USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=15 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+ 151:sc= 0.932 (180deg=-0.464) USER MOD Set 1.2: A 88 ASN : amide:sc= 0.777 K(o=1.7,f=-8!) USER MOD Single : A 16 HIS : no HD1:sc= -2.71 K(o=-2.7,f=-5.3!) USER MOD Single : A 20 HIS : no HD1:sc= -2.26! X(o=-2.3!,f=-1.9) USER MOD Single : A 49 LYS NZ :NH3+ -177:sc=0.000692 (180deg=-0.00143) USER MOD Single : A 53 SER OG : rot -29:sc= 0.161 USER MOD Single : A 54 ASN : amide:sc= -0.159 K(o=-0.16,f=-0.72) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.235 USER MOD Single : A 57 SER OG : rot 180:sc= 0.00119 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 144:sc= 0.707 USER MOD Single : A 62 ASN : amide:sc= -0.0567 K(o=-0.057,f=-1.3!) USER MOD Single : A 74 MET CE :methyl 176:sc= 0 (180deg=-0.0379) USER MOD Single : A 75 HIS :FLIP no HE2:sc= -1.27 F(o=-2,f=-1.3) USER MOD Single : A 76 SER OG : rot 72:sc= -0.629 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0175 USER MOD Single : A 79 HIS : no HE2:sc= 0.515 K(o=0.52,f=-3.3!) USER MOD Single : A 84 LYS NZ :NH3+ -134:sc= 1.31 (180deg=0.988) USER MOD Single : A 86 GLN : amide:sc= -0.0149 K(o=-0.015,f=-1.5!) USER MOD Single : A 91 LYS NZ :NH3+ 146:sc= -0.735 (180deg=-1.38) USER MOD Single : A 92 THR OG1 : rot -113:sc= -0.125 USER MOD Single : A 94 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 97 ASN : amide:sc= 0.345 X(o=0.34,f=0) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -5.589 11.554 1.626 1.00 0.80 N ATOM 184 CA PHE A 14 -6.899 11.315 1.050 1.00 0.79 C ATOM 185 C PHE A 14 -6.877 9.962 0.346 1.00 0.58 C ATOM 186 O PHE A 14 -7.631 9.043 0.665 1.00 0.61 O ATOM 187 CB PHE A 14 -7.229 12.471 0.087 1.00 1.03 C ATOM 188 CG PHE A 14 -8.663 12.950 0.134 1.00 1.42 C ATOM 189 CD1 PHE A 14 -9.708 12.096 -0.261 1.00 1.55 C ATOM 190 CD2 PHE A 14 -8.949 14.265 0.553 1.00 3.06 C ATOM 191 CE1 PHE A 14 -11.036 12.556 -0.244 1.00 1.91 C ATOM 192 CE2 PHE A 14 -10.277 14.723 0.569 1.00 3.70 C ATOM 193 CZ PHE A 14 -11.320 13.870 0.169 1.00 2.76 C ATOM 0 HA PHE A 14 -7.677 11.284 1.813 1.00 0.79 H new ATOM 0 HB2 PHE A 14 -6.573 13.312 0.313 1.00 1.03 H new ATOM 0 HB3 PHE A 14 -7.001 12.153 -0.930 1.00 1.03 H new ATOM 0 HD1 PHE A 14 -9.490 11.087 -0.577 1.00 1.55 H new ATOM 0 HD2 PHE A 14 -8.148 14.920 0.862 1.00 3.06 H new ATOM 0 HE1 PHE A 14 -11.838 11.900 -0.548 1.00 1.91 H new ATOM 0 HE2 PHE A 14 -10.497 15.731 0.889 1.00 3.70 H new ATOM 0 HZ PHE A 14 -12.340 14.224 0.179 1.00 2.76 H new ATOM 203 N ILE A 15 -5.964 9.822 -0.612 1.00 0.46 N ATOM 204 CA ILE A 15 -5.829 8.582 -1.357 1.00 0.36 C ATOM 205 C ILE A 15 -5.276 7.444 -0.496 1.00 0.34 C ATOM 206 O ILE A 15 -5.507 6.279 -0.813 1.00 0.38 O ATOM 207 CB ILE A 15 -4.971 8.786 -2.598 1.00 0.35 C ATOM 208 CG1 ILE A 15 -3.533 9.101 -2.186 1.00 0.48 C ATOM 209 CG2 ILE A 15 -5.607 9.828 -3.522 1.00 0.38 C ATOM 210 CD1 ILE A 15 -2.779 10.032 -3.123 1.00 0.64 C ATOM 0 H ILE A 15 -5.309 10.554 -0.887 1.00 0.46 H new ATOM 0 HA ILE A 15 -6.831 8.288 -1.670 1.00 0.36 H new ATOM 0 HB ILE A 15 -4.924 7.868 -3.185 1.00 0.35 H new ATOM 0 HG12 ILE A 15 -3.546 9.546 -1.191 1.00 0.48 H new ATOM 0 HG13 ILE A 15 -2.981 8.164 -2.109 1.00 0.48 H new ATOM 0 HG21 ILE A 15 -4.981 9.962 -4.404 1.00 0.38 H new ATOM 0 HG22 ILE A 15 -6.597 9.488 -3.827 1.00 0.38 H new ATOM 0 HG23 ILE A 15 -5.697 10.777 -2.993 1.00 0.38 H new ATOM 0 HD11 ILE A 15 -1.770 10.192 -2.743 1.00 0.64 H new ATOM 0 HD12 ILE A 15 -2.726 9.584 -4.115 1.00 0.64 H new ATOM 0 HD13 ILE A 15 -3.300 10.988 -3.183 1.00 0.64 H new ATOM 222 N HIS A 16 -4.533 7.751 0.574 1.00 0.32 N ATOM 223 CA HIS A 16 -4.061 6.726 1.492 1.00 0.31 C ATOM 224 C HIS A 16 -5.299 6.029 2.047 1.00 0.36 C ATOM 225 O HIS A 16 -5.431 4.809 1.976 1.00 0.36 O ATOM 226 CB HIS A 16 -3.172 7.355 2.585 1.00 0.36 C ATOM 227 CG HIS A 16 -2.805 6.534 3.804 1.00 0.32 C ATOM 228 ND1 HIS A 16 -1.537 6.491 4.344 1.00 0.42 N ATOM 229 CD2 HIS A 16 -3.641 5.884 4.675 1.00 0.48 C ATOM 230 CE1 HIS A 16 -1.583 5.780 5.483 1.00 0.42 C ATOM 231 NE2 HIS A 16 -2.855 5.407 5.714 1.00 0.48 N ATOM 0 H HIS A 16 -4.250 8.700 0.819 1.00 0.32 H new ATOM 0 HA HIS A 16 -3.431 5.988 0.995 1.00 0.31 H new ATOM 0 HB2 HIS A 16 -2.243 7.671 2.110 1.00 0.36 H new ATOM 0 HB3 HIS A 16 -3.673 8.257 2.936 1.00 0.36 H new ATOM 0 HD2 HIS A 16 -4.710 5.766 4.572 1.00 0.48 H new ATOM 0 HE1 HIS A 16 -0.736 5.546 6.111 1.00 0.42 H new ATOM 0 HE2 HIS A 16 -3.184 4.867 6.514 1.00 0.48 H new ATOM 240 N GLU A 17 -6.226 6.805 2.608 1.00 0.42 N ATOM 241 CA GLU A 17 -7.454 6.252 3.155 1.00 0.48 C ATOM 242 C GLU A 17 -8.246 5.518 2.091 1.00 0.51 C ATOM 243 O GLU A 17 -8.820 4.485 2.406 1.00 0.54 O ATOM 244 CB GLU A 17 -8.310 7.324 3.825 1.00 0.51 C ATOM 245 CG GLU A 17 -7.607 7.801 5.096 1.00 0.64 C ATOM 246 CD GLU A 17 -8.548 7.802 6.294 1.00 1.73 C ATOM 247 OE1 GLU A 17 -8.607 6.763 6.980 1.00 3.58 O ATOM 248 OE2 GLU A 17 -9.106 8.884 6.582 1.00 1.72 O ATOM 0 H GLU A 17 -6.145 7.818 2.693 1.00 0.42 H new ATOM 0 HA GLU A 17 -7.168 5.533 3.923 1.00 0.48 H new ATOM 0 HB2 GLU A 17 -8.466 8.161 3.144 1.00 0.51 H new ATOM 0 HB3 GLU A 17 -9.294 6.923 4.067 1.00 0.51 H new ATOM 0 HG2 GLU A 17 -6.754 7.155 5.304 1.00 0.64 H new ATOM 0 HG3 GLU A 17 -7.216 8.806 4.940 1.00 0.64 H new ATOM 255 N PHE A 18 -8.243 5.988 0.844 1.00 0.51 N ATOM 256 CA PHE A 18 -8.875 5.264 -0.255 1.00 0.57 C ATOM 257 C PHE A 18 -8.375 3.824 -0.314 1.00 0.50 C ATOM 258 O PHE A 18 -9.183 2.903 -0.369 1.00 0.54 O ATOM 259 CB PHE A 18 -8.643 6.008 -1.574 1.00 0.63 C ATOM 260 CG PHE A 18 -9.685 5.720 -2.630 1.00 0.95 C ATOM 261 CD1 PHE A 18 -9.523 4.647 -3.527 1.00 2.72 C ATOM 262 CD2 PHE A 18 -10.821 6.543 -2.720 1.00 1.61 C ATOM 263 CE1 PHE A 18 -10.490 4.411 -4.519 1.00 3.17 C ATOM 264 CE2 PHE A 18 -11.789 6.305 -3.710 1.00 1.73 C ATOM 265 CZ PHE A 18 -11.621 5.241 -4.612 1.00 1.98 C ATOM 0 H PHE A 18 -7.808 6.869 0.571 1.00 0.51 H new ATOM 0 HA PHE A 18 -9.950 5.220 -0.082 1.00 0.57 H new ATOM 0 HB2 PHE A 18 -8.626 7.080 -1.377 1.00 0.63 H new ATOM 0 HB3 PHE A 18 -7.661 5.740 -1.964 1.00 0.63 H new ATOM 0 HD1 PHE A 18 -8.657 4.006 -3.453 1.00 2.72 H new ATOM 0 HD2 PHE A 18 -10.950 7.361 -2.026 1.00 1.61 H new ATOM 0 HE1 PHE A 18 -10.364 3.591 -5.211 1.00 3.17 H new ATOM 0 HE2 PHE A 18 -12.661 6.939 -3.778 1.00 1.73 H new ATOM 0 HZ PHE A 18 -12.361 5.061 -5.377 1.00 1.98 H new ATOM 275 N GLY A 19 -7.058 3.613 -0.239 1.00 0.43 N ATOM 276 CA GLY A 19 -6.502 2.273 -0.118 1.00 0.40 C ATOM 277 C GLY A 19 -7.184 1.484 0.994 1.00 0.37 C ATOM 278 O GLY A 19 -7.607 0.346 0.803 1.00 0.38 O ATOM 0 H GLY A 19 -6.361 4.357 -0.260 1.00 0.43 H new ATOM 0 HA2 GLY A 19 -6.616 1.744 -1.064 1.00 0.40 H new ATOM 0 HA3 GLY A 19 -5.433 2.338 0.084 1.00 0.40 H new ATOM 282 N HIS A 20 -7.310 2.087 2.173 1.00 0.36 N ATOM 283 CA HIS A 20 -7.917 1.405 3.304 1.00 0.39 C ATOM 284 C HIS A 20 -9.379 1.055 3.033 1.00 0.41 C ATOM 285 O HIS A 20 -9.817 -0.037 3.378 1.00 0.45 O ATOM 286 CB HIS A 20 -7.760 2.255 4.574 1.00 0.46 C ATOM 287 CG HIS A 20 -7.611 1.440 5.833 1.00 0.67 C ATOM 288 ND1 HIS A 20 -6.782 1.761 6.891 1.00 0.62 N ATOM 289 CD2 HIS A 20 -8.204 0.237 6.105 1.00 1.79 C ATOM 290 CE1 HIS A 20 -6.858 0.758 7.783 1.00 0.99 C ATOM 291 NE2 HIS A 20 -7.731 -0.170 7.337 1.00 1.94 N ATOM 0 H HIS A 20 -7.001 3.040 2.366 1.00 0.36 H new ATOM 0 HA HIS A 20 -7.396 0.460 3.457 1.00 0.39 H new ATOM 0 HB2 HIS A 20 -6.888 2.900 4.464 1.00 0.46 H new ATOM 0 HB3 HIS A 20 -8.628 2.907 4.674 1.00 0.46 H new ATOM 0 HD2 HIS A 20 -8.906 -0.292 5.478 1.00 1.79 H new ATOM 0 HE1 HIS A 20 -6.307 0.703 8.710 1.00 0.99 H new ATOM 0 HE2 HIS A 20 -7.996 -1.025 7.826 1.00 1.94 H new ATOM 300 N ALA A 21 -10.140 1.961 2.424 1.00 0.48 N ATOM 301 CA ALA A 21 -11.532 1.727 2.095 1.00 0.60 C ATOM 302 C ALA A 21 -11.640 0.560 1.116 1.00 0.58 C ATOM 303 O ALA A 21 -12.595 -0.205 1.169 1.00 0.64 O ATOM 304 CB ALA A 21 -12.148 3.004 1.520 1.00 0.72 C ATOM 0 H ALA A 21 -9.800 2.882 2.146 1.00 0.48 H new ATOM 0 HA ALA A 21 -12.087 1.463 2.995 1.00 0.60 H new ATOM 0 HB1 ALA A 21 -13.195 2.824 1.274 1.00 0.72 H new ATOM 0 HB2 ALA A 21 -12.081 3.804 2.257 1.00 0.72 H new ATOM 0 HB3 ALA A 21 -11.608 3.295 0.619 1.00 0.72 H new ATOM 310 N VAL A 22 -10.656 0.386 0.233 1.00 0.54 N ATOM 311 CA VAL A 22 -10.673 -0.779 -0.645 1.00 0.56 C ATOM 312 C VAL A 22 -10.464 -2.053 0.169 1.00 0.49 C ATOM 313 O VAL A 22 -11.144 -3.055 -0.063 1.00 0.54 O ATOM 314 CB VAL A 22 -9.653 -0.620 -1.787 1.00 0.63 C ATOM 315 CG1 VAL A 22 -9.575 -1.875 -2.665 1.00 0.71 C ATOM 316 CG2 VAL A 22 -10.045 0.556 -2.690 1.00 0.77 C ATOM 0 H VAL A 22 -9.863 1.015 0.109 1.00 0.54 H new ATOM 0 HA VAL A 22 -11.651 -0.860 -1.119 1.00 0.56 H new ATOM 0 HB VAL A 22 -8.684 -0.447 -1.318 1.00 0.63 H new ATOM 0 HG11 VAL A 22 -8.844 -1.719 -3.458 1.00 0.71 H new ATOM 0 HG12 VAL A 22 -9.274 -2.727 -2.056 1.00 0.71 H new ATOM 0 HG13 VAL A 22 -10.552 -2.072 -3.106 1.00 0.71 H new ATOM 0 HG21 VAL A 22 -9.315 0.657 -3.493 1.00 0.77 H new ATOM 0 HG22 VAL A 22 -11.031 0.374 -3.117 1.00 0.77 H new ATOM 0 HG23 VAL A 22 -10.067 1.474 -2.103 1.00 0.77 H new ATOM 326 N ASP A 23 -9.565 -2.013 1.155 1.00 0.44 N ATOM 327 CA ASP A 23 -9.363 -3.158 2.034 1.00 0.47 C ATOM 328 C ASP A 23 -10.632 -3.486 2.818 1.00 0.49 C ATOM 329 O ASP A 23 -10.773 -4.608 3.297 1.00 0.52 O ATOM 330 CB ASP A 23 -8.165 -2.955 2.981 1.00 0.51 C ATOM 331 CG ASP A 23 -7.253 -4.191 2.992 1.00 0.80 C ATOM 332 OD1 ASP A 23 -6.939 -4.669 1.883 1.00 2.20 O ATOM 333 OD2 ASP A 23 -6.874 -4.672 4.085 1.00 1.55 O ATOM 0 H ASP A 23 -8.973 -1.208 1.360 1.00 0.44 H new ATOM 0 HA ASP A 23 -9.130 -4.011 1.397 1.00 0.47 H new ATOM 0 HB2 ASP A 23 -7.594 -2.081 2.668 1.00 0.51 H new ATOM 0 HB3 ASP A 23 -8.525 -2.756 3.990 1.00 0.51 H new ATOM 692 N ASP A 46 3.989 -11.396 5.257 1.00 0.66 N ATOM 693 CA ASP A 46 5.237 -11.656 4.536 1.00 0.56 C ATOM 694 C ASP A 46 5.688 -10.387 3.819 1.00 0.48 C ATOM 695 O ASP A 46 6.709 -9.785 4.143 1.00 0.49 O ATOM 696 CB ASP A 46 5.014 -12.813 3.550 1.00 0.63 C ATOM 697 CG ASP A 46 6.290 -13.601 3.279 1.00 1.11 C ATOM 698 OD1 ASP A 46 7.378 -13.045 3.532 1.00 2.19 O ATOM 699 OD2 ASP A 46 6.152 -14.736 2.771 1.00 2.13 O ATOM 0 HA ASP A 46 6.025 -11.944 5.232 1.00 0.56 H new ATOM 0 HB2 ASP A 46 4.253 -13.485 3.948 1.00 0.63 H new ATOM 0 HB3 ASP A 46 4.629 -12.417 2.611 1.00 0.63 H new ATOM 704 N ILE A 47 4.833 -9.914 2.911 1.00 0.45 N ATOM 705 CA ILE A 47 4.970 -8.655 2.187 1.00 0.41 C ATOM 706 C ILE A 47 5.218 -7.528 3.203 1.00 0.36 C ATOM 707 O ILE A 47 6.173 -6.761 3.130 1.00 0.39 O ATOM 708 CB ILE A 47 3.683 -8.450 1.355 1.00 0.40 C ATOM 709 CG1 ILE A 47 3.351 -9.596 0.385 1.00 0.44 C ATOM 710 CG2 ILE A 47 3.714 -7.139 0.579 1.00 0.42 C ATOM 711 CD1 ILE A 47 4.193 -9.528 -0.880 1.00 0.41 C ATOM 0 H ILE A 47 3.989 -10.423 2.650 1.00 0.45 H new ATOM 0 HA ILE A 47 5.817 -8.658 1.501 1.00 0.41 H new ATOM 0 HB ILE A 47 2.891 -8.428 2.104 1.00 0.40 H new ATOM 0 HG12 ILE A 47 3.518 -10.552 0.881 1.00 0.44 H new ATOM 0 HG13 ILE A 47 2.294 -9.554 0.121 1.00 0.44 H new ATOM 0 HG21 ILE A 47 2.792 -7.033 0.007 1.00 0.42 H new ATOM 0 HG22 ILE A 47 3.807 -6.306 1.276 1.00 0.42 H new ATOM 0 HG23 ILE A 47 4.565 -7.139 -0.102 1.00 0.42 H new ATOM 0 HD11 ILE A 47 3.928 -10.355 -1.539 1.00 0.41 H new ATOM 0 HD12 ILE A 47 4.007 -8.583 -1.391 1.00 0.41 H new ATOM 0 HD13 ILE A 47 5.249 -9.597 -0.618 1.00 0.41 H new ATOM 723 N PHE A 48 4.360 -7.440 4.214 1.00 0.32 N ATOM 724 CA PHE A 48 4.531 -6.482 5.289 1.00 0.29 C ATOM 725 C PHE A 48 5.806 -6.698 6.093 1.00 0.32 C ATOM 726 O PHE A 48 6.350 -5.733 6.616 1.00 0.34 O ATOM 727 CB PHE A 48 3.308 -6.584 6.190 1.00 0.33 C ATOM 728 CG PHE A 48 3.383 -5.743 7.448 1.00 0.32 C ATOM 729 CD1 PHE A 48 3.608 -4.365 7.351 1.00 0.28 C ATOM 730 CD2 PHE A 48 3.258 -6.336 8.716 1.00 0.39 C ATOM 731 CE1 PHE A 48 3.749 -3.587 8.506 1.00 0.31 C ATOM 732 CE2 PHE A 48 3.358 -5.554 9.880 1.00 0.41 C ATOM 733 CZ PHE A 48 3.624 -4.178 9.773 1.00 0.36 C ATOM 0 H PHE A 48 3.533 -8.029 4.307 1.00 0.32 H new ATOM 0 HA PHE A 48 4.627 -5.486 4.856 1.00 0.29 H new ATOM 0 HB2 PHE A 48 2.427 -6.286 5.621 1.00 0.33 H new ATOM 0 HB3 PHE A 48 3.167 -7.627 6.473 1.00 0.33 H new ATOM 0 HD1 PHE A 48 3.673 -3.899 6.379 1.00 0.28 H new ATOM 0 HD2 PHE A 48 3.084 -7.399 8.797 1.00 0.39 H new ATOM 0 HE1 PHE A 48 3.954 -2.530 8.422 1.00 0.31 H new ATOM 0 HE2 PHE A 48 3.231 -6.008 10.852 1.00 0.41 H new ATOM 0 HZ PHE A 48 3.732 -3.577 10.664 1.00 0.36 H new ATOM 743 N LYS A 49 6.287 -7.930 6.265 1.00 0.37 N ATOM 744 CA LYS A 49 7.459 -8.099 7.111 1.00 0.41 C ATOM 745 C LYS A 49 8.652 -7.376 6.503 1.00 0.42 C ATOM 746 O LYS A 49 9.341 -6.642 7.204 1.00 0.45 O ATOM 747 CB LYS A 49 7.822 -9.574 7.351 1.00 0.55 C ATOM 748 CG LYS A 49 7.294 -10.145 8.671 1.00 0.79 C ATOM 749 CD LYS A 49 5.781 -10.366 8.669 1.00 1.35 C ATOM 750 CE LYS A 49 4.981 -9.105 9.003 1.00 1.21 C ATOM 751 NZ LYS A 49 5.031 -8.783 10.444 1.00 1.42 N ATOM 0 H LYS A 49 5.905 -8.781 5.853 1.00 0.37 H new ATOM 0 HA LYS A 49 7.207 -7.667 8.079 1.00 0.41 H new ATOM 0 HB2 LYS A 49 7.430 -10.171 6.528 1.00 0.55 H new ATOM 0 HB3 LYS A 49 8.907 -9.677 7.332 1.00 0.55 H new ATOM 0 HG2 LYS A 49 7.793 -11.092 8.875 1.00 0.79 H new ATOM 0 HG3 LYS A 49 7.555 -9.466 9.483 1.00 0.79 H new ATOM 0 HD2 LYS A 49 5.476 -10.731 7.688 1.00 1.35 H new ATOM 0 HD3 LYS A 49 5.534 -11.145 9.390 1.00 1.35 H new ATOM 0 HE2 LYS A 49 5.373 -8.265 8.430 1.00 1.21 H new ATOM 0 HE3 LYS A 49 3.944 -9.242 8.698 1.00 1.21 H new ATOM 0 HZ1 LYS A 49 4.435 -7.952 10.635 1.00 1.42 H new ATOM 0 HZ2 LYS A 49 4.681 -9.594 10.993 1.00 1.42 H new ATOM 0 HZ3 LYS A 49 6.012 -8.576 10.720 1.00 1.42 H new ATOM 765 N GLU A 50 8.927 -7.627 5.225 1.00 0.44 N ATOM 766 CA GLU A 50 10.071 -6.989 4.595 1.00 0.52 C ATOM 767 C GLU A 50 9.684 -5.564 4.208 1.00 0.48 C ATOM 768 O GLU A 50 10.208 -4.586 4.744 1.00 0.53 O ATOM 769 CB GLU A 50 10.540 -7.794 3.374 1.00 0.71 C ATOM 770 CG GLU A 50 11.133 -9.155 3.754 1.00 1.35 C ATOM 771 CD GLU A 50 11.963 -9.751 2.612 1.00 2.32 C ATOM 772 OE1 GLU A 50 11.349 -10.396 1.729 1.00 3.71 O ATOM 773 OE2 GLU A 50 13.196 -9.555 2.631 1.00 2.87 O ATOM 0 H GLU A 50 8.388 -8.250 4.623 1.00 0.44 H new ATOM 0 HA GLU A 50 10.907 -6.955 5.294 1.00 0.52 H new ATOM 0 HB2 GLU A 50 9.698 -7.945 2.699 1.00 0.71 H new ATOM 0 HB3 GLU A 50 11.287 -7.217 2.828 1.00 0.71 H new ATOM 0 HG2 GLU A 50 11.759 -9.045 4.640 1.00 1.35 H new ATOM 0 HG3 GLU A 50 10.328 -9.842 4.016 1.00 1.35 H new ATOM 780 N GLU A 51 8.761 -5.434 3.257 1.00 0.45 N ATOM 781 CA GLU A 51 8.526 -4.162 2.589 1.00 0.47 C ATOM 782 C GLU A 51 7.835 -3.182 3.530 1.00 0.41 C ATOM 783 O GLU A 51 8.045 -1.967 3.440 1.00 0.45 O ATOM 784 CB GLU A 51 7.718 -4.372 1.310 1.00 0.49 C ATOM 785 CG GLU A 51 8.543 -5.087 0.234 1.00 0.97 C ATOM 786 CD GLU A 51 8.848 -6.545 0.545 1.00 0.98 C ATOM 787 OE1 GLU A 51 7.914 -7.299 0.883 1.00 2.63 O ATOM 788 OE2 GLU A 51 10.017 -6.952 0.395 1.00 1.76 O ATOM 0 H GLU A 51 8.165 -6.196 2.934 1.00 0.45 H new ATOM 0 HA GLU A 51 9.487 -3.731 2.309 1.00 0.47 H new ATOM 0 HB2 GLU A 51 6.826 -4.957 1.534 1.00 0.49 H new ATOM 0 HB3 GLU A 51 7.380 -3.408 0.930 1.00 0.49 H new ATOM 0 HG2 GLU A 51 8.007 -5.034 -0.713 1.00 0.97 H new ATOM 0 HG3 GLU A 51 9.483 -4.552 0.098 1.00 0.97 H new ATOM 795 N GLY A 52 7.058 -3.701 4.482 1.00 0.35 N ATOM 796 CA GLY A 52 6.497 -2.957 5.589 1.00 0.33 C ATOM 797 C GLY A 52 7.533 -2.526 6.627 1.00 0.33 C ATOM 798 O GLY A 52 7.261 -2.489 7.823 1.00 0.34 O ATOM 0 H GLY A 52 6.798 -4.687 4.495 1.00 0.35 H new ATOM 0 HA2 GLY A 52 5.993 -2.071 5.202 1.00 0.33 H new ATOM 0 HA3 GLY A 52 5.738 -3.567 6.078 1.00 0.33 H new ATOM 802 N SER A 53 8.723 -2.124 6.185 1.00 0.35 N ATOM 803 CA SER A 53 9.602 -1.285 6.969 1.00 0.40 C ATOM 804 C SER A 53 10.432 -0.393 6.047 1.00 0.47 C ATOM 805 O SER A 53 11.556 -0.024 6.379 1.00 0.59 O ATOM 806 CB SER A 53 10.450 -2.180 7.876 1.00 0.45 C ATOM 807 OG SER A 53 11.116 -3.189 7.140 1.00 1.79 O ATOM 0 H SER A 53 9.098 -2.376 5.270 1.00 0.35 H new ATOM 0 HA SER A 53 9.034 -0.611 7.610 1.00 0.40 H new ATOM 0 HB2 SER A 53 11.183 -1.571 8.405 1.00 0.45 H new ATOM 0 HB3 SER A 53 9.813 -2.641 8.631 1.00 0.45 H new ATOM 0 HG SER A 53 10.587 -3.420 6.348 1.00 1.79 H new ATOM 813 N ASN A 54 9.880 -0.035 4.881 1.00 0.47 N ATOM 814 CA ASN A 54 10.656 0.646 3.854 1.00 0.59 C ATOM 815 C ASN A 54 9.870 1.732 3.138 1.00 0.62 C ATOM 816 O ASN A 54 10.401 2.807 2.884 1.00 0.82 O ATOM 817 CB ASN A 54 11.189 -0.386 2.853 1.00 0.63 C ATOM 818 CG ASN A 54 12.523 0.074 2.292 1.00 0.97 C ATOM 819 OD1 ASN A 54 12.583 0.917 1.406 1.00 1.50 O ATOM 820 ND2 ASN A 54 13.615 -0.466 2.818 1.00 1.95 N ATOM 0 H ASN A 54 8.906 -0.207 4.632 1.00 0.47 H new ATOM 0 HA ASN A 54 11.486 1.150 4.349 1.00 0.59 H new ATOM 0 HB2 ASN A 54 11.305 -1.353 3.342 1.00 0.63 H new ATOM 0 HB3 ASN A 54 10.472 -0.523 2.043 1.00 0.63 H new ATOM 0 HD21 ASN A 54 14.536 -0.181 2.485 1.00 1.95 H new ATOM 0 HD22 ASN A 54 13.533 -1.166 3.555 1.00 1.95 H new ATOM 827 N LEU A 55 8.604 1.463 2.807 1.00 0.46 N ATOM 828 CA LEU A 55 7.805 2.414 2.034 1.00 0.48 C ATOM 829 C LEU A 55 7.688 3.754 2.758 1.00 0.57 C ATOM 830 O LEU A 55 7.661 4.808 2.131 1.00 0.65 O ATOM 831 CB LEU A 55 6.401 1.860 1.752 1.00 0.42 C ATOM 832 CG LEU A 55 6.408 0.468 1.115 1.00 0.35 C ATOM 833 CD1 LEU A 55 4.980 0.091 0.714 1.00 0.41 C ATOM 834 CD2 LEU A 55 7.322 0.437 -0.107 1.00 0.40 C ATOM 0 H LEU A 55 8.116 0.604 3.060 1.00 0.46 H new ATOM 0 HA LEU A 55 8.320 2.569 1.086 1.00 0.48 H new ATOM 0 HB2 LEU A 55 5.841 1.820 2.686 1.00 0.42 H new ATOM 0 HB3 LEU A 55 5.873 2.549 1.093 1.00 0.42 H new ATOM 0 HG LEU A 55 6.788 -0.252 1.840 1.00 0.35 H new ATOM 0 HD11 LEU A 55 4.979 -0.900 0.260 1.00 0.41 H new ATOM 0 HD12 LEU A 55 4.343 0.085 1.599 1.00 0.41 H new ATOM 0 HD13 LEU A 55 4.599 0.819 -0.002 1.00 0.41 H new ATOM 0 HD21 LEU A 55 7.312 -0.562 -0.544 1.00 0.40 H new ATOM 0 HD22 LEU A 55 6.969 1.159 -0.844 1.00 0.40 H new ATOM 0 HD23 LEU A 55 8.339 0.692 0.193 1.00 0.40 H new ATOM 846 N THR A 56 7.557 3.691 4.081 1.00 0.58 N ATOM 847 CA THR A 56 7.421 4.838 4.971 1.00 0.63 C ATOM 848 C THR A 56 7.321 4.297 6.402 1.00 0.57 C ATOM 849 O THR A 56 7.164 3.090 6.598 1.00 0.50 O ATOM 850 CB THR A 56 6.238 5.747 4.561 1.00 0.69 C ATOM 851 OG1 THR A 56 5.873 6.620 5.614 1.00 0.78 O ATOM 852 CG2 THR A 56 4.983 4.981 4.146 1.00 0.63 C ATOM 0 H THR A 56 7.542 2.802 4.581 1.00 0.58 H new ATOM 0 HA THR A 56 8.292 5.490 4.902 1.00 0.63 H new ATOM 0 HB THR A 56 6.607 6.300 3.697 1.00 0.69 H new ATOM 0 HG1 THR A 56 5.125 7.184 5.327 1.00 0.78 H new ATOM 0 HG21 THR A 56 4.199 5.687 3.873 1.00 0.63 H new ATOM 0 HG22 THR A 56 5.211 4.344 3.291 1.00 0.63 H new ATOM 0 HG23 THR A 56 4.642 4.364 4.977 1.00 0.63 H new ATOM 860 N SER A 57 7.371 5.169 7.410 1.00 0.61 N ATOM 861 CA SER A 57 7.065 4.809 8.786 1.00 0.58 C ATOM 862 C SER A 57 5.617 4.328 8.905 1.00 0.55 C ATOM 863 O SER A 57 5.346 3.375 9.632 1.00 0.49 O ATOM 864 CB SER A 57 7.316 6.016 9.689 1.00 0.63 C ATOM 865 OG SER A 57 8.597 6.546 9.415 1.00 0.97 O ATOM 0 H SER A 57 7.627 6.149 7.289 1.00 0.61 H new ATOM 0 HA SER A 57 7.712 3.990 9.100 1.00 0.58 H new ATOM 0 HB2 SER A 57 6.552 6.775 9.521 1.00 0.63 H new ATOM 0 HB3 SER A 57 7.248 5.722 10.736 1.00 0.63 H new ATOM 0 HG SER A 57 8.760 7.321 9.991 1.00 0.97 H new ATOM 871 N TYR A 58 4.691 4.929 8.146 1.00 0.62 N ATOM 872 CA TYR A 58 3.309 4.449 8.066 1.00 0.62 C ATOM 873 C TYR A 58 3.200 3.105 7.336 1.00 0.57 C ATOM 874 O TYR A 58 2.122 2.526 7.245 1.00 0.74 O ATOM 875 CB TYR A 58 2.415 5.489 7.367 1.00 0.79 C ATOM 876 CG TYR A 58 1.519 6.296 8.285 1.00 0.86 C ATOM 877 CD1 TYR A 58 0.764 5.640 9.272 1.00 0.83 C ATOM 878 CD2 TYR A 58 1.376 7.685 8.107 1.00 1.02 C ATOM 879 CE1 TYR A 58 -0.095 6.361 10.113 1.00 0.97 C ATOM 880 CE2 TYR A 58 0.502 8.416 8.933 1.00 1.18 C ATOM 881 CZ TYR A 58 -0.238 7.755 9.941 1.00 1.15 C ATOM 882 OH TYR A 58 -1.104 8.462 10.721 1.00 1.32 O ATOM 0 H TYR A 58 4.878 5.754 7.576 1.00 0.62 H new ATOM 0 HA TYR A 58 2.968 4.301 9.091 1.00 0.62 H new ATOM 0 HB2 TYR A 58 3.053 6.177 6.812 1.00 0.79 H new ATOM 0 HB3 TYR A 58 1.790 4.974 6.637 1.00 0.79 H new ATOM 0 HD1 TYR A 58 0.846 4.569 9.384 1.00 0.83 H new ATOM 0 HD2 TYR A 58 1.938 8.190 7.335 1.00 1.02 H new ATOM 0 HE1 TYR A 58 -0.646 5.852 10.890 1.00 0.97 H new ATOM 0 HE2 TYR A 58 0.396 9.482 8.797 1.00 1.18 H new ATOM 0 HH TYR A 58 -1.075 9.408 10.468 1.00 1.32 H new ATOM 892 N GLY A 59 4.314 2.600 6.804 1.00 0.52 N ATOM 893 CA GLY A 59 4.397 1.289 6.205 1.00 0.48 C ATOM 894 C GLY A 59 4.824 0.246 7.228 1.00 0.40 C ATOM 895 O GLY A 59 4.797 -0.933 6.909 1.00 0.39 O ATOM 0 H GLY A 59 5.197 3.111 6.783 1.00 0.52 H new ATOM 0 HA2 GLY A 59 3.429 1.016 5.785 1.00 0.48 H new ATOM 0 HA3 GLY A 59 5.109 1.307 5.380 1.00 0.48 H new ATOM 899 N ARG A 60 5.214 0.648 8.443 1.00 0.40 N ATOM 900 CA ARG A 60 5.667 -0.275 9.478 1.00 0.36 C ATOM 901 C ARG A 60 4.691 -0.353 10.646 1.00 0.38 C ATOM 902 O ARG A 60 4.824 -1.224 11.503 1.00 0.45 O ATOM 903 CB ARG A 60 7.054 0.164 9.956 1.00 0.40 C ATOM 904 CG ARG A 60 7.807 -0.934 10.729 1.00 0.43 C ATOM 905 CD ARG A 60 7.787 -0.694 12.245 1.00 1.42 C ATOM 906 NE ARG A 60 8.425 -1.799 12.975 1.00 1.30 N ATOM 907 CZ ARG A 60 8.550 -1.863 14.307 1.00 1.91 C ATOM 908 NH1 ARG A 60 8.068 -0.881 15.070 1.00 2.92 N ATOM 909 NH2 ARG A 60 9.157 -2.906 14.876 1.00 1.91 N ATOM 0 H ARG A 60 5.223 1.626 8.732 1.00 0.40 H new ATOM 0 HA ARG A 60 5.719 -1.277 9.052 1.00 0.36 H new ATOM 0 HB2 ARG A 60 7.649 0.465 9.094 1.00 0.40 H new ATOM 0 HB3 ARG A 60 6.950 1.042 10.594 1.00 0.40 H new ATOM 0 HG2 ARG A 60 7.358 -1.903 10.510 1.00 0.43 H new ATOM 0 HG3 ARG A 60 8.840 -0.976 10.383 1.00 0.43 H new ATOM 0 HD2 ARG A 60 8.302 0.239 12.473 1.00 1.42 H new ATOM 0 HD3 ARG A 60 6.757 -0.581 12.583 1.00 1.42 H new ATOM 0 HE ARG A 60 8.800 -2.573 12.427 1.00 1.30 H new ATOM 0 HH11 ARG A 60 7.604 -0.081 14.639 1.00 2.92 H new ATOM 0 HH12 ARG A 60 8.163 -0.930 16.084 1.00 2.92 H new ATOM 0 HH21 ARG A 60 9.528 -3.659 14.296 1.00 1.91 H new ATOM 0 HH22 ARG A 60 9.250 -2.951 15.891 1.00 1.91 H new ATOM 923 N THR A 61 3.744 0.577 10.705 1.00 0.42 N ATOM 924 CA THR A 61 2.594 0.524 11.597 1.00 0.50 C ATOM 925 C THR A 61 1.705 -0.677 11.221 1.00 0.51 C ATOM 926 O THR A 61 2.174 -1.615 10.583 1.00 0.81 O ATOM 927 CB THR A 61 1.864 1.870 11.496 1.00 0.54 C ATOM 928 OG1 THR A 61 1.706 2.214 10.147 1.00 0.73 O ATOM 929 CG2 THR A 61 2.640 3.001 12.155 1.00 0.84 C ATOM 0 H THR A 61 3.757 1.411 10.117 1.00 0.42 H new ATOM 0 HA THR A 61 2.890 0.373 12.635 1.00 0.50 H new ATOM 0 HB THR A 61 0.908 1.748 12.004 1.00 0.54 H new ATOM 0 HG1 THR A 61 0.841 2.658 10.022 1.00 0.73 H new ATOM 0 HG21 THR A 61 2.081 3.932 12.056 1.00 0.84 H new ATOM 0 HG22 THR A 61 2.785 2.775 13.211 1.00 0.84 H new ATOM 0 HG23 THR A 61 3.610 3.107 11.670 1.00 0.84 H new ATOM 937 N ASN A 62 0.432 -0.702 11.638 1.00 0.55 N ATOM 938 CA ASN A 62 -0.439 -1.844 11.376 1.00 0.54 C ATOM 939 C ASN A 62 -0.435 -2.212 9.893 1.00 0.48 C ATOM 940 O ASN A 62 -0.348 -1.339 9.029 1.00 0.50 O ATOM 941 CB ASN A 62 -1.875 -1.554 11.838 1.00 0.63 C ATOM 942 CG ASN A 62 -2.019 -1.625 13.352 1.00 0.88 C ATOM 943 OD1 ASN A 62 -1.317 -2.377 14.015 1.00 1.52 O ATOM 944 ND2 ASN A 62 -2.923 -0.843 13.928 1.00 1.59 N ATOM 0 H ASN A 62 -0.012 0.056 12.156 1.00 0.55 H new ATOM 0 HA ASN A 62 -0.050 -2.689 11.944 1.00 0.54 H new ATOM 0 HB2 ASN A 62 -2.173 -0.564 11.493 1.00 0.63 H new ATOM 0 HB3 ASN A 62 -2.555 -2.270 11.376 1.00 0.63 H new ATOM 0 HD21 ASN A 62 -3.042 -0.862 14.941 1.00 1.59 H new ATOM 0 HD22 ASN A 62 -3.498 -0.223 13.358 1.00 1.59 H new ATOM 951 N GLU A 63 -0.586 -3.503 9.595 1.00 0.48 N ATOM 952 CA GLU A 63 -0.514 -4.014 8.231 1.00 0.44 C ATOM 953 C GLU A 63 -1.601 -3.385 7.347 1.00 0.49 C ATOM 954 O GLU A 63 -1.449 -3.245 6.134 1.00 0.58 O ATOM 955 CB GLU A 63 -0.565 -5.549 8.272 1.00 0.48 C ATOM 956 CG GLU A 63 -0.027 -6.137 6.962 1.00 0.76 C ATOM 957 CD GLU A 63 0.425 -7.603 7.054 1.00 1.97 C ATOM 958 OE1 GLU A 63 0.749 -8.069 8.168 1.00 3.32 O ATOM 959 OE2 GLU A 63 0.540 -8.231 5.974 1.00 2.73 O ATOM 0 H GLU A 63 -0.762 -4.223 10.296 1.00 0.48 H new ATOM 0 HA GLU A 63 0.431 -3.728 7.769 1.00 0.44 H new ATOM 0 HB2 GLU A 63 0.024 -5.916 9.112 1.00 0.48 H new ATOM 0 HB3 GLU A 63 -1.591 -5.881 8.433 1.00 0.48 H new ATOM 0 HG2 GLU A 63 -0.801 -6.057 6.199 1.00 0.76 H new ATOM 0 HG3 GLU A 63 0.815 -5.532 6.627 1.00 0.76 H new ATOM 966 N ALA A 64 -2.690 -2.938 7.974 1.00 0.46 N ATOM 967 CA ALA A 64 -3.728 -2.131 7.359 1.00 0.45 C ATOM 968 C ALA A 64 -3.195 -0.819 6.780 1.00 0.43 C ATOM 969 O ALA A 64 -3.542 -0.436 5.664 1.00 0.48 O ATOM 970 CB ALA A 64 -4.811 -1.886 8.407 1.00 0.48 C ATOM 0 H ALA A 64 -2.874 -3.138 8.957 1.00 0.46 H new ATOM 0 HA ALA A 64 -4.141 -2.670 6.506 1.00 0.45 H new ATOM 0 HB1 ALA A 64 -5.607 -1.281 7.973 1.00 0.48 H new ATOM 0 HB2 ALA A 64 -5.220 -2.841 8.737 1.00 0.48 H new ATOM 0 HB3 ALA A 64 -4.380 -1.362 9.260 1.00 0.48 H new ATOM 976 N GLU A 65 -2.383 -0.090 7.544 1.00 0.44 N ATOM 977 CA GLU A 65 -1.810 1.162 7.078 1.00 0.44 C ATOM 978 C GLU A 65 -0.790 0.899 5.990 1.00 0.40 C ATOM 979 O GLU A 65 -0.789 1.603 4.987 1.00 0.44 O ATOM 980 CB GLU A 65 -1.155 1.939 8.212 1.00 0.46 C ATOM 981 CG GLU A 65 -2.138 2.086 9.366 1.00 0.53 C ATOM 982 CD GLU A 65 -1.806 3.332 10.173 1.00 0.78 C ATOM 983 OE1 GLU A 65 -0.787 3.279 10.897 1.00 2.08 O ATOM 984 OE2 GLU A 65 -2.533 4.335 10.001 1.00 1.85 O ATOM 0 H GLU A 65 -2.109 -0.350 8.491 1.00 0.44 H new ATOM 0 HA GLU A 65 -2.626 1.765 6.679 1.00 0.44 H new ATOM 0 HB2 GLU A 65 -0.257 1.421 8.550 1.00 0.46 H new ATOM 0 HB3 GLU A 65 -0.843 2.922 7.860 1.00 0.46 H new ATOM 0 HG2 GLU A 65 -3.156 2.151 8.982 1.00 0.53 H new ATOM 0 HG3 GLU A 65 -2.095 1.205 10.006 1.00 0.53 H new ATOM 991 N PHE A 66 0.048 -0.121 6.169 1.00 0.37 N ATOM 992 CA PHE A 66 0.997 -0.560 5.160 1.00 0.34 C ATOM 993 C PHE A 66 0.309 -0.736 3.808 1.00 0.30 C ATOM 994 O PHE A 66 0.747 -0.178 2.803 1.00 0.31 O ATOM 995 CB PHE A 66 1.653 -1.852 5.650 1.00 0.34 C ATOM 996 CG PHE A 66 2.428 -2.586 4.584 1.00 0.29 C ATOM 997 CD1 PHE A 66 3.690 -2.120 4.189 1.00 0.30 C ATOM 998 CD2 PHE A 66 1.893 -3.743 3.993 1.00 0.30 C ATOM 999 CE1 PHE A 66 4.402 -2.778 3.182 1.00 0.30 C ATOM 1000 CE2 PHE A 66 2.631 -4.438 3.022 1.00 0.28 C ATOM 1001 CZ PHE A 66 3.893 -3.958 2.628 1.00 0.27 C ATOM 0 H PHE A 66 0.084 -0.668 7.029 1.00 0.37 H new ATOM 0 HA PHE A 66 1.770 0.194 5.012 1.00 0.34 H new ATOM 0 HB2 PHE A 66 2.324 -1.617 6.476 1.00 0.34 H new ATOM 0 HB3 PHE A 66 0.881 -2.513 6.044 1.00 0.34 H new ATOM 0 HD1 PHE A 66 4.114 -1.248 4.665 1.00 0.30 H new ATOM 0 HD2 PHE A 66 0.915 -4.097 4.285 1.00 0.30 H new ATOM 0 HE1 PHE A 66 5.342 -2.377 2.833 1.00 0.30 H new ATOM 0 HE2 PHE A 66 2.231 -5.338 2.579 1.00 0.28 H new ATOM 0 HZ PHE A 66 4.471 -4.502 1.896 1.00 0.27 H new ATOM 1011 N PHE A 67 -0.779 -1.502 3.783 1.00 0.31 N ATOM 1012 CA PHE A 67 -1.559 -1.712 2.578 1.00 0.31 C ATOM 1013 C PHE A 67 -2.099 -0.382 2.039 1.00 0.30 C ATOM 1014 O PHE A 67 -2.069 -0.137 0.834 1.00 0.32 O ATOM 1015 CB PHE A 67 -2.689 -2.695 2.897 1.00 0.34 C ATOM 1016 CG PHE A 67 -3.602 -2.946 1.720 1.00 0.33 C ATOM 1017 CD1 PHE A 67 -3.287 -3.949 0.785 1.00 0.37 C ATOM 1018 CD2 PHE A 67 -4.752 -2.154 1.552 1.00 0.34 C ATOM 1019 CE1 PHE A 67 -4.130 -4.168 -0.318 1.00 0.39 C ATOM 1020 CE2 PHE A 67 -5.584 -2.363 0.437 1.00 0.37 C ATOM 1021 CZ PHE A 67 -5.275 -3.373 -0.494 1.00 0.39 C ATOM 0 H PHE A 67 -1.140 -1.993 4.601 1.00 0.31 H new ATOM 0 HA PHE A 67 -0.929 -2.134 1.795 1.00 0.31 H new ATOM 0 HB2 PHE A 67 -2.258 -3.641 3.224 1.00 0.34 H new ATOM 0 HB3 PHE A 67 -3.276 -2.307 3.729 1.00 0.34 H new ATOM 0 HD1 PHE A 67 -2.399 -4.550 0.915 1.00 0.37 H new ATOM 0 HD2 PHE A 67 -4.995 -1.389 2.275 1.00 0.34 H new ATOM 0 HE1 PHE A 67 -3.898 -4.947 -1.030 1.00 0.39 H new ATOM 0 HE2 PHE A 67 -6.460 -1.748 0.295 1.00 0.37 H new ATOM 0 HZ PHE A 67 -5.919 -3.537 -1.345 1.00 0.39 H new ATOM 1031 N ALA A 68 -2.614 0.484 2.911 1.00 0.28 N ATOM 1032 CA ALA A 68 -3.221 1.738 2.496 1.00 0.27 C ATOM 1033 C ALA A 68 -2.207 2.657 1.790 1.00 0.28 C ATOM 1034 O ALA A 68 -2.498 3.213 0.729 1.00 0.29 O ATOM 1035 CB ALA A 68 -3.858 2.373 3.731 1.00 0.26 C ATOM 0 H ALA A 68 -2.620 0.333 3.920 1.00 0.28 H new ATOM 0 HA ALA A 68 -3.995 1.562 1.749 1.00 0.27 H new ATOM 0 HB1 ALA A 68 -4.324 3.319 3.454 1.00 0.26 H new ATOM 0 HB2 ALA A 68 -4.614 1.701 4.137 1.00 0.26 H new ATOM 0 HB3 ALA A 68 -3.091 2.553 4.484 1.00 0.26 H new ATOM 1041 N GLU A 69 -1.004 2.801 2.353 1.00 0.35 N ATOM 1042 CA GLU A 69 0.097 3.523 1.726 1.00 0.39 C ATOM 1043 C GLU A 69 0.446 2.870 0.397 1.00 0.41 C ATOM 1044 O GLU A 69 0.678 3.562 -0.591 1.00 0.44 O ATOM 1045 CB GLU A 69 1.365 3.512 2.599 1.00 0.67 C ATOM 1046 CG GLU A 69 1.285 4.303 3.907 1.00 1.23 C ATOM 1047 CD GLU A 69 1.182 5.819 3.722 1.00 3.02 C ATOM 1048 OE1 GLU A 69 0.762 6.307 2.651 1.00 4.00 O ATOM 1049 OE2 GLU A 69 1.269 6.541 4.735 1.00 4.13 O ATOM 0 H GLU A 69 -0.769 2.414 3.267 1.00 0.35 H new ATOM 0 HA GLU A 69 -0.233 4.553 1.590 1.00 0.39 H new ATOM 0 HB2 GLU A 69 1.609 2.477 2.838 1.00 0.67 H new ATOM 0 HB3 GLU A 69 2.192 3.906 2.009 1.00 0.67 H new ATOM 0 HG2 GLU A 69 0.420 3.958 4.474 1.00 1.23 H new ATOM 0 HG3 GLU A 69 2.168 4.081 4.507 1.00 1.23 H new ATOM 1056 N ALA A 70 0.503 1.539 0.356 1.00 0.42 N ATOM 1057 CA ALA A 70 0.835 0.838 -0.870 1.00 0.46 C ATOM 1058 C ALA A 70 -0.127 1.255 -1.981 1.00 0.46 C ATOM 1059 O ALA A 70 0.315 1.531 -3.091 1.00 0.52 O ATOM 1060 CB ALA A 70 0.836 -0.674 -0.643 1.00 0.50 C ATOM 0 H ALA A 70 0.324 0.933 1.157 1.00 0.42 H new ATOM 0 HA ALA A 70 1.843 1.111 -1.183 1.00 0.46 H new ATOM 0 HB1 ALA A 70 1.087 -1.182 -1.574 1.00 0.50 H new ATOM 0 HB2 ALA A 70 1.574 -0.927 0.119 1.00 0.50 H new ATOM 0 HB3 ALA A 70 -0.152 -0.993 -0.311 1.00 0.50 H new ATOM 1066 N PHE A 71 -1.427 1.348 -1.689 1.00 0.44 N ATOM 1067 CA PHE A 71 -2.431 1.770 -2.657 1.00 0.54 C ATOM 1068 C PHE A 71 -2.168 3.193 -3.157 1.00 0.57 C ATOM 1069 O PHE A 71 -2.168 3.433 -4.363 1.00 0.63 O ATOM 1070 CB PHE A 71 -3.829 1.663 -2.042 1.00 0.58 C ATOM 1071 CG PHE A 71 -4.915 1.460 -3.078 1.00 0.88 C ATOM 1072 CD1 PHE A 71 -5.497 2.561 -3.734 1.00 1.33 C ATOM 1073 CD2 PHE A 71 -5.336 0.156 -3.396 1.00 2.23 C ATOM 1074 CE1 PHE A 71 -6.475 2.357 -4.723 1.00 1.67 C ATOM 1075 CE2 PHE A 71 -6.322 -0.047 -4.375 1.00 2.61 C ATOM 1076 CZ PHE A 71 -6.885 1.052 -5.046 1.00 1.90 C ATOM 0 H PHE A 71 -1.810 1.131 -0.769 1.00 0.44 H new ATOM 0 HA PHE A 71 -2.370 1.106 -3.519 1.00 0.54 H new ATOM 0 HB2 PHE A 71 -3.847 0.832 -1.336 1.00 0.58 H new ATOM 0 HB3 PHE A 71 -4.041 2.569 -1.474 1.00 0.58 H new ATOM 0 HD1 PHE A 71 -5.192 3.565 -3.477 1.00 1.33 H new ATOM 0 HD2 PHE A 71 -4.900 -0.691 -2.886 1.00 2.23 H new ATOM 0 HE1 PHE A 71 -6.911 3.203 -5.234 1.00 1.67 H new ATOM 0 HE2 PHE A 71 -6.648 -1.049 -4.613 1.00 2.61 H new ATOM 0 HZ PHE A 71 -7.632 0.894 -5.809 1.00 1.90 H new ATOM 1086 N ARG A 72 -1.963 4.150 -2.244 1.00 0.56 N ATOM 1087 CA ARG A 72 -1.601 5.535 -2.567 1.00 0.57 C ATOM 1088 C ARG A 72 -0.473 5.548 -3.603 1.00 0.57 C ATOM 1089 O ARG A 72 -0.611 6.127 -4.682 1.00 0.61 O ATOM 1090 CB ARG A 72 -1.212 6.248 -1.261 1.00 0.58 C ATOM 1091 CG ARG A 72 -0.356 7.513 -1.415 1.00 0.60 C ATOM 1092 CD ARG A 72 0.240 7.873 -0.058 1.00 0.97 C ATOM 1093 NE ARG A 72 1.503 8.609 -0.199 1.00 0.92 N ATOM 1094 CZ ARG A 72 2.159 9.179 0.816 1.00 1.13 C ATOM 1095 NH1 ARG A 72 1.792 8.948 2.071 1.00 2.22 N ATOM 1096 NH2 ARG A 72 3.158 10.022 0.568 1.00 1.43 N ATOM 0 H ARG A 72 -2.046 3.980 -1.242 1.00 0.56 H new ATOM 0 HA ARG A 72 -2.441 6.069 -3.011 1.00 0.57 H new ATOM 0 HB2 ARG A 72 -2.126 6.514 -0.729 1.00 0.58 H new ATOM 0 HB3 ARG A 72 -0.671 5.541 -0.632 1.00 0.58 H new ATOM 0 HG2 ARG A 72 0.438 7.345 -2.143 1.00 0.60 H new ATOM 0 HG3 ARG A 72 -0.964 8.336 -1.790 1.00 0.60 H new ATOM 0 HD2 ARG A 72 -0.473 8.477 0.504 1.00 0.97 H new ATOM 0 HD3 ARG A 72 0.411 6.963 0.518 1.00 0.97 H new ATOM 0 HE ARG A 72 1.906 8.690 -1.133 1.00 0.92 H new ATOM 0 HH11 ARG A 72 1.004 8.331 2.266 1.00 2.22 H new ATOM 0 HH12 ARG A 72 2.299 9.387 2.840 1.00 2.22 H new ATOM 0 HH21 ARG A 72 3.421 10.232 -0.395 1.00 1.43 H new ATOM 0 HH22 ARG A 72 3.661 10.459 1.341 1.00 1.43 H new ATOM 1110 N LEU A 73 0.653 4.939 -3.246 1.00 0.50 N ATOM 1111 CA LEU A 73 1.869 4.920 -4.037 1.00 0.48 C ATOM 1112 C LEU A 73 1.654 4.162 -5.337 1.00 0.51 C ATOM 1113 O LEU A 73 2.329 4.442 -6.316 1.00 0.58 O ATOM 1114 CB LEU A 73 2.987 4.268 -3.238 1.00 0.45 C ATOM 1115 CG LEU A 73 3.577 5.077 -2.061 1.00 0.42 C ATOM 1116 CD1 LEU A 73 4.887 5.808 -2.408 1.00 0.57 C ATOM 1117 CD2 LEU A 73 2.686 6.147 -1.451 1.00 0.49 C ATOM 0 H LEU A 73 0.743 4.429 -2.367 1.00 0.50 H new ATOM 0 HA LEU A 73 2.144 5.947 -4.279 1.00 0.48 H new ATOM 0 HB2 LEU A 73 2.614 3.322 -2.845 1.00 0.45 H new ATOM 0 HB3 LEU A 73 3.799 4.030 -3.925 1.00 0.45 H new ATOM 0 HG LEU A 73 3.721 4.272 -1.341 1.00 0.42 H new ATOM 0 HD11 LEU A 73 5.241 6.354 -1.534 1.00 0.57 H new ATOM 0 HD12 LEU A 73 5.640 5.081 -2.711 1.00 0.57 H new ATOM 0 HD13 LEU A 73 4.708 6.507 -3.225 1.00 0.57 H new ATOM 0 HD21 LEU A 73 3.216 6.641 -0.636 1.00 0.49 H new ATOM 0 HD22 LEU A 73 2.426 6.882 -2.213 1.00 0.49 H new ATOM 0 HD23 LEU A 73 1.776 5.687 -1.066 1.00 0.49 H new ATOM 1129 N MET A 74 0.732 3.203 -5.361 1.00 0.52 N ATOM 1130 CA MET A 74 0.482 2.393 -6.548 1.00 0.55 C ATOM 1131 C MET A 74 0.089 3.259 -7.747 1.00 0.49 C ATOM 1132 O MET A 74 0.454 2.974 -8.891 1.00 0.52 O ATOM 1133 CB MET A 74 -0.600 1.336 -6.293 1.00 0.69 C ATOM 1134 CG MET A 74 -0.386 0.167 -7.257 1.00 1.02 C ATOM 1135 SD MET A 74 -1.839 -0.386 -8.187 1.00 1.78 S ATOM 1136 CE MET A 74 -1.826 0.838 -9.520 1.00 2.59 C ATOM 0 H MET A 74 0.141 2.967 -4.564 1.00 0.52 H new ATOM 0 HA MET A 74 1.417 1.882 -6.780 1.00 0.55 H new ATOM 0 HB2 MET A 74 -0.551 0.988 -5.261 1.00 0.69 H new ATOM 0 HB3 MET A 74 -1.590 1.768 -6.437 1.00 0.69 H new ATOM 0 HG2 MET A 74 0.389 0.449 -7.970 1.00 1.02 H new ATOM 0 HG3 MET A 74 -0.002 -0.680 -6.688 1.00 1.02 H new ATOM 0 HE1 MET A 74 -2.617 0.607 -10.234 1.00 2.59 H new ATOM 0 HE2 MET A 74 -1.992 1.831 -9.103 1.00 2.59 H new ATOM 0 HE3 MET A 74 -0.861 0.814 -10.027 1.00 2.59 H new ATOM 1146 N HIS A 75 -0.726 4.288 -7.506 1.00 0.52 N ATOM 1147 CA HIS A 75 -1.133 5.198 -8.569 1.00 0.58 C ATOM 1148 C HIS A 75 -0.246 6.436 -8.651 1.00 0.56 C ATOM 1149 O HIS A 75 0.024 6.830 -9.777 1.00 1.12 O ATOM 1150 CB HIS A 75 -2.627 5.530 -8.509 1.00 0.79 C ATOM 1151 CG HIS A 75 -3.116 5.910 -7.142 1.00 1.02 C ATOM 1152 ND1 HIS A 75 -3.673 5.050 -6.238 1.00 1.19 N flip ATOM 1153 CD2 HIS A 75 -2.992 7.152 -6.554 1.00 1.74 C flip ATOM 1154 CE1 HIS A 75 -3.887 5.778 -5.087 1.00 1.89 C flip ATOM 1155 NE2 HIS A 75 -3.447 7.036 -5.294 1.00 2.15 N flip ATOM 0 H HIS A 75 -1.113 4.508 -6.588 1.00 0.52 H new ATOM 0 HA HIS A 75 -0.982 4.667 -9.509 1.00 0.58 H new ATOM 0 HB2 HIS A 75 -2.834 6.349 -9.198 1.00 0.79 H new ATOM 0 HB3 HIS A 75 -3.194 4.668 -8.859 1.00 0.79 H new ATOM 0 HD1 HIS A 75 -3.888 4.064 -6.386 1.00 1.19 H new ATOM 0 HD2 HIS A 75 -2.604 8.047 -7.017 1.00 1.74 H new ATOM 0 HE1 HIS A 75 -4.331 5.405 -4.176 1.00 1.89 H new ATOM 1164 N SER A 76 0.113 7.050 -7.508 1.00 0.54 N ATOM 1165 CA SER A 76 0.804 8.338 -7.335 1.00 0.56 C ATOM 1166 C SER A 76 1.073 9.094 -8.633 1.00 0.59 C ATOM 1167 O SER A 76 1.917 8.696 -9.431 1.00 0.62 O ATOM 1168 CB SER A 76 2.076 8.171 -6.493 1.00 0.61 C ATOM 1169 OG SER A 76 3.119 7.557 -7.197 1.00 2.22 O ATOM 0 H SER A 76 -0.091 6.620 -6.606 1.00 0.54 H new ATOM 0 HA SER A 76 0.107 8.974 -6.789 1.00 0.56 H new ATOM 0 HB2 SER A 76 2.406 9.150 -6.145 1.00 0.61 H new ATOM 0 HB3 SER A 76 1.844 7.579 -5.607 1.00 0.61 H new ATOM 0 HG SER A 76 3.481 8.183 -7.858 1.00 2.22 H new ATOM 1175 N THR A 77 0.392 10.233 -8.783 1.00 0.74 N ATOM 1176 CA THR A 77 0.495 11.141 -9.915 1.00 0.88 C ATOM 1177 C THR A 77 1.937 11.313 -10.368 1.00 0.88 C ATOM 1178 O THR A 77 2.220 11.259 -11.564 1.00 0.98 O ATOM 1179 CB THR A 77 -0.108 12.487 -9.506 1.00 1.06 C ATOM 1180 OG1 THR A 77 0.246 12.763 -8.163 1.00 1.07 O ATOM 1181 CG2 THR A 77 -1.633 12.449 -9.597 1.00 1.19 C ATOM 0 H THR A 77 -0.275 10.557 -8.083 1.00 0.74 H new ATOM 0 HA THR A 77 -0.052 10.724 -10.761 1.00 0.88 H new ATOM 0 HB THR A 77 0.275 13.255 -10.179 1.00 1.06 H new ATOM 0 HG1 THR A 77 -0.136 13.625 -7.895 1.00 1.07 H new ATOM 0 HG21 THR A 77 -2.039 13.416 -9.302 1.00 1.19 H new ATOM 0 HG22 THR A 77 -1.931 12.228 -10.622 1.00 1.19 H new ATOM 0 HG23 THR A 77 -2.018 11.676 -8.932 1.00 1.19 H new ATOM 1189 N ASP A 78 2.863 11.492 -9.423 1.00 0.80 N ATOM 1190 CA ASP A 78 4.252 11.363 -9.826 1.00 0.76 C ATOM 1191 C ASP A 78 4.580 9.884 -9.976 1.00 0.72 C ATOM 1192 O ASP A 78 4.768 9.162 -8.995 1.00 0.69 O ATOM 1193 CB ASP A 78 5.253 12.051 -8.900 1.00 0.77 C ATOM 1194 CG ASP A 78 6.635 12.042 -9.573 1.00 1.09 C ATOM 1195 OD1 ASP A 78 6.729 11.511 -10.710 1.00 2.11 O ATOM 1196 OD2 ASP A 78 7.591 12.551 -8.958 1.00 2.00 O ATOM 0 H ASP A 78 2.691 11.711 -8.442 1.00 0.80 H new ATOM 0 HA ASP A 78 4.356 11.886 -10.777 1.00 0.76 H new ATOM 0 HB2 ASP A 78 4.938 13.075 -8.697 1.00 0.77 H new ATOM 0 HB3 ASP A 78 5.297 11.535 -7.941 1.00 0.77 H new ATOM 1201 N HIS A 79 4.701 9.453 -11.231 1.00 0.78 N ATOM 1202 CA HIS A 79 5.182 8.133 -11.605 1.00 0.75 C ATOM 1203 C HIS A 79 6.391 7.688 -10.780 1.00 0.71 C ATOM 1204 O HIS A 79 6.533 6.504 -10.488 1.00 0.68 O ATOM 1205 CB HIS A 79 5.503 8.109 -13.105 1.00 0.82 C ATOM 1206 CG HIS A 79 6.749 8.878 -13.488 1.00 1.85 C ATOM 1207 ND1 HIS A 79 7.093 10.157 -13.080 1.00 3.29 N ATOM 1208 CD2 HIS A 79 7.776 8.388 -14.249 1.00 2.90 C ATOM 1209 CE1 HIS A 79 8.312 10.431 -13.580 1.00 4.38 C ATOM 1210 NE2 HIS A 79 8.743 9.375 -14.302 1.00 4.20 N ATOM 0 H HIS A 79 4.459 10.032 -12.035 1.00 0.78 H new ATOM 0 HA HIS A 79 4.388 7.418 -11.390 1.00 0.75 H new ATOM 0 HB2 HIS A 79 5.617 7.073 -13.424 1.00 0.82 H new ATOM 0 HB3 HIS A 79 4.654 8.519 -13.653 1.00 0.82 H new ATOM 0 HD1 HIS A 79 6.525 10.779 -12.505 1.00 3.29 H new ATOM 0 HD2 HIS A 79 7.822 7.416 -14.718 1.00 2.90 H new ATOM 0 HE1 HIS A 79 8.859 11.350 -13.428 1.00 4.38 H new ATOM 1219 N ALA A 80 7.278 8.616 -10.422 1.00 0.75 N ATOM 1220 CA ALA A 80 8.474 8.317 -9.660 1.00 0.77 C ATOM 1221 C ALA A 80 8.112 7.632 -8.352 1.00 0.64 C ATOM 1222 O ALA A 80 8.709 6.614 -8.017 1.00 0.58 O ATOM 1223 CB ALA A 80 9.236 9.604 -9.370 1.00 0.97 C ATOM 0 H ALA A 80 7.179 9.603 -10.659 1.00 0.75 H new ATOM 0 HA ALA A 80 9.103 7.647 -10.246 1.00 0.77 H new ATOM 0 HB1 ALA A 80 10.134 9.374 -8.797 1.00 0.97 H new ATOM 0 HB2 ALA A 80 9.517 10.080 -10.309 1.00 0.97 H new ATOM 0 HB3 ALA A 80 8.603 10.280 -8.796 1.00 0.97 H new ATOM 1229 N GLU A 81 7.139 8.175 -7.613 1.00 0.66 N ATOM 1230 CA GLU A 81 6.720 7.613 -6.336 1.00 0.56 C ATOM 1231 C GLU A 81 6.346 6.151 -6.473 1.00 0.45 C ATOM 1232 O GLU A 81 6.634 5.342 -5.590 1.00 0.44 O ATOM 1233 CB GLU A 81 5.596 8.438 -5.702 1.00 0.64 C ATOM 1234 CG GLU A 81 6.080 9.216 -4.473 1.00 0.74 C ATOM 1235 CD GLU A 81 7.216 10.194 -4.780 1.00 2.08 C ATOM 1236 OE1 GLU A 81 8.374 9.719 -4.876 1.00 3.75 O ATOM 1237 OE2 GLU A 81 6.930 11.404 -4.881 1.00 2.88 O ATOM 0 H GLU A 81 6.625 9.013 -7.886 1.00 0.66 H new ATOM 0 HA GLU A 81 7.571 7.663 -5.657 1.00 0.56 H new ATOM 0 HB2 GLU A 81 5.198 9.135 -6.439 1.00 0.64 H new ATOM 0 HB3 GLU A 81 4.779 7.777 -5.414 1.00 0.64 H new ATOM 0 HG2 GLU A 81 5.241 9.767 -4.048 1.00 0.74 H new ATOM 0 HG3 GLU A 81 6.415 8.509 -3.714 1.00 0.74 H new ATOM 1244 N ARG A 82 5.774 5.789 -7.615 1.00 0.38 N ATOM 1245 CA ARG A 82 5.431 4.400 -7.833 1.00 0.29 C ATOM 1246 C ARG A 82 6.703 3.583 -7.837 1.00 0.30 C ATOM 1247 O ARG A 82 6.800 2.599 -7.118 1.00 0.31 O ATOM 1248 CB ARG A 82 4.714 4.204 -9.162 1.00 0.28 C ATOM 1249 CG ARG A 82 3.408 4.975 -9.169 1.00 0.38 C ATOM 1250 CD ARG A 82 2.922 5.255 -10.577 1.00 0.43 C ATOM 1251 NE ARG A 82 1.988 4.208 -11.004 1.00 0.72 N ATOM 1252 CZ ARG A 82 2.285 3.046 -11.594 1.00 2.04 C ATOM 1253 NH1 ARG A 82 3.520 2.797 -12.032 1.00 3.43 N ATOM 1254 NH2 ARG A 82 1.337 2.117 -11.713 1.00 2.27 N ATOM 0 H ARG A 82 5.545 6.422 -8.382 1.00 0.38 H new ATOM 0 HA ARG A 82 4.762 4.080 -7.035 1.00 0.29 H new ATOM 0 HB2 ARG A 82 5.350 4.543 -9.980 1.00 0.28 H new ATOM 0 HB3 ARG A 82 4.520 3.144 -9.327 1.00 0.28 H new ATOM 0 HG2 ARG A 82 2.649 4.408 -8.630 1.00 0.38 H new ATOM 0 HG3 ARG A 82 3.540 5.917 -8.637 1.00 0.38 H new ATOM 0 HD2 ARG A 82 2.432 6.228 -10.614 1.00 0.43 H new ATOM 0 HD3 ARG A 82 3.770 5.298 -11.261 1.00 0.43 H new ATOM 0 HE ARG A 82 0.999 4.387 -10.831 1.00 0.72 H new ATOM 0 HH11 ARG A 82 4.252 3.498 -11.919 1.00 3.43 H new ATOM 0 HH12 ARG A 82 3.732 1.906 -12.480 1.00 3.43 H new ATOM 0 HH21 ARG A 82 0.399 2.297 -11.356 1.00 2.27 H new ATOM 0 HH22 ARG A 82 1.550 1.226 -12.161 1.00 2.27 H new ATOM 1268 N LEU A 83 7.685 3.986 -8.646 1.00 0.38 N ATOM 1269 CA LEU A 83 8.969 3.309 -8.704 1.00 0.47 C ATOM 1270 C LEU A 83 9.699 3.342 -7.370 1.00 0.51 C ATOM 1271 O LEU A 83 10.495 2.440 -7.124 1.00 0.56 O ATOM 1272 CB LEU A 83 9.865 3.856 -9.820 1.00 0.61 C ATOM 1273 CG LEU A 83 9.472 3.396 -11.232 1.00 0.67 C ATOM 1274 CD1 LEU A 83 9.107 1.912 -11.306 1.00 0.65 C ATOM 1275 CD2 LEU A 83 8.325 4.219 -11.822 1.00 0.66 C ATOM 0 H LEU A 83 7.607 4.787 -9.273 1.00 0.38 H new ATOM 0 HA LEU A 83 8.746 2.268 -8.936 1.00 0.47 H new ATOM 0 HB2 LEU A 83 9.842 4.945 -9.786 1.00 0.61 H new ATOM 0 HB3 LEU A 83 10.894 3.552 -9.625 1.00 0.61 H new ATOM 0 HG LEU A 83 10.371 3.559 -11.827 1.00 0.67 H new ATOM 0 HD11 LEU A 83 8.840 1.654 -12.331 1.00 0.65 H new ATOM 0 HD12 LEU A 83 9.960 1.311 -10.991 1.00 0.65 H new ATOM 0 HD13 LEU A 83 8.261 1.712 -10.649 1.00 0.65 H new ATOM 0 HD21 LEU A 83 8.089 3.851 -12.820 1.00 0.66 H new ATOM 0 HD22 LEU A 83 7.446 4.127 -11.184 1.00 0.66 H new ATOM 0 HD23 LEU A 83 8.622 5.266 -11.882 1.00 0.66 H new ATOM 1287 N LYS A 84 9.457 4.320 -6.491 1.00 0.52 N ATOM 1288 CA LYS A 84 10.067 4.248 -5.168 1.00 0.58 C ATOM 1289 C LYS A 84 9.543 3.008 -4.462 1.00 0.50 C ATOM 1290 O LYS A 84 10.332 2.256 -3.898 1.00 0.58 O ATOM 1291 CB LYS A 84 9.833 5.512 -4.329 1.00 0.65 C ATOM 1292 CG LYS A 84 10.887 6.604 -4.565 1.00 0.83 C ATOM 1293 CD LYS A 84 10.695 7.376 -5.873 1.00 0.86 C ATOM 1294 CE LYS A 84 11.577 8.628 -5.942 1.00 0.98 C ATOM 1295 NZ LYS A 84 11.069 9.714 -5.073 1.00 1.41 N ATOM 0 H LYS A 84 8.869 5.136 -6.663 1.00 0.52 H new ATOM 0 HA LYS A 84 11.148 4.181 -5.291 1.00 0.58 H new ATOM 0 HB2 LYS A 84 8.846 5.914 -4.559 1.00 0.65 H new ATOM 0 HB3 LYS A 84 9.830 5.243 -3.273 1.00 0.65 H new ATOM 0 HG2 LYS A 84 10.861 7.307 -3.732 1.00 0.83 H new ATOM 0 HG3 LYS A 84 11.876 6.147 -4.566 1.00 0.83 H new ATOM 0 HD2 LYS A 84 10.927 6.724 -6.715 1.00 0.86 H new ATOM 0 HD3 LYS A 84 9.649 7.665 -5.972 1.00 0.86 H new ATOM 0 HE2 LYS A 84 12.594 8.372 -5.645 1.00 0.98 H new ATOM 0 HE3 LYS A 84 11.625 8.981 -6.972 1.00 0.98 H new ATOM 0 HZ1 LYS A 84 11.077 10.612 -5.598 1.00 1.41 H new ATOM 0 HZ2 LYS A 84 10.096 9.495 -4.777 1.00 1.41 H new ATOM 0 HZ3 LYS A 84 11.676 9.799 -4.233 1.00 1.41 H new ATOM 1309 N VAL A 85 8.233 2.775 -4.510 1.00 0.39 N ATOM 1310 CA VAL A 85 7.676 1.554 -3.958 1.00 0.34 C ATOM 1311 C VAL A 85 8.222 0.356 -4.708 1.00 0.37 C ATOM 1312 O VAL A 85 8.924 -0.433 -4.104 1.00 0.56 O ATOM 1313 CB VAL A 85 6.146 1.621 -3.930 1.00 0.28 C ATOM 1314 CG1 VAL A 85 5.477 0.353 -3.382 1.00 0.37 C ATOM 1315 CG2 VAL A 85 5.818 2.783 -3.008 1.00 0.39 C ATOM 0 H VAL A 85 7.549 3.410 -4.921 1.00 0.39 H new ATOM 0 HA VAL A 85 7.985 1.439 -2.919 1.00 0.34 H new ATOM 0 HB VAL A 85 5.772 1.734 -4.948 1.00 0.28 H new ATOM 0 HG11 VAL A 85 4.394 0.478 -3.394 1.00 0.37 H new ATOM 0 HG12 VAL A 85 5.751 -0.500 -4.003 1.00 0.37 H new ATOM 0 HG13 VAL A 85 5.810 0.179 -2.359 1.00 0.37 H new ATOM 0 HG21 VAL A 85 4.736 2.896 -2.936 1.00 0.39 H new ATOM 0 HG22 VAL A 85 6.229 2.589 -2.017 1.00 0.39 H new ATOM 0 HG23 VAL A 85 6.253 3.699 -3.408 1.00 0.39 H new ATOM 1325 N GLN A 86 7.942 0.208 -6.001 1.00 0.35 N ATOM 1326 CA GLN A 86 8.275 -0.990 -6.761 1.00 0.37 C ATOM 1327 C GLN A 86 9.721 -1.422 -6.521 1.00 0.38 C ATOM 1328 O GLN A 86 9.982 -2.579 -6.205 1.00 0.44 O ATOM 1329 CB GLN A 86 8.026 -0.763 -8.263 1.00 0.46 C ATOM 1330 CG GLN A 86 7.091 -1.841 -8.823 1.00 0.66 C ATOM 1331 CD GLN A 86 7.168 -1.982 -10.342 1.00 1.14 C ATOM 1332 OE1 GLN A 86 8.127 -1.567 -10.979 1.00 1.75 O ATOM 1333 NE2 GLN A 86 6.161 -2.591 -10.955 1.00 1.85 N ATOM 0 H GLN A 86 7.473 0.925 -6.554 1.00 0.35 H new ATOM 0 HA GLN A 86 7.625 -1.793 -6.414 1.00 0.37 H new ATOM 0 HB2 GLN A 86 7.588 0.223 -8.420 1.00 0.46 H new ATOM 0 HB3 GLN A 86 8.974 -0.780 -8.801 1.00 0.46 H new ATOM 0 HG2 GLN A 86 7.337 -2.799 -8.364 1.00 0.66 H new ATOM 0 HG3 GLN A 86 6.065 -1.605 -8.539 1.00 0.66 H new ATOM 0 HE21 GLN A 86 5.367 -2.933 -10.414 1.00 1.85 H new ATOM 0 HE22 GLN A 86 6.181 -2.717 -11.967 1.00 1.85 H new ATOM 1342 N LYS A 87 10.671 -0.498 -6.666 1.00 0.39 N ATOM 1343 CA LYS A 87 12.080 -0.827 -6.517 1.00 0.41 C ATOM 1344 C LYS A 87 12.393 -1.229 -5.072 1.00 0.43 C ATOM 1345 O LYS A 87 13.175 -2.148 -4.850 1.00 0.53 O ATOM 1346 CB LYS A 87 12.949 0.329 -7.036 1.00 0.50 C ATOM 1347 CG LYS A 87 13.204 1.381 -5.957 1.00 1.59 C ATOM 1348 CD LYS A 87 13.796 2.673 -6.515 1.00 1.74 C ATOM 1349 CE LYS A 87 14.173 3.589 -5.347 1.00 3.65 C ATOM 1350 NZ LYS A 87 15.287 3.035 -4.546 1.00 3.60 N ATOM 0 H LYS A 87 10.486 0.481 -6.886 1.00 0.39 H new ATOM 0 HA LYS A 87 12.322 -1.697 -7.128 1.00 0.41 H new ATOM 0 HB2 LYS A 87 13.901 -0.064 -7.391 1.00 0.50 H new ATOM 0 HB3 LYS A 87 12.459 0.797 -7.890 1.00 0.50 H new ATOM 0 HG2 LYS A 87 12.267 1.607 -5.448 1.00 1.59 H new ATOM 0 HG3 LYS A 87 13.882 0.970 -5.209 1.00 1.59 H new ATOM 0 HD2 LYS A 87 14.675 2.454 -7.122 1.00 1.74 H new ATOM 0 HD3 LYS A 87 13.075 3.168 -7.165 1.00 1.74 H new ATOM 0 HE2 LYS A 87 14.455 4.569 -5.731 1.00 3.65 H new ATOM 0 HE3 LYS A 87 13.304 3.736 -4.706 1.00 3.65 H new ATOM 0 HZ1 LYS A 87 15.828 3.814 -4.118 1.00 3.60 H new ATOM 0 HZ2 LYS A 87 14.905 2.425 -3.795 1.00 3.60 H new ATOM 0 HZ3 LYS A 87 15.912 2.476 -5.161 1.00 3.60 H new ATOM 1364 N ASN A 88 11.809 -0.542 -4.085 1.00 0.39 N ATOM 1365 CA ASN A 88 12.045 -0.843 -2.677 1.00 0.39 C ATOM 1366 C ASN A 88 11.170 -2.011 -2.204 1.00 0.47 C ATOM 1367 O ASN A 88 11.301 -2.448 -1.064 1.00 0.80 O ATOM 1368 CB ASN A 88 11.742 0.384 -1.801 1.00 0.41 C ATOM 1369 CG ASN A 88 12.653 1.590 -2.028 1.00 0.47 C ATOM 1370 OD1 ASN A 88 13.588 1.570 -2.827 1.00 0.82 O ATOM 1371 ND2 ASN A 88 12.402 2.679 -1.316 1.00 0.95 N ATOM 0 H ASN A 88 11.164 0.233 -4.242 1.00 0.39 H new ATOM 0 HA ASN A 88 13.095 -1.118 -2.579 1.00 0.39 H new ATOM 0 HB2 ASN A 88 10.711 0.690 -1.978 1.00 0.41 H new ATOM 0 HB3 ASN A 88 11.812 0.089 -0.754 1.00 0.41 H new ATOM 0 HD21 ASN A 88 12.986 3.508 -1.429 1.00 0.95 H new ATOM 0 HD22 ASN A 88 11.625 2.688 -0.655 1.00 0.95 H new ATOM 1378 N ALA A 89 10.240 -2.480 -3.038 1.00 0.30 N ATOM 1379 CA ALA A 89 9.205 -3.432 -2.693 1.00 0.31 C ATOM 1380 C ALA A 89 8.706 -4.105 -3.970 1.00 0.33 C ATOM 1381 O ALA A 89 7.588 -3.830 -4.422 1.00 0.35 O ATOM 1382 CB ALA A 89 8.053 -2.697 -1.992 1.00 0.31 C ATOM 0 H ALA A 89 10.194 -2.188 -4.014 1.00 0.30 H new ATOM 0 HA ALA A 89 9.600 -4.191 -2.018 1.00 0.31 H new ATOM 0 HB1 ALA A 89 7.272 -3.411 -1.731 1.00 0.31 H new ATOM 0 HB2 ALA A 89 8.425 -2.218 -1.086 1.00 0.31 H new ATOM 0 HB3 ALA A 89 7.644 -1.940 -2.661 1.00 0.31 H new ATOM 1388 N PRO A 90 9.499 -5.024 -4.540 1.00 0.42 N ATOM 1389 CA PRO A 90 9.215 -5.677 -5.814 1.00 0.53 C ATOM 1390 C PRO A 90 8.230 -6.843 -5.635 1.00 0.71 C ATOM 1391 O PRO A 90 8.422 -7.930 -6.173 1.00 1.59 O ATOM 1392 CB PRO A 90 10.593 -6.138 -6.303 1.00 0.66 C ATOM 1393 CG PRO A 90 11.317 -6.481 -5.003 1.00 0.62 C ATOM 1394 CD PRO A 90 10.827 -5.380 -4.065 1.00 0.50 C ATOM 0 HA PRO A 90 8.729 -5.019 -6.534 1.00 0.53 H new ATOM 0 HB2 PRO A 90 10.519 -7.001 -6.965 1.00 0.66 H new ATOM 0 HB3 PRO A 90 11.108 -5.354 -6.858 1.00 0.66 H new ATOM 0 HG2 PRO A 90 11.053 -7.474 -4.639 1.00 0.62 H new ATOM 0 HG3 PRO A 90 12.400 -6.463 -5.122 1.00 0.62 H new ATOM 0 HD2 PRO A 90 10.793 -5.730 -3.033 1.00 0.50 H new ATOM 0 HD3 PRO A 90 11.495 -4.519 -4.088 1.00 0.50 H new ATOM 1402 N LYS A 91 7.173 -6.629 -4.852 1.00 0.44 N ATOM 1403 CA LYS A 91 6.174 -7.618 -4.491 1.00 0.42 C ATOM 1404 C LYS A 91 4.925 -6.894 -4.004 1.00 0.38 C ATOM 1405 O LYS A 91 3.874 -7.060 -4.609 1.00 0.51 O ATOM 1406 CB LYS A 91 6.758 -8.629 -3.488 1.00 0.47 C ATOM 1407 CG LYS A 91 7.550 -8.000 -2.326 1.00 1.13 C ATOM 1408 CD LYS A 91 8.638 -8.935 -1.778 1.00 1.23 C ATOM 1409 CE LYS A 91 8.168 -9.727 -0.553 1.00 1.85 C ATOM 1410 NZ LYS A 91 9.194 -9.735 0.509 1.00 2.57 N ATOM 0 H LYS A 91 6.987 -5.717 -4.436 1.00 0.44 H new ATOM 0 HA LYS A 91 5.878 -8.215 -5.354 1.00 0.42 H new ATOM 0 HB2 LYS A 91 5.942 -9.222 -3.074 1.00 0.47 H new ATOM 0 HB3 LYS A 91 7.412 -9.316 -4.025 1.00 0.47 H new ATOM 0 HG2 LYS A 91 8.011 -7.072 -2.666 1.00 1.13 H new ATOM 0 HG3 LYS A 91 6.862 -7.739 -1.522 1.00 1.13 H new ATOM 0 HD2 LYS A 91 8.944 -9.630 -2.560 1.00 1.23 H new ATOM 0 HD3 LYS A 91 9.517 -8.348 -1.512 1.00 1.23 H new ATOM 0 HE2 LYS A 91 7.246 -9.291 -0.167 1.00 1.85 H new ATOM 0 HE3 LYS A 91 7.938 -10.751 -0.846 1.00 1.85 H new ATOM 0 HZ1 LYS A 91 8.730 -9.729 1.440 1.00 2.57 H new ATOM 0 HZ2 LYS A 91 9.780 -10.590 0.419 1.00 2.57 H new ATOM 0 HZ3 LYS A 91 9.796 -8.892 0.417 1.00 2.57 H new ATOM 1424 N THR A 92 5.029 -6.032 -2.988 1.00 0.31 N ATOM 1425 CA THR A 92 3.914 -5.228 -2.484 1.00 0.29 C ATOM 1426 C THR A 92 3.185 -4.519 -3.617 1.00 0.30 C ATOM 1427 O THR A 92 1.962 -4.577 -3.712 1.00 0.34 O ATOM 1428 CB THR A 92 4.440 -4.201 -1.475 1.00 0.24 C ATOM 1429 OG1 THR A 92 5.440 -4.827 -0.713 1.00 0.26 O ATOM 1430 CG2 THR A 92 3.358 -3.670 -0.533 1.00 0.26 C ATOM 0 H THR A 92 5.903 -5.872 -2.486 1.00 0.31 H new ATOM 0 HA THR A 92 3.203 -5.894 -1.995 1.00 0.29 H new ATOM 0 HB THR A 92 4.817 -3.344 -2.033 1.00 0.24 H new ATOM 0 HG1 THR A 92 5.136 -4.918 0.214 1.00 0.26 H new ATOM 0 HG21 THR A 92 3.797 -2.948 0.155 1.00 0.26 H new ATOM 0 HG22 THR A 92 2.574 -3.186 -1.115 1.00 0.26 H new ATOM 0 HG23 THR A 92 2.931 -4.497 0.033 1.00 0.26 H new ATOM 1438 N PHE A 93 3.937 -3.857 -4.499 1.00 0.32 N ATOM 1439 CA PHE A 93 3.322 -3.139 -5.604 1.00 0.39 C ATOM 1440 C PHE A 93 2.522 -4.082 -6.469 1.00 0.44 C ATOM 1441 O PHE A 93 1.361 -3.833 -6.781 1.00 0.44 O ATOM 1442 CB PHE A 93 4.398 -2.466 -6.452 1.00 0.49 C ATOM 1443 CG PHE A 93 3.873 -1.303 -7.262 1.00 0.71 C ATOM 1444 CD1 PHE A 93 3.096 -1.517 -8.417 1.00 1.54 C ATOM 1445 CD2 PHE A 93 4.174 0.006 -6.856 1.00 1.89 C ATOM 1446 CE1 PHE A 93 2.623 -0.422 -9.158 1.00 1.65 C ATOM 1447 CE2 PHE A 93 3.701 1.100 -7.591 1.00 2.07 C ATOM 1448 CZ PHE A 93 2.929 0.886 -8.742 1.00 1.25 C ATOM 0 H PHE A 93 4.955 -3.806 -4.467 1.00 0.32 H new ATOM 0 HA PHE A 93 2.654 -2.382 -5.192 1.00 0.39 H new ATOM 0 HB2 PHE A 93 5.199 -2.116 -5.801 1.00 0.49 H new ATOM 0 HB3 PHE A 93 4.835 -3.203 -7.126 1.00 0.49 H new ATOM 0 HD1 PHE A 93 2.864 -2.523 -8.733 1.00 1.54 H new ATOM 0 HD2 PHE A 93 4.773 0.170 -5.973 1.00 1.89 H new ATOM 0 HE1 PHE A 93 2.027 -0.584 -10.044 1.00 1.65 H new ATOM 0 HE2 PHE A 93 3.930 2.106 -7.272 1.00 2.07 H new ATOM 0 HZ PHE A 93 2.568 1.730 -9.312 1.00 1.25 H new ATOM 1458 N GLN A 94 3.176 -5.168 -6.867 1.00 0.52 N ATOM 1459 CA GLN A 94 2.555 -6.144 -7.728 1.00 0.66 C ATOM 1460 C GLN A 94 1.309 -6.725 -7.056 1.00 0.61 C ATOM 1461 O GLN A 94 0.385 -7.137 -7.744 1.00 0.66 O ATOM 1462 CB GLN A 94 3.561 -7.241 -8.091 1.00 0.84 C ATOM 1463 CG GLN A 94 3.146 -7.904 -9.408 1.00 1.32 C ATOM 1464 CD GLN A 94 3.985 -9.138 -9.728 1.00 1.41 C ATOM 1465 OE1 GLN A 94 4.963 -9.439 -9.057 1.00 1.40 O ATOM 1466 NE2 GLN A 94 3.610 -9.881 -10.761 1.00 1.83 N ATOM 0 H GLN A 94 4.136 -5.387 -6.602 1.00 0.52 H new ATOM 0 HA GLN A 94 2.239 -5.660 -8.652 1.00 0.66 H new ATOM 0 HB2 GLN A 94 4.560 -6.815 -8.186 1.00 0.84 H new ATOM 0 HB3 GLN A 94 3.605 -7.985 -7.296 1.00 0.84 H new ATOM 0 HG2 GLN A 94 2.095 -8.187 -9.354 1.00 1.32 H new ATOM 0 HG3 GLN A 94 3.241 -7.183 -10.220 1.00 1.32 H new ATOM 0 HE21 GLN A 94 2.792 -9.616 -11.310 1.00 1.83 H new ATOM 0 HE22 GLN A 94 4.139 -10.718 -11.006 1.00 1.83 H new ATOM 1475 N PHE A 95 1.274 -6.760 -5.723 1.00 0.56 N ATOM 1476 CA PHE A 95 0.206 -7.373 -4.953 1.00 0.64 C ATOM 1477 C PHE A 95 -1.091 -6.601 -5.180 1.00 0.59 C ATOM 1478 O PHE A 95 -2.091 -7.161 -5.625 1.00 0.69 O ATOM 1479 CB PHE A 95 0.614 -7.405 -3.472 1.00 0.69 C ATOM 1480 CG PHE A 95 -0.154 -8.396 -2.630 1.00 0.95 C ATOM 1481 CD1 PHE A 95 -1.487 -8.128 -2.278 1.00 0.95 C ATOM 1482 CD2 PHE A 95 0.472 -9.574 -2.181 1.00 1.31 C ATOM 1483 CE1 PHE A 95 -2.202 -9.050 -1.493 1.00 1.24 C ATOM 1484 CE2 PHE A 95 -0.238 -10.489 -1.385 1.00 1.60 C ATOM 1485 CZ PHE A 95 -1.579 -10.233 -1.050 1.00 1.54 C ATOM 0 H PHE A 95 2.006 -6.352 -5.142 1.00 0.56 H new ATOM 0 HA PHE A 95 0.035 -8.400 -5.276 1.00 0.64 H new ATOM 0 HB2 PHE A 95 1.677 -7.639 -3.406 1.00 0.69 H new ATOM 0 HB3 PHE A 95 0.480 -6.409 -3.050 1.00 0.69 H new ATOM 0 HD1 PHE A 95 -1.962 -7.216 -2.609 1.00 0.95 H new ATOM 0 HD2 PHE A 95 1.499 -9.775 -2.448 1.00 1.31 H new ATOM 0 HE1 PHE A 95 -3.230 -8.851 -1.229 1.00 1.24 H new ATOM 0 HE2 PHE A 95 0.246 -11.387 -1.031 1.00 1.60 H new ATOM 0 HZ PHE A 95 -2.132 -10.943 -0.453 1.00 1.54 H new ATOM 1495 N ILE A 96 -1.078 -5.296 -4.897 1.00 0.51 N ATOM 1496 CA ILE A 96 -2.222 -4.441 -5.179 1.00 0.58 C ATOM 1497 C ILE A 96 -2.523 -4.494 -6.675 1.00 0.56 C ATOM 1498 O ILE A 96 -3.686 -4.556 -7.059 1.00 0.69 O ATOM 1499 CB ILE A 96 -1.980 -3.000 -4.693 1.00 0.63 C ATOM 1500 CG1 ILE A 96 -2.028 -2.889 -3.159 1.00 0.89 C ATOM 1501 CG2 ILE A 96 -3.075 -2.052 -5.176 1.00 0.72 C ATOM 1502 CD1 ILE A 96 -0.708 -3.259 -2.504 1.00 0.82 C ATOM 0 H ILE A 96 -0.286 -4.813 -4.473 1.00 0.51 H new ATOM 0 HA ILE A 96 -3.091 -4.806 -4.631 1.00 0.58 H new ATOM 0 HB ILE A 96 -0.999 -2.737 -5.088 1.00 0.63 H new ATOM 0 HG12 ILE A 96 -2.294 -1.869 -2.881 1.00 0.89 H new ATOM 0 HG13 ILE A 96 -2.814 -3.540 -2.776 1.00 0.89 H new ATOM 0 HG21 ILE A 96 -2.870 -1.045 -4.813 1.00 0.72 H new ATOM 0 HG22 ILE A 96 -3.098 -2.048 -6.266 1.00 0.72 H new ATOM 0 HG23 ILE A 96 -4.040 -2.386 -4.794 1.00 0.72 H new ATOM 0 HD11 ILE A 96 -0.799 -3.163 -1.422 1.00 0.82 H new ATOM 0 HD12 ILE A 96 -0.452 -4.288 -2.757 1.00 0.82 H new ATOM 0 HD13 ILE A 96 0.076 -2.592 -2.863 1.00 0.82 H new ATOM 1514 N ASN A 97 -1.492 -4.470 -7.524 1.00 0.48 N ATOM 1515 CA ASN A 97 -1.688 -4.492 -8.970 1.00 0.55 C ATOM 1516 C ASN A 97 -2.429 -5.763 -9.411 1.00 0.68 C ATOM 1517 O ASN A 97 -3.131 -5.743 -10.419 1.00 0.82 O ATOM 1518 CB ASN A 97 -0.338 -4.350 -9.688 1.00 0.62 C ATOM 1519 CG ASN A 97 -0.450 -3.716 -11.072 1.00 0.79 C ATOM 1520 OD1 ASN A 97 0.210 -2.720 -11.348 1.00 1.69 O ATOM 1521 ND2 ASN A 97 -1.255 -4.265 -11.973 1.00 1.45 N ATOM 0 H ASN A 97 -0.515 -4.435 -7.232 1.00 0.48 H new ATOM 0 HA ASN A 97 -2.314 -3.644 -9.248 1.00 0.55 H new ATOM 0 HB2 ASN A 97 0.330 -3.747 -9.073 1.00 0.62 H new ATOM 0 HB3 ASN A 97 0.119 -5.335 -9.784 1.00 0.62 H new ATOM 0 HD21 ASN A 97 -1.329 -3.859 -12.906 1.00 1.45 H new ATOM 0 HD22 ASN A 97 -1.800 -5.093 -11.733 1.00 1.45 H new ATOM 1528 N ASP A 98 -2.254 -6.874 -8.692 1.00 0.68 N ATOM 1529 CA ASP A 98 -2.942 -8.131 -8.962 1.00 0.87 C ATOM 1530 C ASP A 98 -4.413 -7.988 -8.597 1.00 0.91 C ATOM 1531 O ASP A 98 -5.297 -8.414 -9.334 1.00 1.03 O ATOM 1532 CB ASP A 98 -2.322 -9.257 -8.123 1.00 0.99 C ATOM 1533 CG ASP A 98 -2.542 -10.630 -8.751 1.00 1.18 C ATOM 1534 OD1 ASP A 98 -2.262 -10.750 -9.964 1.00 2.34 O ATOM 1535 OD2 ASP A 98 -2.936 -11.548 -7.998 1.00 1.70 O ATOM 0 H ASP A 98 -1.620 -6.923 -7.895 1.00 0.68 H new ATOM 0 HA ASP A 98 -2.843 -8.373 -10.020 1.00 0.87 H new ATOM 0 HB2 ASP A 98 -1.253 -9.078 -8.010 1.00 0.99 H new ATOM 0 HB3 ASP A 98 -2.755 -9.243 -7.123 1.00 0.99 H new