 59 3.739 0.526 5.398 1.00 0.51 H new ATOM 0 HA3 GLY A 59 5.452 0.726 5.084 1.00 0.51 H new ATOM 899 N ARG A 60 5.357 0.271 8.179 1.00 0.45 N ATOM 900 CA ARG A 60 5.731 -0.597 9.291 1.00 0.45 C ATOM 901 C ARG A 60 4.724 -0.552 10.432 1.00 0.47 C ATOM 902 O ARG A 60 4.732 -1.424 11.299 1.00 0.63 O ATOM 903 CB ARG A 60 7.124 -0.191 9.768 1.00 0.49 C ATOM 904 CG ARG A 60 7.724 -1.160 10.794 1.00 0.53 C ATOM 905 CD ARG A 60 9.204 -0.825 11.022 1.00 1.32 C ATOM 906 NE ARG A 60 9.609 -1.013 12.425 1.00 1.13 N ATOM 907 CZ ARG A 60 9.359 -0.147 13.417 1.00 1.82 C ATOM 908 NH1 ARG A 60 8.632 0.946 13.182 1.00 2.70 N ATOM 909 NH2 ARG A 60 9.836 -0.371 14.642 1.00 2.33 N ATOM 0 H ARG A 60 5.387 1.264 8.408 1.00 0.45 H new ATOM 0 HA ARG A 60 5.738 -1.630 8.943 1.00 0.45 H new ATOM 0 HB2 ARG A 60 7.790 -0.127 8.908 1.00 0.49 H new ATOM 0 HB3 ARG A 60 7.073 0.805 10.207 1.00 0.49 H new ATOM 0 HG2 ARG A 60 7.177 -1.092 11.735 1.00 0.53 H new ATOM 0 HG3 ARG A 60 7.624 -2.186 10.440 1.00 0.53 H new ATOM 0 HD2 ARG A 60 9.820 -1.455 10.381 1.00 1.32 H new ATOM 0 HD3 ARG A 60 9.390 0.208 10.728 1.00 1.32 H new ATOM 0 HE ARG A 60 10.118 -1.866 12.659 1.00 1.13 H new ATOM 0 HH11 ARG A 60 8.266 1.124 12.247 1.00 2.70 H new ATOM 0 HH12 ARG A 60 8.442 1.604 13.938 1.00 2.70 H new ATOM 0 HH21 ARG A 60 10.394 -1.204 14.828 1.00 2.33 H new ATOM 0 HH22 ARG A 60 9.643 0.291 15.393 1.00 2.33 H new ATOM 923 N THR A 61 3.876 0.472 10.452 1.00 0.40 N ATOM 924 CA THR A 61 2.652 0.490 11.247 1.00 0.54 C ATOM 925 C THR A 61 1.719 -0.645 10.805 1.00 0.69 C ATOM 926 O THR A 61 2.141 -1.548 10.089 1.00 1.12 O ATOM 927 CB THR A 61 2.016 1.887 11.130 1.00 0.51 C ATOM 928 OG1 THR A 61 2.256 2.426 9.856 1.00 0.83 O ATOM 929 CG2 THR A 61 2.687 2.810 12.137 1.00 0.88 C ATOM 0 H THR A 61 4.021 1.324 9.910 1.00 0.40 H new ATOM 0 HA THR A 61 2.864 0.310 12.301 1.00 0.54 H new ATOM 0 HB THR A 61 0.944 1.800 11.308 1.00 0.51 H new ATOM 0 HG1 THR A 61 2.176 1.720 9.182 1.00 0.83 H new ATOM 0 HG21 THR A 61 2.248 3.805 12.067 1.00 0.88 H new ATOM 0 HG22 THR A 61 2.540 2.418 13.144 1.00 0.88 H new ATOM 0 HG23 THR A 61 3.754 2.869 11.922 1.00 0.88 H new ATOM 937 N ASN A 62 0.458 -0.637 11.252 1.00 0.55 N ATOM 938 CA ASN A 62 -0.481 -1.730 10.994 1.00 0.59 C ATOM 939 C ASN A 62 -0.473 -2.146 9.521 1.00 0.58 C ATOM 940 O ASN A 62 -0.313 -1.301 8.641 1.00 0.56 O ATOM 941 CB ASN A 62 -1.903 -1.319 11.423 1.00 0.60 C ATOM 942 CG ASN A 62 -2.352 -2.107 12.645 1.00 0.92 C ATOM 943 OD1 ASN A 62 -1.778 -1.962 13.714 1.00 1.43 O ATOM 944 ND2 ASN A 62 -3.365 -2.953 12.514 1.00 2.05 N ATOM 0 H ASN A 62 0.062 0.126 11.801 1.00 0.55 H new ATOM 0 HA ASN A 62 -0.161 -2.590 11.583 1.00 0.59 H new ATOM 0 HB2 ASN A 62 -1.926 -0.252 11.645 1.00 0.60 H new ATOM 0 HB3 ASN A 62 -2.598 -1.488 10.601 1.00 0.60 H new ATOM 0 HD21 ASN A 62 -3.680 -3.499 13.316 1.00 2.05 H new ATOM 0 HD22 ASN A 62 -3.829 -3.057 11.612 1.00 2.05 H new ATOM 951 N GLU A 63 -0.728 -3.427 9.239 1.00 0.63 N ATOM 952 CA GLU A 63 -0.747 -3.951 7.872 1.00 0.65 C ATOM 953 C GLU A 63 -1.731 -3.160 7.000 1.00 0.59 C ATOM 954 O GLU A 63 -1.533 -3.001 5.800 1.00 0.62 O ATOM 955 CB GLU A 63 -1.104 -5.448 7.879 1.00 0.81 C ATOM 956 CG GLU A 63 -0.051 -6.301 8.588 1.00 1.71 C ATOM 957 CD GLU A 63 -0.619 -7.447 9.430 1.00 3.08 C ATOM 958 OE1 GLU A 63 -1.310 -8.327 8.869 1.00 3.24 O ATOM 959 OE2 GLU A 63 -0.302 -7.458 10.639 1.00 4.68 O ATOM 0 H GLU A 63 -0.927 -4.129 9.952 1.00 0.63 H new ATOM 0 HA GLU A 63 0.249 -3.836 7.444 1.00 0.65 H new ATOM 0 HB2 GLU A 63 -2.068 -5.585 8.369 1.00 0.81 H new ATOM 0 HB3 GLU A 63 -1.216 -5.796 6.852 1.00 0.81 H new ATOM 0 HG2 GLU A 63 0.624 -6.717 7.840 1.00 1.71 H new ATOM 0 HG3 GLU A 63 0.546 -5.656 9.232 1.00 1.71 H new ATOM 966 N ALA A 64 -2.792 -2.634 7.612 1.00 0.56 N ATOM 967 CA ALA A 64 -3.780 -1.797 6.952 1.00 0.55 C ATOM 968 C ALA A 64 -3.213 -0.455 6.486 1.00 0.46 C ATOM 969 O ALA A 64 -3.643 0.082 5.469 1.00 0.48 O ATOM 970 CB ALA A 64 -4.957 -1.612 7.906 1.00 0.63 C ATOM 0 H ALA A 64 -2.988 -2.784 8.602 1.00 0.56 H new ATOM 0 HA ALA A 64 -4.109 -2.295 6.040 1.00 0.55 H new ATOM 0 HB1 ALA A 64 -5.714 -0.986 7.433 1.00 0.63 H new ATOM 0 HB2 ALA A 64 -5.388 -2.584 8.145 1.00 0.63 H new ATOM 0 HB3 ALA A 64 -4.611 -1.133 8.822 1.00 0.63 H new ATOM 976 N GLU A 65 -2.283 0.127 7.239 1.00 0.40 N ATOM 977 CA GLU A 65 -1.628 1.370 6.861 1.00 0.33 C ATOM 978 C GLU A 65 -0.591 1.121 5.783 1.00 0.29 C ATOM 979 O GLU A 65 -0.509 1.894 4.837 1.00 0.34 O ATOM 980 CB GLU A 65 -0.982 2.040 8.067 1.00 0.35 C ATOM 981 CG GLU A 65 -2.016 2.157 9.182 1.00 0.45 C ATOM 982 CD GLU A 65 -1.780 3.420 9.994 1.00 0.71 C ATOM 983 OE1 GLU A 65 -2.366 4.448 9.583 1.00 1.45 O ATOM 984 OE2 GLU A 65 -0.999 3.352 10.967 1.00 1.89 O ATOM 0 H GLU A 65 -1.964 -0.253 8.130 1.00 0.40 H new ATOM 0 HA GLU A 65 -2.391 2.041 6.466 1.00 0.33 H new ATOM 0 HB2 GLU A 65 -0.125 1.458 8.407 1.00 0.35 H new ATOM 0 HB3 GLU A 65 -0.609 3.027 7.794 1.00 0.35 H new ATOM 0 HG2 GLU A 65 -3.019 2.173 8.756 1.00 0.45 H new ATOM 0 HG3 GLU A 65 -1.960 1.284 9.832 1.00 0.45 H new ATOM 991 N PHE A 66 0.169 0.035 5.912 1.00 0.29 N ATOM 992 CA PHE A 66 1.060 -0.470 4.884 1.00 0.29 C ATOM 993 C PHE A 66 0.327 -0.594 3.547 1.00 0.30 C ATOM 994 O PHE A 66 0.782 -0.082 2.532 1.00 0.29 O ATOM 995 CB PHE A 66 1.632 -1.800 5.385 1.00 0.36 C ATOM 996 CG PHE A 66 2.332 -2.615 4.329 1.00 0.39 C ATOM 997 CD1 PHE A 66 3.666 -2.338 4.005 1.00 0.37 C ATOM 998 CD2 PHE A 66 1.649 -3.649 3.665 1.00 0.47 C ATOM 999 CE1 PHE A 66 4.314 -3.056 2.996 1.00 0.40 C ATOM 1000 CE2 PHE A 66 2.312 -4.404 2.686 1.00 0.50 C ATOM 1001 CZ PHE A 66 3.650 -4.113 2.363 1.00 0.46 C ATOM 0 H PHE A 66 0.178 -0.530 6.761 1.00 0.29 H new ATOM 0 HA PHE A 66 1.884 0.219 4.699 1.00 0.29 H new ATOM 0 HB2 PHE A 66 2.333 -1.598 6.194 1.00 0.36 H new ATOM 0 HB3 PHE A 66 0.821 -2.394 5.807 1.00 0.36 H new ATOM 0 HD1 PHE A 66 4.198 -1.564 4.539 1.00 0.37 H new ATOM 0 HD2 PHE A 66 0.618 -3.861 3.908 1.00 0.47 H new ATOM 0 HE1 PHE A 66 5.322 -2.797 2.706 1.00 0.40 H new ATOM 0 HE2 PHE A 66 1.796 -5.207 2.181 1.00 0.50 H new ATOM 0 HZ PHE A 66 4.167 -4.707 1.624 1.00 0.46 H new ATOM 1011 N PHE A 67 -0.820 -1.261 3.529 1.00 0.34 N ATOM 1012 CA PHE A 67 -1.584 -1.443 2.308 1.00 0.35 C ATOM 1013 C PHE A 67 -2.115 -0.097 1.790 1.00 0.33 C ATOM 1014 O PHE A 67 -2.043 0.204 0.600 1.00 0.33 O ATOM 1015 CB PHE A 67 -2.726 -2.418 2.604 1.00 0.40 C ATOM 1016 CG PHE A 67 -3.572 -2.710 1.389 1.00 0.40 C ATOM 1017 CD1 PHE A 67 -4.661 -1.877 1.080 1.00 0.52 C ATOM 1018 CD2 PHE A 67 -3.243 -3.791 0.552 1.00 0.38 C ATOM 1019 CE1 PHE A 67 -5.412 -2.121 -0.084 1.00 0.60 C ATOM 1020 CE2 PHE A 67 -4.007 -4.043 -0.599 1.00 0.44 C ATOM 1021 CZ PHE A 67 -5.089 -3.207 -0.917 1.00 0.54 C ATOM 0 H PHE A 67 -1.242 -1.687 4.355 1.00 0.34 H new ATOM 0 HA PHE A 67 -0.948 -1.853 1.523 1.00 0.35 H new ATOM 0 HB2 PHE A 67 -2.312 -3.351 2.986 1.00 0.40 H new ATOM 0 HB3 PHE A 67 -3.357 -2.004 3.390 1.00 0.40 H new ATOM 0 HD1 PHE A 67 -4.919 -1.055 1.732 1.00 0.52 H new ATOM 0 HD2 PHE A 67 -2.404 -4.427 0.794 1.00 0.38 H new ATOM 0 HE1 PHE A 67 -6.238 -1.473 -0.338 1.00 0.60 H new ATOM 0 HE2 PHE A 67 -3.763 -4.878 -1.238 1.00 0.44 H new ATOM 0 HZ PHE A 67 -5.675 -3.398 -1.804 1.00 0.54 H new ATOM 1031 N ALA A 68 -2.693 0.716 2.674 1.00 0.34 N ATOM 1032 CA ALA A 68 -3.325 1.974 2.301 1.00 0.34 C ATOM 1033 C ALA A 68 -2.329 2.952 1.662 1.00 0.31 C ATOM 1034 O ALA A 68 -2.587 3.541 0.611 1.00 0.33 O ATOM 1035 CB ALA A 68 -3.963 2.547 3.563 1.00 0.35 C ATOM 0 H ALA A 68 -2.734 0.516 3.673 1.00 0.34 H new ATOM 0 HA ALA A 68 -4.085 1.804 1.538 1.00 0.34 H new ATOM 0 HB1 ALA A 68 -4.449 3.494 3.327 1.00 0.35 H new ATOM 0 HB2 ALA A 68 -4.703 1.845 3.948 1.00 0.35 H new ATOM 0 HB3 ALA A 68 -3.193 2.713 4.317 1.00 0.35 H new ATOM 1041 N GLU A 69 -1.178 3.148 2.301 1.00 0.30 N ATOM 1042 CA GLU A 69 -0.092 3.937 1.742 1.00 0.31 C ATOM 1043 C GLU A 69 0.417 3.308 0.446 1.00 0.30 C ATOM 1044 O GLU A 69 0.677 4.042 -0.504 1.00 0.31 O ATOM 1045 CB GLU A 69 0.988 4.222 2.801 1.00 0.52 C ATOM 1046 CG GLU A 69 2.118 3.187 2.906 1.00 1.32 C ATOM 1047 CD GLU A 69 3.172 3.373 1.812 1.00 2.57 C ATOM 1048 OE1 GLU A 69 3.650 4.522 1.682 1.00 3.30 O ATOM 1049 OE2 GLU A 69 3.483 2.379 1.125 1.00 3.58 O ATOM 0 H GLU A 69 -0.975 2.762 3.223 1.00 0.30 H new ATOM 0 HA GLU A 69 -0.461 4.922 1.455 1.00 0.31 H new ATOM 0 HB2 GLU A 69 1.432 5.194 2.586 1.00 0.52 H new ATOM 0 HB3 GLU A 69 0.503 4.301 3.774 1.00 0.52 H new ATOM 0 HG2 GLU A 69 2.593 3.267 3.884 1.00 1.32 H new ATOM 0 HG3 GLU A 69 1.698 2.184 2.837 1.00 1.32 H new ATOM 1056 N ALA A 70 0.480 1.976 0.353 1.00 0.32 N ATOM 1057 CA ALA A 70 0.861 1.325 -0.891 1.00 0.35 C ATOM 1058 C ALA A 70 -0.049 1.792 -2.024 1.00 0.37 C ATOM 1059 O ALA A 70 0.453 2.105 -3.091 1.00 0.39 O ATOM 1060 CB ALA A 70 0.879 -0.200 -0.755 1.00 0.40 C ATOM 0 H ALA A 70 0.273 1.337 1.121 1.00 0.32 H new ATOM 0 HA ALA A 70 1.882 1.618 -1.134 1.00 0.35 H new ATOM 0 HB1 ALA A 70 1.168 -0.647 -1.706 1.00 0.40 H new ATOM 0 HB2 ALA A 70 1.595 -0.488 0.014 1.00 0.40 H new ATOM 0 HB3 ALA A 70 -0.114 -0.552 -0.476 1.00 0.40 H new ATOM 1066 N PHE A 71 -1.363 1.901 -1.804 1.00 0.39 N ATOM 1067 CA PHE A 71 -2.306 2.487 -2.761 1.00 0.46 C ATOM 1068 C PHE A 71 -1.911 3.905 -3.163 1.00 0.43 C ATOM 1069 O PHE A 71 -1.860 4.212 -4.356 1.00 0.48 O ATOM 1070 CB PHE A 71 -3.728 2.450 -2.185 1.00 0.51 C ATOM 1071 CG PHE A 71 -4.670 1.547 -2.950 1.00 0.80 C ATOM 1072 CD1 PHE A 71 -4.588 0.154 -2.783 1.00 2.72 C ATOM 1073 CD2 PHE A 71 -5.636 2.095 -3.814 1.00 1.89 C ATOM 1074 CE1 PHE A 71 -5.455 -0.691 -3.496 1.00 3.56 C ATOM 1075 CE2 PHE A 71 -6.519 1.249 -4.506 1.00 2.15 C ATOM 1076 CZ PHE A 71 -6.421 -0.145 -4.357 1.00 2.64 C ATOM 0 H PHE A 71 -1.807 1.580 -0.944 1.00 0.39 H new ATOM 0 HA PHE A 71 -2.277 1.886 -3.670 1.00 0.46 H new ATOM 0 HB2 PHE A 71 -3.682 2.117 -1.148 1.00 0.51 H new ATOM 0 HB3 PHE A 71 -4.134 3.461 -2.178 1.00 0.51 H new ATOM 0 HD1 PHE A 71 -3.859 -0.267 -2.107 1.00 2.72 H new ATOM 0 HD2 PHE A 71 -5.699 3.165 -3.945 1.00 1.89 H new ATOM 0 HE1 PHE A 71 -5.378 -1.762 -3.382 1.00 3.56 H new ATOM 0 HE2 PHE A 71 -7.274 1.671 -5.153 1.00 2.15 H new ATOM 0 HZ PHE A 71 -7.088 -0.795 -4.904 1.00 2.64 H new ATOM 1086 N ARG A 72 -1.653 4.785 -2.193 1.00 0.39 N ATOM 1087 CA ARG A 72 -1.246 6.162 -2.473 1.00 0.39 C ATOM 1088 C ARG A 72 -0.075 6.156 -3.465 1.00 0.40 C ATOM 1089 O ARG A 72 -0.157 6.738 -4.545 1.00 0.46 O ATOM 1090 CB ARG A 72 -0.925 6.874 -1.146 1.00 0.37 C ATOM 1091 CG ARG A 72 -0.174 8.202 -1.310 1.00 0.44 C ATOM 1092 CD ARG A 72 0.154 8.784 0.072 1.00 0.60 C ATOM 1093 NE ARG A 72 1.423 9.531 0.068 1.00 0.85 N ATOM 1094 CZ ARG A 72 1.903 10.235 1.103 1.00 1.28 C ATOM 1095 NH1 ARG A 72 1.194 10.326 2.227 1.00 2.26 N ATOM 1096 NH2 ARG A 72 3.083 10.848 1.010 1.00 1.65 N ATOM 0 H ARG A 72 -1.720 4.565 -1.199 1.00 0.39 H new ATOM 0 HA ARG A 72 -2.052 6.723 -2.946 1.00 0.39 H new ATOM 0 HB2 ARG A 72 -1.857 7.060 -0.612 1.00 0.37 H new ATOM 0 HB3 ARG A 72 -0.329 6.207 -0.524 1.00 0.37 H new ATOM 0 HG2 ARG A 72 0.744 8.044 -1.876 1.00 0.44 H new ATOM 0 HG3 ARG A 72 -0.782 8.907 -1.877 1.00 0.44 H new ATOM 0 HD2 ARG A 72 -0.654 9.443 0.389 1.00 0.60 H new ATOM 0 HD3 ARG A 72 0.211 7.976 0.802 1.00 0.60 H new ATOM 0 HE ARG A 72 1.979 9.511 -0.787 1.00 0.85 H new ATOM 0 HH11 ARG A 72 0.289 9.861 2.298 1.00 2.26 H new ATOM 0 HH12 ARG A 72 1.556 10.861 3.016 1.00 2.26 H new ATOM 0 HH21 ARG A 72 3.625 10.783 0.148 1.00 1.65 H new ATOM 0 HH22 ARG A 72 3.444 11.382 1.800 1.00 1.65 H new ATOM 1110 N LEU A 73 1.003 5.474 -3.102 1.00 0.35 N ATOM 1111 CA LEU A 73 2.237 5.390 -3.867 1.00 0.34 C ATOM 1112 C LEU A 73 2.036 4.647 -5.177 1.00 0.36 C ATOM 1113 O LEU A 73 2.737 4.911 -6.147 1.00 0.46 O ATOM 1114 CB LEU A 73 3.298 4.713 -3.018 1.00 0.34 C ATOM 1115 CG LEU A 73 3.794 5.448 -1.753 1.00 0.32 C ATOM 1116 CD1 LEU A 73 5.218 5.980 -1.950 1.00 0.39 C ATOM 1117 CD2 LEU A 73 2.962 6.630 -1.254 1.00 0.34 C ATOM 0 H LEU A 73 1.042 4.944 -2.232 1.00 0.35 H new ATOM 0 HA LEU A 73 2.561 6.399 -4.123 1.00 0.34 H new ATOM 0 HB2 LEU A 73 2.909 3.743 -2.709 1.00 0.34 H new ATOM 0 HB3 LEU A 73 4.163 4.522 -3.654 1.00 0.34 H new ATOM 0 HG LEU A 73 3.716 4.665 -0.998 1.00 0.32 H new ATOM 0 HD11 LEU A 73 5.543 6.493 -1.045 1.00 0.39 H new ATOM 0 HD12 LEU A 73 5.892 5.149 -2.158 1.00 0.39 H new ATOM 0 HD13 LEU A 73 5.233 6.677 -2.788 1.00 0.39 H new ATOM 0 HD21 LEU A 73 3.425 7.050 -0.361 1.00 0.34 H new ATOM 0 HD22 LEU A 73 2.912 7.393 -2.030 1.00 0.34 H new ATOM 0 HD23 LEU A 73 1.955 6.290 -1.014 1.00 0.34 H new ATOM 1129 N MET A 74 1.080 3.723 -5.229 1.00 0.39 N ATOM 1130 CA MET A 74 0.814 2.934 -6.418 1.00 0.43 C ATOM 1131 C MET A 74 0.328 3.836 -7.542 1.00 0.44 C ATOM 1132 O MET A 74 0.615 3.589 -8.712 1.00 0.45 O ATOM 1133 CB MET A 74 -0.238 1.850 -6.147 1.00 0.57 C ATOM 1134 CG MET A 74 -0.227 0.831 -7.283 1.00 1.02 C ATOM 1135 SD MET A 74 -1.824 0.512 -8.088 1.00 1.73 S ATOM 1136 CE MET A 74 -1.997 1.981 -9.126 1.00 2.98 C ATOM 0 H MET A 74 0.469 3.503 -4.443 1.00 0.39 H new ATOM 0 HA MET A 74 1.745 2.447 -6.709 1.00 0.43 H new ATOM 0 HB2 MET A 74 -0.029 1.355 -5.199 1.00 0.57 H new ATOM 0 HB3 MET A 74 -1.226 2.302 -6.060 1.00 0.57 H new ATOM 0 HG2 MET A 74 0.478 1.171 -8.042 1.00 1.02 H new ATOM 0 HG3 MET A 74 0.155 -0.113 -6.893 1.00 1.02 H new ATOM 0 HE1 MET A 74 -2.878 1.877 -9.760 1.00 2.98 H new ATOM 0 HE2 MET A 74 -2.106 2.862 -8.494 1.00 2.98 H new ATOM 0 HE3 MET A 74 -1.111 2.091 -9.751 1.00 2.98 H new ATOM 1146 N HIS A 75 -0.458 4.864 -7.218 1.00 0.51 N ATOM 1147 CA HIS A 75 -0.960 5.734 -8.266 1.00 0.58 C ATOM 1148 C HIS A 75 0.024 6.859 -8.544 1.00 0.63 C ATOM 1149 O HIS A 75 0.133 7.195 -9.717 1.00 1.07 O ATOM 1150 CB HIS A 75 -2.379 6.241 -7.992 1.00 0.79 C ATOM 1151 CG HIS A 75 -2.470 7.244 -6.880 1.00 0.86 C ATOM 1152 ND1 HIS A 75 -2.106 8.578 -6.966 1.00 0.97 N ATOM 1153 CD2 HIS A 75 -2.837 6.965 -5.596 1.00 0.98 C ATOM 1154 CE1 HIS A 75 -2.206 9.096 -5.729 1.00 1.13 C ATOM 1155 NE2 HIS A 75 -2.679 8.147 -4.898 1.00 1.13 N ATOM 0 H HIS A 75 -0.749 5.104 -6.271 1.00 0.51 H new ATOM 0 HA HIS A 75 -1.044 5.137 -9.174 1.00 0.58 H new ATOM 0 HB2 HIS A 75 -2.775 6.689 -8.903 1.00 0.79 H new ATOM 0 HB3 HIS A 75 -3.017 5.390 -7.752 1.00 0.79 H new ATOM 0 HD1 HIS A 75 -1.817 9.074 -7.809 1.00 0.97 H new ATOM 0 HD2 HIS A 75 -3.180 6.018 -5.206 1.00 0.98 H new ATOM 0 HE1 HIS A 75 -1.949 10.107 -5.448 1.00 1.13 H new ATOM 1164 N SER A 76 0.653 7.436 -7.503 1.00 0.56 N ATOM 1165 CA SER A 76 1.498 8.632 -7.504 1.00 0.61 C ATOM 1166 C SER A 76 1.774 9.204 -8.886 1.00 0.63 C ATOM 1167 O SER A 76 2.448 8.605 -9.715 1.00 0.65 O ATOM 1168 CB SER A 76 2.783 8.378 -6.722 1.00 0.61 C ATOM 1169 OG SER A 76 2.450 8.396 -5.352 1.00 1.03 O ATOM 0 H SER A 76 0.573 7.041 -6.566 1.00 0.56 H new ATOM 0 HA SER A 76 0.926 9.409 -6.998 1.00 0.61 H new ATOM 0 HB2 SER A 76 3.218 7.418 -6.999 1.00 0.61 H new ATOM 0 HB3 SER A 76 3.527 9.142 -6.947 1.00 0.61 H new ATOM 0 HG SER A 76 3.109 8.931 -4.862 1.00 1.03 H new ATOM 1175 N THR A 77 1.236 10.401 -9.113 1.00 0.74 N ATOM 1176 CA THR A 77 1.365 11.150 -10.349 1.00 0.84 C ATOM 1177 C THR A 77 2.818 11.165 -10.808 1.00 0.79 C ATOM 1178 O THR A 77 3.113 10.911 -11.977 1.00 0.79 O ATOM 1179 CB THR A 77 0.830 12.563 -10.089 1.00 1.03 C ATOM 1180 OG1 THR A 77 1.241 12.993 -8.804 1.00 1.10 O ATOM 1181 CG2 THR A 77 -0.700 12.555 -10.096 1.00 1.16 C ATOM 0 H THR A 77 0.679 10.889 -8.411 1.00 0.74 H new ATOM 0 HA THR A 77 0.790 10.687 -11.151 1.00 0.84 H new ATOM 0 HB THR A 77 1.213 13.224 -10.867 1.00 1.03 H new ATOM 0 HG1 THR A 77 0.901 13.897 -8.637 1.00 1.10 H new ATOM 0 HG21 THR A 77 -1.070 13.563 -9.910 1.00 1.16 H new ATOM 0 HG22 THR A 77 -1.058 12.210 -11.066 1.00 1.16 H new ATOM 0 HG23 THR A 77 -1.064 11.886 -9.316 1.00 1.16 H new ATOM 1189 N ASP A 78 3.727 11.409 -9.864 1.00 0.77 N ATOM 1190 CA ASP A 78 5.135 11.159 -10.100 1.00 0.73 C ATOM 1191 C ASP A 78 5.355 9.657 -10.273 1.00 0.61 C ATOM 1192 O ASP A 78 5.336 8.884 -9.316 1.00 0.54 O ATOM 1193 CB ASP A 78 5.985 11.707 -8.956 1.00 0.76 C ATOM 1194 CG ASP A 78 7.416 11.212 -9.127 1.00 0.83 C ATOM 1195 OD1 ASP A 78 7.830 11.053 -10.300 1.00 1.73 O ATOM 1196 OD2 ASP A 78 8.042 10.890 -8.097 1.00 1.91 O ATOM 0 H ASP A 78 3.509 11.777 -8.938 1.00 0.77 H new ATOM 0 HA ASP A 78 5.443 11.674 -11.010 1.00 0.73 H new ATOM 0 HB2 ASP A 78 5.960 12.797 -8.956 1.00 0.76 H new ATOM 0 HB3 ASP A 78 5.584 11.379 -7.997 1.00 0.76 H new ATOM 1201 N HIS A 79 5.603 9.238 -11.513 1.00 0.61 N ATOM 1202 CA HIS A 79 5.879 7.840 -11.800 1.00 0.52 C ATOM 1203 C HIS A 79 7.071 7.340 -10.991 1.00 0.49 C ATOM 1204 O HIS A 79 7.090 6.168 -10.621 1.00 0.43 O ATOM 1205 CB HIS A 79 6.096 7.618 -13.299 1.00 0.61 C ATOM 1206 CG HIS A 79 4.887 7.916 -14.156 1.00 2.12 C ATOM 1207 ND1 HIS A 79 4.864 7.885 -15.538 1.00 3.28 N ATOM 1208 CD2 HIS A 79 3.640 8.273 -13.715 1.00 3.89 C ATOM 1209 CE1 HIS A 79 3.618 8.217 -15.931 1.00 4.86 C ATOM 1210 NE2 HIS A 79 2.859 8.456 -14.841 1.00 5.31 N ATOM 0 H HIS A 79 5.617 9.848 -12.330 1.00 0.61 H new ATOM 0 HA HIS A 79 5.007 7.259 -11.501 1.00 0.52 H new ATOM 0 HB2 HIS A 79 6.924 8.244 -13.630 1.00 0.61 H new ATOM 0 HB3 HIS A 79 6.395 6.582 -13.461 1.00 0.61 H new ATOM 0 HD2 HIS A 79 3.328 8.389 -12.688 1.00 3.89 H new ATOM 0 HE1 HIS A 79 3.281 8.281 -16.955 1.00 4.86 H new ATOM 0 HE2 HIS A 79 1.875 8.726 -14.847 1.00 5.31 H new ATOM 1219 N ALA A 80 8.059 8.190 -10.715 1.00 0.58 N ATOM 1220 CA ALA A 80 9.217 7.763 -9.954 1.00 0.62 C ATOM 1221 C ALA A 80 8.795 7.266 -8.582 1.00 0.55 C ATOM 1222 O ALA A 80 9.243 6.204 -8.173 1.00 0.51 O ATOM 1223 CB ALA A 80 10.210 8.899 -9.798 1.00 0.78 C ATOM 0 H ALA A 80 8.076 9.167 -11.006 1.00 0.58 H new ATOM 0 HA ALA A 80 9.696 6.950 -10.500 1.00 0.62 H new ATOM 0 HB1 ALA A 80 11.070 8.554 -9.224 1.00 0.78 H new ATOM 0 HB2 ALA A 80 10.540 9.231 -10.782 1.00 0.78 H new ATOM 0 HB3 ALA A 80 9.734 9.729 -9.276 1.00 0.78 H new ATOM 1229 N GLU A 81 7.936 8.001 -7.872 1.00 0.58 N ATOM 1230 CA GLU A 81 7.406 7.604 -6.575 1.00 0.54 C ATOM 1231 C GLU A 81 6.888 6.174 -6.612 1.00 0.44 C ATOM 1232 O GLU A 81 7.149 5.379 -5.708 1.00 0.42 O ATOM 1233 CB GLU A 81 6.322 8.584 -6.106 1.00 0.62 C ATOM 1234 CG GLU A 81 6.839 9.511 -5.000 1.00 0.89 C ATOM 1235 CD GLU A 81 5.742 10.450 -4.486 1.00 1.53 C ATOM 1236 OE1 GLU A 81 4.570 10.004 -4.442 1.00 2.25 O ATOM 1237 OE2 GLU A 81 6.083 11.590 -4.105 1.00 2.68 O ATOM 0 H GLU A 81 7.586 8.904 -8.192 1.00 0.58 H new ATOM 0 HA GLU A 81 8.219 7.638 -5.850 1.00 0.54 H new ATOM 0 HB2 GLU A 81 5.980 9.181 -6.951 1.00 0.62 H new ATOM 0 HB3 GLU A 81 5.460 8.026 -5.740 1.00 0.62 H new ATOM 0 HG2 GLU A 81 7.222 8.912 -4.173 1.00 0.89 H new ATOM 0 HG3 GLU A 81 7.673 10.100 -5.380 1.00 0.89 H new ATOM 1244 N ARG A 82 6.202 5.818 -7.693 1.00 0.38 N ATOM 1245 CA ARG A 82 5.687 4.461 -7.817 1.00 0.32 C ATOM 1246 C ARG A 82 6.868 3.499 -7.883 1.00 0.31 C ATOM 1247 O ARG A 82 6.894 2.478 -7.203 1.00 0.29 O ATOM 1248 CB ARG A 82 4.856 4.315 -9.090 1.00 0.31 C ATOM 1249 CG ARG A 82 3.678 5.279 -9.093 1.00 0.37 C ATOM 1250 CD ARG A 82 3.252 5.596 -10.526 1.00 0.43 C ATOM 1251 NE ARG A 82 2.003 4.923 -10.889 1.00 0.51 N ATOM 1252 CZ ARG A 82 1.891 3.703 -11.428 1.00 1.46 C ATOM 1253 NH1 ARG A 82 2.978 3.017 -11.784 1.00 3.06 N ATOM 1254 NH2 ARG A 82 0.686 3.170 -11.621 1.00 1.41 N ATOM 0 H ARG A 82 5.994 6.434 -8.479 1.00 0.38 H new ATOM 0 HA ARG A 82 5.054 4.239 -6.958 1.00 0.32 H new ATOM 0 HB2 ARG A 82 5.484 4.502 -9.961 1.00 0.31 H new ATOM 0 HB3 ARG A 82 4.491 3.291 -9.174 1.00 0.31 H new ATOM 0 HG2 ARG A 82 2.842 4.843 -8.546 1.00 0.37 H new ATOM 0 HG3 ARG A 82 3.952 6.199 -8.576 1.00 0.37 H new ATOM 0 HD2 ARG A 82 3.129 6.673 -10.638 1.00 0.43 H new ATOM 0 HD3 ARG A 82 4.041 5.292 -11.214 1.00 0.43 H new ATOM 0 HE ARG A 82 1.137 5.432 -10.715 1.00 0.51 H new ATOM 0 HH11 ARG A 82 3.904 3.421 -11.646 1.00 3.06 H new ATOM 0 HH12 ARG A 82 2.883 2.088 -12.194 1.00 3.06 H new ATOM 0 HH21 ARG A 82 -0.150 3.691 -11.358 1.00 1.41 H new ATOM 0 HH22 ARG A 82 0.599 2.240 -12.032 1.00 1.41 H new ATOM 1268 N LEU A 83 7.857 3.811 -8.722 1.00 0.35 N ATOM 1269 CA LEU A 83 9.076 3.024 -8.804 1.00 0.38 C ATOM 1270 C LEU A 83 9.901 3.064 -7.522 1.00 0.38 C ATOM 1271 O LEU A 83 10.712 2.163 -7.352 1.00 0.40 O ATOM 1272 CB LEU A 83 9.966 3.421 -9.985 1.00 0.45 C ATOM 1273 CG LEU A 83 9.532 2.865 -11.347 1.00 0.48 C ATOM 1274 CD1 LEU A 83 8.952 1.449 -11.293 1.00 0.46 C ATOM 1275 CD2 LEU A 83 8.502 3.768 -12.020 1.00 0.49 C ATOM 0 H LEU A 83 7.831 4.610 -9.356 1.00 0.35 H new ATOM 0 HA LEU A 83 8.726 2.003 -8.959 1.00 0.38 H new ATOM 0 HB2 LEU A 83 9.995 4.509 -10.047 1.00 0.45 H new ATOM 0 HB3 LEU A 83 10.983 3.086 -9.781 1.00 0.45 H new ATOM 0 HG LEU A 83 10.456 2.830 -11.925 1.00 0.48 H new ATOM 0 HD11 LEU A 83 8.671 1.132 -12.297 1.00 0.46 H new ATOM 0 HD12 LEU A 83 9.700 0.764 -10.893 1.00 0.46 H new ATOM 0 HD13 LEU A 83 8.072 1.441 -10.650 1.00 0.46 H new ATOM 0 HD21 LEU A 83 8.218 3.342 -12.982 1.00 0.49 H new ATOM 0 HD22 LEU A 83 7.620 3.850 -11.385 1.00 0.49 H new ATOM 0 HD23 LEU A 83 8.931 4.758 -12.174 1.00 0.49 H new ATOM 1287 N LYS A 84 9.736 4.019 -6.601 1.00 0.39 N ATOM 1288 CA LYS A 84 10.355 3.841 -5.291 1.00 0.39 C ATOM 1289 C LYS A 84 9.708 2.623 -4.655 1.00 0.33 C ATOM 1290 O LYS A 84 10.415 1.713 -4.238 1.00 0.39 O ATOM 1291 CB LYS A 84 10.253 5.072 -4.377 1.00 0.46 C ATOM 1292 CG LYS A 84 11.403 6.077 -4.568 1.00 0.61 C ATOM 1293 CD LYS A 84 10.990 7.282 -5.415 1.00 0.79 C ATOM 1294 CE LYS A 84 12.124 8.302 -5.567 1.00 0.88 C ATOM 1295 NZ LYS A 84 12.406 9.013 -4.301 1.00 1.60 N ATOM 0 H LYS A 84 9.206 4.881 -6.729 1.00 0.39 H new ATOM 0 HA LYS A 84 11.427 3.699 -5.427 1.00 0.39 H new ATOM 0 HB2 LYS A 84 9.305 5.577 -4.565 1.00 0.46 H new ATOM 0 HB3 LYS A 84 10.238 4.743 -3.338 1.00 0.46 H new ATOM 0 HG2 LYS A 84 11.746 6.422 -3.593 1.00 0.61 H new ATOM 0 HG3 LYS A 84 12.246 5.575 -5.043 1.00 0.61 H new ATOM 0 HD2 LYS A 84 10.677 6.940 -6.402 1.00 0.79 H new ATOM 0 HD3 LYS A 84 10.127 7.766 -4.957 1.00 0.79 H new ATOM 0 HE2 LYS A 84 13.026 7.793 -5.905 1.00 0.88 H new ATOM 0 HE3 LYS A 84 11.859 9.026 -6.338 1.00 0.88 H new ATOM 0 HZ1 LYS A 84 13.119 9.751 -4.469 1.00 1.60 H new ATOM 0 HZ2 LYS A 84 11.532 9.451 -3.947 1.00 1.60 H new ATOM 0 HZ3 LYS A 84 12.765 8.338 -3.596 1.00 1.60 H new ATOM 1309 N VAL A 85 8.375 2.559 -4.640 1.00 0.28 N ATOM 1310 CA VAL A 85 7.706 1.371 -4.126 1.00 0.23 C ATOM 1311 C VAL A 85 8.188 0.130 -4.842 1.00 0.24 C ATOM 1312 O VAL A 85 8.372 -0.879 -4.192 1.00 0.44 O ATOM 1313 CB VAL A 85 6.177 1.478 -4.173 1.00 0.27 C ATOM 1314 CG1 VAL A 85 5.479 0.231 -3.611 1.00 0.28 C ATOM 1315 CG2 VAL A 85 5.802 2.655 -3.288 1.00 0.44 C ATOM 0 H VAL A 85 7.754 3.298 -4.970 1.00 0.28 H new ATOM 0 HA VAL A 85 7.975 1.292 -3.073 1.00 0.23 H new ATOM 0 HB VAL A 85 5.863 1.592 -5.211 1.00 0.27 H new ATOM 0 HG11 VAL A 85 4.398 0.362 -3.669 1.00 0.28 H new ATOM 0 HG12 VAL A 85 5.771 -0.643 -4.194 1.00 0.28 H new ATOM 0 HG13 VAL A 85 5.772 0.088 -2.571 1.00 0.28 H new ATOM 0 HG21 VAL A 85 4.719 2.777 -3.285 1.00 0.44 H new ATOM 0 HG22 VAL A 85 6.149 2.471 -2.271 1.00 0.44 H new ATOM 0 HG23 VAL A 85 6.269 3.562 -3.672 1.00 0.44 H new ATOM 1325 N GLN A 86 8.382 0.144 -6.152 1.00 0.50 N ATOM 1326 CA GLN A 86 8.653 -1.111 -6.831 1.00 0.46 C ATOM 1327 C GLN A 86 10.101 -1.563 -6.635 1.00 0.48 C ATOM 1328 O GLN A 86 10.351 -2.716 -6.307 1.00 0.52 O ATOM 1329 CB GLN A 86 8.295 -0.946 -8.315 1.00 0.44 C ATOM 1330 CG GLN A 86 7.537 -2.160 -8.842 1.00 1.03 C ATOM 1331 CD GLN A 86 8.428 -3.285 -9.361 1.00 2.07 C ATOM 1332 OE1 GLN A 86 9.338 -3.049 -10.144 1.00 2.46 O ATOM 1333 NE2 GLN A 86 8.168 -4.530 -8.973 1.00 3.04 N ATOM 0 H GLN A 86 8.359 0.974 -6.745 1.00 0.50 H new ATOM 0 HA GLN A 86 8.038 -1.900 -6.398 1.00 0.46 H new ATOM 0 HB2 GLN A 86 7.688 -0.050 -8.447 1.00 0.44 H new ATOM 0 HB3 GLN A 86 9.205 -0.803 -8.897 1.00 0.44 H new ATOM 0 HG2 GLN A 86 6.905 -2.552 -8.045 1.00 1.03 H new ATOM 0 HG3 GLN A 86 6.874 -1.838 -9.645 1.00 1.03 H new ATOM 0 HE21 GLN A 86 7.406 -4.712 -8.320 1.00 3.04 H new ATOM 0 HE22 GLN A 86 8.730 -5.303 -9.329 1.00 3.04 H new ATOM 1342 N LYS A 87 11.069 -0.666 -6.829 1.00 0.50 N ATOM 1343 CA LYS A 87 12.481 -0.943 -6.588 1.00 0.55 C ATOM 1344 C LYS A 87 12.675 -1.451 -5.161 1.00 0.49 C ATOM 1345 O LYS A 87 13.379 -2.433 -4.951 1.00 0.54 O ATOM 1346 CB LYS A 87 13.319 0.317 -6.886 1.00 0.66 C ATOM 1347 CG LYS A 87 14.710 0.238 -6.234 1.00 1.02 C ATOM 1348 CD LYS A 87 15.652 1.374 -6.645 1.00 1.16 C ATOM 1349 CE LYS A 87 16.375 1.032 -7.951 1.00 1.97 C ATOM 1350 NZ LYS A 87 17.536 1.920 -8.182 1.00 2.31 N ATOM 0 H LYS A 87 10.890 0.282 -7.161 1.00 0.50 H new ATOM 0 HA LYS A 87 12.828 -1.729 -7.259 1.00 0.55 H new ATOM 0 HB2 LYS A 87 13.428 0.436 -7.964 1.00 0.66 H new ATOM 0 HB3 LYS A 87 12.794 1.199 -6.519 1.00 0.66 H new ATOM 0 HG2 LYS A 87 14.594 0.249 -5.150 1.00 1.02 H new ATOM 0 HG3 LYS A 87 15.170 -0.715 -6.496 1.00 1.02 H new ATOM 0 HD2 LYS A 87 15.085 2.297 -6.768 1.00 1.16 H new ATOM 0 HD3 LYS A 87 16.382 1.552 -5.855 1.00 1.16 H new ATOM 0 HE2 LYS A 87 16.710 -0.005 -7.921 1.00 1.97 H new ATOM 0 HE3 LYS A 87 15.679 1.118 -8.786 1.00 1.97 H new ATOM 0 HZ1 LYS A 87 18.001 1.659 -9.075 1.00 2.31 H new ATOM 0 HZ2 LYS A 87 17.213 2.907 -8.236 1.00 2.31 H new ATOM 0 HZ3 LYS A 87 18.212 1.819 -7.398 1.00 2.31 H new ATOM 1364 N ASN A 88 12.111 -0.750 -4.177 1.00 0.45 N ATOM 1365 CA ASN A 88 12.276 -1.121 -2.778 1.00 0.43 C ATOM 1366 C ASN A 88 11.472 -2.370 -2.442 1.00 0.57 C ATOM 1367 O ASN A 88 11.952 -3.220 -1.702 1.00 1.17 O ATOM 1368 CB ASN A 88 11.863 0.041 -1.869 1.00 0.41 C ATOM 1369 CG ASN A 88 12.961 1.095 -1.829 1.00 0.61 C ATOM 1370 OD1 ASN A 88 12.853 2.168 -2.410 1.00 1.32 O ATOM 1371 ND2 ASN A 88 14.065 0.791 -1.159 1.00 2.25 N ATOM 0 H ASN A 88 11.536 0.079 -4.327 1.00 0.45 H new ATOM 0 HA ASN A 88 13.329 -1.344 -2.609 1.00 0.43 H new ATOM 0 HB2 ASN A 88 10.936 0.485 -2.233 1.00 0.41 H new ATOM 0 HB3 ASN A 88 11.666 -0.328 -0.862 1.00 0.41 H new ATOM 0 HD21 ASN A 88 14.839 1.455 -1.123 1.00 2.25 H new ATOM 0 HD22 ASN A 88 14.140 -0.106 -0.680 1.00 2.25 H new ATOM 1378 N ALA A 89 10.251 -2.454 -2.961 1.00 0.33 N ATOM 1379 CA ALA A 89 9.271 -3.484 -2.666 1.00 0.31 C ATOM 1380 C ALA A 89 8.721 -4.075 -3.960 1.00 0.35 C ATOM 1381 O ALA A 89 7.579 -3.804 -4.354 1.00 0.36 O ATOM 1382 CB ALA A 89 8.109 -2.911 -1.861 1.00 0.33 C ATOM 0 H ALA A 89 9.905 -1.769 -3.632 1.00 0.33 H new ATOM 0 HA ALA A 89 9.769 -4.260 -2.084 1.00 0.31 H new ATOM 0 HB1 ALA A 89 7.387 -3.700 -1.652 1.00 0.33 H new ATOM 0 HB2 ALA A 89 8.483 -2.503 -0.922 1.00 0.33 H new ATOM 0 HB3 ALA A 89 7.625 -2.120 -2.433 1.00 0.33 H new ATOM 1388 N PRO A 90 9.503 -4.922 -4.630 1.00 0.45 N ATOM 1389 CA PRO A 90 9.090 -5.486 -5.896 1.00 0.55 C ATOM 1390 C PRO A 90 7.791 -6.277 -5.726 1.00 0.82 C ATOM 1391 O PRO A 90 6.957 -6.301 -6.633 1.00 2.02 O ATOM 1392 CB PRO A 90 10.280 -6.321 -6.379 1.00 0.59 C ATOM 1393 CG PRO A 90 11.098 -6.592 -5.113 1.00 0.58 C ATOM 1394 CD PRO A 90 10.828 -5.369 -4.242 1.00 0.49 C ATOM 0 HA PRO A 90 8.851 -4.734 -6.648 1.00 0.55 H new ATOM 0 HB2 PRO A 90 9.950 -7.250 -6.845 1.00 0.59 H new ATOM 0 HB3 PRO A 90 10.867 -5.782 -7.123 1.00 0.59 H new ATOM 0 HG2 PRO A 90 10.782 -7.512 -4.621 1.00 0.58 H new ATOM 0 HG3 PRO A 90 12.159 -6.698 -5.337 1.00 0.58 H new ATOM 0 HD2 PRO A 90 10.865 -5.622 -3.182 1.00 0.49 H new ATOM 0 HD3 PRO A 90 11.573 -4.591 -4.411 1.00 0.49 H new ATOM 1402 N LYS A 91 7.623 -6.902 -4.558 1.00 0.63 N ATOM 1403 CA LYS A 91 6.535 -7.807 -4.244 1.00 0.58 C ATOM 1404 C LYS A 91 5.269 -7.038 -3.873 1.00 0.49 C ATOM 1405 O LYS A 91 4.218 -7.304 -4.453 1.00 0.58 O ATOM 1406 CB LYS A 91 7.014 -8.753 -3.129 1.00 0.63 C ATOM 1407 CG LYS A 91 6.762 -10.215 -3.502 1.00 2.33 C ATOM 1408 CD LYS A 91 7.638 -11.135 -2.642 1.00 2.29 C ATOM 1409 CE LYS A 91 7.474 -12.610 -3.026 1.00 3.84 C ATOM 1410 NZ LYS A 91 7.882 -12.877 -4.424 1.00 5.15 N ATOM 0 H LYS A 91 8.272 -6.781 -3.780 1.00 0.63 H new ATOM 0 HA LYS A 91 6.265 -8.403 -5.116 1.00 0.58 H new ATOM 0 HB2 LYS A 91 8.078 -8.599 -2.949 1.00 0.63 H new ATOM 0 HB3 LYS A 91 6.496 -8.517 -2.200 1.00 0.63 H new ATOM 0 HG2 LYS A 91 5.710 -10.460 -3.356 1.00 2.33 H new ATOM 0 HG3 LYS A 91 6.982 -10.373 -4.558 1.00 2.33 H new ATOM 0 HD2 LYS A 91 8.683 -10.846 -2.752 1.00 2.29 H new ATOM 0 HD3 LYS A 91 7.379 -11.003 -1.591 1.00 2.29 H new ATOM 0 HE2 LYS A 91 8.069 -13.227 -2.352 1.00 3.84 H new ATOM 0 HE3 LYS A 91 6.433 -12.904 -2.891 1.00 3.84 H new ATOM 0 HZ1 LYS A 91 7.932 -13.904 -4.581 1.00 5.15 H new ATOM 0 HZ2 LYS A 91 7.185 -12.461 -5.074 1.00 5.15 H new ATOM 0 HZ3 LYS A 91 8.816 -12.454 -4.600 1.00 5.15 H new ATOM 1424 N THR A 92 5.331 -6.084 -2.936 1.00 0.38 N ATOM 1425 CA THR A 92 4.137 -5.325 -2.539 1.00 0.33 C ATOM 1426 C THR A 92 3.471 -4.695 -3.750 1.00 0.44 C ATOM 1427 O THR A 92 2.253 -4.723 -3.887 1.00 0.51 O ATOM 1428 CB THR A 92 4.492 -4.218 -1.549 1.00 0.24 C ATOM 1429 OG1 THR A 92 5.375 -4.758 -0.614 1.00 0.29 O ATOM 1430 CG2 THR A 92 3.289 -3.692 -0.760 1.00 0.36 C ATOM 0 H THR A 92 6.184 -5.821 -2.443 1.00 0.38 H new ATOM 0 HA THR A 92 3.452 -6.029 -2.066 1.00 0.33 H new ATOM 0 HB THR A 92 4.906 -3.391 -2.127 1.00 0.24 H new ATOM 0 HG1 THR A 92 5.389 -4.193 0.187 1.00 0.29 H new ATOM 0 HG21 THR A 92 3.616 -2.908 -0.077 1.00 0.36 H new ATOM 0 HG22 THR A 92 2.550 -3.286 -1.451 1.00 0.36 H new ATOM 0 HG23 THR A 92 2.843 -4.507 -0.190 1.00 0.36 H new ATOM 1438 N PHE A 93 4.270 -4.129 -4.650 1.00 0.49 N ATOM 1439 CA PHE A 93 3.723 -3.516 -5.845 1.00 0.62 C ATOM 1440 C PHE A 93 2.907 -4.497 -6.650 1.00 0.67 C ATOM 1441 O PHE A 93 1.800 -4.195 -7.088 1.00 0.76 O ATOM 1442 CB PHE A 93 4.870 -3.021 -6.700 1.00 0.73 C ATOM 1443 CG PHE A 93 4.477 -1.977 -7.720 1.00 0.93 C ATOM 1444 CD1 PHE A 93 4.044 -2.357 -9.003 1.00 1.98 C ATOM 1445 CD2 PHE A 93 4.620 -0.616 -7.402 1.00 1.66 C ATOM 1446 CE1 PHE A 93 3.769 -1.373 -9.968 1.00 2.16 C ATOM 1447 CE2 PHE A 93 4.335 0.365 -8.361 1.00 1.82 C ATOM 1448 CZ PHE A 93 3.914 -0.012 -9.647 1.00 1.46 C ATOM 0 H PHE A 93 5.286 -4.085 -4.572 1.00 0.49 H new ATOM 0 HA PHE A 93 3.070 -2.697 -5.544 1.00 0.62 H new ATOM 0 HB2 PHE A 93 5.640 -2.606 -6.050 1.00 0.73 H new ATOM 0 HB3 PHE A 93 5.315 -3.870 -7.219 1.00 0.73 H new ATOM 0 HD1 PHE A 93 3.923 -3.402 -9.246 1.00 1.98 H new ATOM 0 HD2 PHE A 93 4.950 -0.325 -6.416 1.00 1.66 H new ATOM 0 HE1 PHE A 93 3.446 -1.663 -10.957 1.00 2.16 H new ATOM 0 HE2 PHE A 93 4.439 1.411 -8.112 1.00 1.82 H new ATOM 0 HZ PHE A 93 3.702 0.744 -10.389 1.00 1.46 H new ATOM 1458 N GLN A 94 3.482 -5.677 -6.847 1.00 0.65 N ATOM 1459 CA GLN A 94 2.810 -6.722 -7.581 1.00 0.68 C ATOM 1460 C GLN A 94 1.450 -7.021 -6.938 1.00 0.61 C ATOM 1461 O GLN A 94 0.476 -7.299 -7.633 1.00 0.63 O ATOM 1462 CB GLN A 94 3.704 -7.967 -7.630 1.00 0.71 C ATOM 1463 CG GLN A 94 3.334 -8.825 -8.837 1.00 1.06 C ATOM 1464 CD GLN A 94 4.094 -10.149 -8.831 1.00 1.12 C ATOM 1465 OE1 GLN A 94 5.312 -10.184 -8.704 1.00 1.30 O ATOM 1466 NE2 GLN A 94 3.393 -11.269 -8.953 1.00 1.75 N ATOM 0 H GLN A 94 4.411 -5.926 -6.506 1.00 0.65 H new ATOM 0 HA GLN A 94 2.625 -6.399 -8.605 1.00 0.68 H new ATOM 0 HB2 GLN A 94 4.751 -7.671 -7.690 1.00 0.71 H new ATOM 0 HB3 GLN A 94 3.588 -8.545 -6.713 1.00 0.71 H new ATOM 0 HG2 GLN A 94 2.261 -9.019 -8.833 1.00 1.06 H new ATOM 0 HG3 GLN A 94 3.556 -8.280 -9.755 1.00 1.06 H new ATOM 0 HE21 GLN A 94 2.379 -11.227 -9.058 1.00 1.75 H new ATOM 0 HE22 GLN A 94 3.868 -12.172 -8.942 1.00 1.75 H new ATOM 1475 N PHE A 95 1.389 -6.948 -5.607 1.00 0.56 N ATOM 1476 CA PHE A 95 0.207 -7.276 -4.824 1.00 0.54 C ATOM 1477 C PHE A 95 -0.910 -6.274 -5.107 1.00 0.59 C ATOM 1478 O PHE A 95 -2.032 -6.654 -5.433 1.00 0.61 O ATOM 1479 CB PHE A 95 0.594 -7.295 -3.337 1.00 0.57 C ATOM 1480 CG PHE A 95 -0.404 -7.967 -2.427 1.00 0.62 C ATOM 1481 CD1 PHE A 95 -1.637 -7.345 -2.159 1.00 0.69 C ATOM 1482 CD2 PHE A 95 -0.082 -9.191 -1.813 1.00 0.87 C ATOM 1483 CE1 PHE A 95 -2.554 -7.954 -1.287 1.00 0.83 C ATOM 1484 CE2 PHE A 95 -0.995 -9.795 -0.932 1.00 1.01 C ATOM 1485 CZ PHE A 95 -2.229 -9.175 -0.676 1.00 0.93 C ATOM 0 H PHE A 95 2.180 -6.652 -5.035 1.00 0.56 H new ATOM 0 HA PHE A 95 -0.170 -8.261 -5.101 1.00 0.54 H new ATOM 0 HB2 PHE A 95 1.555 -7.800 -3.233 1.00 0.57 H new ATOM 0 HB3 PHE A 95 0.736 -6.268 -3.001 1.00 0.57 H new ATOM 0 HD1 PHE A 95 -1.878 -6.400 -2.623 1.00 0.69 H new ATOM 0 HD2 PHE A 95 0.866 -9.666 -2.019 1.00 0.87 H new ATOM 0 HE1 PHE A 95 -3.506 -7.484 -1.087 1.00 0.83 H new ATOM 0 HE2 PHE A 95 -0.749 -10.732 -0.454 1.00 1.01 H new ATOM 0 HZ PHE A 95 -2.934 -9.642 -0.003 1.00 0.93 H new ATOM 1495 N ILE A 96 -0.620 -4.980 -4.962 1.00 0.71 N ATOM 1496 CA ILE A 96 -1.599 -3.936 -5.223 1.00 0.81 C ATOM 1497 C ILE A 96 -2.075 -4.024 -6.673 1.00 0.77 C ATOM 1498 O ILE A 96 -3.265 -3.895 -6.935 1.00 0.85 O ATOM 1499 CB ILE A 96 -1.019 -2.550 -4.890 1.00 0.97 C ATOM 1500 CG1 ILE A 96 -0.434 -2.428 -3.478 1.00 1.46 C ATOM 1501 CG2 ILE A 96 -2.088 -1.476 -5.112 1.00 0.98 C ATOM 1502 CD1 ILE A 96 -1.458 -2.753 -2.404 1.00 0.89 C ATOM 0 H ILE A 96 0.292 -4.634 -4.663 1.00 0.71 H new ATOM 0 HA ILE A 96 -2.464 -4.083 -4.576 1.00 0.81 H new ATOM 0 HB ILE A 96 -0.178 -2.405 -5.568 1.00 0.97 H new ATOM 0 HG12 ILE A 96 0.419 -3.100 -3.380 1.00 1.46 H new ATOM 0 HG13 ILE A 96 -0.061 -1.415 -3.327 1.00 1.46 H new ATOM 0 HG21 ILE A 96 -1.674 -0.496 -4.875 1.00 0.98 H new ATOM 0 HG22 ILE A 96 -2.409 -1.492 -6.153 1.00 0.98 H new ATOM 0 HG23 ILE A 96 -2.943 -1.674 -4.466 1.00 0.98 H new ATOM 0 HD11 ILE A 96 -0.998 -2.653 -1.421 1.00 0.89 H new ATOM 0 HD12 ILE A 96 -2.299 -2.064 -2.483 1.00 0.89 H new ATOM 0 HD13 ILE A 96 -1.812 -3.775 -2.537 1.00 0.89 H new ATOM 1514 N ASN A 97 -1.162 -4.254 -7.617 1.00 0.70 N ATOM 1515 CA ASN A 97 -1.524 -4.398 -9.022 1.00 0.66 C ATOM 1516 C ASN A 97 -2.518 -5.541 -9.225 1.00 0.64 C ATOM 1517 O ASN A 97 -3.380 -5.443 -10.093 1.00 0.72 O ATOM 1518 CB ASN A 97 -0.275 -4.626 -9.882 1.00 0.65 C ATOM 1519 CG ASN A 97 0.350 -3.331 -10.382 1.00 1.51 C ATOM 1520 OD1 ASN A 97 0.070 -2.242 -9.896 1.00 2.29 O ATOM 1521 ND2 ASN A 97 1.194 -3.423 -11.400 1.00 2.35 N ATOM 0 H ASN A 97 -0.163 -4.344 -7.430 1.00 0.70 H new ATOM 0 HA ASN A 97 -2.003 -3.471 -9.336 1.00 0.66 H new ATOM 0 HB2 ASN A 97 0.463 -5.178 -9.301 1.00 0.65 H new ATOM 0 HB3 ASN A 97 -0.538 -5.249 -10.737 1.00 0.65 H new ATOM 0 HD21 ASN A 97 1.619 -2.581 -11.788 1.00 2.35 H new ATOM 0 HD22 ASN A 97 1.419 -4.336 -11.795 1.00 2.35 H new ATOM 1528 N ASP A 98 -2.377 -6.627 -8.459 1.00 0.60 N ATOM 1529 CA ASP A 98 -3.282 -7.775 -8.502 1.00 0.66 C ATOM 1530 C ASP A 98 -4.707 -7.308 -8.199 1.00 0.81 C ATOM 1531 O ASP A 98 -5.645 -7.540 -8.962 1.00 1.01 O ATOM 1532 CB ASP A 98 -2.823 -8.832 -7.473 1.00 0.66 C ATOM 1533 CG ASP A 98 -2.798 -10.263 -8.009 1.00 0.86 C ATOM 1534 OD1 ASP A 98 -3.459 -10.523 -9.036 1.00 2.01 O ATOM 1535 OD2 ASP A 98 -2.094 -11.086 -7.377 1.00 1.76 O ATOM 0 H ASP A 98 -1.620 -6.733 -7.783 1.00 0.60 H new ATOM 0 HA ASP A 98 -3.265 -8.226 -9.494 1.00 0.66 H new ATOM 0 HB2 ASP A 98 -1.825 -8.571 -7.122 1.00 0.66 H new ATOM 0 HB3 ASP A 98 -3.486 -8.792 -6.608 1.00 0.66 H new