USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=14 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 Single : A 16 HIS : no HE2:sc= 0.227 K(o=0.23,f=-3.4!) USER MOD Single : A 20 HIS : no HD1:sc= -2.83! K(o=-2.8!,f=-1.4) USER MOD Single : A 49 LYS NZ :NH3+ 178:sc= 0.683 (180deg=0.681) USER MOD Single : A 53 SER OG : rot 47:sc= 0.516 USER MOD Single : A 54 ASN : amide:sc= -0.107 K(o=-0.11,f=-0.74) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.237 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 145:sc= 0.977 USER MOD Single : A 62 ASN : amide:sc= -0.15 X(o=-0.15,f=-0.45) USER MOD Single : A 74 MET CE :methyl 162:sc=-0.00402 (180deg=-0.271) USER MOD Single : A 75 HIS : no HE2:sc= -2.85 K(o=-2.8,f=-5.6) USER MOD Single : A 76 SER OG : rot -161:sc= 0.345 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0518 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 84 LYS NZ :NH3+ -170:sc=-0.00524 (180deg=-0.0956) USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 ASN : amide:sc= -0.103 K(o=-0.1,f=-1.8!) USER MOD Single : A 91 LYS NZ :NH3+ -172:sc= 1 (180deg=0.926) USER MOD Single : A 92 THR OG1 : rot -158:sc= -0.719 USER MOD Single : A 94 GLN : amide:sc= 0.618 K(o=0.62,f=0) USER MOD Single : A 97 ASN : amide:sc= -0.0708 K(o=-0.071,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.811 11.410 1.253 1.00 0.87 N ATOM 184 CA PHE A 14 -7.913 10.897 0.456 1.00 0.94 C ATOM 185 C PHE A 14 -7.500 9.622 -0.280 1.00 0.84 C ATOM 186 O PHE A 14 -8.162 8.593 -0.185 1.00 1.01 O ATOM 187 CB PHE A 14 -8.410 11.988 -0.505 1.00 0.95 C ATOM 188 CG PHE A 14 -9.896 11.904 -0.785 1.00 1.19 C ATOM 189 CD1 PHE A 14 -10.802 12.243 0.235 1.00 1.63 C ATOM 190 CD2 PHE A 14 -10.378 11.513 -2.049 1.00 2.53 C ATOM 191 CE1 PHE A 14 -12.186 12.186 0.000 1.00 1.96 C ATOM 192 CE2 PHE A 14 -11.764 11.466 -2.286 1.00 2.85 C ATOM 193 CZ PHE A 14 -12.668 11.797 -1.261 1.00 2.07 C ATOM 0 HA PHE A 14 -8.741 10.628 1.112 1.00 0.94 H new ATOM 0 HB2 PHE A 14 -8.181 12.967 -0.083 1.00 0.95 H new ATOM 0 HB3 PHE A 14 -7.865 11.911 -1.446 1.00 0.95 H new ATOM 0 HD1 PHE A 14 -10.433 12.548 1.203 1.00 1.63 H new ATOM 0 HD2 PHE A 14 -9.685 11.250 -2.835 1.00 2.53 H new ATOM 0 HE1 PHE A 14 -12.879 12.441 0.788 1.00 1.96 H new ATOM 0 HE2 PHE A 14 -12.135 11.175 -3.258 1.00 2.85 H new ATOM 0 HZ PHE A 14 -13.732 11.752 -1.443 1.00 2.07 H new ATOM 203 N ILE A 15 -6.389 9.664 -1.017 1.00 0.60 N ATOM 204 CA ILE A 15 -5.931 8.500 -1.775 1.00 0.59 C ATOM 205 C ILE A 15 -5.479 7.351 -0.858 1.00 0.56 C ATOM 206 O ILE A 15 -5.688 6.183 -1.186 1.00 0.61 O ATOM 207 CB ILE A 15 -4.850 8.887 -2.784 1.00 0.49 C ATOM 208 CG1 ILE A 15 -3.571 9.250 -2.027 1.00 0.33 C ATOM 209 CG2 ILE A 15 -5.354 10.005 -3.703 1.00 0.56 C ATOM 210 CD1 ILE A 15 -2.664 10.291 -2.667 1.00 0.43 C ATOM 0 H ILE A 15 -5.793 10.487 -1.105 1.00 0.60 H new ATOM 0 HA ILE A 15 -6.785 8.125 -2.339 1.00 0.59 H new ATOM 0 HB ILE A 15 -4.614 8.047 -3.438 1.00 0.49 H new ATOM 0 HG12 ILE A 15 -3.853 9.608 -1.037 1.00 0.33 H new ATOM 0 HG13 ILE A 15 -2.992 8.338 -1.883 1.00 0.33 H new ATOM 0 HG21 ILE A 15 -4.573 10.270 -4.416 1.00 0.56 H new ATOM 0 HG22 ILE A 15 -6.237 9.662 -4.243 1.00 0.56 H new ATOM 0 HG23 ILE A 15 -5.611 10.879 -3.105 1.00 0.56 H new ATOM 0 HD11 ILE A 15 -1.795 10.457 -2.031 1.00 0.43 H new ATOM 0 HD12 ILE A 15 -2.336 9.936 -3.644 1.00 0.43 H new ATOM 0 HD13 ILE A 15 -3.211 11.227 -2.785 1.00 0.43 H new ATOM 222 N HIS A 16 -4.851 7.659 0.282 1.00 0.52 N ATOM 223 CA HIS A 16 -4.442 6.666 1.270 1.00 0.51 C ATOM 224 C HIS A 16 -5.699 5.901 1.691 1.00 0.68 C ATOM 225 O HIS A 16 -5.765 4.674 1.670 1.00 0.64 O ATOM 226 CB HIS A 16 -3.785 7.413 2.448 1.00 0.61 C ATOM 227 CG HIS A 16 -3.388 6.611 3.668 1.00 0.66 C ATOM 228 ND1 HIS A 16 -2.134 6.627 4.242 1.00 0.75 N ATOM 229 CD2 HIS A 16 -4.214 5.914 4.506 1.00 0.84 C ATOM 230 CE1 HIS A 16 -2.186 5.942 5.397 1.00 0.83 C ATOM 231 NE2 HIS A 16 -3.442 5.492 5.579 1.00 0.87 N ATOM 0 H HIS A 16 -4.612 8.616 0.543 1.00 0.52 H new ATOM 0 HA HIS A 16 -3.716 5.952 0.881 1.00 0.51 H new ATOM 0 HB2 HIS A 16 -2.891 7.910 2.071 1.00 0.61 H new ATOM 0 HB3 HIS A 16 -4.472 8.195 2.772 1.00 0.61 H new ATOM 0 HD1 HIS A 16 -1.307 7.082 3.855 1.00 0.75 H new ATOM 0 HD2 HIS A 16 -5.268 5.727 4.360 1.00 0.84 H new ATOM 0 HE1 HIS A 16 -1.356 5.779 6.069 1.00 0.83 H new ATOM 240 N GLU A 17 -6.711 6.651 2.113 1.00 0.86 N ATOM 241 CA GLU A 17 -7.958 6.143 2.649 1.00 0.92 C ATOM 242 C GLU A 17 -8.737 5.376 1.592 1.00 0.95 C ATOM 243 O GLU A 17 -9.363 4.387 1.945 1.00 1.00 O ATOM 244 CB GLU A 17 -8.760 7.288 3.272 1.00 0.90 C ATOM 245 CG GLU A 17 -8.068 7.660 4.590 1.00 0.94 C ATOM 246 CD GLU A 17 -8.592 8.950 5.213 1.00 1.17 C ATOM 247 OE1 GLU A 17 -9.824 9.142 5.245 1.00 2.36 O ATOM 248 OE2 GLU A 17 -7.737 9.694 5.750 1.00 2.01 O ATOM 0 H GLU A 17 -6.679 7.670 2.088 1.00 0.86 H new ATOM 0 HA GLU A 17 -7.746 5.426 3.442 1.00 0.92 H new ATOM 0 HB2 GLU A 17 -8.793 8.145 2.599 1.00 0.90 H new ATOM 0 HB3 GLU A 17 -9.791 6.983 3.451 1.00 0.90 H new ATOM 0 HG2 GLU A 17 -8.198 6.844 5.301 1.00 0.94 H new ATOM 0 HG3 GLU A 17 -6.997 7.761 4.412 1.00 0.94 H new ATOM 255 N PHE A 18 -8.648 5.744 0.312 1.00 0.93 N ATOM 256 CA PHE A 18 -9.149 4.909 -0.776 1.00 0.96 C ATOM 257 C PHE A 18 -8.541 3.522 -0.692 1.00 0.79 C ATOM 258 O PHE A 18 -9.277 2.539 -0.655 1.00 0.78 O ATOM 259 CB PHE A 18 -8.838 5.542 -2.142 1.00 1.05 C ATOM 260 CG PHE A 18 -10.012 6.214 -2.812 1.00 0.95 C ATOM 261 CD1 PHE A 18 -11.102 5.433 -3.240 1.00 1.97 C ATOM 262 CD2 PHE A 18 -9.997 7.597 -3.067 1.00 2.38 C ATOM 263 CE1 PHE A 18 -12.173 6.033 -3.922 1.00 1.93 C ATOM 264 CE2 PHE A 18 -11.061 8.192 -3.764 1.00 2.91 C ATOM 265 CZ PHE A 18 -12.150 7.413 -4.189 1.00 1.89 C ATOM 0 H PHE A 18 -8.230 6.622 0.005 1.00 0.93 H new ATOM 0 HA PHE A 18 -10.231 4.830 -0.675 1.00 0.96 H new ATOM 0 HB2 PHE A 18 -8.042 6.276 -2.014 1.00 1.05 H new ATOM 0 HB3 PHE A 18 -8.453 4.768 -2.806 1.00 1.05 H new ATOM 0 HD1 PHE A 18 -11.115 4.371 -3.044 1.00 1.97 H new ATOM 0 HD2 PHE A 18 -9.168 8.201 -2.727 1.00 2.38 H new ATOM 0 HE1 PHE A 18 -13.014 5.435 -4.241 1.00 1.93 H new ATOM 0 HE2 PHE A 18 -11.042 9.251 -3.974 1.00 2.91 H new ATOM 0 HZ PHE A 18 -12.969 7.874 -4.721 1.00 1.89 H new ATOM 275 N GLY A 19 -7.209 3.434 -0.642 1.00 0.69 N ATOM 276 CA GLY A 19 -6.553 2.143 -0.492 1.00 0.61 C ATOM 277 C GLY A 19 -7.164 1.355 0.663 1.00 0.57 C ATOM 278 O GLY A 19 -7.522 0.188 0.523 1.00 0.54 O ATOM 0 H GLY A 19 -6.576 4.232 -0.703 1.00 0.69 H new ATOM 0 HA2 GLY A 19 -6.646 1.573 -1.416 1.00 0.61 H new ATOM 0 HA3 GLY A 19 -5.488 2.290 -0.314 1.00 0.61 H new ATOM 282 N HIS A 20 -7.324 2.010 1.810 1.00 0.58 N ATOM 283 CA HIS A 20 -7.865 1.374 2.992 1.00 0.55 C ATOM 284 C HIS A 20 -9.294 0.890 2.777 1.00 0.55 C ATOM 285 O HIS A 20 -9.631 -0.206 3.200 1.00 0.47 O ATOM 286 CB HIS A 20 -7.771 2.353 4.166 1.00 0.67 C ATOM 287 CG HIS A 20 -7.745 1.676 5.507 1.00 0.77 C ATOM 288 ND1 HIS A 20 -6.741 1.803 6.445 1.00 0.67 N ATOM 289 CD2 HIS A 20 -8.696 0.830 6.004 1.00 1.81 C ATOM 290 CE1 HIS A 20 -7.099 1.071 7.513 1.00 1.09 C ATOM 291 NE2 HIS A 20 -8.280 0.462 7.269 1.00 1.99 N ATOM 0 H HIS A 20 -7.081 2.992 1.939 1.00 0.58 H new ATOM 0 HA HIS A 20 -7.277 0.484 3.216 1.00 0.55 H new ATOM 0 HB2 HIS A 20 -6.870 2.957 4.055 1.00 0.67 H new ATOM 0 HB3 HIS A 20 -8.620 3.036 4.129 1.00 0.67 H new ATOM 0 HD2 HIS A 20 -9.599 0.511 5.504 1.00 1.81 H new ATOM 0 HE1 HIS A 20 -6.530 0.983 8.427 1.00 1.09 H new ATOM 0 HE2 HIS A 20 -8.777 -0.160 7.907 1.00 1.99 H new ATOM 300 N ALA A 21 -10.149 1.692 2.151 1.00 0.68 N ATOM 301 CA ALA A 21 -11.536 1.334 1.919 1.00 0.72 C ATOM 302 C ALA A 21 -11.593 0.090 1.039 1.00 0.69 C ATOM 303 O ALA A 21 -12.489 -0.738 1.177 1.00 0.70 O ATOM 304 CB ALA A 21 -12.271 2.515 1.279 1.00 0.91 C ATOM 0 H ALA A 21 -9.894 2.611 1.790 1.00 0.68 H new ATOM 0 HA ALA A 21 -12.031 1.106 2.863 1.00 0.72 H new ATOM 0 HB1 ALA A 21 -13.313 2.244 1.105 1.00 0.91 H new ATOM 0 HB2 ALA A 21 -12.226 3.376 1.946 1.00 0.91 H new ATOM 0 HB3 ALA A 21 -11.798 2.766 0.330 1.00 0.91 H new ATOM 310 N VAL A 22 -10.625 -0.071 0.136 1.00 0.69 N ATOM 311 CA VAL A 22 -10.604 -1.277 -0.679 1.00 0.72 C ATOM 312 C VAL A 22 -10.206 -2.492 0.150 1.00 0.61 C ATOM 313 O VAL A 22 -10.824 -3.551 0.031 1.00 0.66 O ATOM 314 CB VAL A 22 -9.751 -1.061 -1.941 1.00 0.84 C ATOM 315 CG1 VAL A 22 -9.657 -2.330 -2.794 1.00 0.92 C ATOM 316 CG2 VAL A 22 -10.377 0.040 -2.809 1.00 1.00 C ATOM 0 H VAL A 22 -9.873 0.594 -0.043 1.00 0.69 H new ATOM 0 HA VAL A 22 -11.611 -1.493 -1.036 1.00 0.72 H new ATOM 0 HB VAL A 22 -8.752 -0.782 -1.606 1.00 0.84 H new ATOM 0 HG11 VAL A 22 -9.046 -2.132 -3.675 1.00 0.92 H new ATOM 0 HG12 VAL A 22 -9.202 -3.129 -2.209 1.00 0.92 H new ATOM 0 HG13 VAL A 22 -10.656 -2.633 -3.107 1.00 0.92 H new ATOM 0 HG21 VAL A 22 -9.769 0.189 -3.701 1.00 1.00 H new ATOM 0 HG22 VAL A 22 -11.385 -0.256 -3.101 1.00 1.00 H new ATOM 0 HG23 VAL A 22 -10.422 0.969 -2.241 1.00 1.00 H new ATOM 326 N ASP A 23 -9.229 -2.335 1.036 1.00 0.54 N ATOM 327 CA ASP A 23 -8.870 -3.368 2.001 1.00 0.50 C ATOM 328 C ASP A 23 -10.064 -3.728 2.888 1.00 0.45 C ATOM 329 O ASP A 23 -10.226 -4.863 3.325 1.00 0.47 O ATOM 330 CB ASP A 23 -7.698 -2.855 2.842 1.00 0.57 C ATOM 331 CG ASP A 23 -6.844 -3.958 3.466 1.00 0.73 C ATOM 332 OD1 ASP A 23 -7.299 -5.123 3.529 1.00 1.81 O ATOM 333 OD2 ASP A 23 -5.732 -3.587 3.898 1.00 1.97 O ATOM 0 H ASP A 23 -8.664 -1.489 1.106 1.00 0.54 H new ATOM 0 HA ASP A 23 -8.577 -4.277 1.476 1.00 0.50 H new ATOM 0 HB2 ASP A 23 -7.062 -2.230 2.215 1.00 0.57 H new ATOM 0 HB3 ASP A 23 -8.087 -2.219 3.637 1.00 0.57 H new ATOM 692 N ASP A 46 3.113 -11.568 4.924 1.00 1.09 N ATOM 693 CA ASP A 46 4.520 -11.783 4.578 1.00 0.88 C ATOM 694 C ASP A 46 5.087 -10.548 3.879 1.00 0.71 C ATOM 695 O ASP A 46 6.112 -9.994 4.265 1.00 0.68 O ATOM 696 CB ASP A 46 4.619 -13.017 3.681 1.00 0.80 C ATOM 697 CG ASP A 46 6.068 -13.334 3.327 1.00 1.08 C ATOM 698 OD1 ASP A 46 6.881 -13.405 4.271 1.00 2.38 O ATOM 699 OD2 ASP A 46 6.332 -13.476 2.111 1.00 1.82 O ATOM 0 HA ASP A 46 5.107 -11.948 5.482 1.00 0.88 H new ATOM 0 HB2 ASP A 46 4.171 -13.873 4.186 1.00 0.80 H new ATOM 0 HB3 ASP A 46 4.048 -12.851 2.768 1.00 0.80 H new ATOM 704 N ILE A 47 4.357 -10.055 2.879 1.00 0.64 N ATOM 705 CA ILE A 47 4.674 -8.839 2.140 1.00 0.51 C ATOM 706 C ILE A 47 4.905 -7.682 3.114 1.00 0.51 C ATOM 707 O ILE A 47 5.921 -6.997 3.050 1.00 0.48 O ATOM 708 CB ILE A 47 3.519 -8.561 1.163 1.00 0.52 C ATOM 709 CG1 ILE A 47 3.376 -9.686 0.129 1.00 0.53 C ATOM 710 CG2 ILE A 47 3.635 -7.196 0.487 1.00 0.47 C ATOM 711 CD1 ILE A 47 4.224 -9.454 -1.111 1.00 0.51 C ATOM 0 H ILE A 47 3.503 -10.507 2.553 1.00 0.64 H new ATOM 0 HA ILE A 47 5.594 -8.955 1.568 1.00 0.51 H new ATOM 0 HB ILE A 47 2.608 -8.536 1.761 1.00 0.52 H new ATOM 0 HG12 ILE A 47 3.661 -10.633 0.587 1.00 0.53 H new ATOM 0 HG13 ILE A 47 2.330 -9.775 -0.163 1.00 0.53 H new ATOM 0 HG21 ILE A 47 2.794 -7.053 -0.191 1.00 0.47 H new ATOM 0 HG22 ILE A 47 3.627 -6.413 1.245 1.00 0.47 H new ATOM 0 HG23 ILE A 47 4.567 -7.147 -0.076 1.00 0.47 H new ATOM 0 HD11 ILE A 47 4.084 -10.280 -1.808 1.00 0.51 H new ATOM 0 HD12 ILE A 47 3.923 -8.522 -1.589 1.00 0.51 H new ATOM 0 HD13 ILE A 47 5.275 -9.393 -0.827 1.00 0.51 H new ATOM 723 N PHE A 48 3.969 -7.464 4.036 1.00 0.56 N ATOM 724 CA PHE A 48 4.111 -6.453 5.073 1.00 0.55 C ATOM 725 C PHE A 48 5.311 -6.725 5.971 1.00 0.56 C ATOM 726 O PHE A 48 5.899 -5.791 6.500 1.00 0.53 O ATOM 727 CB PHE A 48 2.831 -6.424 5.910 1.00 0.61 C ATOM 728 CG PHE A 48 2.899 -5.529 7.134 1.00 0.63 C ATOM 729 CD1 PHE A 48 3.287 -4.192 6.993 1.00 0.57 C ATOM 730 CD2 PHE A 48 2.590 -6.022 8.413 1.00 0.77 C ATOM 731 CE1 PHE A 48 3.346 -3.341 8.103 1.00 0.67 C ATOM 732 CE2 PHE A 48 2.580 -5.156 9.524 1.00 0.89 C ATOM 733 CZ PHE A 48 2.969 -3.812 9.372 1.00 0.84 C ATOM 0 H PHE A 48 3.093 -7.985 4.082 1.00 0.56 H new ATOM 0 HA PHE A 48 4.277 -5.488 4.594 1.00 0.55 H new ATOM 0 HB2 PHE A 48 2.007 -6.093 5.279 1.00 0.61 H new ATOM 0 HB3 PHE A 48 2.599 -7.440 6.231 1.00 0.61 H new ATOM 0 HD1 PHE A 48 3.544 -3.812 6.015 1.00 0.57 H new ATOM 0 HD2 PHE A 48 2.359 -7.069 8.545 1.00 0.77 H new ATOM 0 HE1 PHE A 48 3.682 -2.321 7.984 1.00 0.67 H new ATOM 0 HE2 PHE A 48 2.274 -5.523 10.492 1.00 0.89 H new ATOM 0 HZ PHE A 48 2.978 -3.148 10.224 1.00 0.84 H new ATOM 743 N LYS A 49 5.672 -7.980 6.222 1.00 0.64 N ATOM 744 CA LYS A 49 6.772 -8.217 7.138 1.00 0.68 C ATOM 745 C LYS A 49 8.084 -7.731 6.541 1.00 0.65 C ATOM 746 O LYS A 49 8.861 -7.103 7.249 1.00 0.65 O ATOM 747 CB LYS A 49 6.857 -9.692 7.544 1.00 0.83 C ATOM 748 CG LYS A 49 5.653 -10.102 8.397 1.00 1.39 C ATOM 749 CD LYS A 49 5.607 -9.361 9.737 1.00 0.98 C ATOM 750 CE LYS A 49 4.667 -8.157 9.627 1.00 0.95 C ATOM 751 NZ LYS A 49 4.871 -7.192 10.726 1.00 1.35 N ATOM 0 H LYS A 49 5.239 -8.812 5.822 1.00 0.64 H new ATOM 0 HA LYS A 49 6.581 -7.643 8.045 1.00 0.68 H new ATOM 0 HB2 LYS A 49 6.903 -10.316 6.651 1.00 0.83 H new ATOM 0 HB3 LYS A 49 7.777 -9.866 8.102 1.00 0.83 H new ATOM 0 HG2 LYS A 49 4.735 -9.904 7.844 1.00 1.39 H new ATOM 0 HG3 LYS A 49 5.690 -11.176 8.580 1.00 1.39 H new ATOM 0 HD2 LYS A 49 5.263 -10.033 10.524 1.00 0.98 H new ATOM 0 HD3 LYS A 49 6.607 -9.030 10.015 1.00 0.98 H new ATOM 0 HE2 LYS A 49 4.828 -7.658 8.672 1.00 0.95 H new ATOM 0 HE3 LYS A 49 3.633 -8.502 9.635 1.00 0.95 H new ATOM 0 HZ1 LYS A 49 4.239 -6.377 10.594 1.00 1.35 H new ATOM 0 HZ2 LYS A 49 4.659 -7.651 11.635 1.00 1.35 H new ATOM 0 HZ3 LYS A 49 5.859 -6.867 10.724 1.00 1.35 H new ATOM 765 N GLU A 50 8.329 -8.020 5.266 1.00 0.67 N ATOM 766 CA GLU A 50 9.562 -7.597 4.622 1.00 0.70 C ATOM 767 C GLU A 50 9.432 -6.142 4.160 1.00 0.56 C ATOM 768 O GLU A 50 10.139 -5.242 4.614 1.00 0.56 O ATOM 769 CB GLU A 50 9.854 -8.517 3.425 1.00 0.81 C ATOM 770 CG GLU A 50 10.189 -9.951 3.844 1.00 2.30 C ATOM 771 CD GLU A 50 11.517 -10.012 4.599 1.00 2.20 C ATOM 772 OE1 GLU A 50 12.554 -10.128 3.909 1.00 2.18 O ATOM 773 OE2 GLU A 50 11.475 -9.918 5.844 1.00 3.09 O ATOM 0 H GLU A 50 7.692 -8.542 4.664 1.00 0.67 H new ATOM 0 HA GLU A 50 10.388 -7.664 5.330 1.00 0.70 H new ATOM 0 HB2 GLU A 50 8.988 -8.530 2.763 1.00 0.81 H new ATOM 0 HB3 GLU A 50 10.686 -8.107 2.853 1.00 0.81 H new ATOM 0 HG2 GLU A 50 9.391 -10.344 4.474 1.00 2.30 H new ATOM 0 HG3 GLU A 50 10.240 -10.588 2.961 1.00 2.30 H new ATOM 780 N GLU A 51 8.524 -5.910 3.217 1.00 0.48 N ATOM 781 CA GLU A 51 8.422 -4.648 2.500 1.00 0.39 C ATOM 782 C GLU A 51 7.817 -3.570 3.386 1.00 0.35 C ATOM 783 O GLU A 51 8.130 -2.383 3.247 1.00 0.33 O ATOM 784 CB GLU A 51 7.577 -4.831 1.241 1.00 0.37 C ATOM 785 CG GLU A 51 7.966 -6.071 0.427 1.00 0.68 C ATOM 786 CD GLU A 51 9.473 -6.252 0.296 1.00 0.89 C ATOM 787 OE1 GLU A 51 10.158 -5.227 0.119 1.00 2.22 O ATOM 788 OE2 GLU A 51 9.906 -7.424 0.350 1.00 1.87 O ATOM 0 H GLU A 51 7.832 -6.601 2.928 1.00 0.48 H new ATOM 0 HA GLU A 51 9.425 -4.331 2.214 1.00 0.39 H new ATOM 0 HB2 GLU A 51 6.527 -4.905 1.524 1.00 0.37 H new ATOM 0 HB3 GLU A 51 7.677 -3.946 0.613 1.00 0.37 H new ATOM 0 HG2 GLU A 51 7.540 -6.956 0.899 1.00 0.68 H new ATOM 0 HG3 GLU A 51 7.527 -5.997 -0.568 1.00 0.68 H new ATOM 795 N GLY A 52 6.982 -3.978 4.343 1.00 0.37 N ATOM 796 CA GLY A 52 6.476 -3.130 5.398 1.00 0.36 C ATOM 797 C GLY A 52 7.537 -2.762 6.441 1.00 0.36 C ATOM 798 O GLY A 52 7.243 -2.647 7.627 1.00 0.39 O ATOM 0 H GLY A 52 6.636 -4.936 4.398 1.00 0.37 H new ATOM 0 HA2 GLY A 52 6.075 -2.216 4.959 1.00 0.36 H new ATOM 0 HA3 GLY A 52 5.648 -3.635 5.895 1.00 0.36 H new ATOM 802 N SER A 53 8.773 -2.519 6.008 1.00 0.41 N ATOM 803 CA SER A 53 9.794 -1.834 6.778 1.00 0.54 C ATOM 804 C SER A 53 10.705 -1.069 5.816 1.00 0.58 C ATOM 805 O SER A 53 11.902 -0.935 6.056 1.00 0.83 O ATOM 806 CB SER A 53 10.555 -2.839 7.665 1.00 0.73 C ATOM 807 OG SER A 53 10.375 -4.189 7.288 1.00 2.53 O ATOM 0 H SER A 53 9.095 -2.804 5.083 1.00 0.41 H new ATOM 0 HA SER A 53 9.346 -1.108 7.457 1.00 0.54 H new ATOM 0 HB2 SER A 53 11.619 -2.603 7.634 1.00 0.73 H new ATOM 0 HB3 SER A 53 10.231 -2.715 8.698 1.00 0.73 H new ATOM 0 HG SER A 53 10.486 -4.275 6.318 1.00 2.53 H new ATOM 813 N ASN A 54 10.143 -0.569 4.708 1.00 0.41 N ATOM 814 CA ASN A 54 10.949 -0.026 3.621 1.00 0.44 C ATOM 815 C ASN A 54 10.287 1.171 2.952 1.00 0.43 C ATOM 816 O ASN A 54 10.939 2.169 2.662 1.00 0.56 O ATOM 817 CB ASN A 54 11.224 -1.148 2.608 1.00 0.47 C ATOM 818 CG ASN A 54 12.502 -0.909 1.816 1.00 0.62 C ATOM 819 OD1 ASN A 54 12.869 0.221 1.522 1.00 1.02 O ATOM 820 ND2 ASN A 54 13.198 -1.976 1.449 1.00 1.65 N ATOM 0 H ASN A 54 9.137 -0.532 4.546 1.00 0.41 H new ATOM 0 HA ASN A 54 11.889 0.342 4.032 1.00 0.44 H new ATOM 0 HB2 ASN A 54 11.298 -2.100 3.134 1.00 0.47 H new ATOM 0 HB3 ASN A 54 10.382 -1.228 1.920 1.00 0.47 H new ATOM 0 HD21 ASN A 54 14.057 -1.864 0.911 1.00 1.65 H new ATOM 0 HD22 ASN A 54 12.874 -2.909 1.705 1.00 1.65 H new ATOM 827 N LEU A 55 8.981 1.088 2.698 1.00 0.33 N ATOM 828 CA LEU A 55 8.290 2.162 1.987 1.00 0.34 C ATOM 829 C LEU A 55 8.340 3.470 2.776 1.00 0.41 C ATOM 830 O LEU A 55 8.402 4.549 2.194 1.00 0.46 O ATOM 831 CB LEU A 55 6.832 1.782 1.693 1.00 0.28 C ATOM 832 CG LEU A 55 6.685 0.414 1.016 1.00 0.26 C ATOM 833 CD1 LEU A 55 5.247 0.250 0.520 1.00 0.28 C ATOM 834 CD2 LEU A 55 7.664 0.263 -0.150 1.00 0.31 C ATOM 0 H LEU A 55 8.389 0.303 2.969 1.00 0.33 H new ATOM 0 HA LEU A 55 8.809 2.310 1.040 1.00 0.34 H new ATOM 0 HB2 LEU A 55 6.269 1.780 2.627 1.00 0.28 H new ATOM 0 HB3 LEU A 55 6.387 2.545 1.054 1.00 0.28 H new ATOM 0 HG LEU A 55 6.916 -0.362 1.745 1.00 0.26 H new ATOM 0 HD11 LEU A 55 5.137 -0.721 0.038 1.00 0.28 H new ATOM 0 HD12 LEU A 55 4.561 0.315 1.365 1.00 0.28 H new ATOM 0 HD13 LEU A 55 5.017 1.039 -0.196 1.00 0.28 H new ATOM 0 HD21 LEU A 55 7.535 -0.717 -0.609 1.00 0.31 H new ATOM 0 HD22 LEU A 55 7.470 1.039 -0.891 1.00 0.31 H new ATOM 0 HD23 LEU A 55 8.686 0.360 0.218 1.00 0.31 H new ATOM 846 N THR A 56 8.252 3.361 4.100 1.00 0.42 N ATOM 847 CA THR A 56 8.222 4.469 5.053 1.00 0.51 C ATOM 848 C THR A 56 7.990 3.873 6.444 1.00 0.47 C ATOM 849 O THR A 56 7.646 2.695 6.560 1.00 0.38 O ATOM 850 CB THR A 56 7.184 5.552 4.668 1.00 0.57 C ATOM 851 OG1 THR A 56 6.927 6.423 5.755 1.00 0.67 O ATOM 852 CG2 THR A 56 5.841 4.984 4.216 1.00 0.48 C ATOM 0 H THR A 56 8.197 2.452 4.560 1.00 0.42 H new ATOM 0 HA THR A 56 9.173 5.001 5.043 1.00 0.51 H new ATOM 0 HB THR A 56 7.638 6.082 3.831 1.00 0.57 H new ATOM 0 HG1 THR A 56 6.270 7.098 5.485 1.00 0.67 H new ATOM 0 HG21 THR A 56 5.167 5.802 3.963 1.00 0.48 H new ATOM 0 HG22 THR A 56 5.989 4.352 3.340 1.00 0.48 H new ATOM 0 HG23 THR A 56 5.407 4.392 5.021 1.00 0.48 H new ATOM 860 N SER A 57 8.130 4.673 7.503 1.00 0.57 N ATOM 861 CA SER A 57 7.725 4.290 8.847 1.00 0.56 C ATOM 862 C SER A 57 6.222 4.011 8.896 1.00 0.45 C ATOM 863 O SER A 57 5.795 3.078 9.570 1.00 0.39 O ATOM 864 CB SER A 57 8.104 5.396 9.831 1.00 0.72 C ATOM 865 OG SER A 57 9.461 5.738 9.641 1.00 1.22 O ATOM 0 H SER A 57 8.531 5.609 7.446 1.00 0.57 H new ATOM 0 HA SER A 57 8.244 3.374 9.129 1.00 0.56 H new ATOM 0 HB2 SER A 57 7.471 6.270 9.677 1.00 0.72 H new ATOM 0 HB3 SER A 57 7.941 5.061 10.855 1.00 0.72 H new ATOM 0 HG SER A 57 9.710 6.449 10.268 1.00 1.22 H new ATOM 871 N TYR A 58 5.413 4.772 8.146 1.00 0.49 N ATOM 872 CA TYR A 58 3.980 4.491 8.019 1.00 0.50 C ATOM 873 C TYR A 58 3.711 3.195 7.249 1.00 0.43 C ATOM 874 O TYR A 58 2.585 2.712 7.212 1.00 0.66 O ATOM 875 CB TYR A 58 3.245 5.667 7.351 1.00 0.72 C ATOM 876 CG TYR A 58 2.565 6.602 8.327 1.00 1.09 C ATOM 877 CD1 TYR A 58 1.672 6.073 9.277 1.00 1.04 C ATOM 878 CD2 TYR A 58 2.781 7.991 8.269 1.00 1.54 C ATOM 879 CE1 TYR A 58 1.031 6.909 10.204 1.00 1.38 C ATOM 880 CE2 TYR A 58 2.127 8.844 9.177 1.00 1.92 C ATOM 881 CZ TYR A 58 1.255 8.308 10.156 1.00 1.84 C ATOM 882 OH TYR A 58 0.634 9.146 11.035 1.00 2.23 O ATOM 0 H TYR A 58 5.728 5.586 7.619 1.00 0.49 H new ATOM 0 HA TYR A 58 3.594 4.361 9.030 1.00 0.50 H new ATOM 0 HB2 TYR A 58 3.958 6.236 6.755 1.00 0.72 H new ATOM 0 HB3 TYR A 58 2.498 5.271 6.662 1.00 0.72 H new ATOM 0 HD1 TYR A 58 1.478 5.011 9.293 1.00 1.04 H new ATOM 0 HD2 TYR A 58 3.449 8.403 7.527 1.00 1.54 H new ATOM 0 HE1 TYR A 58 0.371 6.489 10.949 1.00 1.38 H new ATOM 0 HE2 TYR A 58 2.290 9.910 9.127 1.00 1.92 H new ATOM 0 HH TYR A 58 0.907 10.070 10.855 1.00 2.23 H new ATOM 892 N GLY A 59 4.745 2.610 6.647 1.00 0.35 N ATOM 893 CA GLY A 59 4.670 1.321 6.002 1.00 0.35 C ATOM 894 C GLY A 59 5.001 0.202 6.977 1.00 0.32 C ATOM 895 O GLY A 59 5.017 -0.949 6.569 1.00 0.44 O ATOM 0 H GLY A 59 5.671 3.035 6.599 1.00 0.35 H new ATOM 0 HA2 GLY A 59 3.669 1.171 5.597 1.00 0.35 H new ATOM 0 HA3 GLY A 59 5.362 1.291 5.160 1.00 0.35 H new ATOM 899 N ARG A 60 5.258 0.505 8.253 1.00 0.35 N ATOM 900 CA ARG A 60 5.649 -0.490 9.246 1.00 0.44 C ATOM 901 C ARG A 60 4.760 -0.475 10.483 1.00 0.40 C ATOM 902 O ARG A 60 4.851 -1.394 11.290 1.00 0.57 O ATOM 903 CB ARG A 60 7.108 -0.243 9.641 1.00 0.57 C ATOM 904 CG ARG A 60 7.751 -1.467 10.315 1.00 0.81 C ATOM 905 CD ARG A 60 7.957 -1.295 11.823 1.00 1.43 C ATOM 906 NE ARG A 60 8.490 -2.535 12.410 1.00 1.66 N ATOM 907 CZ ARG A 60 9.088 -2.645 13.603 1.00 1.99 C ATOM 908 NH1 ARG A 60 9.247 -1.570 14.376 1.00 2.52 N ATOM 909 NH2 ARG A 60 9.528 -3.832 14.023 1.00 2.38 N ATOM 0 H ARG A 60 5.199 1.453 8.624 1.00 0.35 H new ATOM 0 HA ARG A 60 5.532 -1.476 8.796 1.00 0.44 H new ATOM 0 HB2 ARG A 60 7.682 0.022 8.753 1.00 0.57 H new ATOM 0 HB3 ARG A 60 7.158 0.609 10.319 1.00 0.57 H new ATOM 0 HG2 ARG A 60 7.123 -2.340 10.139 1.00 0.81 H new ATOM 0 HG3 ARG A 60 8.714 -1.667 9.845 1.00 0.81 H new ATOM 0 HD2 ARG A 60 8.645 -0.470 12.011 1.00 1.43 H new ATOM 0 HD3 ARG A 60 7.011 -1.036 12.299 1.00 1.43 H new ATOM 0 HE ARG A 60 8.395 -3.388 11.858 1.00 1.66 H new ATOM 0 HH11 ARG A 60 8.913 -0.660 14.059 1.00 2.52 H new ATOM 0 HH12 ARG A 60 9.703 -1.658 15.284 1.00 2.52 H new ATOM 0 HH21 ARG A 60 9.409 -4.657 13.435 1.00 2.38 H new ATOM 0 HH22 ARG A 60 9.983 -3.915 14.932 1.00 2.38 H new ATOM 923 N THR A 61 3.956 0.575 10.647 1.00 0.33 N ATOM 924 CA THR A 61 2.987 0.770 11.718 1.00 0.43 C ATOM 925 C THR A 61 1.951 -0.351 11.715 1.00 0.61 C ATOM 926 O THR A 61 2.224 -1.452 12.187 1.00 1.47 O ATOM 927 CB THR A 61 2.347 2.161 11.544 1.00 0.47 C ATOM 928 OG1 THR A 61 2.113 2.368 10.174 1.00 0.72 O ATOM 929 CG2 THR A 61 3.246 3.289 12.024 1.00 0.82 C ATOM 0 H THR A 61 3.967 1.359 9.994 1.00 0.33 H new ATOM 0 HA THR A 61 3.478 0.731 12.690 1.00 0.43 H new ATOM 0 HB THR A 61 1.433 2.175 12.138 1.00 0.47 H new ATOM 0 HG1 THR A 61 1.285 2.880 10.057 1.00 0.72 H new ATOM 0 HG21 THR A 61 2.742 4.244 11.876 1.00 0.82 H new ATOM 0 HG22 THR A 61 3.465 3.154 13.083 1.00 0.82 H new ATOM 0 HG23 THR A 61 4.177 3.279 11.457 1.00 0.82 H new ATOM 937 N ASN A 62 0.736 -0.087 11.234 1.00 0.55 N ATOM 938 CA ASN A 62 -0.253 -1.141 11.121 1.00 0.56 C ATOM 939 C ASN A 62 -0.161 -1.712 9.714 1.00 0.43 C ATOM 940 O ASN A 62 0.170 -0.981 8.783 1.00 0.45 O ATOM 941 CB ASN A 62 -1.659 -0.606 11.438 1.00 0.76 C ATOM 942 CG ASN A 62 -2.432 -1.611 12.283 1.00 1.05 C ATOM 943 OD1 ASN A 62 -1.925 -2.100 13.281 1.00 1.40 O ATOM 944 ND2 ASN A 62 -3.660 -1.946 11.914 1.00 2.08 N ATOM 0 H ASN A 62 0.423 0.833 10.923 1.00 0.55 H new ATOM 0 HA ASN A 62 -0.059 -1.932 11.845 1.00 0.56 H new ATOM 0 HB2 ASN A 62 -1.583 0.343 11.969 1.00 0.76 H new ATOM 0 HB3 ASN A 62 -2.198 -0.410 10.511 1.00 0.76 H new ATOM 0 HD21 ASN A 62 -4.192 -2.619 12.465 1.00 2.08 H new ATOM 0 HD22 ASN A 62 -4.073 -1.531 11.079 1.00 2.08 H new ATOM 951 N GLU A 63 -0.517 -2.983 9.521 1.00 0.46 N ATOM 952 CA GLU A 63 -0.530 -3.567 8.181 1.00 0.43 C ATOM 953 C GLU A 63 -1.476 -2.769 7.278 1.00 0.47 C ATOM 954 O GLU A 63 -1.175 -2.493 6.123 1.00 0.53 O ATOM 955 CB GLU A 63 -0.885 -5.058 8.278 1.00 0.58 C ATOM 956 CG GLU A 63 -0.541 -5.812 6.983 1.00 0.77 C ATOM 957 CD GLU A 63 -1.727 -6.049 6.051 1.00 2.22 C ATOM 958 OE1 GLU A 63 -2.718 -5.299 6.175 1.00 3.48 O ATOM 959 OE2 GLU A 63 -1.604 -6.975 5.214 1.00 2.96 O ATOM 0 H GLU A 63 -0.797 -3.620 10.266 1.00 0.46 H new ATOM 0 HA GLU A 63 0.457 -3.508 7.722 1.00 0.43 H new ATOM 0 HB2 GLU A 63 -0.347 -5.506 9.113 1.00 0.58 H new ATOM 0 HB3 GLU A 63 -1.949 -5.165 8.490 1.00 0.58 H new ATOM 0 HG2 GLU A 63 0.222 -5.251 6.443 1.00 0.77 H new ATOM 0 HG3 GLU A 63 -0.103 -6.775 7.244 1.00 0.77 H new ATOM 966 N ALA A 64 -2.576 -2.282 7.851 1.00 0.52 N ATOM 967 CA ALA A 64 -3.537 -1.440 7.159 1.00 0.59 C ATOM 968 C ALA A 64 -2.952 -0.121 6.658 1.00 0.57 C ATOM 969 O ALA A 64 -3.427 0.437 5.670 1.00 0.65 O ATOM 970 CB ALA A 64 -4.705 -1.173 8.100 1.00 0.68 C ATOM 0 H ALA A 64 -2.823 -2.467 8.823 1.00 0.52 H new ATOM 0 HA ALA A 64 -3.861 -1.975 6.266 1.00 0.59 H new ATOM 0 HB1 ALA A 64 -5.439 -0.542 7.599 1.00 0.68 H new ATOM 0 HB2 ALA A 64 -5.170 -2.118 8.380 1.00 0.68 H new ATOM 0 HB3 ALA A 64 -4.343 -0.668 8.995 1.00 0.68 H new ATOM 976 N GLU A 65 -1.969 0.433 7.366 1.00 0.50 N ATOM 977 CA GLU A 65 -1.312 1.647 6.914 1.00 0.50 C ATOM 978 C GLU A 65 -0.351 1.315 5.793 1.00 0.43 C ATOM 979 O GLU A 65 -0.304 2.036 4.808 1.00 0.49 O ATOM 980 CB GLU A 65 -0.576 2.343 8.051 1.00 0.54 C ATOM 981 CG GLU A 65 -1.558 2.616 9.184 1.00 0.67 C ATOM 982 CD GLU A 65 -1.158 3.871 9.948 1.00 0.97 C ATOM 983 OE1 GLU A 65 -0.209 3.767 10.758 1.00 2.25 O ATOM 984 OE2 GLU A 65 -1.769 4.924 9.662 1.00 1.88 O ATOM 0 H GLU A 65 -1.616 0.060 8.247 1.00 0.50 H new ATOM 0 HA GLU A 65 -2.076 2.334 6.550 1.00 0.50 H new ATOM 0 HB2 GLU A 65 0.244 1.719 8.406 1.00 0.54 H new ATOM 0 HB3 GLU A 65 -0.137 3.277 7.700 1.00 0.54 H new ATOM 0 HG2 GLU A 65 -2.564 2.734 8.781 1.00 0.67 H new ATOM 0 HG3 GLU A 65 -1.585 1.763 9.863 1.00 0.67 H new ATOM 991 N PHE A 66 0.380 0.210 5.916 1.00 0.34 N ATOM 992 CA PHE A 66 1.240 -0.291 4.860 1.00 0.32 C ATOM 993 C PHE A 66 0.473 -0.450 3.551 1.00 0.32 C ATOM 994 O PHE A 66 0.912 0.042 2.517 1.00 0.32 O ATOM 995 CB PHE A 66 1.869 -1.595 5.337 1.00 0.36 C ATOM 996 CG PHE A 66 2.528 -2.390 4.245 1.00 0.38 C ATOM 997 CD1 PHE A 66 3.828 -2.063 3.839 1.00 0.39 C ATOM 998 CD2 PHE A 66 1.858 -3.479 3.663 1.00 0.40 C ATOM 999 CE1 PHE A 66 4.461 -2.807 2.842 1.00 0.39 C ATOM 1000 CE2 PHE A 66 2.507 -4.252 2.690 1.00 0.42 C ATOM 1001 CZ PHE A 66 3.816 -3.924 2.295 1.00 0.41 C ATOM 0 H PHE A 66 0.389 -0.363 6.760 1.00 0.34 H new ATOM 0 HA PHE A 66 2.035 0.424 4.648 1.00 0.32 H new ATOM 0 HB2 PHE A 66 2.608 -1.370 6.106 1.00 0.36 H new ATOM 0 HB3 PHE A 66 1.099 -2.208 5.805 1.00 0.36 H new ATOM 0 HD1 PHE A 66 4.342 -1.232 4.299 1.00 0.39 H new ATOM 0 HD2 PHE A 66 0.849 -3.719 3.963 1.00 0.40 H new ATOM 0 HE1 PHE A 66 5.443 -2.523 2.494 1.00 0.39 H new ATOM 0 HE2 PHE A 66 2.003 -5.097 2.245 1.00 0.42 H new ATOM 0 HZ PHE A 66 4.327 -4.536 1.566 1.00 0.41 H new ATOM 1011 N PHE A 67 -0.665 -1.140 3.580 1.00 0.33 N ATOM 1012 CA PHE A 67 -1.462 -1.389 2.395 1.00 0.30 C ATOM 1013 C PHE A 67 -2.014 -0.074 1.836 1.00 0.29 C ATOM 1014 O PHE A 67 -1.895 0.204 0.644 1.00 0.30 O ATOM 1015 CB PHE A 67 -2.581 -2.375 2.748 1.00 0.32 C ATOM 1016 CG PHE A 67 -3.421 -2.743 1.547 1.00 0.31 C ATOM 1017 CD1 PHE A 67 -3.028 -3.805 0.712 1.00 0.35 C ATOM 1018 CD2 PHE A 67 -4.578 -2.002 1.252 1.00 0.37 C ATOM 1019 CE1 PHE A 67 -3.801 -4.140 -0.413 1.00 0.43 C ATOM 1020 CE2 PHE A 67 -5.348 -2.337 0.121 1.00 0.44 C ATOM 1021 CZ PHE A 67 -4.964 -3.408 -0.706 1.00 0.46 C ATOM 0 H PHE A 67 -1.056 -1.541 4.432 1.00 0.33 H new ATOM 0 HA PHE A 67 -0.844 -1.831 1.614 1.00 0.30 H new ATOM 0 HB2 PHE A 67 -2.145 -3.279 3.174 1.00 0.32 H new ATOM 0 HB3 PHE A 67 -3.220 -1.937 3.515 1.00 0.32 H new ATOM 0 HD1 PHE A 67 -2.131 -4.364 0.936 1.00 0.35 H new ATOM 0 HD2 PHE A 67 -4.875 -1.181 1.888 1.00 0.37 H new ATOM 0 HE1 PHE A 67 -3.502 -4.958 -1.051 1.00 0.43 H new ATOM 0 HE2 PHE A 67 -6.237 -1.769 -0.112 1.00 0.44 H new ATOM 0 HZ PHE A 67 -5.563 -3.668 -1.566 1.00 0.46 H new ATOM 1031 N ALA A 68 -2.627 0.748 2.687 1.00 0.32 N ATOM 1032 CA ALA A 68 -3.241 1.998 2.264 1.00 0.34 C ATOM 1033 C ALA A 68 -2.224 2.960 1.622 1.00 0.30 C ATOM 1034 O ALA A 68 -2.462 3.516 0.548 1.00 0.32 O ATOM 1035 CB ALA A 68 -3.931 2.587 3.492 1.00 0.39 C ATOM 0 H ALA A 68 -2.710 0.563 3.687 1.00 0.32 H new ATOM 0 HA ALA A 68 -3.973 1.822 1.476 1.00 0.34 H new ATOM 0 HB1 ALA A 68 -4.408 3.530 3.224 1.00 0.39 H new ATOM 0 HB2 ALA A 68 -4.685 1.889 3.856 1.00 0.39 H new ATOM 0 HB3 ALA A 68 -3.193 2.764 4.274 1.00 0.39 H new ATOM 1041 N GLU A 69 -1.074 3.150 2.267 1.00 0.27 N ATOM 1042 CA GLU A 69 0.056 3.904 1.734 1.00 0.25 C ATOM 1043 C GLU A 69 0.549 3.278 0.433 1.00 0.26 C ATOM 1044 O GLU A 69 0.886 3.993 -0.505 1.00 0.28 O ATOM 1045 CB GLU A 69 1.236 3.913 2.721 1.00 0.41 C ATOM 1046 CG GLU A 69 1.034 4.795 3.956 1.00 1.64 C ATOM 1047 CD GLU A 69 1.171 6.280 3.622 1.00 3.30 C ATOM 1048 OE1 GLU A 69 0.257 6.807 2.943 1.00 4.43 O ATOM 1049 OE2 GLU A 69 2.155 6.916 4.061 1.00 4.13 O ATOM 0 H GLU A 69 -0.899 2.773 3.199 1.00 0.27 H new ATOM 0 HA GLU A 69 -0.293 4.922 1.564 1.00 0.25 H new ATOM 0 HB2 GLU A 69 1.425 2.891 3.049 1.00 0.41 H new ATOM 0 HB3 GLU A 69 2.129 4.249 2.194 1.00 0.41 H new ATOM 0 HG2 GLU A 69 0.047 4.607 4.379 1.00 1.64 H new ATOM 0 HG3 GLU A 69 1.764 4.525 4.719 1.00 1.64 H new ATOM 1056 N ALA A 70 0.625 1.948 0.356 1.00 0.28 N ATOM 1057 CA ALA A 70 1.080 1.292 -0.858 1.00 0.32 C ATOM 1058 C ALA A 70 0.178 1.696 -2.020 1.00 0.34 C ATOM 1059 O ALA A 70 0.686 2.002 -3.090 1.00 0.39 O ATOM 1060 CB ALA A 70 1.148 -0.225 -0.679 1.00 0.34 C ATOM 0 H ALA A 70 0.378 1.314 1.116 1.00 0.28 H new ATOM 0 HA ALA A 70 2.095 1.618 -1.083 1.00 0.32 H new ATOM 0 HB1 ALA A 70 1.492 -0.686 -1.605 1.00 0.34 H new ATOM 0 HB2 ALA A 70 1.843 -0.466 0.126 1.00 0.34 H new ATOM 0 HB3 ALA A 70 0.158 -0.607 -0.430 1.00 0.34 H new ATOM 1066 N PHE A 71 -1.139 1.754 -1.803 1.00 0.34 N ATOM 1067 CA PHE A 71 -2.116 2.280 -2.754 1.00 0.36 C ATOM 1068 C PHE A 71 -1.763 3.694 -3.191 1.00 0.35 C ATOM 1069 O PHE A 71 -1.700 3.956 -4.393 1.00 0.39 O ATOM 1070 CB PHE A 71 -3.524 2.218 -2.145 1.00 0.39 C ATOM 1071 CG PHE A 71 -4.497 1.381 -2.944 1.00 0.92 C ATOM 1072 CD1 PHE A 71 -5.176 1.943 -4.042 1.00 1.40 C ATOM 1073 CD2 PHE A 71 -4.748 0.047 -2.572 1.00 2.45 C ATOM 1074 CE1 PHE A 71 -6.106 1.175 -4.763 1.00 1.93 C ATOM 1075 CE2 PHE A 71 -5.686 -0.715 -3.287 1.00 3.21 C ATOM 1076 CZ PHE A 71 -6.362 -0.155 -4.384 1.00 2.65 C ATOM 0 H PHE A 71 -1.564 1.427 -0.936 1.00 0.34 H new ATOM 0 HA PHE A 71 -2.097 1.657 -3.649 1.00 0.36 H new ATOM 0 HB2 PHE A 71 -3.456 1.814 -1.135 1.00 0.39 H new ATOM 0 HB3 PHE A 71 -3.917 3.231 -2.057 1.00 0.39 H new ATOM 0 HD1 PHE A 71 -4.982 2.966 -4.330 1.00 1.40 H new ATOM 0 HD2 PHE A 71 -4.220 -0.390 -1.738 1.00 2.45 H new ATOM 0 HE1 PHE A 71 -6.624 1.606 -5.607 1.00 1.93 H new ATOM 0 HE2 PHE A 71 -5.888 -1.734 -2.993 1.00 3.21 H new ATOM 0 HZ PHE A 71 -7.078 -0.746 -4.936 1.00 2.65 H new ATOM 1086 N ARG A 72 -1.537 4.609 -2.241 1.00 0.33 N ATOM 1087 CA ARG A 72 -1.132 5.979 -2.552 1.00 0.33 C ATOM 1088 C ARG A 72 0.025 5.953 -3.552 1.00 0.34 C ATOM 1089 O ARG A 72 -0.109 6.430 -4.676 1.00 0.39 O ATOM 1090 CB ARG A 72 -0.792 6.722 -1.248 1.00 0.32 C ATOM 1091 CG ARG A 72 -0.033 8.041 -1.450 1.00 0.42 C ATOM 1092 CD ARG A 72 0.257 8.657 -0.077 1.00 0.54 C ATOM 1093 NE ARG A 72 1.584 9.293 -0.021 1.00 0.79 N ATOM 1094 CZ ARG A 72 2.341 9.367 1.085 1.00 1.18 C ATOM 1095 NH1 ARG A 72 1.880 8.897 2.238 1.00 2.32 N ATOM 1096 NH2 ARG A 72 3.575 9.860 1.027 1.00 1.51 N ATOM 0 H ARG A 72 -1.630 4.420 -1.243 1.00 0.33 H new ATOM 0 HA ARG A 72 -1.947 6.527 -3.025 1.00 0.33 H new ATOM 0 HB2 ARG A 72 -1.717 6.928 -0.709 1.00 0.32 H new ATOM 0 HB3 ARG A 72 -0.194 6.066 -0.615 1.00 0.32 H new ATOM 0 HG2 ARG A 72 0.898 7.863 -1.988 1.00 0.42 H new ATOM 0 HG3 ARG A 72 -0.624 8.728 -2.055 1.00 0.42 H new ATOM 0 HD2 ARG A 72 -0.509 9.397 0.156 1.00 0.54 H new ATOM 0 HD3 ARG A 72 0.195 7.882 0.687 1.00 0.54 H new ATOM 0 HE ARG A 72 1.952 9.704 -0.879 1.00 0.79 H new ATOM 0 HH11 ARG A 72 0.950 8.480 2.283 1.00 2.32 H new ATOM 0 HH12 ARG A 72 2.455 8.953 3.078 1.00 2.32 H new ATOM 0 HH21 ARG A 72 3.953 10.185 0.137 1.00 1.51 H new ATOM 0 HH22 ARG A 72 4.143 9.913 1.872 1.00 1.51 H new ATOM 1110 N LEU A 73 1.135 5.350 -3.147 1.00 0.33 N ATOM 1111 CA LEU A 73 2.374 5.281 -3.905 1.00 0.33 C ATOM 1112 C LEU A 73 2.171 4.556 -5.229 1.00 0.38 C ATOM 1113 O LEU A 73 2.886 4.835 -6.182 1.00 0.53 O ATOM 1114 CB LEU A 73 3.439 4.593 -3.063 1.00 0.32 C ATOM 1115 CG LEU A 73 3.945 5.334 -1.799 1.00 0.28 C ATOM 1116 CD1 LEU A 73 5.383 5.848 -1.960 1.00 0.37 C ATOM 1117 CD2 LEU A 73 3.117 6.522 -1.308 1.00 0.29 C ATOM 0 H LEU A 73 1.198 4.877 -2.245 1.00 0.33 H new ATOM 0 HA LEU A 73 2.702 6.293 -4.141 1.00 0.33 H new ATOM 0 HB2 LEU A 73 3.047 3.625 -2.750 1.00 0.32 H new ATOM 0 HB3 LEU A 73 4.299 4.397 -3.704 1.00 0.32 H new ATOM 0 HG LEU A 73 3.860 4.544 -1.052 1.00 0.28 H new ATOM 0 HD11 LEU A 73 5.691 6.359 -1.048 1.00 0.37 H new ATOM 0 HD12 LEU A 73 6.051 5.007 -2.148 1.00 0.37 H new ATOM 0 HD13 LEU A 73 5.429 6.543 -2.799 1.00 0.37 H new ATOM 0 HD21 LEU A 73 3.582 6.947 -0.419 1.00 0.29 H new ATOM 0 HD22 LEU A 73 3.069 7.280 -2.090 1.00 0.29 H new ATOM 0 HD23 LEU A 73 2.109 6.187 -1.065 1.00 0.29 H new ATOM 1129 N MET A 74 1.211 3.635 -5.315 1.00 0.37 N ATOM 1130 CA MET A 74 0.941 2.870 -6.531 1.00 0.42 C ATOM 1131 C MET A 74 0.506 3.795 -7.667 1.00 0.49 C ATOM 1132 O MET A 74 0.853 3.578 -8.831 1.00 0.54 O ATOM 1133 CB MET A 74 -0.137 1.795 -6.288 1.00 0.56 C ATOM 1134 CG MET A 74 0.166 0.501 -7.053 1.00 0.89 C ATOM 1135 SD MET A 74 -1.105 -0.097 -8.200 1.00 1.56 S ATOM 1136 CE MET A 74 -0.814 0.996 -9.613 1.00 2.51 C ATOM 0 H MET A 74 0.595 3.398 -4.537 1.00 0.37 H new ATOM 0 HA MET A 74 1.867 2.370 -6.816 1.00 0.42 H new ATOM 0 HB2 MET A 74 -0.202 1.580 -5.221 1.00 0.56 H new ATOM 0 HB3 MET A 74 -1.110 2.180 -6.595 1.00 0.56 H new ATOM 0 HG2 MET A 74 1.087 0.649 -7.616 1.00 0.89 H new ATOM 0 HG3 MET A 74 0.361 -0.285 -6.324 1.00 0.89 H new ATOM 0 HE1 MET A 74 -1.275 0.569 -10.504 1.00 2.51 H new ATOM 0 HE2 MET A 74 -1.250 1.974 -9.412 1.00 2.51 H new ATOM 0 HE3 MET A 74 0.259 1.103 -9.775 1.00 2.51 H new ATOM 1146 N HIS A 75 -0.327 4.791 -7.350 1.00 0.53 N ATOM 1147 CA HIS A 75 -0.824 5.724 -8.354 1.00 0.65 C ATOM 1148 C HIS A 75 -0.015 7.016 -8.429 1.00 0.67 C ATOM 1149 O HIS A 75 -0.199 7.724 -9.415 1.00 0.92 O ATOM 1150 CB HIS A 75 -2.314 6.029 -8.161 1.00 0.72 C ATOM 1151 CG HIS A 75 -2.552 7.024 -7.063 1.00 0.72 C ATOM 1152 ND1 HIS A 75 -2.415 8.399 -7.181 1.00 0.78 N ATOM 1153 CD2 HIS A 75 -2.757 6.708 -5.753 1.00 0.89 C ATOM 1154 CE1 HIS A 75 -2.518 8.915 -5.942 1.00 0.95 C ATOM 1155 NE2 HIS A 75 -2.723 7.907 -5.073 1.00 1.01 N ATOM 0 H HIS A 75 -0.669 4.968 -6.405 1.00 0.53 H new ATOM 0 HA HIS A 75 -0.698 5.217 -9.311 1.00 0.65 H new ATOM 0 HB2 HIS A 75 -2.728 6.413 -9.093 1.00 0.72 H new ATOM 0 HB3 HIS A 75 -2.846 5.105 -7.933 1.00 0.72 H new ATOM 0 HD1 HIS A 75 -2.265 8.921 -8.044 1.00 0.78 H new ATOM 0 HD2 HIS A 75 -2.913 5.724 -5.335 1.00 0.89 H new ATOM 0 HE1 HIS A 75 -2.448 9.962 -5.687 1.00 0.95 H new ATOM 1164 N SER A 76 0.746 7.383 -7.386 1.00 0.58 N ATOM 1165 CA SER A 76 1.441 8.658 -7.244 1.00 0.62 C ATOM 1166 C SER A 76 1.883 9.211 -8.584 1.00 0.73 C ATOM 1167 O SER A 76 2.694 8.623 -9.282 1.00 0.89 O ATOM 1168 CB SER A 76 2.615 8.515 -6.278 1.00 0.66 C ATOM 1169 OG SER A 76 2.096 8.405 -4.971 1.00 1.17 O ATOM 0 H SER A 76 0.896 6.767 -6.587 1.00 0.58 H new ATOM 0 HA SER A 76 0.740 9.381 -6.826 1.00 0.62 H new ATOM 0 HB2 SER A 76 3.208 7.635 -6.527 1.00 0.66 H new ATOM 0 HB3 SER A 76 3.277 9.378 -6.353 1.00 0.66 H new ATOM 0 HG SER A 76 2.800 8.609 -4.321 1.00 1.17 H new ATOM 1175 N THR A 77 1.297 10.352 -8.933 1.00 0.76 N ATOM 1176 CA THR A 77 1.497 11.066 -10.185 1.00 0.89 C ATOM 1177 C THR A 77 2.979 11.159 -10.530 1.00 0.89 C ATOM 1178 O THR A 77 3.377 11.009 -11.687 1.00 0.98 O ATOM 1179 CB THR A 77 0.864 12.452 -10.027 1.00 1.01 C ATOM 1180 OG1 THR A 77 1.030 12.913 -8.699 1.00 0.97 O ATOM 1181 CG2 THR A 77 -0.640 12.378 -10.296 1.00 1.15 C ATOM 0 H THR A 77 0.636 10.826 -8.317 1.00 0.76 H new ATOM 0 HA THR A 77 1.025 10.534 -11.011 1.00 0.89 H new ATOM 0 HB THR A 77 1.349 13.125 -10.734 1.00 1.01 H new ATOM 0 HG1 THR A 77 0.624 13.800 -8.608 1.00 0.97 H new ATOM 0 HG21 THR A 77 -1.079 13.369 -10.181 1.00 1.15 H new ATOM 0 HG22 THR A 77 -0.811 12.021 -11.312 1.00 1.15 H new ATOM 0 HG23 THR A 77 -1.103 11.691 -9.587 1.00 1.15 H new ATOM 1189 N ASP A 78 3.796 11.389 -9.506 1.00 0.83 N ATOM 1190 CA ASP A 78 5.231 11.236 -9.633 1.00 0.87 C ATOM 1191 C ASP A 78 5.574 9.774 -9.937 1.00 0.82 C ATOM 1192 O ASP A 78 5.573 8.910 -9.061 1.00 0.71 O ATOM 1193 CB ASP A 78 5.926 11.712 -8.358 1.00 0.90 C ATOM 1194 CG ASP A 78 7.404 11.356 -8.427 1.00 1.12 C ATOM 1195 OD1 ASP A 78 7.933 11.329 -9.563 1.00 1.40 O ATOM 1196 OD2 ASP A 78 7.967 11.018 -7.365 1.00 2.48 O ATOM 0 H ASP A 78 3.483 11.682 -8.581 1.00 0.83 H new ATOM 0 HA ASP A 78 5.587 11.850 -10.460 1.00 0.87 H new ATOM 0 HB2 ASP A 78 5.805 12.789 -8.245 1.00 0.90 H new ATOM 0 HB3 ASP A 78 5.468 11.246 -7.485 1.00 0.90 H new ATOM 1201 N HIS A 79 5.928 9.497 -11.193 1.00 0.94 N ATOM 1202 CA HIS A 79 6.372 8.168 -11.591 1.00 0.94 C ATOM 1203 C HIS A 79 7.492 7.657 -10.691 1.00 0.86 C ATOM 1204 O HIS A 79 7.560 6.449 -10.463 1.00 0.79 O ATOM 1205 CB HIS A 79 6.794 8.134 -13.065 1.00 1.10 C ATOM 1206 CG HIS A 79 5.636 7.865 -13.992 1.00 1.68 C ATOM 1207 ND1 HIS A 79 5.372 6.656 -14.611 1.00 3.24 N ATOM 1208 CD2 HIS A 79 4.656 8.751 -14.341 1.00 3.28 C ATOM 1209 CE1 HIS A 79 4.247 6.810 -15.335 1.00 4.64 C ATOM 1210 NE2 HIS A 79 3.798 8.076 -15.190 1.00 4.67 N ATOM 0 H HIS A 79 5.914 10.180 -11.951 1.00 0.94 H new ATOM 0 HA HIS A 79 5.521 7.498 -11.473 1.00 0.94 H new ATOM 0 HB2 HIS A 79 7.253 9.086 -13.330 1.00 1.10 H new ATOM 0 HB3 HIS A 79 7.553 7.364 -13.204 1.00 1.10 H new ATOM 0 HD2 HIS A 79 4.569 9.778 -14.017 1.00 3.28 H new ATOM 0 HE1 HIS A 79 3.779 6.044 -15.935 1.00 4.64 H new ATOM 0 HE2 HIS A 79 2.966 8.468 -15.632 1.00 4.67 H new ATOM 1219 N ALA A 80 8.368 8.534 -10.199 1.00 0.90 N ATOM 1220 CA ALA A 80 9.437 8.103 -9.322 1.00 0.89 C ATOM 1221 C ALA A 80 8.857 7.435 -8.087 1.00 0.69 C ATOM 1222 O ALA A 80 9.228 6.303 -7.819 1.00 0.55 O ATOM 1223 CB ALA A 80 10.334 9.264 -8.924 1.00 1.05 C ATOM 0 H ALA A 80 8.353 9.535 -10.395 1.00 0.90 H new ATOM 0 HA ALA A 80 10.050 7.384 -9.865 1.00 0.89 H new ATOM 0 HB1 ALA A 80 11.125 8.904 -8.266 1.00 1.05 H new ATOM 0 HB2 ALA A 80 10.777 9.704 -9.817 1.00 1.05 H new ATOM 0 HB3 ALA A 80 9.744 10.018 -8.403 1.00 1.05 H new ATOM 1229 N GLU A 81 7.950 8.092 -7.353 1.00 0.71 N ATOM 1230 CA GLU A 81 7.297 7.552 -6.166 1.00 0.57 C ATOM 1231 C GLU A 81 6.885 6.109 -6.380 1.00 0.48 C ATOM 1232 O GLU A 81 7.141 5.230 -5.554 1.00 0.45 O ATOM 1233 CB GLU A 81 6.079 8.399 -5.768 1.00 0.52 C ATOM 1234 CG GLU A 81 6.318 9.313 -4.564 1.00 0.66 C ATOM 1235 CD GLU A 81 4.979 9.885 -4.094 1.00 1.66 C ATOM 1236 OE1 GLU A 81 4.292 9.189 -3.308 1.00 2.61 O ATOM 1237 OE2 GLU A 81 4.585 10.962 -4.589 1.00 2.71 O ATOM 0 H GLU A 81 7.646 9.039 -7.579 1.00 0.71 H new ATOM 0 HA GLU A 81 8.020 7.587 -5.351 1.00 0.57 H new ATOM 0 HB2 GLU A 81 5.781 9.010 -6.620 1.00 0.52 H new ATOM 0 HB3 GLU A 81 5.245 7.734 -5.545 1.00 0.52 H new ATOM 0 HG2 GLU A 81 6.792 8.755 -3.757 1.00 0.66 H new ATOM 0 HG3 GLU A 81 6.998 10.121 -4.835 1.00 0.66 H new ATOM 1244 N ARG A 82 6.274 5.862 -7.530 1.00 0.47 N ATOM 1245 CA ARG A 82 5.764 4.536 -7.821 1.00 0.39 C ATOM 1246 C ARG A 82 6.923 3.555 -7.902 1.00 0.35 C ATOM 1247 O ARG A 82 6.900 2.507 -7.263 1.00 0.29 O ATOM 1248 CB ARG A 82 5.003 4.557 -9.138 1.00 0.47 C ATOM 1249 CG ARG A 82 3.792 5.477 -9.040 1.00 0.53 C ATOM 1250 CD ARG A 82 3.307 5.794 -10.443 1.00 0.55 C ATOM 1251 NE ARG A 82 2.366 4.771 -10.913 1.00 0.67 N ATOM 1252 CZ ARG A 82 2.628 3.691 -11.652 1.00 1.87 C ATOM 1253 NH1 ARG A 82 3.867 3.441 -12.076 1.00 3.27 N ATOM 1254 NH2 ARG A 82 1.636 2.850 -11.947 1.00 1.99 N ATOM 0 H ARG A 82 6.122 6.553 -8.265 1.00 0.47 H new ATOM 0 HA ARG A 82 5.086 4.223 -7.027 1.00 0.39 H new ATOM 0 HB2 ARG A 82 5.660 4.895 -9.939 1.00 0.47 H new ATOM 0 HB3 ARG A 82 4.681 3.548 -9.395 1.00 0.47 H new ATOM 0 HG2 ARG A 82 2.999 4.998 -8.465 1.00 0.53 H new ATOM 0 HG3 ARG A 82 4.056 6.395 -8.515 1.00 0.53 H new ATOM 0 HD2 ARG A 82 2.824 6.771 -10.453 1.00 0.55 H new ATOM 0 HD3 ARG A 82 4.158 5.852 -11.122 1.00 0.55 H new ATOM 0 HE ARG A 82 1.391 4.901 -10.641 1.00 0.67 H new ATOM 0 HH11 ARG A 82 4.626 4.078 -11.836 1.00 3.27 H new ATOM 0 HH12 ARG A 82 4.055 2.612 -12.640 1.00 3.27 H new ATOM 0 HH21 ARG A 82 0.692 3.036 -11.609 1.00 1.99 H new ATOM 0 HH22 ARG A 82 1.821 2.020 -12.511 1.00 1.99 H new ATOM 1268 N LEU A 83 7.940 3.887 -8.697 1.00 0.41 N ATOM 1269 CA LEU A 83 9.135 3.071 -8.807 1.00 0.41 C ATOM 1270 C LEU A 83 9.950 3.029 -7.519 1.00 0.41 C ATOM 1271 O LEU A 83 10.736 2.103 -7.374 1.00 0.41 O ATOM 1272 CB LEU A 83 10.029 3.505 -9.974 1.00 0.47 C ATOM 1273 CG LEU A 83 9.580 2.995 -11.350 1.00 0.49 C ATOM 1274 CD1 LEU A 83 8.990 1.583 -11.325 1.00 0.46 C ATOM 1275 CD2 LEU A 83 8.553 3.919 -12.002 1.00 0.52 C ATOM 0 H LEU A 83 7.953 4.726 -9.277 1.00 0.41 H new ATOM 0 HA LEU A 83 8.772 2.062 -9.003 1.00 0.41 H new ATOM 0 HB2 LEU A 83 10.066 4.594 -10.000 1.00 0.47 H new ATOM 0 HB3 LEU A 83 11.044 3.156 -9.786 1.00 0.47 H new ATOM 0 HG LEU A 83 10.500 2.977 -11.934 1.00 0.49 H new ATOM 0 HD11 LEU A 83 8.696 1.293 -12.334 1.00 0.46 H new ATOM 0 HD12 LEU A 83 9.737 0.883 -10.950 1.00 0.46 H new ATOM 0 HD13 LEU A 83 8.116 1.565 -10.674 1.00 0.46 H new ATOM 0 HD21 LEU A 83 8.266 3.516 -12.973 1.00 0.52 H new ATOM 0 HD22 LEU A 83 7.672 3.991 -11.364 1.00 0.52 H new ATOM 0 HD23 LEU A 83 8.987 4.910 -12.134 1.00 0.52 H new ATOM 1287 N LYS A 84 9.793 3.951 -6.567 1.00 0.43 N ATOM 1288 CA LYS A 84 10.407 3.739 -5.262 1.00 0.45 C ATOM 1289 C LYS A 84 9.693 2.563 -4.618 1.00 0.35 C ATOM 1290 O LYS A 84 10.349 1.688 -4.076 1.00 0.40 O ATOM 1291 CB LYS A 84 10.352 4.977 -4.348 1.00 0.54 C ATOM 1292 CG LYS A 84 11.544 5.937 -4.510 1.00 0.72 C ATOM 1293 CD LYS A 84 11.215 7.157 -5.379 1.00 0.85 C ATOM 1294 CE LYS A 84 12.351 8.187 -5.423 1.00 1.01 C ATOM 1295 NZ LYS A 84 12.617 8.802 -4.105 1.00 1.86 N ATOM 0 H LYS A 84 9.267 4.819 -6.670 1.00 0.43 H new ATOM 0 HA LYS A 84 11.469 3.538 -5.402 1.00 0.45 H new ATOM 0 HB2 LYS A 84 9.431 5.523 -4.550 1.00 0.54 H new ATOM 0 HB3 LYS A 84 10.305 4.646 -3.310 1.00 0.54 H new ATOM 0 HG2 LYS A 84 11.868 6.275 -3.526 1.00 0.72 H new ATOM 0 HG3 LYS A 84 12.381 5.397 -4.953 1.00 0.72 H new ATOM 0 HD2 LYS A 84 10.994 6.824 -6.393 1.00 0.85 H new ATOM 0 HD3 LYS A 84 10.313 7.635 -4.997 1.00 0.85 H new ATOM 0 HE2 LYS A 84 13.259 7.704 -5.784 1.00 1.01 H new ATOM 0 HE3 LYS A 84 12.099 8.969 -6.140 1.00 1.01 H new ATOM 0 HZ1 LYS A 84 13.269 9.604 -4.221 1.00 1.86 H new ATOM 0 HZ2 LYS A 84 11.724 9.139 -3.693 1.00 1.86 H new ATOM 0 HZ3 LYS A 84 13.045 8.096 -3.473 1.00 1.86 H new ATOM 1309 N VAL A 85 8.365 2.503 -4.684 1.00 0.28 N ATOM 1310 CA VAL A 85 7.674 1.351 -4.128 1.00 0.23 C ATOM 1311 C VAL A 85 8.036 0.072 -4.867 1.00 0.25 C ATOM 1312 O VAL A 85 8.327 -0.903 -4.197 1.00 0.47 O ATOM 1313 CB VAL A 85 6.168 1.598 -3.993 1.00 0.25 C ATOM 1314 CG1 VAL A 85 5.393 0.366 -3.507 1.00 0.31 C ATOM 1315 CG2 VAL A 85 6.037 2.686 -2.935 1.00 0.38 C ATOM 0 H VAL A 85 7.766 3.214 -5.103 1.00 0.28 H new ATOM 0 HA VAL A 85 8.027 1.204 -3.107 1.00 0.23 H new ATOM 0 HB VAL A 85 5.755 1.861 -4.967 1.00 0.25 H new ATOM 0 HG11 VAL A 85 4.333 0.609 -3.433 1.00 0.31 H new ATOM 0 HG12 VAL A 85 5.529 -0.452 -4.214 1.00 0.31 H new ATOM 0 HG13 VAL A 85 5.765 0.065 -2.528 1.00 0.31 H new ATOM 0 HG21 VAL A 85 4.983 2.919 -2.781 1.00 0.38 H new ATOM 0 HG22 VAL A 85 6.472 2.337 -1.998 1.00 0.38 H new ATOM 0 HG23 VAL A 85 6.562 3.582 -3.267 1.00 0.38 H new ATOM 1325 N GLN A 86 8.059 0.011 -6.199 1.00 0.26 N ATOM 1326 CA GLN A 86 8.447 -1.249 -6.834 1.00 0.32 C ATOM 1327 C GLN A 86 9.885 -1.633 -6.496 1.00 0.36 C ATOM 1328 O GLN A 86 10.153 -2.776 -6.144 1.00 0.44 O ATOM 1329 CB GLN A 86 8.302 -1.193 -8.362 1.00 0.45 C ATOM 1330 CG GLN A 86 6.882 -1.515 -8.823 1.00 0.63 C ATOM 1331 CD GLN A 86 6.887 -2.272 -10.148 1.00 1.03 C ATOM 1332 OE1 GLN A 86 7.112 -1.694 -11.203 1.00 1.72 O ATOM 1333 NE2 GLN A 86 6.659 -3.580 -10.112 1.00 1.71 N ATOM 0 H GLN A 86 7.827 0.776 -6.832 1.00 0.26 H new ATOM 0 HA GLN A 86 7.767 -2.003 -6.438 1.00 0.32 H new ATOM 0 HB2 GLN A 86 8.579 -0.200 -8.715 1.00 0.45 H new ATOM 0 HB3 GLN A 86 8.998 -1.898 -8.817 1.00 0.45 H new ATOM 0 HG2 GLN A 86 6.377 -2.111 -8.063 1.00 0.63 H new ATOM 0 HG3 GLN A 86 6.314 -0.591 -8.932 1.00 0.63 H new ATOM 0 HE21 GLN A 86 6.474 -4.041 -9.221 1.00 1.71 H new ATOM 0 HE22 GLN A 86 6.669 -4.123 -10.975 1.00 1.71 H new ATOM 1342 N LYS A 87 10.829 -0.709 -6.653 1.00 0.36 N ATOM 1343 CA LYS A 87 12.237 -0.974 -6.436 1.00 0.42 C ATOM 1344 C LYS A 87 12.469 -1.473 -5.014 1.00 0.41 C ATOM 1345 O LYS A 87 13.111 -2.498 -4.808 1.00 0.45 O ATOM 1346 CB LYS A 87 13.019 0.308 -6.742 1.00 0.54 C ATOM 1347 CG LYS A 87 14.511 0.052 -6.567 1.00 0.94 C ATOM 1348 CD LYS A 87 15.347 1.258 -6.997 1.00 0.98 C ATOM 1349 CE LYS A 87 16.676 0.705 -7.507 1.00 2.01 C ATOM 1350 NZ LYS A 87 17.671 1.769 -7.756 1.00 2.15 N ATOM 0 H LYS A 87 10.630 0.250 -6.937 1.00 0.36 H new ATOM 0 HA LYS A 87 12.589 -1.763 -7.101 1.00 0.42 H new ATOM 0 HB2 LYS A 87 12.813 0.637 -7.761 1.00 0.54 H new ATOM 0 HB3 LYS A 87 12.697 1.110 -6.077 1.00 0.54 H new ATOM 0 HG2 LYS A 87 14.720 -0.182 -5.523 1.00 0.94 H new ATOM 0 HG3 LYS A 87 14.802 -0.820 -7.153 1.00 0.94 H new ATOM 0 HD2 LYS A 87 14.838 1.825 -7.777 1.00 0.98 H new ATOM 0 HD3 LYS A 87 15.505 1.938 -6.160 1.00 0.98 H new ATOM 0 HE2 LYS A 87 17.077 0.000 -6.778 1.00 2.01 H new ATOM 0 HE3 LYS A 87 16.505 0.148 -8.428 1.00 2.01 H new ATOM 0 HZ1 LYS A 87 18.555 1.344 -8.101 1.00 2.15 H new ATOM 0 HZ2 LYS A 87 17.303 2.428 -8.471 1.00 2.15 H new ATOM 0 HZ3 LYS A 87 17.856 2.285 -6.872 1.00 2.15 H new ATOM 1364 N ASN A 88 11.966 -0.724 -4.036 1.00 0.39 N ATOM 1365 CA ASN A 88 12.108 -1.039 -2.625 1.00 0.37 C ATOM 1366 C ASN A 88 11.329 -2.304 -2.282 1.00 0.46 C ATOM 1367 O ASN A 88 11.744 -3.033 -1.391 1.00 0.90 O ATOM 1368 CB ASN A 88 11.602 0.118 -1.748 1.00 0.40 C ATOM 1369 CG ASN A 88 12.411 1.406 -1.885 1.00 0.52 C ATOM 1370 OD1 ASN A 88 13.162 1.601 -2.837 1.00 0.86 O ATOM 1371 ND2 ASN A 88 12.273 2.318 -0.931 1.00 1.04 N ATOM 0 H ASN A 88 11.440 0.133 -4.209 1.00 0.39 H new ATOM 0 HA ASN A 88 13.168 -1.197 -2.426 1.00 0.37 H new ATOM 0 HB2 ASN A 88 10.563 0.326 -2.004 1.00 0.40 H new ATOM 0 HB3 ASN A 88 11.617 -0.198 -0.705 1.00 0.40 H new ATOM 0 HD21 ASN A 88 12.794 3.193 -0.983 1.00 1.04 H new ATOM 0 HD22 ASN A 88 11.646 2.144 -0.146 1.00 1.04 H new ATOM 1378 N ALA A 89 10.196 -2.530 -2.956 1.00 0.30 N ATOM 1379 CA ALA A 89 9.246 -3.600 -2.696 1.00 0.30 C ATOM 1380 C ALA A 89 8.803 -4.244 -4.009 1.00 0.36 C ATOM 1381 O ALA A 89 7.730 -3.923 -4.532 1.00 0.43 O ATOM 1382 CB ALA A 89 8.013 -3.055 -1.974 1.00 0.36 C ATOM 0 H ALA A 89 9.909 -1.938 -3.735 1.00 0.30 H new ATOM 0 HA ALA A 89 9.737 -4.344 -2.068 1.00 0.30 H new ATOM 0 HB1 ALA A 89 7.312 -3.868 -1.787 1.00 0.36 H new ATOM 0 HB2 ALA A 89 8.314 -2.610 -1.026 1.00 0.36 H new ATOM 0 HB3 ALA A 89 7.533 -2.298 -2.594 1.00 0.36 H new ATOM 1388 N PRO A 90 9.575 -5.202 -4.533 1.00 0.46 N ATOM 1389 CA PRO A 90 9.314 -5.833 -5.821 1.00 0.58 C ATOM 1390 C PRO A 90 8.254 -6.940 -5.697 1.00 0.74 C ATOM 1391 O PRO A 90 8.450 -8.058 -6.165 1.00 1.64 O ATOM 1392 CB PRO A 90 10.691 -6.355 -6.252 1.00 0.69 C ATOM 1393 CG PRO A 90 11.358 -6.712 -4.923 1.00 0.65 C ATOM 1394 CD PRO A 90 10.868 -5.598 -4.003 1.00 0.54 C ATOM 0 HA PRO A 90 8.894 -5.153 -6.562 1.00 0.58 H new ATOM 0 HB2 PRO A 90 10.606 -7.223 -6.906 1.00 0.69 H new ATOM 0 HB3 PRO A 90 11.256 -5.599 -6.797 1.00 0.69 H new ATOM 0 HG2 PRO A 90 11.054 -7.696 -4.567 1.00 0.65 H new ATOM 0 HG3 PRO A 90 12.445 -6.724 -5.004 1.00 0.65 H new ATOM 0 HD2 PRO A 90 10.781 -5.948 -2.974 1.00 0.54 H new ATOM 0 HD3 PRO A 90 11.564 -4.759 -3.997 1.00 0.54 H new ATOM 1402 N LYS A 91 7.127 -6.643 -5.044 1.00 0.51 N ATOM 1403 CA LYS A 91 6.063 -7.578 -4.714 1.00 0.53 C ATOM 1404 C LYS A 91 4.829 -6.821 -4.226 1.00 0.53 C ATOM 1405 O LYS A 91 3.756 -6.981 -4.799 1.00 0.66 O ATOM 1406 CB LYS A 91 6.579 -8.630 -3.715 1.00 0.55 C ATOM 1407 CG LYS A 91 7.302 -8.035 -2.490 1.00 1.09 C ATOM 1408 CD LYS A 91 8.389 -8.962 -1.920 1.00 1.17 C ATOM 1409 CE LYS A 91 7.995 -9.558 -0.559 1.00 1.92 C ATOM 1410 NZ LYS A 91 9.166 -10.064 0.195 1.00 2.35 N ATOM 0 H LYS A 91 6.928 -5.697 -4.718 1.00 0.51 H new ATOM 0 HA LYS A 91 5.752 -8.125 -5.604 1.00 0.53 H new ATOM 0 HB2 LYS A 91 5.738 -9.231 -3.370 1.00 0.55 H new ATOM 0 HB3 LYS A 91 7.261 -9.304 -4.234 1.00 0.55 H new ATOM 0 HG2 LYS A 91 7.755 -7.084 -2.770 1.00 1.09 H new ATOM 0 HG3 LYS A 91 6.569 -7.823 -1.711 1.00 1.09 H new ATOM 0 HD2 LYS A 91 8.580 -9.770 -2.626 1.00 1.17 H new ATOM 0 HD3 LYS A 91 9.319 -8.404 -1.814 1.00 1.17 H new ATOM 0 HE2 LYS A 91 7.485 -8.798 0.034 1.00 1.92 H new ATOM 0 HE3 LYS A 91 7.286 -10.371 -0.713 1.00 1.92 H new ATOM 0 HZ1 LYS A 91 8.840 -10.576 1.040 1.00 2.35 H new ATOM 0 HZ2 LYS A 91 9.716 -10.708 -0.409 1.00 2.35 H new ATOM 0 HZ3 LYS A 91 9.765 -9.264 0.484 1.00 2.35 H new ATOM 1424 N THR A 92 4.962 -5.949 -3.222 1.00 0.43 N ATOM 1425 CA THR A 92 3.851 -5.161 -2.684 1.00 0.40 C ATOM 1426 C THR A 92 3.092 -4.435 -3.785 1.00 0.42 C ATOM 1427 O THR A 92 1.866 -4.468 -3.832 1.00 0.44 O ATOM 1428 CB THR A 92 4.398 -4.149 -1.677 1.00 0.34 C ATOM 1429 OG1 THR A 92 5.321 -4.822 -0.861 1.00 0.37 O ATOM 1430 CG2 THR A 92 3.312 -3.559 -0.780 1.00 0.37 C ATOM 0 H THR A 92 5.852 -5.769 -2.757 1.00 0.43 H new ATOM 0 HA THR A 92 3.153 -5.840 -2.195 1.00 0.40 H new ATOM 0 HB THR A 92 4.847 -3.326 -2.233 1.00 0.34 H new ATOM 0 HG1 THR A 92 5.427 -4.336 -0.017 1.00 0.37 H new ATOM 0 HG21 THR A 92 3.760 -2.848 -0.086 1.00 0.37 H new ATOM 0 HG22 THR A 92 2.570 -3.049 -1.394 1.00 0.37 H new ATOM 0 HG23 THR A 92 2.830 -4.359 -0.218 1.00 0.37 H new ATOM 1438 N PHE A 93 3.818 -3.785 -4.692 1.00 0.42 N ATOM 1439 CA PHE A 93 3.173 -3.087 -5.797 1.00 0.47 C ATOM 1440 C PHE A 93 2.314 -4.028 -6.609 1.00 0.53 C ATOM 1441 O PHE A 93 1.173 -3.722 -6.952 1.00 0.57 O ATOM 1442 CB PHE A 93 4.249 -2.490 -6.696 1.00 0.49 C ATOM 1443 CG PHE A 93 3.807 -1.321 -7.553 1.00 0.66 C ATOM 1444 CD1 PHE A 93 3.060 -1.536 -8.726 1.00 1.64 C ATOM 1445 CD2 PHE A 93 4.189 -0.015 -7.200 1.00 1.75 C ATOM 1446 CE1 PHE A 93 2.700 -0.448 -9.541 1.00 1.71 C ATOM 1447 CE2 PHE A 93 3.832 1.071 -8.013 1.00 1.91 C ATOM 1448 CZ PHE A 93 3.088 0.856 -9.185 1.00 1.13 C ATOM 0 H PHE A 93 4.836 -3.728 -4.684 1.00 0.42 H new ATOM 0 HA PHE A 93 2.533 -2.304 -5.390 1.00 0.47 H new ATOM 0 HB2 PHE A 93 5.081 -2.166 -6.071 1.00 0.49 H new ATOM 0 HB3 PHE A 93 4.628 -3.275 -7.350 1.00 0.49 H new ATOM 0 HD1 PHE A 93 2.763 -2.537 -9.001 1.00 1.64 H new ATOM 0 HD2 PHE A 93 4.760 0.153 -6.299 1.00 1.75 H new ATOM 0 HE1 PHE A 93 2.126 -0.614 -10.440 1.00 1.71 H new ATOM 0 HE2 PHE A 93 4.129 2.072 -7.738 1.00 1.91 H new ATOM 0 HZ PHE A 93 2.814 1.692 -9.812 1.00 1.13 H new ATOM 1458 N GLN A 94 2.892 -5.179 -6.933 1.00 0.56 N ATOM 1459 CA GLN A 94 2.189 -6.163 -7.717 1.00 0.65 C ATOM 1460 C GLN A 94 0.933 -6.625 -6.980 1.00 0.59 C ATOM 1461 O GLN A 94 -0.050 -6.945 -7.627 1.00 0.63 O ATOM 1462 CB GLN A 94 3.100 -7.344 -8.063 1.00 0.77 C ATOM 1463 CG GLN A 94 2.537 -8.056 -9.295 1.00 1.20 C ATOM 1464 CD GLN A 94 3.203 -9.405 -9.514 1.00 1.27 C ATOM 1465 OE1 GLN A 94 4.389 -9.478 -9.814 1.00 1.85 O ATOM 1466 NE2 GLN A 94 2.455 -10.489 -9.360 1.00 1.70 N ATOM 0 H GLN A 94 3.839 -5.444 -6.663 1.00 0.56 H new ATOM 0 HA GLN A 94 1.883 -5.704 -8.657 1.00 0.65 H new ATOM 0 HB2 GLN A 94 4.113 -6.994 -8.259 1.00 0.77 H new ATOM 0 HB3 GLN A 94 3.159 -8.035 -7.222 1.00 0.77 H new ATOM 0 HG2 GLN A 94 1.462 -8.195 -9.176 1.00 1.20 H new ATOM 0 HG3 GLN A 94 2.682 -7.430 -10.176 1.00 1.20 H new ATOM 0 HE21 GLN A 94 1.470 -10.398 -9.110 1.00 1.70 H new ATOM 0 HE22 GLN A 94 2.864 -11.414 -9.492 1.00 1.70 H new ATOM 1475 N PHE A 95 0.942 -6.641 -5.644 1.00 0.54 N ATOM 1476 CA PHE A 95 -0.170 -7.128 -4.833 1.00 0.53 C ATOM 1477 C PHE A 95 -1.406 -6.286 -5.125 1.00 0.53 C ATOM 1478 O PHE A 95 -2.436 -6.802 -5.552 1.00 0.58 O ATOM 1479 CB PHE A 95 0.235 -7.057 -3.351 1.00 0.54 C ATOM 1480 CG PHE A 95 -0.622 -7.786 -2.333 1.00 0.60 C ATOM 1481 CD1 PHE A 95 -2.026 -7.699 -2.334 1.00 0.75 C ATOM 1482 CD2 PHE A 95 0.024 -8.467 -1.289 1.00 0.87 C ATOM 1483 CE1 PHE A 95 -2.773 -8.341 -1.329 1.00 0.80 C ATOM 1484 CE2 PHE A 95 -0.715 -9.092 -0.270 1.00 1.05 C ATOM 1485 CZ PHE A 95 -2.118 -9.036 -0.296 1.00 0.87 C ATOM 0 H PHE A 95 1.733 -6.311 -5.091 1.00 0.54 H new ATOM 0 HA PHE A 95 -0.408 -8.164 -5.074 1.00 0.53 H new ATOM 0 HB2 PHE A 95 1.251 -7.442 -3.266 1.00 0.54 H new ATOM 0 HB3 PHE A 95 0.267 -6.006 -3.066 1.00 0.54 H new ATOM 0 HD1 PHE A 95 -2.531 -7.139 -3.107 1.00 0.75 H new ATOM 0 HD2 PHE A 95 1.103 -8.511 -1.269 1.00 0.87 H new ATOM 0 HE1 PHE A 95 -3.852 -8.300 -1.351 1.00 0.80 H new ATOM 0 HE2 PHE A 95 -0.207 -9.612 0.528 1.00 1.05 H new ATOM 0 HZ PHE A 95 -2.693 -9.526 0.476 1.00 0.87 H new ATOM 1495 N ILE A 96 -1.313 -4.982 -4.870 1.00 0.50 N ATOM 1496 CA ILE A 96 -2.379 -4.043 -5.178 1.00 0.55 C ATOM 1497 C ILE A 96 -2.753 -4.190 -6.649 1.00 0.56 C ATOM 1498 O ILE A 96 -3.931 -4.211 -6.978 1.00 0.64 O ATOM 1499 CB ILE A 96 -1.963 -2.601 -4.828 1.00 0.57 C ATOM 1500 CG1 ILE A 96 -1.970 -2.354 -3.307 1.00 0.79 C ATOM 1501 CG2 ILE A 96 -2.935 -1.580 -5.415 1.00 0.65 C ATOM 1502 CD1 ILE A 96 -0.663 -2.760 -2.644 1.00 0.72 C ATOM 0 H ILE A 96 -0.493 -4.551 -4.443 1.00 0.50 H new ATOM 0 HA ILE A 96 -3.256 -4.267 -4.570 1.00 0.55 H new ATOM 0 HB ILE A 96 -0.961 -2.484 -5.241 1.00 0.57 H new ATOM 0 HG12 ILE A 96 -2.158 -1.298 -3.115 1.00 0.79 H new ATOM 0 HG13 ILE A 96 -2.791 -2.911 -2.856 1.00 0.79 H new ATOM 0 HG21 ILE A 96 -2.611 -0.574 -5.148 1.00 0.65 H new ATOM 0 HG22 ILE A 96 -2.955 -1.679 -6.500 1.00 0.65 H new ATOM 0 HG23 ILE A 96 -3.934 -1.757 -5.016 1.00 0.65 H new ATOM 0 HD11 ILE A 96 -0.722 -2.565 -1.573 1.00 0.72 H new ATOM 0 HD12 ILE A 96 -0.486 -3.823 -2.810 1.00 0.72 H new ATOM 0 HD13 ILE A 96 0.157 -2.184 -3.073 1.00 0.72 H new ATOM 1514 N ASN A 97 -1.770 -4.286 -7.545 1.00 0.55 N ATOM 1515 CA ASN A 97 -2.076 -4.369 -8.967 1.00 0.62 C ATOM 1516 C ASN A 97 -2.931 -5.599 -9.304 1.00 0.66 C ATOM 1517 O ASN A 97 -3.798 -5.537 -10.172 1.00 0.76 O ATOM 1518 CB ASN A 97 -0.778 -4.381 -9.777 1.00 0.67 C ATOM 1519 CG ASN A 97 -1.036 -3.967 -11.222 1.00 0.85 C ATOM 1520 OD1 ASN A 97 -1.811 -3.055 -11.492 1.00 1.64 O ATOM 1521 ND2 ASN A 97 -0.352 -4.589 -12.173 1.00 1.25 N ATOM 0 H ASN A 97 -0.776 -4.308 -7.315 1.00 0.55 H new ATOM 0 HA ASN A 97 -2.663 -3.490 -9.233 1.00 0.62 H new ATOM 0 HB2 ASN A 97 -0.055 -3.703 -9.324 1.00 0.67 H new ATOM 0 HB3 ASN A 97 -0.338 -5.378 -9.753 1.00 0.67 H new ATOM 0 HD21 ASN A 97 -0.466 -4.311 -13.148 1.00 1.25 H new ATOM 0 HD22 ASN A 97 0.288 -5.345 -11.930 1.00 1.25 H new ATOM 1528 N ASP A 98 -2.659 -6.719 -8.630 1.00 0.63 N ATOM 1529 CA ASP A 98 -3.324 -8.004 -8.769 1.00 0.67 C ATOM 1530 C ASP A 98 -4.763 -7.878 -8.255 1.00 0.64 C ATOM 1531 O ASP A 98 -5.705 -8.379 -8.869 1.00 0.76 O ATOM 1532 CB ASP A 98 -2.522 -9.077 -7.995 1.00 0.82 C ATOM 1533 CG ASP A 98 -1.597 -9.914 -8.891 1.00 1.85 C ATOM 1534 OD1 ASP A 98 -2.120 -10.445 -9.892 1.00 2.38 O ATOM 1535 OD2 ASP A 98 -0.391 -10.054 -8.561 1.00 3.15 O ATOM 0 H ASP A 98 -1.919 -6.748 -7.928 1.00 0.63 H new ATOM 0 HA ASP A 98 -3.366 -8.310 -9.814 1.00 0.67 H new ATOM 0 HB2 ASP A 98 -1.925 -8.588 -7.225 1.00 0.82 H new ATOM 0 HB3 ASP A 98 -3.218 -9.742 -7.484 1.00 0.82 H new