USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=16 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 87 LYS NZ :NH3+ 148:sc= 0.851 (180deg=-0.653) USER MOD Set 1.2: A 88 ASN : amide:sc= 0.853 K(o=1.7,f=-5.5) USER MOD Single : A 16 HIS : no HE2:sc= 0.522 K(o=0.52,f=-3.2!) USER MOD Single : A 20 HIS : no HD1:sc= -3.81! C(o=-3.8!,f=-3.8!) USER MOD Single : A 49 LYS NZ :NH3+ -157:sc= -0.0678 (180deg=-0.449) USER MOD Single : A 53 SER OG : rot -44:sc= 0.541 USER MOD Single : A 54 ASN : amide:sc= 0.591 K(o=0.59,f=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.0614 USER MOD Single : A 57 SER OG : rot 180:sc= 0.00485 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 142:sc= 0.714 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 74 MET CE :methyl 150:sc= -0.211 (180deg=-2.28!) USER MOD Single : A 75 HIS : no HE2:sc= -1.81 K(o=-1.8,f=-4.3) USER MOD Single : A 76 SER OG : rot -169:sc= 0.449 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0277 USER MOD Single : A 79 HIS : no HE2:sc= 0.193 K(o=0.19,f=-3.3!) USER MOD Single : A 84 LYS NZ :NH3+ -163:sc= -0.22 (180deg=-0.442) USER MOD Single : A 86 GLN : amide:sc= -0.328 K(o=-0.33,f=-1.1) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 92 THR OG1 : rot -168:sc= -0.774 USER MOD Single : A 94 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 97 ASN :FLIP amide:sc= 0.777 F(o=0.26,f=0.78) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.178 11.449 1.680 1.00 0.48 N ATOM 184 CA PHE A 14 -7.443 10.992 1.113 1.00 0.50 C ATOM 185 C PHE A 14 -7.218 9.684 0.367 1.00 0.43 C ATOM 186 O PHE A 14 -7.895 8.684 0.583 1.00 0.50 O ATOM 187 CB PHE A 14 -7.996 12.075 0.176 1.00 0.56 C ATOM 188 CG PHE A 14 -9.245 11.675 -0.588 1.00 1.06 C ATOM 189 CD1 PHE A 14 -9.141 10.944 -1.787 1.00 2.67 C ATOM 190 CD2 PHE A 14 -10.514 12.041 -0.103 1.00 1.50 C ATOM 191 CE1 PHE A 14 -10.299 10.564 -2.488 1.00 3.39 C ATOM 192 CE2 PHE A 14 -11.672 11.673 -0.812 1.00 1.89 C ATOM 193 CZ PHE A 14 -11.565 10.932 -2.001 1.00 2.61 C ATOM 0 HA PHE A 14 -8.171 10.815 1.905 1.00 0.50 H new ATOM 0 HB2 PHE A 14 -8.216 12.967 0.763 1.00 0.56 H new ATOM 0 HB3 PHE A 14 -7.220 12.348 -0.540 1.00 0.56 H new ATOM 0 HD1 PHE A 14 -8.168 10.674 -2.170 1.00 2.67 H new ATOM 0 HD2 PHE A 14 -10.599 12.605 0.814 1.00 1.50 H new ATOM 0 HE1 PHE A 14 -10.216 9.990 -3.399 1.00 3.39 H new ATOM 0 HE2 PHE A 14 -12.645 11.961 -0.442 1.00 1.89 H new ATOM 0 HZ PHE A 14 -12.455 10.645 -2.541 1.00 2.61 H new ATOM 203 N ILE A 15 -6.241 9.682 -0.530 1.00 0.35 N ATOM 204 CA ILE A 15 -5.911 8.500 -1.311 1.00 0.34 C ATOM 205 C ILE A 15 -5.426 7.342 -0.424 1.00 0.32 C ATOM 206 O ILE A 15 -5.676 6.183 -0.748 1.00 0.35 O ATOM 207 CB ILE A 15 -4.884 8.862 -2.377 1.00 0.34 C ATOM 208 CG1 ILE A 15 -3.581 9.250 -1.669 1.00 0.34 C ATOM 209 CG2 ILE A 15 -5.437 9.951 -3.305 1.00 0.42 C ATOM 210 CD1 ILE A 15 -2.743 10.300 -2.370 1.00 0.50 C ATOM 0 H ILE A 15 -5.659 10.494 -0.735 1.00 0.35 H new ATOM 0 HA ILE A 15 -6.817 8.147 -1.803 1.00 0.34 H new ATOM 0 HB ILE A 15 -4.668 8.014 -3.027 1.00 0.34 H new ATOM 0 HG12 ILE A 15 -3.825 9.613 -0.671 1.00 0.34 H new ATOM 0 HG13 ILE A 15 -2.976 8.352 -1.543 1.00 0.34 H new ATOM 0 HG21 ILE A 15 -4.691 10.198 -4.061 1.00 0.42 H new ATOM 0 HG22 ILE A 15 -6.342 9.588 -3.793 1.00 0.42 H new ATOM 0 HG23 ILE A 15 -5.671 10.841 -2.722 1.00 0.42 H new ATOM 0 HD11 ILE A 15 -1.845 10.500 -1.785 1.00 0.50 H new ATOM 0 HD12 ILE A 15 -2.459 9.938 -3.358 1.00 0.50 H new ATOM 0 HD13 ILE A 15 -3.321 11.218 -2.472 1.00 0.50 H new ATOM 222 N HIS A 16 -4.719 7.637 0.677 1.00 0.31 N ATOM 223 CA HIS A 16 -4.274 6.619 1.626 1.00 0.33 C ATOM 224 C HIS A 16 -5.537 5.936 2.164 1.00 0.38 C ATOM 225 O HIS A 16 -5.669 4.715 2.108 1.00 0.38 O ATOM 226 CB HIS A 16 -3.431 7.284 2.738 1.00 0.37 C ATOM 227 CG HIS A 16 -3.007 6.440 3.923 1.00 0.40 C ATOM 228 ND1 HIS A 16 -1.719 6.374 4.416 1.00 0.48 N ATOM 229 CD2 HIS A 16 -3.827 5.839 4.843 1.00 0.54 C ATOM 230 CE1 HIS A 16 -1.745 5.718 5.590 1.00 0.53 C ATOM 231 NE2 HIS A 16 -3.019 5.384 5.875 1.00 0.57 N ATOM 0 H HIS A 16 -4.443 8.586 0.929 1.00 0.31 H new ATOM 0 HA HIS A 16 -3.633 5.869 1.163 1.00 0.33 H new ATOM 0 HB2 HIS A 16 -2.529 7.685 2.276 1.00 0.37 H new ATOM 0 HB3 HIS A 16 -3.997 8.133 3.121 1.00 0.37 H new ATOM 0 HD1 HIS A 16 -0.888 6.758 3.966 1.00 0.48 H new ATOM 0 HD2 HIS A 16 -4.900 5.739 4.777 1.00 0.54 H new ATOM 0 HE1 HIS A 16 -0.885 5.495 6.204 1.00 0.53 H new ATOM 240 N GLU A 17 -6.480 6.730 2.684 1.00 0.44 N ATOM 241 CA GLU A 17 -7.764 6.261 3.197 1.00 0.51 C ATOM 242 C GLU A 17 -8.453 5.384 2.158 1.00 0.51 C ATOM 243 O GLU A 17 -8.938 4.317 2.507 1.00 0.53 O ATOM 244 CB GLU A 17 -8.678 7.430 3.616 1.00 0.64 C ATOM 245 CG GLU A 17 -8.254 8.050 4.951 1.00 0.80 C ATOM 246 CD GLU A 17 -9.072 9.293 5.354 1.00 1.32 C ATOM 247 OE1 GLU A 17 -10.116 9.584 4.722 1.00 2.47 O ATOM 248 OE2 GLU A 17 -8.635 9.948 6.325 1.00 1.94 O ATOM 0 H GLU A 17 -6.365 7.741 2.760 1.00 0.44 H new ATOM 0 HA GLU A 17 -7.570 5.669 4.091 1.00 0.51 H new ATOM 0 HB2 GLU A 17 -8.662 8.196 2.841 1.00 0.64 H new ATOM 0 HB3 GLU A 17 -9.706 7.075 3.693 1.00 0.64 H new ATOM 0 HG2 GLU A 17 -8.346 7.298 5.734 1.00 0.80 H new ATOM 0 HG3 GLU A 17 -7.201 8.324 4.894 1.00 0.80 H new ATOM 255 N PHE A 18 -8.464 5.799 0.891 1.00 0.51 N ATOM 256 CA PHE A 18 -9.046 5.050 -0.219 1.00 0.55 C ATOM 257 C PHE A 18 -8.485 3.640 -0.274 1.00 0.50 C ATOM 258 O PHE A 18 -9.252 2.685 -0.185 1.00 0.50 O ATOM 259 CB PHE A 18 -8.813 5.818 -1.531 1.00 0.59 C ATOM 260 CG PHE A 18 -10.025 5.912 -2.429 1.00 0.74 C ATOM 261 CD1 PHE A 18 -10.980 6.917 -2.188 1.00 1.91 C ATOM 262 CD2 PHE A 18 -10.190 5.031 -3.514 1.00 2.28 C ATOM 263 CE1 PHE A 18 -12.100 7.040 -3.027 1.00 2.11 C ATOM 264 CE2 PHE A 18 -11.310 5.158 -4.355 1.00 2.41 C ATOM 265 CZ PHE A 18 -12.264 6.160 -4.112 1.00 1.42 C ATOM 0 H PHE A 18 -8.057 6.689 0.603 1.00 0.51 H new ATOM 0 HA PHE A 18 -10.121 4.952 -0.068 1.00 0.55 H new ATOM 0 HB2 PHE A 18 -8.476 6.826 -1.291 1.00 0.59 H new ATOM 0 HB3 PHE A 18 -8.006 5.334 -2.081 1.00 0.59 H new ATOM 0 HD1 PHE A 18 -10.852 7.595 -1.357 1.00 1.91 H new ATOM 0 HD2 PHE A 18 -9.458 4.259 -3.700 1.00 2.28 H new ATOM 0 HE1 PHE A 18 -12.834 7.809 -2.839 1.00 2.11 H new ATOM 0 HE2 PHE A 18 -11.437 4.484 -5.189 1.00 2.41 H new ATOM 0 HZ PHE A 18 -13.124 6.255 -4.759 1.00 1.42 H new ATOM 275 N GLY A 19 -7.161 3.496 -0.375 1.00 0.49 N ATOM 276 CA GLY A 19 -6.522 2.187 -0.341 1.00 0.50 C ATOM 277 C GLY A 19 -7.054 1.365 0.825 1.00 0.46 C ATOM 278 O GLY A 19 -7.433 0.205 0.675 1.00 0.45 O ATOM 0 H GLY A 19 -6.512 4.276 -0.481 1.00 0.49 H new ATOM 0 HA2 GLY A 19 -6.706 1.661 -1.278 1.00 0.50 H new ATOM 0 HA3 GLY A 19 -5.442 2.305 -0.248 1.00 0.50 H new ATOM 282 N HIS A 20 -7.125 1.985 2.001 1.00 0.46 N ATOM 283 CA HIS A 20 -7.605 1.307 3.190 1.00 0.46 C ATOM 284 C HIS A 20 -9.041 0.822 3.031 1.00 0.45 C ATOM 285 O HIS A 20 -9.346 -0.312 3.380 1.00 0.48 O ATOM 286 CB HIS A 20 -7.469 2.234 4.402 1.00 0.53 C ATOM 287 CG HIS A 20 -7.264 1.508 5.702 1.00 0.57 C ATOM 288 ND1 HIS A 20 -6.617 2.034 6.801 1.00 0.63 N ATOM 289 CD2 HIS A 20 -7.644 0.228 6.000 1.00 1.75 C ATOM 290 CE1 HIS A 20 -6.596 1.080 7.747 1.00 0.82 C ATOM 291 NE2 HIS A 20 -7.229 -0.019 7.289 1.00 1.79 N ATOM 0 H HIS A 20 -6.854 2.957 2.150 1.00 0.46 H new ATOM 0 HA HIS A 20 -6.991 0.420 3.346 1.00 0.46 H new ATOM 0 HB2 HIS A 20 -6.630 2.910 4.238 1.00 0.53 H new ATOM 0 HB3 HIS A 20 -8.365 2.850 4.478 1.00 0.53 H new ATOM 0 HD2 HIS A 20 -8.168 -0.456 5.350 1.00 1.75 H new ATOM 0 HE1 HIS A 20 -6.143 1.178 8.722 1.00 0.82 H new ATOM 0 HE2 HIS A 20 -7.375 -0.885 7.808 1.00 1.79 H new ATOM 300 N ALA A 21 -9.934 1.664 2.523 1.00 0.49 N ATOM 301 CA ALA A 21 -11.324 1.299 2.350 1.00 0.55 C ATOM 302 C ALA A 21 -11.421 0.104 1.409 1.00 0.58 C ATOM 303 O ALA A 21 -12.306 -0.733 1.565 1.00 0.67 O ATOM 304 CB ALA A 21 -12.117 2.501 1.833 1.00 0.66 C ATOM 0 H ALA A 21 -9.711 2.613 2.223 1.00 0.49 H new ATOM 0 HA ALA A 21 -11.757 1.008 3.307 1.00 0.55 H new ATOM 0 HB1 ALA A 21 -13.162 2.220 1.705 1.00 0.66 H new ATOM 0 HB2 ALA A 21 -12.047 3.319 2.550 1.00 0.66 H new ATOM 0 HB3 ALA A 21 -11.708 2.822 0.875 1.00 0.66 H new ATOM 310 N VAL A 22 -10.501 -0.019 0.447 1.00 0.56 N ATOM 311 CA VAL A 22 -10.526 -1.214 -0.396 1.00 0.64 C ATOM 312 C VAL A 22 -10.193 -2.471 0.399 1.00 0.59 C ATOM 313 O VAL A 22 -10.863 -3.488 0.233 1.00 0.64 O ATOM 314 CB VAL A 22 -9.645 -1.062 -1.649 1.00 0.77 C ATOM 315 CG1 VAL A 22 -9.815 -2.260 -2.592 1.00 0.86 C ATOM 316 CG2 VAL A 22 -10.024 0.202 -2.428 1.00 0.83 C ATOM 0 H VAL A 22 -9.766 0.657 0.240 1.00 0.56 H new ATOM 0 HA VAL A 22 -11.549 -1.329 -0.755 1.00 0.64 H new ATOM 0 HB VAL A 22 -8.612 -1.001 -1.306 1.00 0.77 H new ATOM 0 HG11 VAL A 22 -9.181 -2.126 -3.469 1.00 0.86 H new ATOM 0 HG12 VAL A 22 -9.528 -3.175 -2.073 1.00 0.86 H new ATOM 0 HG13 VAL A 22 -10.857 -2.332 -2.905 1.00 0.86 H new ATOM 0 HG21 VAL A 22 -9.389 0.290 -3.310 1.00 0.83 H new ATOM 0 HG22 VAL A 22 -11.067 0.140 -2.737 1.00 0.83 H new ATOM 0 HG23 VAL A 22 -9.885 1.076 -1.792 1.00 0.83 H new ATOM 326 N ASP A 23 -9.208 -2.405 1.292 1.00 0.54 N ATOM 327 CA ASP A 23 -8.874 -3.515 2.186 1.00 0.55 C ATOM 328 C ASP A 23 -10.078 -3.918 3.037 1.00 0.53 C ATOM 329 O ASP A 23 -10.241 -5.073 3.436 1.00 0.56 O ATOM 330 CB ASP A 23 -7.708 -3.077 3.083 1.00 0.56 C ATOM 331 CG ASP A 23 -6.931 -4.213 3.744 1.00 0.87 C ATOM 332 OD1 ASP A 23 -7.127 -5.385 3.358 1.00 1.67 O ATOM 333 OD2 ASP A 23 -6.128 -3.877 4.644 1.00 2.06 O ATOM 0 H ASP A 23 -8.619 -1.582 1.417 1.00 0.54 H new ATOM 0 HA ASP A 23 -8.588 -4.385 1.594 1.00 0.55 H new ATOM 0 HB2 ASP A 23 -7.015 -2.484 2.486 1.00 0.56 H new ATOM 0 HB3 ASP A 23 -8.097 -2.423 3.863 1.00 0.56 H new ATOM 692 N ASP A 46 3.567 -11.449 5.711 1.00 0.83 N ATOM 693 CA ASP A 46 4.860 -11.826 5.129 1.00 0.77 C ATOM 694 C ASP A 46 5.425 -10.673 4.297 1.00 0.56 C ATOM 695 O ASP A 46 6.471 -10.113 4.614 1.00 0.52 O ATOM 696 CB ASP A 46 4.628 -13.092 4.305 1.00 1.02 C ATOM 697 CG ASP A 46 5.890 -13.736 3.734 1.00 1.35 C ATOM 698 OD1 ASP A 46 6.970 -13.514 4.317 1.00 2.26 O ATOM 699 OD2 ASP A 46 5.736 -14.498 2.751 1.00 2.28 O ATOM 0 HA ASP A 46 5.604 -12.030 5.899 1.00 0.77 H new ATOM 0 HB2 ASP A 46 4.116 -13.824 4.930 1.00 1.02 H new ATOM 0 HB3 ASP A 46 3.957 -12.852 3.480 1.00 1.02 H new ATOM 704 N ILE A 47 4.671 -10.233 3.288 1.00 0.50 N ATOM 705 CA ILE A 47 4.967 -9.048 2.480 1.00 0.43 C ATOM 706 C ILE A 47 5.213 -7.846 3.403 1.00 0.35 C ATOM 707 O ILE A 47 6.245 -7.185 3.365 1.00 0.39 O ATOM 708 CB ILE A 47 3.785 -8.803 1.520 1.00 0.40 C ATOM 709 CG1 ILE A 47 3.592 -9.943 0.510 1.00 0.46 C ATOM 710 CG2 ILE A 47 3.883 -7.457 0.806 1.00 0.41 C ATOM 711 CD1 ILE A 47 4.496 -9.774 -0.702 1.00 0.53 C ATOM 0 H ILE A 47 3.813 -10.705 3.002 1.00 0.50 H new ATOM 0 HA ILE A 47 5.870 -9.196 1.887 1.00 0.43 H new ATOM 0 HB ILE A 47 2.898 -8.778 2.153 1.00 0.40 H new ATOM 0 HG12 ILE A 47 3.803 -10.897 0.992 1.00 0.46 H new ATOM 0 HG13 ILE A 47 2.551 -9.972 0.188 1.00 0.46 H new ATOM 0 HG21 ILE A 47 3.027 -7.334 0.142 1.00 0.41 H new ATOM 0 HG22 ILE A 47 3.889 -6.654 1.543 1.00 0.41 H new ATOM 0 HG23 ILE A 47 4.803 -7.421 0.222 1.00 0.41 H new ATOM 0 HD11 ILE A 47 4.333 -10.599 -1.396 1.00 0.53 H new ATOM 0 HD12 ILE A 47 4.266 -8.831 -1.199 1.00 0.53 H new ATOM 0 HD13 ILE A 47 5.538 -9.771 -0.381 1.00 0.53 H new ATOM 723 N PHE A 48 4.259 -7.555 4.283 1.00 0.31 N ATOM 724 CA PHE A 48 4.415 -6.487 5.255 1.00 0.30 C ATOM 725 C PHE A 48 5.643 -6.690 6.142 1.00 0.31 C ATOM 726 O PHE A 48 6.201 -5.725 6.650 1.00 0.32 O ATOM 727 CB PHE A 48 3.142 -6.432 6.092 1.00 0.37 C ATOM 728 CG PHE A 48 3.251 -5.551 7.313 1.00 0.38 C ATOM 729 CD1 PHE A 48 3.623 -4.212 7.161 1.00 0.36 C ATOM 730 CD2 PHE A 48 3.098 -6.090 8.600 1.00 0.43 C ATOM 731 CE1 PHE A 48 3.897 -3.418 8.279 1.00 0.42 C ATOM 732 CE2 PHE A 48 3.313 -5.283 9.732 1.00 0.46 C ATOM 733 CZ PHE A 48 3.740 -3.954 9.569 1.00 0.47 C ATOM 0 H PHE A 48 3.368 -8.048 4.340 1.00 0.31 H new ATOM 0 HA PHE A 48 4.573 -5.543 4.733 1.00 0.30 H new ATOM 0 HB2 PHE A 48 2.324 -6.072 5.468 1.00 0.37 H new ATOM 0 HB3 PHE A 48 2.882 -7.443 6.407 1.00 0.37 H new ATOM 0 HD1 PHE A 48 3.699 -3.787 6.171 1.00 0.36 H new ATOM 0 HD2 PHE A 48 2.815 -7.125 8.721 1.00 0.43 H new ATOM 0 HE1 PHE A 48 4.228 -2.398 8.152 1.00 0.42 H new ATOM 0 HE2 PHE A 48 3.151 -5.683 10.722 1.00 0.46 H new ATOM 0 HZ PHE A 48 3.948 -3.344 10.436 1.00 0.47 H new ATOM 743 N LYS A 49 6.075 -7.924 6.390 1.00 0.34 N ATOM 744 CA LYS A 49 7.219 -8.105 7.263 1.00 0.36 C ATOM 745 C LYS A 49 8.497 -7.601 6.609 1.00 0.36 C ATOM 746 O LYS A 49 9.276 -6.927 7.275 1.00 0.39 O ATOM 747 CB LYS A 49 7.350 -9.562 7.728 1.00 0.48 C ATOM 748 CG LYS A 49 6.827 -9.758 9.152 1.00 0.82 C ATOM 749 CD LYS A 49 5.382 -9.270 9.341 1.00 1.11 C ATOM 750 CE LYS A 49 5.241 -7.922 10.050 1.00 0.91 C ATOM 751 NZ LYS A 49 5.834 -7.940 11.400 1.00 0.96 N ATOM 0 H LYS A 49 5.666 -8.779 6.014 1.00 0.34 H new ATOM 0 HA LYS A 49 7.052 -7.501 8.155 1.00 0.36 H new ATOM 0 HB2 LYS A 49 6.799 -10.211 7.047 1.00 0.48 H new ATOM 0 HB3 LYS A 49 8.396 -9.865 7.681 1.00 0.48 H new ATOM 0 HG2 LYS A 49 6.883 -10.816 9.410 1.00 0.82 H new ATOM 0 HG3 LYS A 49 7.477 -9.226 9.847 1.00 0.82 H new ATOM 0 HD2 LYS A 49 4.908 -9.200 8.362 1.00 1.11 H new ATOM 0 HD3 LYS A 49 4.832 -10.021 9.909 1.00 1.11 H new ATOM 0 HE2 LYS A 49 5.722 -7.147 9.453 1.00 0.91 H new ATOM 0 HE3 LYS A 49 4.186 -7.659 10.122 1.00 0.91 H new ATOM 0 HZ1 LYS A 49 5.400 -7.193 11.980 1.00 0.96 H new ATOM 0 HZ2 LYS A 49 5.662 -8.865 11.842 1.00 0.96 H new ATOM 0 HZ3 LYS A 49 6.858 -7.774 11.331 1.00 0.96 H new ATOM 765 N GLU A 50 8.730 -7.950 5.347 1.00 0.39 N ATOM 766 CA GLU A 50 9.934 -7.512 4.657 1.00 0.45 C ATOM 767 C GLU A 50 9.705 -6.107 4.099 1.00 0.44 C ATOM 768 O GLU A 50 10.333 -5.136 4.522 1.00 0.47 O ATOM 769 CB GLU A 50 10.285 -8.539 3.567 1.00 0.55 C ATOM 770 CG GLU A 50 11.522 -8.165 2.735 1.00 1.41 C ATOM 771 CD GLU A 50 12.808 -8.064 3.562 1.00 1.58 C ATOM 772 OE1 GLU A 50 12.807 -8.565 4.709 1.00 1.85 O ATOM 773 OE2 GLU A 50 13.787 -7.501 3.027 1.00 2.82 O ATOM 0 H GLU A 50 8.105 -8.530 4.787 1.00 0.39 H new ATOM 0 HA GLU A 50 10.784 -7.456 5.337 1.00 0.45 H new ATOM 0 HB2 GLU A 50 10.454 -9.508 4.036 1.00 0.55 H new ATOM 0 HB3 GLU A 50 9.431 -8.652 2.899 1.00 0.55 H new ATOM 0 HG2 GLU A 50 11.661 -8.909 1.951 1.00 1.41 H new ATOM 0 HG3 GLU A 50 11.342 -7.211 2.240 1.00 1.41 H new ATOM 780 N GLU A 51 8.795 -5.978 3.137 1.00 0.42 N ATOM 781 CA GLU A 51 8.610 -4.728 2.413 1.00 0.41 C ATOM 782 C GLU A 51 8.009 -3.648 3.312 1.00 0.38 C ATOM 783 O GLU A 51 8.332 -2.463 3.171 1.00 0.40 O ATOM 784 CB GLU A 51 7.738 -4.952 1.180 1.00 0.39 C ATOM 785 CG GLU A 51 8.481 -5.674 0.047 1.00 0.71 C ATOM 786 CD GLU A 51 8.321 -7.192 -0.013 1.00 1.50 C ATOM 787 OE1 GLU A 51 7.930 -7.806 1.001 1.00 2.69 O ATOM 788 OE2 GLU A 51 8.546 -7.705 -1.132 1.00 2.57 O ATOM 0 H GLU A 51 8.172 -6.730 2.841 1.00 0.42 H new ATOM 0 HA GLU A 51 9.590 -4.379 2.088 1.00 0.41 H new ATOM 0 HB2 GLU A 51 6.861 -5.535 1.462 1.00 0.39 H new ATOM 0 HB3 GLU A 51 7.378 -3.990 0.816 1.00 0.39 H new ATOM 0 HG2 GLU A 51 8.144 -5.257 -0.902 1.00 0.71 H new ATOM 0 HG3 GLU A 51 9.543 -5.446 0.136 1.00 0.71 H new ATOM 795 N GLY A 52 7.162 -4.033 4.269 1.00 0.36 N ATOM 796 CA GLY A 52 6.628 -3.160 5.299 1.00 0.38 C ATOM 797 C GLY A 52 7.649 -2.760 6.364 1.00 0.36 C ATOM 798 O GLY A 52 7.333 -2.664 7.547 1.00 0.39 O ATOM 0 H GLY A 52 6.823 -4.992 4.345 1.00 0.36 H new ATOM 0 HA2 GLY A 52 6.236 -2.258 4.829 1.00 0.38 H new ATOM 0 HA3 GLY A 52 5.788 -3.658 5.784 1.00 0.38 H new ATOM 802 N SER A 53 8.871 -2.439 5.948 1.00 0.36 N ATOM 803 CA SER A 53 9.797 -1.646 6.728 1.00 0.41 C ATOM 804 C SER A 53 10.653 -0.785 5.788 1.00 0.37 C ATOM 805 O SER A 53 11.760 -0.402 6.166 1.00 0.46 O ATOM 806 CB SER A 53 10.635 -2.596 7.591 1.00 0.55 C ATOM 807 OG SER A 53 11.449 -1.872 8.493 1.00 1.58 O ATOM 0 H SER A 53 9.245 -2.730 5.045 1.00 0.36 H new ATOM 0 HA SER A 53 9.272 -0.960 7.393 1.00 0.41 H new ATOM 0 HB2 SER A 53 9.978 -3.266 8.145 1.00 0.55 H new ATOM 0 HB3 SER A 53 11.259 -3.220 6.951 1.00 0.55 H new ATOM 0 HG SER A 53 11.865 -1.118 8.025 1.00 1.58 H new ATOM 813 N ASN A 54 10.169 -0.475 4.575 1.00 0.36 N ATOM 814 CA ASN A 54 11.013 0.152 3.558 1.00 0.35 C ATOM 815 C ASN A 54 10.318 1.269 2.785 1.00 0.40 C ATOM 816 O ASN A 54 10.990 2.169 2.287 1.00 0.62 O ATOM 817 CB ASN A 54 11.545 -0.926 2.597 1.00 0.47 C ATOM 818 CG ASN A 54 12.957 -0.636 2.094 1.00 0.66 C ATOM 819 OD1 ASN A 54 13.836 -1.480 2.187 1.00 1.92 O ATOM 820 ND2 ASN A 54 13.230 0.546 1.559 1.00 2.28 N ATOM 0 H ASN A 54 9.208 -0.648 4.281 1.00 0.36 H new ATOM 0 HA ASN A 54 11.840 0.630 4.083 1.00 0.35 H new ATOM 0 HB2 ASN A 54 11.537 -1.891 3.103 1.00 0.47 H new ATOM 0 HB3 ASN A 54 10.872 -1.008 1.744 1.00 0.47 H new ATOM 0 HD21 ASN A 54 14.172 0.750 1.226 1.00 2.28 H new ATOM 0 HD22 ASN A 54 12.498 1.252 1.481 1.00 2.28 H new ATOM 827 N LEU A 55 8.994 1.229 2.640 1.00 0.27 N ATOM 828 CA LEU A 55 8.297 2.273 1.897 1.00 0.30 C ATOM 829 C LEU A 55 8.355 3.602 2.646 1.00 0.36 C ATOM 830 O LEU A 55 8.468 4.663 2.040 1.00 0.45 O ATOM 831 CB LEU A 55 6.833 1.878 1.652 1.00 0.26 C ATOM 832 CG LEU A 55 6.687 0.494 1.006 1.00 0.26 C ATOM 833 CD1 LEU A 55 5.221 0.249 0.636 1.00 0.30 C ATOM 834 CD2 LEU A 55 7.599 0.371 -0.220 1.00 0.28 C ATOM 0 H LEU A 55 8.393 0.498 3.020 1.00 0.27 H new ATOM 0 HA LEU A 55 8.797 2.390 0.936 1.00 0.30 H new ATOM 0 HB2 LEU A 55 6.296 1.889 2.600 1.00 0.26 H new ATOM 0 HB3 LEU A 55 6.363 2.624 1.011 1.00 0.26 H new ATOM 0 HG LEU A 55 6.995 -0.269 1.721 1.00 0.26 H new ATOM 0 HD11 LEU A 55 5.121 -0.735 0.177 1.00 0.30 H new ATOM 0 HD12 LEU A 55 4.606 0.294 1.535 1.00 0.30 H new ATOM 0 HD13 LEU A 55 4.891 1.013 -0.068 1.00 0.30 H new ATOM 0 HD21 LEU A 55 7.481 -0.618 -0.664 1.00 0.28 H new ATOM 0 HD22 LEU A 55 7.329 1.132 -0.952 1.00 0.28 H new ATOM 0 HD23 LEU A 55 8.637 0.511 0.083 1.00 0.28 H new ATOM 846 N THR A 56 8.205 3.535 3.966 1.00 0.33 N ATOM 847 CA THR A 56 8.091 4.677 4.864 1.00 0.35 C ATOM 848 C THR A 56 7.877 4.118 6.272 1.00 0.31 C ATOM 849 O THR A 56 7.526 2.946 6.425 1.00 0.26 O ATOM 850 CB THR A 56 6.971 5.650 4.426 1.00 0.39 C ATOM 851 OG1 THR A 56 6.603 6.513 5.487 1.00 0.44 O ATOM 852 CG2 THR A 56 5.703 4.948 3.943 1.00 0.38 C ATOM 0 H THR A 56 8.158 2.643 4.459 1.00 0.33 H new ATOM 0 HA THR A 56 9.000 5.278 4.840 1.00 0.35 H new ATOM 0 HB THR A 56 7.397 6.208 3.592 1.00 0.39 H new ATOM 0 HG1 THR A 56 5.895 7.119 5.185 1.00 0.44 H new ATOM 0 HG21 THR A 56 4.963 5.693 3.653 1.00 0.38 H new ATOM 0 HG22 THR A 56 5.940 4.319 3.085 1.00 0.38 H new ATOM 0 HG23 THR A 56 5.301 4.330 4.746 1.00 0.38 H new ATOM 860 N SER A 57 8.038 4.945 7.304 1.00 0.39 N ATOM 861 CA SER A 57 7.667 4.595 8.665 1.00 0.39 C ATOM 862 C SER A 57 6.173 4.278 8.752 1.00 0.37 C ATOM 863 O SER A 57 5.775 3.374 9.482 1.00 0.35 O ATOM 864 CB SER A 57 8.033 5.749 9.599 1.00 0.51 C ATOM 865 OG SER A 57 9.352 6.169 9.314 1.00 1.05 O ATOM 0 H SER A 57 8.432 5.881 7.214 1.00 0.39 H new ATOM 0 HA SER A 57 8.213 3.702 8.969 1.00 0.39 H new ATOM 0 HB2 SER A 57 7.337 6.577 9.466 1.00 0.51 H new ATOM 0 HB3 SER A 57 7.955 5.431 10.639 1.00 0.51 H new ATOM 0 HG SER A 57 9.595 6.910 9.907 1.00 1.05 H new ATOM 871 N TYR A 58 5.340 4.979 7.972 1.00 0.45 N ATOM 872 CA TYR A 58 3.902 4.713 7.904 1.00 0.54 C ATOM 873 C TYR A 58 3.594 3.399 7.177 1.00 0.56 C ATOM 874 O TYR A 58 2.444 2.975 7.118 1.00 0.89 O ATOM 875 CB TYR A 58 3.186 5.879 7.192 1.00 0.76 C ATOM 876 CG TYR A 58 2.083 6.568 7.973 1.00 0.70 C ATOM 877 CD1 TYR A 58 1.321 5.876 8.935 1.00 0.65 C ATOM 878 CD2 TYR A 58 1.810 7.926 7.720 1.00 0.81 C ATOM 879 CE1 TYR A 58 0.360 6.557 9.696 1.00 0.73 C ATOM 880 CE2 TYR A 58 0.809 8.600 8.442 1.00 0.90 C ATOM 881 CZ TYR A 58 0.084 7.917 9.442 1.00 0.87 C ATOM 882 OH TYR A 58 -0.889 8.561 10.144 1.00 1.01 O ATOM 0 H TYR A 58 5.646 5.745 7.372 1.00 0.45 H new ATOM 0 HA TYR A 58 3.537 4.620 8.927 1.00 0.54 H new ATOM 0 HB2 TYR A 58 3.933 6.626 6.923 1.00 0.76 H new ATOM 0 HB3 TYR A 58 2.762 5.503 6.261 1.00 0.76 H new ATOM 0 HD1 TYR A 58 1.477 4.818 9.087 1.00 0.65 H new ATOM 0 HD2 TYR A 58 2.374 8.454 6.965 1.00 0.81 H new ATOM 0 HE1 TYR A 58 -0.171 6.038 10.480 1.00 0.73 H new ATOM 0 HE2 TYR A 58 0.596 9.638 8.232 1.00 0.90 H new ATOM 0 HH TYR A 58 -0.947 9.492 9.844 1.00 1.01 H new ATOM 892 N GLY A 59 4.617 2.756 6.609 1.00 0.41 N ATOM 893 CA GLY A 59 4.530 1.439 6.015 1.00 0.46 C ATOM 894 C GLY A 59 5.100 0.376 6.946 1.00 0.40 C ATOM 895 O GLY A 59 5.158 -0.785 6.563 1.00 0.54 O ATOM 0 H GLY A 59 5.553 3.158 6.553 1.00 0.41 H new ATOM 0 HA2 GLY A 59 3.489 1.207 5.788 1.00 0.46 H new ATOM 0 HA3 GLY A 59 5.072 1.427 5.070 1.00 0.46 H new ATOM 899 N ARG A 60 5.504 0.751 8.162 1.00 0.35 N ATOM 900 CA ARG A 60 6.016 -0.163 9.178 1.00 0.40 C ATOM 901 C ARG A 60 5.083 -0.239 10.384 1.00 0.39 C ATOM 902 O ARG A 60 5.197 -1.154 11.198 1.00 0.50 O ATOM 903 CB ARG A 60 7.422 0.293 9.585 1.00 0.47 C ATOM 904 CG ARG A 60 8.183 -0.758 10.411 1.00 0.56 C ATOM 905 CD ARG A 60 7.942 -0.610 11.923 1.00 1.21 C ATOM 906 NE ARG A 60 7.685 -1.911 12.563 1.00 1.83 N ATOM 907 CZ ARG A 60 7.218 -2.083 13.805 1.00 2.82 C ATOM 908 NH1 ARG A 60 7.020 -1.032 14.602 1.00 3.43 N ATOM 909 NH2 ARG A 60 6.961 -3.310 14.258 1.00 3.59 N ATOM 0 H ARG A 60 5.482 1.723 8.472 1.00 0.35 H new ATOM 0 HA ARG A 60 6.068 -1.170 8.764 1.00 0.40 H new ATOM 0 HB2 ARG A 60 7.996 0.526 8.688 1.00 0.47 H new ATOM 0 HB3 ARG A 60 7.345 1.214 10.163 1.00 0.47 H new ATOM 0 HG2 ARG A 60 7.877 -1.755 10.094 1.00 0.56 H new ATOM 0 HG3 ARG A 60 9.250 -0.672 10.207 1.00 0.56 H new ATOM 0 HD2 ARG A 60 8.811 -0.142 12.386 1.00 1.21 H new ATOM 0 HD3 ARG A 60 7.094 0.053 12.093 1.00 1.21 H new ATOM 0 HE ARG A 60 7.879 -2.749 12.015 1.00 1.83 H new ATOM 0 HH11 ARG A 60 7.225 -0.091 14.266 1.00 3.43 H new ATOM 0 HH12 ARG A 60 6.664 -1.169 15.548 1.00 3.43 H new ATOM 0 HH21 ARG A 60 7.120 -4.119 13.658 1.00 3.59 H new ATOM 0 HH22 ARG A 60 6.605 -3.440 15.205 1.00 3.59 H new ATOM 923 N THR A 61 4.197 0.744 10.524 1.00 0.39 N ATOM 924 CA THR A 61 3.070 0.740 11.446 1.00 0.41 C ATOM 925 C THR A 61 2.117 -0.419 11.096 1.00 0.48 C ATOM 926 O THR A 61 2.531 -1.387 10.468 1.00 0.85 O ATOM 927 CB THR A 61 2.407 2.124 11.349 1.00 0.47 C ATOM 928 OG1 THR A 61 2.268 2.478 10.000 1.00 0.80 O ATOM 929 CG2 THR A 61 3.246 3.207 12.016 1.00 0.81 C ATOM 0 H THR A 61 4.249 1.601 9.973 1.00 0.39 H new ATOM 0 HA THR A 61 3.378 0.572 12.478 1.00 0.41 H new ATOM 0 HB THR A 61 1.443 2.055 11.853 1.00 0.47 H new ATOM 0 HG1 THR A 61 1.416 2.945 9.871 1.00 0.80 H new ATOM 0 HG21 THR A 61 2.740 4.168 11.924 1.00 0.81 H new ATOM 0 HG22 THR A 61 3.378 2.967 13.071 1.00 0.81 H new ATOM 0 HG23 THR A 61 4.221 3.262 11.531 1.00 0.81 H new ATOM 937 N ASN A 62 0.850 -0.392 11.524 1.00 0.41 N ATOM 938 CA ASN A 62 -0.068 -1.503 11.266 1.00 0.40 C ATOM 939 C ASN A 62 -0.069 -1.898 9.783 1.00 0.36 C ATOM 940 O ASN A 62 0.029 -1.034 8.915 1.00 0.35 O ATOM 941 CB ASN A 62 -1.490 -1.128 11.717 1.00 0.46 C ATOM 942 CG ASN A 62 -1.685 -1.367 13.205 1.00 0.97 C ATOM 943 OD1 ASN A 62 -0.942 -0.841 14.023 1.00 2.16 O ATOM 944 ND2 ASN A 62 -2.674 -2.168 13.584 1.00 1.39 N ATOM 0 H ASN A 62 0.440 0.382 12.047 1.00 0.41 H new ATOM 0 HA ASN A 62 0.276 -2.363 11.840 1.00 0.40 H new ATOM 0 HB2 ASN A 62 -1.681 -0.079 11.488 1.00 0.46 H new ATOM 0 HB3 ASN A 62 -2.217 -1.714 11.155 1.00 0.46 H new ATOM 0 HD21 ASN A 62 -2.827 -2.356 14.575 1.00 1.39 H new ATOM 0 HD22 ASN A 62 -3.281 -2.595 12.884 1.00 1.39 H new ATOM 951 N GLU A 63 -0.254 -3.191 9.480 1.00 0.39 N ATOM 952 CA GLU A 63 -0.292 -3.673 8.095 1.00 0.38 C ATOM 953 C GLU A 63 -1.374 -2.934 7.299 1.00 0.37 C ATOM 954 O GLU A 63 -1.240 -2.699 6.104 1.00 0.41 O ATOM 955 CB GLU A 63 -0.506 -5.195 8.042 1.00 0.47 C ATOM 956 CG GLU A 63 -0.459 -5.692 6.585 1.00 0.92 C ATOM 957 CD GLU A 63 -0.460 -7.219 6.448 1.00 1.59 C ATOM 958 OE1 GLU A 63 -1.433 -7.832 6.928 1.00 2.43 O ATOM 959 OE2 GLU A 63 0.488 -7.771 5.841 1.00 2.65 O ATOM 0 H GLU A 63 -0.380 -3.923 10.179 1.00 0.39 H new ATOM 0 HA GLU A 63 0.673 -3.462 7.635 1.00 0.38 H new ATOM 0 HB2 GLU A 63 0.262 -5.698 8.630 1.00 0.47 H new ATOM 0 HB3 GLU A 63 -1.467 -5.450 8.489 1.00 0.47 H new ATOM 0 HG2 GLU A 63 -1.316 -5.288 6.046 1.00 0.92 H new ATOM 0 HG3 GLU A 63 0.435 -5.295 6.105 1.00 0.92 H new ATOM 966 N ALA A 64 -2.443 -2.523 7.974 1.00 0.37 N ATOM 967 CA ALA A 64 -3.481 -1.680 7.409 1.00 0.42 C ATOM 968 C ALA A 64 -2.913 -0.400 6.790 1.00 0.39 C ATOM 969 O ALA A 64 -3.324 0.010 5.707 1.00 0.40 O ATOM 970 CB ALA A 64 -4.496 -1.379 8.519 1.00 0.58 C ATOM 0 H ALA A 64 -2.612 -2.774 8.948 1.00 0.37 H new ATOM 0 HA ALA A 64 -3.972 -2.203 6.588 1.00 0.42 H new ATOM 0 HB1 ALA A 64 -5.290 -0.746 8.124 1.00 0.58 H new ATOM 0 HB2 ALA A 64 -4.924 -2.313 8.884 1.00 0.58 H new ATOM 0 HB3 ALA A 64 -3.996 -0.864 9.339 1.00 0.58 H new ATOM 976 N GLU A 65 -1.996 0.269 7.486 1.00 0.38 N ATOM 977 CA GLU A 65 -1.368 1.477 6.979 1.00 0.38 C ATOM 978 C GLU A 65 -0.387 1.148 5.870 1.00 0.31 C ATOM 979 O GLU A 65 -0.337 1.874 4.889 1.00 0.39 O ATOM 980 CB GLU A 65 -0.657 2.245 8.089 1.00 0.45 C ATOM 981 CG GLU A 65 -1.588 2.380 9.289 1.00 0.56 C ATOM 982 CD GLU A 65 -1.258 3.624 10.088 1.00 0.88 C ATOM 983 OE1 GLU A 65 -0.197 3.600 10.751 1.00 2.29 O ATOM 984 OE2 GLU A 65 -2.042 4.593 9.976 1.00 1.72 O ATOM 0 H GLU A 65 -1.672 -0.013 8.411 1.00 0.38 H new ATOM 0 HA GLU A 65 -2.159 2.110 6.578 1.00 0.38 H new ATOM 0 HB2 GLU A 65 0.255 1.724 8.380 1.00 0.45 H new ATOM 0 HB3 GLU A 65 -0.361 3.231 7.732 1.00 0.45 H new ATOM 0 HG2 GLU A 65 -2.623 2.424 8.949 1.00 0.56 H new ATOM 0 HG3 GLU A 65 -1.499 1.499 9.925 1.00 0.56 H new ATOM 991 N PHE A 66 0.365 0.056 6.001 1.00 0.25 N ATOM 992 CA PHE A 66 1.250 -0.437 4.954 1.00 0.23 C ATOM 993 C PHE A 66 0.511 -0.571 3.625 1.00 0.23 C ATOM 994 O PHE A 66 0.952 -0.045 2.609 1.00 0.24 O ATOM 995 CB PHE A 66 1.856 -1.760 5.419 1.00 0.27 C ATOM 996 CG PHE A 66 2.557 -2.544 4.339 1.00 0.28 C ATOM 997 CD1 PHE A 66 3.859 -2.195 3.951 1.00 0.29 C ATOM 998 CD2 PHE A 66 1.924 -3.653 3.749 1.00 0.30 C ATOM 999 CE1 PHE A 66 4.516 -2.922 2.955 1.00 0.30 C ATOM 1000 CE2 PHE A 66 2.605 -4.417 2.790 1.00 0.31 C ATOM 1001 CZ PHE A 66 3.909 -4.056 2.407 1.00 0.31 C ATOM 0 H PHE A 66 0.375 -0.515 6.846 1.00 0.25 H new ATOM 0 HA PHE A 66 2.055 0.276 4.777 1.00 0.23 H new ATOM 0 HB2 PHE A 66 2.566 -1.557 6.221 1.00 0.27 H new ATOM 0 HB3 PHE A 66 1.064 -2.378 5.842 1.00 0.27 H new ATOM 0 HD1 PHE A 66 4.356 -1.361 4.424 1.00 0.29 H new ATOM 0 HD2 PHE A 66 0.916 -3.916 4.034 1.00 0.30 H new ATOM 0 HE1 PHE A 66 5.490 -2.609 2.609 1.00 0.30 H new ATOM 0 HE2 PHE A 66 2.129 -5.280 2.347 1.00 0.31 H new ATOM 0 HZ PHE A 66 4.444 -4.657 1.687 1.00 0.31 H new ATOM 1011 N PHE A 67 -0.615 -1.277 3.626 1.00 0.25 N ATOM 1012 CA PHE A 67 -1.413 -1.520 2.441 1.00 0.24 C ATOM 1013 C PHE A 67 -2.027 -0.212 1.927 1.00 0.22 C ATOM 1014 O PHE A 67 -2.001 0.072 0.730 1.00 0.23 O ATOM 1015 CB PHE A 67 -2.483 -2.553 2.806 1.00 0.28 C ATOM 1016 CG PHE A 67 -3.407 -2.884 1.660 1.00 0.29 C ATOM 1017 CD1 PHE A 67 -3.069 -3.899 0.746 1.00 0.35 C ATOM 1018 CD2 PHE A 67 -4.599 -2.157 1.505 1.00 0.31 C ATOM 1019 CE1 PHE A 67 -3.931 -4.199 -0.323 1.00 0.40 C ATOM 1020 CE2 PHE A 67 -5.452 -2.453 0.425 1.00 0.38 C ATOM 1021 CZ PHE A 67 -5.125 -3.477 -0.482 1.00 0.41 C ATOM 0 H PHE A 67 -1.001 -1.702 4.469 1.00 0.25 H new ATOM 0 HA PHE A 67 -0.797 -1.909 1.631 1.00 0.24 H new ATOM 0 HB2 PHE A 67 -1.995 -3.467 3.146 1.00 0.28 H new ATOM 0 HB3 PHE A 67 -3.072 -2.176 3.642 1.00 0.28 H new ATOM 0 HD1 PHE A 67 -2.147 -4.448 0.866 1.00 0.35 H new ATOM 0 HD2 PHE A 67 -4.858 -1.379 2.207 1.00 0.31 H new ATOM 0 HE1 PHE A 67 -3.676 -4.983 -1.021 1.00 0.40 H new ATOM 0 HE2 PHE A 67 -6.364 -1.890 0.292 1.00 0.38 H new ATOM 0 HZ PHE A 67 -5.791 -3.708 -1.300 1.00 0.41 H new ATOM 1031 N ALA A 68 -2.592 0.603 2.818 1.00 0.23 N ATOM 1032 CA ALA A 68 -3.230 1.856 2.440 1.00 0.23 C ATOM 1033 C ALA A 68 -2.246 2.818 1.751 1.00 0.22 C ATOM 1034 O ALA A 68 -2.531 3.373 0.688 1.00 0.24 O ATOM 1035 CB ALA A 68 -3.838 2.433 3.714 1.00 0.25 C ATOM 0 H ALA A 68 -2.618 0.410 3.819 1.00 0.23 H new ATOM 0 HA ALA A 68 -4.010 1.692 1.696 1.00 0.23 H new ATOM 0 HB1 ALA A 68 -4.331 3.378 3.486 1.00 0.25 H new ATOM 0 HB2 ALA A 68 -4.567 1.731 4.119 1.00 0.25 H new ATOM 0 HB3 ALA A 68 -3.051 2.603 4.448 1.00 0.25 H new ATOM 1041 N GLU A 69 -1.065 2.994 2.343 1.00 0.24 N ATOM 1042 CA GLU A 69 0.074 3.679 1.748 1.00 0.28 C ATOM 1043 C GLU A 69 0.424 3.042 0.416 1.00 0.30 C ATOM 1044 O GLU A 69 0.698 3.745 -0.548 1.00 0.30 O ATOM 1045 CB GLU A 69 1.324 3.553 2.637 1.00 0.62 C ATOM 1046 CG GLU A 69 1.373 4.547 3.792 1.00 1.33 C ATOM 1047 CD GLU A 69 1.488 5.991 3.308 1.00 2.96 C ATOM 1048 OE1 GLU A 69 2.064 6.245 2.226 1.00 3.50 O ATOM 1049 OE2 GLU A 69 0.945 6.871 4.010 1.00 4.23 O ATOM 0 H GLU A 69 -0.872 2.650 3.284 1.00 0.24 H new ATOM 0 HA GLU A 69 -0.207 4.726 1.631 1.00 0.28 H new ATOM 0 HB2 GLU A 69 1.368 2.542 3.041 1.00 0.62 H new ATOM 0 HB3 GLU A 69 2.211 3.688 2.018 1.00 0.62 H new ATOM 0 HG2 GLU A 69 0.474 4.440 4.399 1.00 1.33 H new ATOM 0 HG3 GLU A 69 2.222 4.313 4.435 1.00 1.33 H new ATOM 1056 N ALA A 70 0.457 1.711 0.356 1.00 0.33 N ATOM 1057 CA ALA A 70 0.868 1.030 -0.852 1.00 0.33 C ATOM 1058 C ALA A 70 0.003 1.493 -2.016 1.00 0.30 C ATOM 1059 O ALA A 70 0.562 1.839 -3.045 1.00 0.32 O ATOM 1060 CB ALA A 70 0.852 -0.486 -0.672 1.00 0.39 C ATOM 0 H ALA A 70 0.204 1.095 1.128 1.00 0.33 H new ATOM 0 HA ALA A 70 1.902 1.291 -1.078 1.00 0.33 H new ATOM 0 HB1 ALA A 70 1.166 -0.966 -1.599 1.00 0.39 H new ATOM 0 HB2 ALA A 70 1.535 -0.764 0.130 1.00 0.39 H new ATOM 0 HB3 ALA A 70 -0.157 -0.812 -0.419 1.00 0.39 H new ATOM 1066 N PHE A 71 -1.326 1.570 -1.857 1.00 0.35 N ATOM 1067 CA PHE A 71 -2.215 2.148 -2.867 1.00 0.39 C ATOM 1068 C PHE A 71 -1.829 3.581 -3.211 1.00 0.33 C ATOM 1069 O PHE A 71 -1.706 3.904 -4.393 1.00 0.37 O ATOM 1070 CB PHE A 71 -3.675 2.088 -2.411 1.00 0.49 C ATOM 1071 CG PHE A 71 -4.643 2.582 -3.471 1.00 1.00 C ATOM 1072 CD1 PHE A 71 -4.869 1.808 -4.625 1.00 2.14 C ATOM 1073 CD2 PHE A 71 -5.292 3.824 -3.329 1.00 2.01 C ATOM 1074 CE1 PHE A 71 -5.742 2.270 -5.628 1.00 2.63 C ATOM 1075 CE2 PHE A 71 -6.167 4.284 -4.330 1.00 2.66 C ATOM 1076 CZ PHE A 71 -6.393 3.505 -5.478 1.00 2.52 C ATOM 0 H PHE A 71 -1.811 1.233 -1.025 1.00 0.35 H new ATOM 0 HA PHE A 71 -2.104 1.547 -3.770 1.00 0.39 H new ATOM 0 HB2 PHE A 71 -3.926 1.061 -2.146 1.00 0.49 H new ATOM 0 HB3 PHE A 71 -3.794 2.688 -1.509 1.00 0.49 H new ATOM 0 HD1 PHE A 71 -4.371 0.857 -4.741 1.00 2.14 H new ATOM 0 HD2 PHE A 71 -5.117 4.425 -2.449 1.00 2.01 H new ATOM 0 HE1 PHE A 71 -5.911 1.674 -6.513 1.00 2.63 H new ATOM 0 HE2 PHE A 71 -6.665 5.236 -4.216 1.00 2.66 H new ATOM 0 HZ PHE A 71 -7.067 3.856 -6.245 1.00 2.52 H new ATOM 1086 N ARG A 72 -1.656 4.449 -2.208 1.00 0.28 N ATOM 1087 CA ARG A 72 -1.246 5.832 -2.442 1.00 0.27 C ATOM 1088 C ARG A 72 -0.080 5.894 -3.433 1.00 0.28 C ATOM 1089 O ARG A 72 -0.186 6.508 -4.493 1.00 0.35 O ATOM 1090 CB ARG A 72 -0.931 6.506 -1.100 1.00 0.30 C ATOM 1091 CG ARG A 72 -0.300 7.887 -1.287 1.00 0.39 C ATOM 1092 CD ARG A 72 -0.392 8.688 0.011 1.00 0.79 C ATOM 1093 NE ARG A 72 0.655 8.345 0.984 1.00 1.58 N ATOM 1094 CZ ARG A 72 1.062 9.199 1.929 1.00 1.97 C ATOM 1095 NH1 ARG A 72 0.306 10.247 2.232 1.00 2.61 N ATOM 1096 NH2 ARG A 72 2.219 9.019 2.552 1.00 2.61 N ATOM 0 H ARG A 72 -1.795 4.214 -1.225 1.00 0.28 H new ATOM 0 HA ARG A 72 -2.063 6.387 -2.903 1.00 0.27 H new ATOM 0 HB2 ARG A 72 -1.848 6.602 -0.518 1.00 0.30 H new ATOM 0 HB3 ARG A 72 -0.254 5.873 -0.526 1.00 0.30 H new ATOM 0 HG2 ARG A 72 0.743 7.781 -1.585 1.00 0.39 H new ATOM 0 HG3 ARG A 72 -0.808 8.422 -2.090 1.00 0.39 H new ATOM 0 HD2 ARG A 72 -0.328 9.751 -0.221 1.00 0.79 H new ATOM 0 HD3 ARG A 72 -1.369 8.520 0.465 1.00 0.79 H new ATOM 0 HE ARG A 72 1.087 7.422 0.937 1.00 1.58 H new ATOM 0 HH11 ARG A 72 -0.578 10.396 1.745 1.00 2.61 H new ATOM 0 HH12 ARG A 72 0.609 10.903 2.952 1.00 2.61 H new ATOM 0 HH21 ARG A 72 2.809 8.222 2.312 1.00 2.61 H new ATOM 0 HH22 ARG A 72 2.519 9.677 3.271 1.00 2.61 H new ATOM 1110 N LEU A 73 1.010 5.225 -3.091 1.00 0.24 N ATOM 1111 CA LEU A 73 2.239 5.173 -3.861 1.00 0.24 C ATOM 1112 C LEU A 73 2.016 4.471 -5.195 1.00 0.29 C ATOM 1113 O LEU A 73 2.659 4.807 -6.183 1.00 0.41 O ATOM 1114 CB LEU A 73 3.283 4.439 -3.035 1.00 0.24 C ATOM 1115 CG LEU A 73 3.860 5.189 -1.812 1.00 0.23 C ATOM 1116 CD1 LEU A 73 5.248 5.790 -2.076 1.00 0.30 C ATOM 1117 CD2 LEU A 73 2.990 6.293 -1.207 1.00 0.31 C ATOM 0 H LEU A 73 1.062 4.680 -2.230 1.00 0.24 H new ATOM 0 HA LEU A 73 2.580 6.184 -4.082 1.00 0.24 H new ATOM 0 HB2 LEU A 73 2.843 3.505 -2.684 1.00 0.24 H new ATOM 0 HB3 LEU A 73 4.111 4.174 -3.692 1.00 0.24 H new ATOM 0 HG LEU A 73 3.908 4.381 -1.082 1.00 0.23 H new ATOM 0 HD11 LEU A 73 5.599 6.303 -1.180 1.00 0.30 H new ATOM 0 HD12 LEU A 73 5.946 4.994 -2.335 1.00 0.30 H new ATOM 0 HD13 LEU A 73 5.186 6.500 -2.900 1.00 0.30 H new ATOM 0 HD21 LEU A 73 3.507 6.740 -0.358 1.00 0.31 H new ATOM 0 HD22 LEU A 73 2.799 7.059 -1.959 1.00 0.31 H new ATOM 0 HD23 LEU A 73 2.043 5.868 -0.873 1.00 0.31 H new ATOM 1129 N MET A 74 1.112 3.492 -5.238 1.00 0.29 N ATOM 1130 CA MET A 74 0.825 2.708 -6.433 1.00 0.33 C ATOM 1131 C MET A 74 0.355 3.619 -7.551 1.00 0.34 C ATOM 1132 O MET A 74 0.687 3.399 -8.713 1.00 0.38 O ATOM 1133 CB MET A 74 -0.249 1.636 -6.170 1.00 0.49 C ATOM 1134 CG MET A 74 0.024 0.347 -6.944 1.00 0.83 C ATOM 1135 SD MET A 74 -1.152 -0.126 -8.244 1.00 1.58 S ATOM 1136 CE MET A 74 -0.564 0.861 -9.640 1.00 2.52 C ATOM 0 H MET A 74 0.552 3.220 -4.430 1.00 0.29 H new ATOM 0 HA MET A 74 1.748 2.204 -6.722 1.00 0.33 H new ATOM 0 HB2 MET A 74 -0.288 1.416 -5.103 1.00 0.49 H new ATOM 0 HB3 MET A 74 -1.227 2.027 -6.451 1.00 0.49 H new ATOM 0 HG2 MET A 74 1.010 0.433 -7.400 1.00 0.83 H new ATOM 0 HG3 MET A 74 0.075 -0.471 -6.225 1.00 0.83 H new ATOM 0 HE1 MET A 74 -0.783 0.340 -10.572 1.00 2.52 H new ATOM 0 HE2 MET A 74 -1.066 1.828 -9.639 1.00 2.52 H new ATOM 0 HE3 MET A 74 0.512 1.011 -9.552 1.00 2.52 H new ATOM 1146 N HIS A 75 -0.461 4.621 -7.215 1.00 0.38 N ATOM 1147 CA HIS A 75 -1.008 5.497 -8.233 1.00 0.46 C ATOM 1148 C HIS A 75 -0.100 6.694 -8.462 1.00 0.51 C ATOM 1149 O HIS A 75 -0.078 7.134 -9.606 1.00 0.92 O ATOM 1150 CB HIS A 75 -2.452 5.920 -7.933 1.00 0.58 C ATOM 1151 CG HIS A 75 -2.580 6.935 -6.831 1.00 0.63 C ATOM 1152 ND1 HIS A 75 -2.323 8.293 -6.945 1.00 0.72 N ATOM 1153 CD2 HIS A 75 -2.887 6.651 -5.533 1.00 0.81 C ATOM 1154 CE1 HIS A 75 -2.435 8.827 -5.715 1.00 0.91 C ATOM 1155 NE2 HIS A 75 -2.791 7.852 -4.854 1.00 0.96 N ATOM 0 H HIS A 75 -0.749 4.837 -6.261 1.00 0.38 H new ATOM 0 HA HIS A 75 -1.050 4.926 -9.161 1.00 0.46 H new ATOM 0 HB2 HIS A 75 -2.895 6.328 -8.841 1.00 0.58 H new ATOM 0 HB3 HIS A 75 -3.030 5.035 -7.666 1.00 0.58 H new ATOM 0 HD1 HIS A 75 -2.092 8.794 -7.803 1.00 0.72 H new ATOM 0 HD2 HIS A 75 -3.150 5.688 -5.121 1.00 0.81 H new ATOM 0 HE1 HIS A 75 -2.268 9.863 -5.460 1.00 0.91 H new ATOM 1164 N SER A 76 0.541 7.234 -7.406 1.00 0.43 N ATOM 1165 CA SER A 76 1.322 8.473 -7.365 1.00 0.47 C ATOM 1166 C SER A 76 1.546 9.087 -8.732 1.00 0.47 C ATOM 1167 O SER A 76 2.265 8.549 -9.565 1.00 0.53 O ATOM 1168 CB SER A 76 2.641 8.262 -6.628 1.00 0.52 C ATOM 1169 OG SER A 76 2.385 8.232 -5.241 1.00 1.03 O ATOM 0 H SER A 76 0.521 6.776 -6.495 1.00 0.43 H new ATOM 0 HA SER A 76 0.724 9.194 -6.808 1.00 0.47 H new ATOM 0 HB2 SER A 76 3.107 7.329 -6.946 1.00 0.52 H new ATOM 0 HB3 SER A 76 3.339 9.064 -6.866 1.00 0.52 H new ATOM 0 HG SER A 76 3.233 8.272 -4.751 1.00 1.03 H new ATOM 1175 N THR A 77 0.903 10.237 -8.934 1.00 0.55 N ATOM 1176 CA THR A 77 0.904 10.988 -10.174 1.00 0.64 C ATOM 1177 C THR A 77 2.317 11.111 -10.723 1.00 0.62 C ATOM 1178 O THR A 77 2.550 10.913 -11.917 1.00 0.68 O ATOM 1179 CB THR A 77 0.292 12.363 -9.898 1.00 0.82 C ATOM 1180 OG1 THR A 77 0.769 12.843 -8.655 1.00 0.86 O ATOM 1181 CG2 THR A 77 -1.234 12.273 -9.803 1.00 0.98 C ATOM 0 H THR A 77 0.347 10.683 -8.204 1.00 0.55 H new ATOM 0 HA THR A 77 0.312 10.471 -10.930 1.00 0.64 H new ATOM 0 HB THR A 77 0.571 13.028 -10.715 1.00 0.82 H new ATOM 0 HG1 THR A 77 0.381 13.725 -8.474 1.00 0.86 H new ATOM 0 HG21 THR A 77 -1.645 13.263 -9.606 1.00 0.98 H new ATOM 0 HG22 THR A 77 -1.635 11.893 -10.743 1.00 0.98 H new ATOM 0 HG23 THR A 77 -1.509 11.598 -8.992 1.00 0.98 H new ATOM 1189 N ASP A 78 3.281 11.385 -9.847 1.00 0.60 N ATOM 1190 CA ASP A 78 4.653 11.171 -10.255 1.00 0.61 C ATOM 1191 C ASP A 78 4.938 9.678 -10.378 1.00 0.52 C ATOM 1192 O ASP A 78 5.179 8.973 -9.398 1.00 0.52 O ATOM 1193 CB ASP A 78 5.668 11.835 -9.338 1.00 0.79 C ATOM 1194 CG ASP A 78 7.052 11.408 -9.829 1.00 0.93 C ATOM 1195 OD1 ASP A 78 7.217 11.274 -11.070 1.00 2.26 O ATOM 1196 OD2 ASP A 78 7.888 11.064 -8.971 1.00 1.42 O ATOM 0 H ASP A 78 3.144 11.737 -8.900 1.00 0.60 H new ATOM 0 HA ASP A 78 4.766 11.648 -11.228 1.00 0.61 H new ATOM 0 HB2 ASP A 78 5.565 12.920 -9.368 1.00 0.79 H new ATOM 0 HB3 ASP A 78 5.513 11.529 -8.303 1.00 0.79 H new ATOM 1201 N HIS A 79 5.020 9.234 -11.630 1.00 0.56 N ATOM 1202 CA HIS A 79 5.490 7.914 -12.002 1.00 0.54 C ATOM 1203 C HIS A 79 6.680 7.443 -11.162 1.00 0.51 C ATOM 1204 O HIS A 79 6.732 6.279 -10.773 1.00 0.49 O ATOM 1205 CB HIS A 79 5.825 7.891 -13.498 1.00 0.63 C ATOM 1206 CG HIS A 79 7.067 8.669 -13.874 1.00 1.84 C ATOM 1207 ND1 HIS A 79 7.394 9.959 -13.480 1.00 3.15 N ATOM 1208 CD2 HIS A 79 8.106 8.179 -14.616 1.00 3.09 C ATOM 1209 CE1 HIS A 79 8.606 10.242 -13.989 1.00 4.34 C ATOM 1210 NE2 HIS A 79 9.058 9.180 -14.686 1.00 4.31 N ATOM 0 H HIS A 79 4.752 9.804 -12.432 1.00 0.56 H new ATOM 0 HA HIS A 79 4.684 7.209 -11.798 1.00 0.54 H new ATOM 0 HB2 HIS A 79 5.951 6.855 -13.814 1.00 0.63 H new ATOM 0 HB3 HIS A 79 4.978 8.293 -14.054 1.00 0.63 H new ATOM 0 HD1 HIS A 79 6.820 10.579 -12.909 1.00 3.15 H new ATOM 0 HD2 HIS A 79 8.171 7.198 -15.062 1.00 3.09 H new ATOM 0 HE1 HIS A 79 9.135 11.175 -13.860 1.00 4.34 H new ATOM 1219 N ALA A 80 7.657 8.312 -10.912 1.00 0.57 N ATOM 1220 CA ALA A 80 8.891 7.904 -10.262 1.00 0.66 C ATOM 1221 C ALA A 80 8.616 7.493 -8.825 1.00 0.58 C ATOM 1222 O ALA A 80 9.200 6.534 -8.338 1.00 0.56 O ATOM 1223 CB ALA A 80 9.903 9.040 -10.280 1.00 0.91 C ATOM 0 H ALA A 80 7.614 9.303 -11.151 1.00 0.57 H new ATOM 0 HA ALA A 80 9.301 7.054 -10.808 1.00 0.66 H new ATOM 0 HB1 ALA A 80 10.821 8.717 -9.789 1.00 0.91 H new ATOM 0 HB2 ALA A 80 10.121 9.317 -11.311 1.00 0.91 H new ATOM 0 HB3 ALA A 80 9.493 9.901 -9.752 1.00 0.91 H new ATOM 1229 N GLU A 81 7.744 8.232 -8.148 1.00 0.64 N ATOM 1230 CA GLU A 81 7.240 7.908 -6.823 1.00 0.66 C ATOM 1231 C GLU A 81 6.724 6.473 -6.795 1.00 0.55 C ATOM 1232 O GLU A 81 7.022 5.704 -5.883 1.00 0.57 O ATOM 1233 CB GLU A 81 6.167 8.930 -6.432 1.00 0.83 C ATOM 1234 CG GLU A 81 6.438 9.594 -5.084 1.00 0.82 C ATOM 1235 CD GLU A 81 6.088 8.644 -3.949 1.00 1.97 C ATOM 1236 OE1 GLU A 81 4.874 8.355 -3.822 1.00 3.13 O ATOM 1237 OE2 GLU A 81 7.035 8.206 -3.261 1.00 3.33 O ATOM 0 H GLU A 81 7.358 9.100 -8.520 1.00 0.64 H new ATOM 0 HA GLU A 81 8.040 7.967 -6.085 1.00 0.66 H new ATOM 0 HB2 GLU A 81 6.106 9.698 -7.203 1.00 0.83 H new ATOM 0 HB3 GLU A 81 5.197 8.435 -6.398 1.00 0.83 H new ATOM 0 HG2 GLU A 81 7.487 9.881 -5.017 1.00 0.82 H new ATOM 0 HG3 GLU A 81 5.851 10.508 -4.996 1.00 0.82 H new ATOM 1244 N ARG A 82 6.018 6.066 -7.849 1.00 0.45 N ATOM 1245 CA ARG A 82 5.556 4.683 -7.909 1.00 0.37 C ATOM 1246 C ARG A 82 6.765 3.765 -7.961 1.00 0.38 C ATOM 1247 O ARG A 82 6.835 2.806 -7.202 1.00 0.41 O ATOM 1248 CB ARG A 82 4.657 4.419 -9.110 1.00 0.30 C ATOM 1249 CG ARG A 82 3.481 5.394 -9.177 1.00 0.37 C ATOM 1250 CD ARG A 82 3.057 5.608 -10.626 1.00 0.37 C ATOM 1251 NE ARG A 82 1.890 4.806 -11.001 1.00 0.47 N ATOM 1252 CZ ARG A 82 1.903 3.533 -11.423 1.00 1.57 C ATOM 1253 NH1 ARG A 82 3.040 2.833 -11.464 1.00 3.26 N ATOM 1254 NH2 ARG A 82 0.767 2.962 -11.828 1.00 1.50 N ATOM 0 H ARG A 82 5.761 6.650 -8.645 1.00 0.45 H new ATOM 0 HA ARG A 82 4.960 4.489 -7.017 1.00 0.37 H new ATOM 0 HB2 ARG A 82 5.244 4.497 -10.025 1.00 0.30 H new ATOM 0 HB3 ARG A 82 4.278 3.398 -9.061 1.00 0.30 H new ATOM 0 HG2 ARG A 82 2.643 5.005 -8.599 1.00 0.37 H new ATOM 0 HG3 ARG A 82 3.763 6.347 -8.728 1.00 0.37 H new ATOM 0 HD2 ARG A 82 2.832 6.663 -10.782 1.00 0.37 H new ATOM 0 HD3 ARG A 82 3.890 5.359 -11.284 1.00 0.37 H new ATOM 0 HE ARG A 82 0.979 5.260 -10.935 1.00 0.47 H new ATOM 0 HH11 ARG A 82 3.916 3.266 -11.172 1.00 3.26 H new ATOM 0 HH12 ARG A 82 3.032 1.866 -11.788 1.00 3.26 H new ATOM 0 HH21 ARG A 82 -0.104 3.493 -11.815 1.00 1.50 H new ATOM 0 HH22 ARG A 82 0.769 1.994 -12.150 1.00 1.50 H new ATOM 1268 N LEU A 83 7.742 4.066 -8.823 1.00 0.40 N ATOM 1269 CA LEU A 83 8.998 3.330 -8.867 1.00 0.45 C ATOM 1270 C LEU A 83 9.734 3.311 -7.530 1.00 0.43 C ATOM 1271 O LEU A 83 10.500 2.378 -7.306 1.00 0.44 O ATOM 1272 CB LEU A 83 9.933 3.796 -9.994 1.00 0.53 C ATOM 1273 CG LEU A 83 9.590 3.272 -11.397 1.00 0.59 C ATOM 1274 CD1 LEU A 83 9.192 1.799 -11.412 1.00 0.62 C ATOM 1275 CD2 LEU A 83 8.483 4.077 -12.080 1.00 0.54 C ATOM 0 H LEU A 83 7.680 4.823 -9.504 1.00 0.40 H new ATOM 0 HA LEU A 83 8.704 2.304 -9.090 1.00 0.45 H new ATOM 0 HB2 LEU A 83 9.927 4.886 -10.021 1.00 0.53 H new ATOM 0 HB3 LEU A 83 10.950 3.489 -9.749 1.00 0.53 H new ATOM 0 HG LEU A 83 10.519 3.392 -11.954 1.00 0.59 H new ATOM 0 HD11 LEU A 83 8.963 1.494 -12.433 1.00 0.62 H new ATOM 0 HD12 LEU A 83 10.015 1.196 -11.029 1.00 0.62 H new ATOM 0 HD13 LEU A 83 8.313 1.653 -10.784 1.00 0.62 H new ATOM 0 HD21 LEU A 83 8.285 3.659 -13.067 1.00 0.54 H new ATOM 0 HD22 LEU A 83 7.575 4.031 -11.478 1.00 0.54 H new ATOM 0 HD23 LEU A 83 8.798 5.115 -12.182 1.00 0.54 H new ATOM 1287 N LYS A 84 9.543 4.275 -6.623 1.00 0.44 N ATOM 1288 CA LYS A 84 10.132 4.136 -5.295 1.00 0.45 C ATOM 1289 C LYS A 84 9.498 2.945 -4.596 1.00 0.42 C ATOM 1290 O LYS A 84 10.228 2.106 -4.075 1.00 0.44 O ATOM 1291 CB LYS A 84 10.021 5.413 -4.449 1.00 0.48 C ATOM 1292 CG LYS A 84 11.195 6.363 -4.713 1.00 0.56 C ATOM 1293 CD LYS A 84 11.158 6.953 -6.120 1.00 1.00 C ATOM 1294 CE LYS A 84 12.272 7.982 -6.307 1.00 1.09 C ATOM 1295 NZ LYS A 84 12.287 8.493 -7.693 1.00 3.04 N ATOM 0 H LYS A 84 9.006 5.128 -6.778 1.00 0.44 H new ATOM 0 HA LYS A 84 11.202 3.965 -5.416 1.00 0.45 H new ATOM 0 HB2 LYS A 84 9.083 5.920 -4.674 1.00 0.48 H new ATOM 0 HB3 LYS A 84 9.995 5.150 -3.392 1.00 0.48 H new ATOM 0 HG2 LYS A 84 11.177 7.171 -3.982 1.00 0.56 H new ATOM 0 HG3 LYS A 84 12.133 5.826 -4.571 1.00 0.56 H new ATOM 0 HD2 LYS A 84 11.266 6.156 -6.856 1.00 1.00 H new ATOM 0 HD3 LYS A 84 10.190 7.422 -6.297 1.00 1.00 H new ATOM 0 HE2 LYS A 84 12.130 8.809 -5.611 1.00 1.09 H new ATOM 0 HE3 LYS A 84 13.235 7.529 -6.071 1.00 1.09 H new ATOM 0 HZ1 LYS A 84 13.199 8.956 -7.883 1.00 3.04 H new ATOM 0 HZ2 LYS A 84 12.156 7.702 -8.356 1.00 3.04 H new ATOM 0 HZ3 LYS A 84 11.517 9.181 -7.818 1.00 3.04 H new ATOM 1309 N VAL A 85 8.168 2.836 -4.599 1.00 0.40 N ATOM 1310 CA VAL A 85 7.530 1.640 -4.065 1.00 0.38 C ATOM 1311 C VAL A 85 8.030 0.412 -4.806 1.00 0.37 C ATOM 1312 O VAL A 85 8.616 -0.458 -4.184 1.00 0.44 O ATOM 1313 CB VAL A 85 5.994 1.766 -4.038 1.00 0.37 C ATOM 1314 CG1 VAL A 85 5.232 0.438 -4.156 1.00 0.69 C ATOM 1315 CG2 VAL A 85 5.655 2.334 -2.665 1.00 0.60 C ATOM 0 H VAL A 85 7.528 3.545 -4.957 1.00 0.40 H new ATOM 0 HA VAL A 85 7.816 1.522 -3.020 1.00 0.38 H new ATOM 0 HB VAL A 85 5.699 2.374 -4.893 1.00 0.37 H new ATOM 0 HG11 VAL A 85 4.159 0.630 -4.127 1.00 0.69 H new ATOM 0 HG12 VAL A 85 5.489 -0.046 -5.098 1.00 0.69 H new ATOM 0 HG13 VAL A 85 5.506 -0.214 -3.326 1.00 0.69 H new ATOM 0 HG21 VAL A 85 4.575 2.450 -2.576 1.00 0.60 H new ATOM 0 HG22 VAL A 85 6.012 1.654 -1.892 1.00 0.60 H new ATOM 0 HG23 VAL A 85 6.136 3.305 -2.544 1.00 0.60 H new ATOM 1325 N GLN A 86 7.826 0.325 -6.117 1.00 0.41 N ATOM 1326 CA GLN A 86 8.093 -0.880 -6.883 1.00 0.47 C ATOM 1327 C GLN A 86 9.512 -1.383 -6.638 1.00 0.45 C ATOM 1328 O GLN A 86 9.707 -2.554 -6.330 1.00 0.53 O ATOM 1329 CB GLN A 86 7.860 -0.593 -8.378 1.00 0.60 C ATOM 1330 CG GLN A 86 6.381 -0.318 -8.677 1.00 1.63 C ATOM 1331 CD GLN A 86 6.111 0.282 -10.056 1.00 3.07 C ATOM 1332 OE1 GLN A 86 5.645 1.412 -10.194 1.00 4.59 O ATOM 1333 NE2 GLN A 86 6.385 -0.470 -11.115 1.00 3.21 N ATOM 0 H GLN A 86 7.468 1.097 -6.679 1.00 0.41 H new ATOM 0 HA GLN A 86 7.411 -1.666 -6.559 1.00 0.47 H new ATOM 0 HB2 GLN A 86 8.459 0.266 -8.682 1.00 0.60 H new ATOM 0 HB3 GLN A 86 8.199 -1.443 -8.969 1.00 0.60 H new ATOM 0 HG2 GLN A 86 5.826 -1.252 -8.587 1.00 1.63 H new ATOM 0 HG3 GLN A 86 5.990 0.360 -7.918 1.00 1.63 H new ATOM 0 HE21 GLN A 86 6.771 -1.406 -10.990 1.00 3.21 H new ATOM 0 HE22 GLN A 86 6.209 -0.112 -12.054 1.00 3.21 H new ATOM 1342 N LYS A 87 10.517 -0.515 -6.758 1.00 0.40 N ATOM 1343 CA LYS A 87 11.894 -0.937 -6.553 1.00 0.43 C ATOM 1344 C LYS A 87 12.121 -1.368 -5.103 1.00 0.44 C ATOM 1345 O LYS A 87 12.843 -2.328 -4.858 1.00 0.49 O ATOM 1346 CB LYS A 87 12.881 0.142 -7.032 1.00 0.52 C ATOM 1347 CG LYS A 87 13.285 1.111 -5.916 1.00 1.41 C ATOM 1348 CD LYS A 87 14.330 2.119 -6.388 1.00 1.18 C ATOM 1349 CE LYS A 87 14.995 2.780 -5.174 1.00 2.97 C ATOM 1350 NZ LYS A 87 15.735 1.813 -4.329 1.00 3.40 N ATOM 0 H LYS A 87 10.402 0.471 -6.993 1.00 0.40 H new ATOM 0 HA LYS A 87 12.088 -1.816 -7.167 1.00 0.43 H new ATOM 0 HB2 LYS A 87 13.774 -0.339 -7.430 1.00 0.52 H new ATOM 0 HB3 LYS A 87 12.430 0.704 -7.850 1.00 0.52 H new ATOM 0 HG2 LYS A 87 12.403 1.643 -5.560 1.00 1.41 H new ATOM 0 HG3 LYS A 87 13.680 0.547 -5.071 1.00 1.41 H new ATOM 0 HD2 LYS A 87 15.081 1.619 -6.999 1.00 1.18 H new ATOM 0 HD3 LYS A 87 13.861 2.877 -7.016 1.00 1.18 H new ATOM 0 HE2 LYS A 87 15.681 3.555 -5.518 1.00 2.97 H new ATOM 0 HE3 LYS A 87 14.233 3.274 -4.571 1.00 2.97 H new ATOM 0 HZ1 LYS A 87 16.554 2.286 -3.897 1.00 3.40 H new ATOM 0 HZ2 LYS A 87 15.108 1.455 -3.581 1.00 3.40 H new ATOM 0 HZ3 LYS A 87 16.063 1.019 -4.916 1.00 3.40 H new ATOM 1364 N ASN A 88 11.559 -0.637 -4.135 1.00 0.44 N ATOM 1365 CA ASN A 88 11.766 -0.934 -2.721 1.00 0.44 C ATOM 1366 C ASN A 88 10.869 -2.087 -2.269 1.00 0.52 C ATOM 1367 O ASN A 88 10.985 -2.532 -1.131 1.00 0.85 O ATOM 1368 CB ASN A 88 11.478 0.300 -1.848 1.00 0.45 C ATOM 1369 CG ASN A 88 12.448 1.456 -2.070 1.00 0.47 C ATOM 1370 OD1 ASN A 88 13.530 1.300 -2.635 1.00 0.83 O ATOM 1371 ND2 ASN A 88 12.094 2.647 -1.602 1.00 1.07 N ATOM 0 H ASN A 88 10.956 0.167 -4.310 1.00 0.44 H new ATOM 0 HA ASN A 88 12.811 -1.221 -2.600 1.00 0.44 H new ATOM 0 HB2 ASN A 88 10.464 0.646 -2.049 1.00 0.45 H new ATOM 0 HB3 ASN A 88 11.513 0.006 -0.799 1.00 0.45 H new ATOM 0 HD21 ASN A 88 12.721 3.444 -1.709 1.00 1.07 H new ATOM 0 HD22 ASN A 88 11.195 2.765 -1.135 1.00 1.07 H new ATOM 1378 N ALA A 89 9.937 -2.532 -3.113 1.00 0.37 N ATOM 1379 CA ALA A 89 8.890 -3.455 -2.735 1.00 0.39 C ATOM 1380 C ALA A 89 8.291 -4.128 -3.967 1.00 0.45 C ATOM 1381 O ALA A 89 7.091 -3.994 -4.224 1.00 0.51 O ATOM 1382 CB ALA A 89 7.791 -2.673 -2.020 1.00 0.40 C ATOM 0 H ALA A 89 9.896 -2.251 -4.093 1.00 0.37 H new ATOM 0 HA ALA A 89 9.310 -4.223 -2.085 1.00 0.39 H new ATOM 0 HB1 ALA A 89 6.992 -3.354 -1.727 1.00 0.40 H new ATOM 0 HB2 ALA A 89 8.204 -2.195 -1.132 1.00 0.40 H new ATOM 0 HB3 ALA A 89 7.392 -1.911 -2.690 1.00 0.40 H new ATOM 1388 N PRO A 90 9.087 -4.893 -4.717 1.00 0.56 N ATOM 1389 CA PRO A 90 8.640 -5.471 -5.972 1.00 0.70 C ATOM 1390 C PRO A 90 7.434 -6.387 -5.743 1.00 0.91 C ATOM 1391 O PRO A 90 6.510 -6.438 -6.554 1.00 2.16 O ATOM 1392 CB PRO A 90 9.877 -6.171 -6.550 1.00 0.79 C ATOM 1393 CG PRO A 90 10.799 -6.391 -5.349 1.00 0.75 C ATOM 1394 CD PRO A 90 10.474 -5.212 -4.437 1.00 0.65 C ATOM 0 HA PRO A 90 8.273 -4.734 -6.687 1.00 0.70 H new ATOM 0 HB2 PRO A 90 9.611 -7.116 -7.023 1.00 0.79 H new ATOM 0 HB3 PRO A 90 10.359 -5.558 -7.311 1.00 0.79 H new ATOM 0 HG2 PRO A 90 10.601 -7.345 -4.860 1.00 0.75 H new ATOM 0 HG3 PRO A 90 11.849 -6.395 -5.643 1.00 0.75 H new ATOM 0 HD2 PRO A 90 10.615 -5.473 -3.388 1.00 0.65 H new ATOM 0 HD3 PRO A 90 11.124 -4.362 -4.644 1.00 0.65 H new ATOM 1402 N LYS A 91 7.423 -7.094 -4.613 1.00 0.57 N ATOM 1403 CA LYS A 91 6.384 -8.053 -4.277 1.00 0.58 C ATOM 1404 C LYS A 91 5.116 -7.348 -3.790 1.00 0.56 C ATOM 1405 O LYS A 91 4.014 -7.691 -4.209 1.00 0.67 O ATOM 1406 CB LYS A 91 6.971 -9.022 -3.242 1.00 0.61 C ATOM 1407 CG LYS A 91 6.719 -10.490 -3.585 1.00 2.59 C ATOM 1408 CD LYS A 91 7.844 -11.329 -2.971 1.00 2.52 C ATOM 1409 CE LYS A 91 7.606 -12.809 -3.275 1.00 4.08 C ATOM 1410 NZ LYS A 91 8.878 -13.533 -3.481 1.00 4.66 N ATOM 0 H LYS A 91 8.147 -7.012 -3.899 1.00 0.57 H new ATOM 0 HA LYS A 91 6.074 -8.618 -5.156 1.00 0.58 H new ATOM 0 HB2 LYS A 91 8.045 -8.853 -3.163 1.00 0.61 H new ATOM 0 HB3 LYS A 91 6.541 -8.804 -2.264 1.00 0.61 H new ATOM 0 HG2 LYS A 91 5.752 -10.810 -3.197 1.00 2.59 H new ATOM 0 HG3 LYS A 91 6.690 -10.627 -4.666 1.00 2.59 H new ATOM 0 HD2 LYS A 91 8.807 -11.015 -3.374 1.00 2.52 H new ATOM 0 HD3 LYS A 91 7.883 -11.171 -1.893 1.00 2.52 H new ATOM 0 HE2 LYS A 91 7.055 -13.266 -2.453 1.00 4.08 H new ATOM 0 HE3 LYS A 91 6.985 -12.903 -4.166 1.00 4.08 H new ATOM 0 HZ1 LYS A 91 8.679 -14.533 -3.685 1.00 4.66 H new ATOM 0 HZ2 LYS A 91 9.391 -13.112 -4.281 1.00 4.66 H new ATOM 0 HZ3 LYS A 91 9.460 -13.464 -2.622 1.00 4.66 H new ATOM 1424 N THR A 92 5.244 -6.340 -2.922 1.00 0.46 N ATOM 1425 CA THR A 92 4.079 -5.588 -2.451 1.00 0.45 C ATOM 1426 C THR A 92 3.340 -4.969 -3.623 1.00 0.52 C ATOM 1427 O THR A 92 2.114 -4.989 -3.666 1.00 0.53 O ATOM 1428 CB THR A 92 4.477 -4.476 -1.485 1.00 0.37 C ATOM 1429 OG1 THR A 92 5.360 -5.002 -0.533 1.00 0.38 O ATOM 1430 CG2 THR A 92 3.289 -3.916 -0.704 1.00 0.43 C ATOM 0 H THR A 92 6.135 -6.028 -2.535 1.00 0.46 H new ATOM 0 HA THR A 92 3.434 -6.294 -1.929 1.00 0.45 H new ATOM 0 HB THR A 92 4.917 -3.680 -2.086 1.00 0.37 H new ATOM 0 HG1 THR A 92 5.475 -4.359 0.197 1.00 0.38 H new ATOM 0 HG21 THR A 92 3.633 -3.129 -0.033 1.00 0.43 H new ATOM 0 HG22 THR A 92 2.557 -3.506 -1.400 1.00 0.43 H new ATOM 0 HG23 THR A 92 2.828 -4.714 -0.121 1.00 0.43 H new ATOM 1438 N PHE A 93 4.074 -4.407 -4.584 1.00 0.57 N ATOM 1439 CA PHE A 93 3.429 -3.834 -5.750 1.00 0.66 C ATOM 1440 C PHE A 93 2.540 -4.838 -6.426 1.00 0.68 C ATOM 1441 O PHE A 93 1.373 -4.559 -6.684 1.00 0.68 O ATOM 1442 CB PHE A 93 4.460 -3.366 -6.758 1.00 0.79 C ATOM 1443 CG PHE A 93 3.852 -2.545 -7.874 1.00 1.11 C ATOM 1444 CD1 PHE A 93 3.517 -1.195 -7.651 1.00 1.30 C ATOM 1445 CD2 PHE A 93 3.645 -3.116 -9.144 1.00 2.45 C ATOM 1446 CE1 PHE A 93 3.043 -0.403 -8.711 1.00 1.44 C ATOM 1447 CE2 PHE A 93 3.127 -2.335 -10.190 1.00 2.74 C ATOM 1448 CZ PHE A 93 2.836 -0.977 -9.977 1.00 1.77 C ATOM 0 H PHE A 93 5.092 -4.340 -4.574 1.00 0.57 H new ATOM 0 HA PHE A 93 2.833 -2.990 -5.402 1.00 0.66 H new ATOM 0 HB2 PHE A 93 5.219 -2.773 -6.247 1.00 0.79 H new ATOM 0 HB3 PHE A 93 4.966 -4.233 -7.184 1.00 0.79 H new ATOM 0 HD1 PHE A 93 3.624 -0.768 -6.665 1.00 1.30 H new ATOM 0 HD2 PHE A 93 3.885 -4.155 -9.314 1.00 2.45 H new ATOM 0 HE1 PHE A 93 2.838 0.646 -8.553 1.00 1.44 H new ATOM 0 HE2 PHE A 93 2.952 -2.779 -11.159 1.00 2.74 H new ATOM 0 HZ PHE A 93 2.453 -0.374 -10.787 1.00 1.77 H new ATOM 1458 N GLN A 94 3.110 -6.006 -6.700 1.00 0.71 N ATOM 1459 CA GLN A 94 2.361 -7.072 -7.325 1.00 0.76 C ATOM 1460 C GLN A 94 1.046 -7.332 -6.578 1.00 0.63 C ATOM 1461 O GLN A 94 0.040 -7.639 -7.209 1.00 0.62 O ATOM 1462 CB GLN A 94 3.228 -8.333 -7.450 1.00 0.88 C ATOM 1463 CG GLN A 94 2.374 -9.556 -7.796 1.00 1.70 C ATOM 1464 CD GLN A 94 3.232 -10.769 -8.141 1.00 1.70 C ATOM 1465 OE1 GLN A 94 4.068 -11.200 -7.357 1.00 2.03 O ATOM 1466 NE2 GLN A 94 3.039 -11.345 -9.321 1.00 1.72 N ATOM 0 H GLN A 94 4.084 -6.231 -6.498 1.00 0.71 H new ATOM 0 HA GLN A 94 2.088 -6.767 -8.335 1.00 0.76 H new ATOM 0 HB2 GLN A 94 3.984 -8.184 -8.221 1.00 0.88 H new ATOM 0 HB3 GLN A 94 3.758 -8.508 -6.514 1.00 0.88 H new ATOM 0 HG2 GLN A 94 1.727 -9.797 -6.953 1.00 1.70 H new ATOM 0 HG3 GLN A 94 1.725 -9.319 -8.639 1.00 1.70 H new ATOM 0 HE21 GLN A 94 2.338 -10.973 -9.962 1.00 1.72 H new ATOM 0 HE22 GLN A 94 3.591 -12.160 -9.587 1.00 1.72 H new ATOM 1475 N PHE A 95 1.040 -7.202 -5.249 1.00 0.57 N ATOM 1476 CA PHE A 95 -0.132 -7.472 -4.424 1.00 0.50 C ATOM 1477 C PHE A 95 -1.297 -6.574 -4.854 1.00 0.46 C ATOM 1478 O PHE A 95 -2.363 -7.051 -5.242 1.00 0.50 O ATOM 1479 CB PHE A 95 0.249 -7.278 -2.946 1.00 0.48 C ATOM 1480 CG PHE A 95 -0.676 -7.917 -1.937 1.00 0.59 C ATOM 1481 CD1 PHE A 95 -1.994 -7.449 -1.790 1.00 0.63 C ATOM 1482 CD2 PHE A 95 -0.200 -8.946 -1.104 1.00 0.81 C ATOM 1483 CE1 PHE A 95 -2.839 -8.027 -0.825 1.00 0.82 C ATOM 1484 CE2 PHE A 95 -1.039 -9.515 -0.133 1.00 0.98 C ATOM 1485 CZ PHE A 95 -2.361 -9.059 0.002 1.00 0.96 C ATOM 0 H PHE A 95 1.856 -6.904 -4.715 1.00 0.57 H new ATOM 0 HA PHE A 95 -0.466 -8.501 -4.555 1.00 0.50 H new ATOM 0 HB2 PHE A 95 1.252 -7.677 -2.794 1.00 0.48 H new ATOM 0 HB3 PHE A 95 0.296 -6.209 -2.740 1.00 0.48 H new ATOM 0 HD1 PHE A 95 -2.357 -6.648 -2.417 1.00 0.63 H new ATOM 0 HD2 PHE A 95 0.815 -9.299 -1.212 1.00 0.81 H new ATOM 0 HE1 PHE A 95 -3.856 -7.678 -0.719 1.00 0.82 H new ATOM 0 HE2 PHE A 95 -0.669 -10.301 0.509 1.00 0.98 H new ATOM 0 HZ PHE A 95 -3.011 -9.502 0.742 1.00 0.96 H new ATOM 1495 N ILE A 96 -1.106 -5.256 -4.795 1.00 0.46 N ATOM 1496 CA ILE A 96 -2.127 -4.300 -5.201 1.00 0.53 C ATOM 1497 C ILE A 96 -2.427 -4.472 -6.689 1.00 0.57 C ATOM 1498 O ILE A 96 -3.569 -4.303 -7.106 1.00 0.67 O ATOM 1499 CB ILE A 96 -1.696 -2.859 -4.866 1.00 0.58 C ATOM 1500 CG1 ILE A 96 -1.697 -2.619 -3.345 1.00 0.73 C ATOM 1501 CG2 ILE A 96 -2.658 -1.822 -5.446 1.00 0.67 C ATOM 1502 CD1 ILE A 96 -0.367 -2.972 -2.695 1.00 0.88 C ATOM 0 H ILE A 96 -0.242 -4.826 -4.465 1.00 0.46 H new ATOM 0 HA ILE A 96 -3.043 -4.494 -4.643 1.00 0.53 H new ATOM 0 HB ILE A 96 -0.700 -2.748 -5.294 1.00 0.58 H new ATOM 0 HG12 ILE A 96 -1.928 -1.572 -3.146 1.00 0.73 H new ATOM 0 HG13 ILE A 96 -2.489 -3.212 -2.888 1.00 0.73 H new ATOM 0 HG21 ILE A 96 -2.315 -0.821 -5.185 1.00 0.67 H new ATOM 0 HG22 ILE A 96 -2.691 -1.923 -6.531 1.00 0.67 H new ATOM 0 HG23 ILE A 96 -3.655 -1.982 -5.036 1.00 0.67 H new ATOM 0 HD11 ILE A 96 -0.425 -2.783 -1.623 1.00 0.88 H new ATOM 0 HD12 ILE A 96 -0.146 -4.026 -2.867 1.00 0.88 H new ATOM 0 HD13 ILE A 96 0.424 -2.360 -3.129 1.00 0.88 H new ATOM 1514 N ASN A 97 -1.419 -4.797 -7.498 1.00 0.60 N ATOM 1515 CA ASN A 97 -1.586 -4.965 -8.931 1.00 0.69 C ATOM 1516 C ASN A 97 -2.537 -6.132 -9.220 1.00 0.66 C ATOM 1517 O ASN A 97 -3.209 -6.131 -10.245 1.00 0.80 O ATOM 1518 CB ASN A 97 -0.216 -5.168 -9.600 1.00 0.80 C ATOM 1519 CG ASN A 97 -0.188 -4.784 -11.078 1.00 1.05 C ATOM 1520 OD1 ASN A 97 -1.050 -5.343 -11.914 1.00 2.00 O flip ATOM 1521 ND2 ASN A 97 0.636 -3.977 -11.490 1.00 1.57 N flip ATOM 0 H ASN A 97 -0.465 -4.950 -7.172 1.00 0.60 H new ATOM 0 HA ASN A 97 -2.032 -4.064 -9.352 1.00 0.69 H new ATOM 0 HB2 ASN A 97 0.529 -4.578 -9.067 1.00 0.80 H new ATOM 0 HB3 ASN A 97 0.075 -6.214 -9.500 1.00 0.80 H new ATOM 0 HD21 ASN A 97 1.298 -3.549 -10.843 1.00 1.57 H new ATOM 0 HD22 ASN A 97 0.660 -3.733 -12.480 1.00 1.57 H new ATOM 1528 N ASP A 98 -2.580 -7.138 -8.346 1.00 0.57 N ATOM 1529 CA ASP A 98 -3.526 -8.243 -8.455 1.00 0.62 C ATOM 1530 C ASP A 98 -4.931 -7.751 -8.132 1.00 0.65 C ATOM 1531 O ASP A 98 -5.898 -8.069 -8.821 1.00 0.78 O ATOM 1532 CB ASP A 98 -3.142 -9.356 -7.475 1.00 0.71 C ATOM 1533 CG ASP A 98 -3.729 -10.695 -7.908 1.00 1.25 C ATOM 1534 OD1 ASP A 98 -3.328 -11.160 -8.998 1.00 1.69 O ATOM 1535 OD2 ASP A 98 -4.547 -11.244 -7.138 1.00 2.56 O ATOM 0 H ASP A 98 -1.957 -7.207 -7.541 1.00 0.57 H new ATOM 0 HA ASP A 98 -3.501 -8.632 -9.473 1.00 0.62 H new ATOM 0 HB2 ASP A 98 -2.056 -9.434 -7.415 1.00 0.71 H new ATOM 0 HB3 ASP A 98 -3.499 -9.105 -6.476 1.00 0.71 H new