USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 484 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 54 ASN : amide:sc= 1.05 K(o=2.4,f=-4.5) USER MOD Set 1.2: A 87 LYS NZ :NH3+ 173:sc= 0.435 (180deg=-0.313) USER MOD Set 1.3: A 88 ASN : amide:sc= 0.942 K(o=2.4,f=-3) USER MOD Set 2.1: A 56 THR OG1 : rot 180:sc= -0.296 USER MOD Set 2.2: A 57 SER OG : rot 180:sc= 0.034 USER MOD Single : A 16 HIS : no HD1:sc= -0.105 X(o=-0.1,f=-0.15) USER MOD Single : A 20 HIS : no HD1:sc= -2.35! K(o=-2.4!,f=-1.4) USER MOD Single : A 49 LYS NZ :NH3+ -158:sc= -0.0622 (180deg=-0.422) USER MOD Single : A 53 SER OG : rot -56:sc= 0.289 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 149:sc= 0.794 USER MOD Single : A 62 ASN : amide:sc= -0.2 K(o=-0.2,f=-6.2!) USER MOD Single : A 74 MET CE :methyl 169:sc= -0.047 (180deg=-0.454) USER MOD Single : A 75 HIS : no HE2:sc= -2.15 K(o=-2.1,f=-4.5) USER MOD Single : A 76 SER OG : rot 180:sc= -0.336 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0251 USER MOD Single : A 79 HIS : no HD1:sc= -0.0682 X(o=-0.068,f=0) USER MOD Single : A 84 LYS NZ :NH3+ -137:sc= 1.05 (180deg=-1.24!) USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=-0.074) USER MOD Single : A 91 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.525) USER MOD Single : A 92 THR OG1 : rot -97:sc= 0.036 USER MOD Single : A 94 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 97 ASN : amide:sc= 0 K(o=0,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.327 11.723 1.762 1.00 0.50 N ATOM 184 CA PHE A 14 -7.569 11.255 1.162 1.00 0.52 C ATOM 185 C PHE A 14 -7.352 9.933 0.443 1.00 0.46 C ATOM 186 O PHE A 14 -8.068 8.965 0.675 1.00 0.54 O ATOM 187 CB PHE A 14 -8.145 12.310 0.200 1.00 0.57 C ATOM 188 CG PHE A 14 -9.584 12.658 0.507 1.00 1.17 C ATOM 189 CD1 PHE A 14 -10.621 11.834 0.032 1.00 1.53 C ATOM 190 CD2 PHE A 14 -9.884 13.785 1.293 1.00 2.93 C ATOM 191 CE1 PHE A 14 -11.957 12.135 0.346 1.00 1.95 C ATOM 192 CE2 PHE A 14 -11.222 14.084 1.607 1.00 3.68 C ATOM 193 CZ PHE A 14 -12.257 13.259 1.136 1.00 2.80 C ATOM 0 HA PHE A 14 -8.293 11.095 1.961 1.00 0.52 H new ATOM 0 HB2 PHE A 14 -7.538 13.214 0.253 1.00 0.57 H new ATOM 0 HB3 PHE A 14 -8.076 11.939 -0.823 1.00 0.57 H new ATOM 0 HD1 PHE A 14 -10.390 10.970 -0.574 1.00 1.53 H new ATOM 0 HD2 PHE A 14 -9.089 14.420 1.655 1.00 2.93 H new ATOM 0 HE1 PHE A 14 -12.753 11.503 -0.019 1.00 1.95 H new ATOM 0 HE2 PHE A 14 -11.454 14.949 2.211 1.00 3.68 H new ATOM 0 HZ PHE A 14 -13.284 13.488 1.381 1.00 2.80 H new ATOM 203 N ILE A 15 -6.358 9.889 -0.441 1.00 0.38 N ATOM 204 CA ILE A 15 -6.040 8.676 -1.185 1.00 0.37 C ATOM 205 C ILE A 15 -5.558 7.547 -0.267 1.00 0.37 C ATOM 206 O ILE A 15 -5.882 6.389 -0.516 1.00 0.45 O ATOM 207 CB ILE A 15 -5.021 8.960 -2.286 1.00 0.35 C ATOM 208 CG1 ILE A 15 -3.701 9.401 -1.644 1.00 0.36 C ATOM 209 CG2 ILE A 15 -5.581 9.971 -3.287 1.00 0.39 C ATOM 210 CD1 ILE A 15 -2.864 10.372 -2.458 1.00 0.43 C ATOM 0 H ILE A 15 -5.757 10.684 -0.659 1.00 0.38 H new ATOM 0 HA ILE A 15 -6.963 8.336 -1.654 1.00 0.37 H new ATOM 0 HB ILE A 15 -4.817 8.057 -2.861 1.00 0.35 H new ATOM 0 HG12 ILE A 15 -3.923 9.860 -0.681 1.00 0.36 H new ATOM 0 HG13 ILE A 15 -3.101 8.513 -1.443 1.00 0.36 H new ATOM 0 HG21 ILE A 15 -4.841 10.161 -4.064 1.00 0.39 H new ATOM 0 HG22 ILE A 15 -6.488 9.571 -3.740 1.00 0.39 H new ATOM 0 HG23 ILE A 15 -5.813 10.903 -2.772 1.00 0.39 H new ATOM 0 HD11 ILE A 15 -1.954 10.616 -1.910 1.00 0.43 H new ATOM 0 HD12 ILE A 15 -2.601 9.915 -3.412 1.00 0.43 H new ATOM 0 HD13 ILE A 15 -3.435 11.283 -2.637 1.00 0.43 H new ATOM 222 N HIS A 16 -4.759 7.850 0.764 1.00 0.31 N ATOM 223 CA HIS A 16 -4.245 6.840 1.687 1.00 0.30 C ATOM 224 C HIS A 16 -5.445 6.146 2.334 1.00 0.37 C ATOM 225 O HIS A 16 -5.603 4.928 2.265 1.00 0.38 O ATOM 226 CB HIS A 16 -3.331 7.524 2.725 1.00 0.31 C ATOM 227 CG HIS A 16 -2.807 6.659 3.856 1.00 0.31 C ATOM 228 ND1 HIS A 16 -1.498 6.237 4.028 1.00 0.47 N ATOM 229 CD2 HIS A 16 -3.494 6.329 4.993 1.00 0.54 C ATOM 230 CE1 HIS A 16 -1.399 5.670 5.247 1.00 0.43 C ATOM 231 NE2 HIS A 16 -2.600 5.718 5.856 1.00 0.50 N ATOM 0 H HIS A 16 -4.454 8.799 0.978 1.00 0.31 H new ATOM 0 HA HIS A 16 -3.645 6.088 1.174 1.00 0.30 H new ATOM 0 HB2 HIS A 16 -2.476 7.947 2.197 1.00 0.31 H new ATOM 0 HB3 HIS A 16 -3.880 8.358 3.162 1.00 0.31 H new ATOM 0 HD2 HIS A 16 -4.541 6.512 5.182 1.00 0.54 H new ATOM 0 HE1 HIS A 16 -0.500 5.245 5.668 1.00 0.43 H new ATOM 0 HE2 HIS A 16 -2.813 5.366 6.789 1.00 0.50 H new ATOM 240 N GLU A 17 -6.311 6.937 2.962 1.00 0.46 N ATOM 241 CA GLU A 17 -7.524 6.474 3.609 1.00 0.55 C ATOM 242 C GLU A 17 -8.423 5.743 2.625 1.00 0.60 C ATOM 243 O GLU A 17 -8.998 4.735 3.007 1.00 0.66 O ATOM 244 CB GLU A 17 -8.254 7.639 4.282 1.00 0.65 C ATOM 245 CG GLU A 17 -7.612 7.893 5.651 1.00 0.77 C ATOM 246 CD GLU A 17 -8.217 9.106 6.356 1.00 1.25 C ATOM 247 OE1 GLU A 17 -9.461 9.224 6.333 1.00 1.71 O ATOM 248 OE2 GLU A 17 -7.419 9.884 6.925 1.00 2.42 O ATOM 0 H GLU A 17 -6.180 7.946 3.034 1.00 0.46 H new ATOM 0 HA GLU A 17 -7.248 5.761 4.386 1.00 0.55 H new ATOM 0 HB2 GLU A 17 -8.191 8.534 3.663 1.00 0.65 H new ATOM 0 HB3 GLU A 17 -9.312 7.406 4.398 1.00 0.65 H new ATOM 0 HG2 GLU A 17 -7.737 7.010 6.278 1.00 0.77 H new ATOM 0 HG3 GLU A 17 -6.540 8.045 5.525 1.00 0.77 H new ATOM 255 N PHE A 18 -8.515 6.183 1.368 1.00 0.62 N ATOM 256 CA PHE A 18 -9.252 5.461 0.336 1.00 0.70 C ATOM 257 C PHE A 18 -8.748 4.029 0.247 1.00 0.67 C ATOM 258 O PHE A 18 -9.538 3.094 0.343 1.00 0.76 O ATOM 259 CB PHE A 18 -9.137 6.162 -1.024 1.00 0.72 C ATOM 260 CG PHE A 18 -10.462 6.645 -1.565 1.00 1.21 C ATOM 261 CD1 PHE A 18 -11.268 5.782 -2.330 1.00 1.76 C ATOM 262 CD2 PHE A 18 -10.892 7.956 -1.297 1.00 2.94 C ATOM 263 CE1 PHE A 18 -12.495 6.238 -2.842 1.00 1.98 C ATOM 264 CE2 PHE A 18 -12.119 8.413 -1.811 1.00 3.48 C ATOM 265 CZ PHE A 18 -12.918 7.554 -2.586 1.00 2.40 C ATOM 0 H PHE A 18 -8.082 7.046 1.041 1.00 0.62 H new ATOM 0 HA PHE A 18 -10.307 5.449 0.611 1.00 0.70 H new ATOM 0 HB2 PHE A 18 -8.460 7.011 -0.930 1.00 0.72 H new ATOM 0 HB3 PHE A 18 -8.689 5.475 -1.742 1.00 0.72 H new ATOM 0 HD1 PHE A 18 -10.944 4.770 -2.524 1.00 1.76 H new ATOM 0 HD2 PHE A 18 -10.280 8.613 -0.696 1.00 2.94 H new ATOM 0 HE1 PHE A 18 -13.113 5.577 -3.432 1.00 1.98 H new ATOM 0 HE2 PHE A 18 -12.447 9.422 -1.611 1.00 3.48 H new ATOM 0 HZ PHE A 18 -13.858 7.906 -2.985 1.00 2.40 H new ATOM 275 N GLY A 19 -7.431 3.855 0.106 1.00 0.58 N ATOM 276 CA GLY A 19 -6.809 2.541 0.140 1.00 0.56 C ATOM 277 C GLY A 19 -7.314 1.736 1.334 1.00 0.53 C ATOM 278 O GLY A 19 -7.686 0.577 1.194 1.00 0.55 O ATOM 0 H GLY A 19 -6.773 4.622 -0.034 1.00 0.58 H new ATOM 0 HA2 GLY A 19 -7.027 2.006 -0.784 1.00 0.56 H new ATOM 0 HA3 GLY A 19 -5.726 2.647 0.199 1.00 0.56 H new ATOM 282 N HIS A 20 -7.356 2.352 2.514 1.00 0.51 N ATOM 283 CA HIS A 20 -7.774 1.684 3.736 1.00 0.55 C ATOM 284 C HIS A 20 -9.245 1.275 3.698 1.00 0.69 C ATOM 285 O HIS A 20 -9.584 0.163 4.086 1.00 0.75 O ATOM 286 CB HIS A 20 -7.465 2.596 4.930 1.00 0.63 C ATOM 287 CG HIS A 20 -7.304 1.867 6.238 1.00 0.67 C ATOM 288 ND1 HIS A 20 -6.239 2.006 7.110 1.00 0.70 N ATOM 289 CD2 HIS A 20 -8.185 0.975 6.779 1.00 1.65 C ATOM 290 CE1 HIS A 20 -6.494 1.234 8.182 1.00 0.95 C ATOM 291 NE2 HIS A 20 -7.662 0.584 7.996 1.00 1.80 N ATOM 0 H HIS A 20 -7.100 3.331 2.645 1.00 0.51 H new ATOM 0 HA HIS A 20 -7.213 0.755 3.839 1.00 0.55 H new ATOM 0 HB2 HIS A 20 -6.551 3.151 4.722 1.00 0.63 H new ATOM 0 HB3 HIS A 20 -8.267 3.328 5.031 1.00 0.63 H new ATOM 0 HD2 HIS A 20 -9.113 0.640 6.340 1.00 1.65 H new ATOM 0 HE1 HIS A 20 -5.863 1.148 9.054 1.00 0.95 H new ATOM 0 HE2 HIS A 20 -8.086 -0.081 8.643 1.00 1.80 H new ATOM 300 N ALA A 21 -10.146 2.153 3.270 1.00 0.80 N ATOM 301 CA ALA A 21 -11.559 1.828 3.193 1.00 0.96 C ATOM 302 C ALA A 21 -11.754 0.675 2.213 1.00 0.99 C ATOM 303 O ALA A 21 -12.616 -0.180 2.402 1.00 1.10 O ATOM 304 CB ALA A 21 -12.347 3.069 2.765 1.00 1.07 C ATOM 0 H ALA A 21 -9.917 3.101 2.970 1.00 0.80 H new ATOM 0 HA ALA A 21 -11.930 1.515 4.169 1.00 0.96 H new ATOM 0 HB1 ALA A 21 -13.408 2.825 2.707 1.00 1.07 H new ATOM 0 HB2 ALA A 21 -12.197 3.865 3.495 1.00 1.07 H new ATOM 0 HB3 ALA A 21 -11.998 3.403 1.788 1.00 1.07 H new ATOM 310 N VAL A 22 -10.940 0.631 1.162 1.00 0.94 N ATOM 311 CA VAL A 22 -11.057 -0.441 0.192 1.00 0.99 C ATOM 312 C VAL A 22 -10.443 -1.719 0.742 1.00 0.74 C ATOM 313 O VAL A 22 -10.911 -2.796 0.397 1.00 0.68 O ATOM 314 CB VAL A 22 -10.486 0.000 -1.166 1.00 1.24 C ATOM 315 CG1 VAL A 22 -10.515 -1.124 -2.207 1.00 1.36 C ATOM 316 CG2 VAL A 22 -11.319 1.163 -1.724 1.00 1.63 C ATOM 0 H VAL A 22 -10.207 1.313 0.966 1.00 0.94 H new ATOM 0 HA VAL A 22 -12.107 -0.669 0.011 1.00 0.99 H new ATOM 0 HB VAL A 22 -9.451 0.292 -0.989 1.00 1.24 H new ATOM 0 HG11 VAL A 22 -10.101 -0.760 -3.147 1.00 1.36 H new ATOM 0 HG12 VAL A 22 -9.921 -1.965 -1.851 1.00 1.36 H new ATOM 0 HG13 VAL A 22 -11.544 -1.447 -2.365 1.00 1.36 H new ATOM 0 HG21 VAL A 22 -10.912 1.473 -2.686 1.00 1.63 H new ATOM 0 HG22 VAL A 22 -12.352 0.841 -1.854 1.00 1.63 H new ATOM 0 HG23 VAL A 22 -11.285 2.001 -1.028 1.00 1.63 H new ATOM 326 N ASP A 23 -9.472 -1.623 1.650 1.00 0.73 N ATOM 327 CA ASP A 23 -8.940 -2.780 2.355 1.00 0.68 C ATOM 328 C ASP A 23 -10.054 -3.503 3.102 1.00 0.51 C ATOM 329 O ASP A 23 -10.099 -4.729 3.175 1.00 0.57 O ATOM 330 CB ASP A 23 -7.829 -2.339 3.322 1.00 0.79 C ATOM 331 CG ASP A 23 -6.900 -3.463 3.778 1.00 1.00 C ATOM 332 OD1 ASP A 23 -7.028 -4.592 3.257 1.00 1.37 O ATOM 333 OD2 ASP A 23 -6.073 -3.170 4.670 1.00 2.35 O ATOM 0 H ASP A 23 -9.035 -0.740 1.915 1.00 0.73 H new ATOM 0 HA ASP A 23 -8.513 -3.473 1.630 1.00 0.68 H new ATOM 0 HB2 ASP A 23 -7.232 -1.565 2.840 1.00 0.79 H new ATOM 0 HB3 ASP A 23 -8.289 -1.886 4.201 1.00 0.79 H new ATOM 692 N ASP A 46 3.962 -11.841 5.351 1.00 0.62 N ATOM 693 CA ASP A 46 5.376 -11.792 4.984 1.00 0.62 C ATOM 694 C ASP A 46 5.670 -10.458 4.316 1.00 0.52 C ATOM 695 O ASP A 46 6.680 -9.813 4.585 1.00 0.47 O ATOM 696 CB ASP A 46 5.698 -12.918 3.997 1.00 0.88 C ATOM 697 CG ASP A 46 6.233 -14.176 4.674 1.00 2.14 C ATOM 698 OD1 ASP A 46 7.154 -14.024 5.503 1.00 3.28 O ATOM 699 OD2 ASP A 46 5.763 -15.269 4.285 1.00 3.14 O ATOM 0 HA ASP A 46 5.984 -11.909 5.881 1.00 0.62 H new ATOM 0 HB2 ASP A 46 4.798 -13.170 3.437 1.00 0.88 H new ATOM 0 HB3 ASP A 46 6.433 -12.561 3.276 1.00 0.88 H new ATOM 704 N ILE A 47 4.762 -10.047 3.426 1.00 0.53 N ATOM 705 CA ILE A 47 4.846 -8.821 2.640 1.00 0.48 C ATOM 706 C ILE A 47 5.164 -7.652 3.576 1.00 0.40 C ATOM 707 O ILE A 47 6.164 -6.960 3.409 1.00 0.35 O ATOM 708 CB ILE A 47 3.516 -8.632 1.879 1.00 0.59 C ATOM 709 CG1 ILE A 47 3.189 -9.778 0.917 1.00 0.68 C ATOM 710 CG2 ILE A 47 3.463 -7.303 1.131 1.00 0.62 C ATOM 711 CD1 ILE A 47 3.989 -9.686 -0.374 1.00 0.69 C ATOM 0 H ILE A 47 3.917 -10.583 3.229 1.00 0.53 H new ATOM 0 HA ILE A 47 5.646 -8.872 1.901 1.00 0.48 H new ATOM 0 HB ILE A 47 2.753 -8.632 2.657 1.00 0.59 H new ATOM 0 HG12 ILE A 47 3.396 -10.731 1.405 1.00 0.68 H new ATOM 0 HG13 ILE A 47 2.124 -9.764 0.685 1.00 0.68 H new ATOM 0 HG21 ILE A 47 2.509 -7.216 0.611 1.00 0.62 H new ATOM 0 HG22 ILE A 47 3.566 -6.482 1.840 1.00 0.62 H new ATOM 0 HG23 ILE A 47 4.276 -7.261 0.406 1.00 0.62 H new ATOM 0 HD11 ILE A 47 3.725 -10.519 -1.026 1.00 0.69 H new ATOM 0 HD12 ILE A 47 3.762 -8.746 -0.876 1.00 0.69 H new ATOM 0 HD13 ILE A 47 5.054 -9.728 -0.146 1.00 0.69 H new ATOM 723 N PHE A 48 4.317 -7.461 4.585 1.00 0.42 N ATOM 724 CA PHE A 48 4.491 -6.469 5.632 1.00 0.42 C ATOM 725 C PHE A 48 5.755 -6.703 6.446 1.00 0.39 C ATOM 726 O PHE A 48 6.390 -5.741 6.860 1.00 0.35 O ATOM 727 CB PHE A 48 3.254 -6.522 6.529 1.00 0.47 C ATOM 728 CG PHE A 48 3.339 -5.663 7.772 1.00 0.46 C ATOM 729 CD1 PHE A 48 3.622 -4.294 7.656 1.00 0.45 C ATOM 730 CD2 PHE A 48 3.162 -6.232 9.046 1.00 0.50 C ATOM 731 CE1 PHE A 48 3.729 -3.496 8.803 1.00 0.46 C ATOM 732 CE2 PHE A 48 3.239 -5.426 10.197 1.00 0.51 C ATOM 733 CZ PHE A 48 3.525 -4.054 10.076 1.00 0.49 C ATOM 0 H PHE A 48 3.466 -8.012 4.696 1.00 0.42 H new ATOM 0 HA PHE A 48 4.602 -5.484 5.179 1.00 0.42 H new ATOM 0 HB2 PHE A 48 2.386 -6.211 5.947 1.00 0.47 H new ATOM 0 HB3 PHE A 48 3.083 -7.556 6.829 1.00 0.47 H new ATOM 0 HD1 PHE A 48 3.758 -3.853 6.679 1.00 0.45 H new ATOM 0 HD2 PHE A 48 2.967 -7.290 9.141 1.00 0.50 H new ATOM 0 HE1 PHE A 48 3.969 -2.447 8.708 1.00 0.46 H new ATOM 0 HE2 PHE A 48 3.079 -5.861 11.173 1.00 0.51 H new ATOM 0 HZ PHE A 48 3.587 -3.433 10.957 1.00 0.49 H new ATOM 743 N LYS A 49 6.134 -7.947 6.731 1.00 0.46 N ATOM 744 CA LYS A 49 7.289 -8.152 7.593 1.00 0.46 C ATOM 745 C LYS A 49 8.547 -7.572 6.969 1.00 0.45 C ATOM 746 O LYS A 49 9.321 -6.922 7.665 1.00 0.47 O ATOM 747 CB LYS A 49 7.466 -9.634 7.944 1.00 0.54 C ATOM 748 CG LYS A 49 7.053 -9.932 9.388 1.00 0.95 C ATOM 749 CD LYS A 49 5.620 -9.483 9.719 1.00 0.93 C ATOM 750 CE LYS A 49 5.497 -8.175 10.507 1.00 1.09 C ATOM 751 NZ LYS A 49 6.219 -8.224 11.795 1.00 1.37 N ATOM 0 H LYS A 49 5.679 -8.795 6.393 1.00 0.46 H new ATOM 0 HA LYS A 49 7.108 -7.617 8.525 1.00 0.46 H new ATOM 0 HB2 LYS A 49 6.870 -10.242 7.263 1.00 0.54 H new ATOM 0 HB3 LYS A 49 8.508 -9.920 7.798 1.00 0.54 H new ATOM 0 HG2 LYS A 49 7.141 -11.003 9.569 1.00 0.95 H new ATOM 0 HG3 LYS A 49 7.747 -9.436 10.066 1.00 0.95 H new ATOM 0 HD2 LYS A 49 5.068 -9.376 8.785 1.00 0.93 H new ATOM 0 HD3 LYS A 49 5.133 -10.275 10.288 1.00 0.93 H new ATOM 0 HE2 LYS A 49 5.887 -7.354 9.906 1.00 1.09 H new ATOM 0 HE3 LYS A 49 4.444 -7.963 10.692 1.00 1.09 H new ATOM 0 HZ1 LYS A 49 5.824 -7.511 12.442 1.00 1.37 H new ATOM 0 HZ2 LYS A 49 6.114 -9.169 12.216 1.00 1.37 H new ATOM 0 HZ3 LYS A 49 7.227 -8.026 11.635 1.00 1.37 H new ATOM 765 N GLU A 50 8.759 -7.825 5.681 1.00 0.44 N ATOM 766 CA GLU A 50 9.923 -7.296 4.996 1.00 0.45 C ATOM 767 C GLU A 50 9.657 -5.834 4.618 1.00 0.51 C ATOM 768 O GLU A 50 10.274 -4.898 5.128 1.00 0.59 O ATOM 769 CB GLU A 50 10.198 -8.170 3.759 1.00 0.52 C ATOM 770 CG GLU A 50 11.602 -7.939 3.196 1.00 1.32 C ATOM 771 CD GLU A 50 12.604 -8.849 3.899 1.00 1.31 C ATOM 772 OE1 GLU A 50 13.049 -8.474 5.003 1.00 2.17 O ATOM 773 OE2 GLU A 50 12.861 -9.932 3.323 1.00 2.62 O ATOM 0 H GLU A 50 8.142 -8.390 5.098 1.00 0.44 H new ATOM 0 HA GLU A 50 10.805 -7.319 5.635 1.00 0.45 H new ATOM 0 HB2 GLU A 50 10.082 -9.221 4.024 1.00 0.52 H new ATOM 0 HB3 GLU A 50 9.458 -7.952 2.989 1.00 0.52 H new ATOM 0 HG2 GLU A 50 11.610 -8.136 2.124 1.00 1.32 H new ATOM 0 HG3 GLU A 50 11.889 -6.896 3.330 1.00 1.32 H new ATOM 780 N GLU A 51 8.718 -5.635 3.695 1.00 0.51 N ATOM 781 CA GLU A 51 8.549 -4.379 2.984 1.00 0.50 C ATOM 782 C GLU A 51 7.873 -3.333 3.854 1.00 0.47 C ATOM 783 O GLU A 51 8.021 -2.131 3.618 1.00 0.45 O ATOM 784 CB GLU A 51 7.750 -4.617 1.699 1.00 0.47 C ATOM 785 CG GLU A 51 8.367 -5.728 0.835 1.00 0.66 C ATOM 786 CD GLU A 51 9.822 -5.460 0.459 1.00 1.43 C ATOM 787 OE1 GLU A 51 10.244 -4.290 0.572 1.00 3.05 O ATOM 788 OE2 GLU A 51 10.479 -6.438 0.030 1.00 1.89 O ATOM 0 H GLU A 51 8.048 -6.353 3.420 1.00 0.51 H new ATOM 0 HA GLU A 51 9.536 -3.995 2.725 1.00 0.50 H new ATOM 0 HB2 GLU A 51 6.724 -4.883 1.954 1.00 0.47 H new ATOM 0 HB3 GLU A 51 7.705 -3.693 1.123 1.00 0.47 H new ATOM 0 HG2 GLU A 51 8.306 -6.674 1.373 1.00 0.66 H new ATOM 0 HG3 GLU A 51 7.778 -5.841 -0.075 1.00 0.66 H new ATOM 795 N GLY A 52 7.187 -3.767 4.913 1.00 0.52 N ATOM 796 CA GLY A 52 6.704 -2.918 5.975 1.00 0.52 C ATOM 797 C GLY A 52 7.828 -2.338 6.840 1.00 0.49 C ATOM 798 O GLY A 52 7.670 -2.163 8.045 1.00 0.60 O ATOM 0 H GLY A 52 6.951 -4.750 5.048 1.00 0.52 H new ATOM 0 HA2 GLY A 52 6.127 -2.100 5.544 1.00 0.52 H new ATOM 0 HA3 GLY A 52 6.025 -3.489 6.608 1.00 0.52 H new ATOM 802 N SER A 53 8.975 -1.998 6.253 1.00 0.41 N ATOM 803 CA SER A 53 9.945 -1.106 6.854 1.00 0.45 C ATOM 804 C SER A 53 10.697 -0.315 5.780 1.00 0.43 C ATOM 805 O SER A 53 11.811 0.147 6.012 1.00 0.63 O ATOM 806 CB SER A 53 10.884 -1.946 7.726 1.00 0.56 C ATOM 807 OG SER A 53 11.496 -2.985 6.982 1.00 1.80 O ATOM 0 H SER A 53 9.253 -2.343 5.334 1.00 0.41 H new ATOM 0 HA SER A 53 9.448 -0.365 7.480 1.00 0.45 H new ATOM 0 HB2 SER A 53 11.653 -1.304 8.157 1.00 0.56 H new ATOM 0 HB3 SER A 53 10.324 -2.374 8.557 1.00 0.56 H new ATOM 0 HG SER A 53 10.804 -3.541 6.566 1.00 1.80 H new ATOM 813 N ASN A 54 10.092 -0.158 4.597 1.00 0.31 N ATOM 814 CA ASN A 54 10.830 0.183 3.388 1.00 0.38 C ATOM 815 C ASN A 54 10.123 1.268 2.593 1.00 0.46 C ATOM 816 O ASN A 54 10.748 2.214 2.124 1.00 0.66 O ATOM 817 CB ASN A 54 11.002 -1.108 2.573 1.00 0.51 C ATOM 818 CG ASN A 54 11.897 -0.980 1.351 1.00 1.15 C ATOM 819 OD1 ASN A 54 12.447 0.075 1.050 1.00 1.35 O ATOM 820 ND2 ASN A 54 12.039 -2.069 0.613 1.00 2.33 N ATOM 0 H ASN A 54 9.087 -0.264 4.457 1.00 0.31 H new ATOM 0 HA ASN A 54 11.808 0.593 3.642 1.00 0.38 H new ATOM 0 HB2 ASN A 54 11.411 -1.880 3.225 1.00 0.51 H new ATOM 0 HB3 ASN A 54 10.019 -1.450 2.251 1.00 0.51 H new ATOM 0 HD21 ASN A 54 12.616 -2.044 -0.228 1.00 2.33 H new ATOM 0 HD22 ASN A 54 11.571 -2.934 0.885 1.00 2.33 H new ATOM 827 N LEU A 55 8.804 1.153 2.454 1.00 0.33 N ATOM 828 CA LEU A 55 8.051 2.146 1.694 1.00 0.36 C ATOM 829 C LEU A 55 8.086 3.501 2.395 1.00 0.39 C ATOM 830 O LEU A 55 8.109 4.542 1.744 1.00 0.48 O ATOM 831 CB LEU A 55 6.599 1.698 1.524 1.00 0.30 C ATOM 832 CG LEU A 55 6.455 0.302 0.914 1.00 0.33 C ATOM 833 CD1 LEU A 55 4.998 0.063 0.515 1.00 0.35 C ATOM 834 CD2 LEU A 55 7.355 0.138 -0.312 1.00 0.41 C ATOM 0 H LEU A 55 8.244 0.398 2.849 1.00 0.33 H new ATOM 0 HA LEU A 55 8.515 2.242 0.712 1.00 0.36 H new ATOM 0 HB2 LEU A 55 6.107 1.713 2.497 1.00 0.30 H new ATOM 0 HB3 LEU A 55 6.078 2.417 0.892 1.00 0.30 H new ATOM 0 HG LEU A 55 6.760 -0.430 1.662 1.00 0.33 H new ATOM 0 HD11 LEU A 55 4.898 -0.932 0.081 1.00 0.35 H new ATOM 0 HD12 LEU A 55 4.362 0.140 1.397 1.00 0.35 H new ATOM 0 HD13 LEU A 55 4.694 0.811 -0.218 1.00 0.35 H new ATOM 0 HD21 LEU A 55 7.231 -0.864 -0.723 1.00 0.41 H new ATOM 0 HD22 LEU A 55 7.081 0.876 -1.066 1.00 0.41 H new ATOM 0 HD23 LEU A 55 8.395 0.284 -0.022 1.00 0.41 H new ATOM 846 N THR A 56 8.035 3.475 3.727 1.00 0.36 N ATOM 847 CA THR A 56 7.913 4.647 4.589 1.00 0.42 C ATOM 848 C THR A 56 7.784 4.164 6.038 1.00 0.38 C ATOM 849 O THR A 56 7.646 2.966 6.287 1.00 0.34 O ATOM 850 CB THR A 56 6.756 5.572 4.141 1.00 0.48 C ATOM 851 OG1 THR A 56 6.524 6.594 5.089 1.00 0.61 O ATOM 852 CG2 THR A 56 5.441 4.832 3.927 1.00 0.36 C ATOM 0 H THR A 56 8.079 2.603 4.254 1.00 0.36 H new ATOM 0 HA THR A 56 8.806 5.268 4.511 1.00 0.42 H new ATOM 0 HB THR A 56 7.081 5.990 3.188 1.00 0.48 H new ATOM 0 HG1 THR A 56 5.790 7.165 4.781 1.00 0.61 H new ATOM 0 HG21 THR A 56 4.672 5.539 3.614 1.00 0.36 H new ATOM 0 HG22 THR A 56 5.572 4.073 3.155 1.00 0.36 H new ATOM 0 HG23 THR A 56 5.137 4.354 4.858 1.00 0.36 H new ATOM 860 N SER A 57 7.802 5.083 7.005 1.00 0.47 N ATOM 861 CA SER A 57 7.537 4.792 8.406 1.00 0.47 C ATOM 862 C SER A 57 6.101 4.306 8.589 1.00 0.39 C ATOM 863 O SER A 57 5.853 3.406 9.388 1.00 0.40 O ATOM 864 CB SER A 57 7.801 6.053 9.228 1.00 0.61 C ATOM 865 OG SER A 57 7.208 7.167 8.586 1.00 2.29 O ATOM 0 H SER A 57 8.005 6.067 6.828 1.00 0.47 H new ATOM 0 HA SER A 57 8.197 3.995 8.750 1.00 0.47 H new ATOM 0 HB2 SER A 57 7.392 5.938 10.232 1.00 0.61 H new ATOM 0 HB3 SER A 57 8.874 6.211 9.337 1.00 0.61 H new ATOM 0 HG SER A 57 7.375 7.976 9.113 1.00 2.29 H new ATOM 871 N TYR A 58 5.154 4.859 7.823 1.00 0.37 N ATOM 872 CA TYR A 58 3.777 4.362 7.790 1.00 0.37 C ATOM 873 C TYR A 58 3.693 2.942 7.231 1.00 0.36 C ATOM 874 O TYR A 58 2.677 2.275 7.395 1.00 0.51 O ATOM 875 CB TYR A 58 2.883 5.294 6.949 1.00 0.46 C ATOM 876 CG TYR A 58 1.996 6.225 7.745 1.00 0.53 C ATOM 877 CD1 TYR A 58 1.273 5.720 8.839 1.00 0.56 C ATOM 878 CD2 TYR A 58 1.834 7.570 7.363 1.00 0.68 C ATOM 879 CE1 TYR A 58 0.424 6.551 9.581 1.00 0.72 C ATOM 880 CE2 TYR A 58 0.955 8.403 8.079 1.00 0.83 C ATOM 881 CZ TYR A 58 0.246 7.896 9.192 1.00 0.84 C ATOM 882 OH TYR A 58 -0.621 8.697 9.870 1.00 1.02 O ATOM 0 H TYR A 58 5.320 5.659 7.212 1.00 0.37 H new ATOM 0 HA TYR A 58 3.423 4.345 8.821 1.00 0.37 H new ATOM 0 HB2 TYR A 58 3.520 5.893 6.298 1.00 0.46 H new ATOM 0 HB3 TYR A 58 2.254 4.682 6.303 1.00 0.46 H new ATOM 0 HD1 TYR A 58 1.373 4.680 9.111 1.00 0.56 H new ATOM 0 HD2 TYR A 58 2.384 7.962 6.521 1.00 0.68 H new ATOM 0 HE1 TYR A 58 -0.092 6.164 10.447 1.00 0.72 H new ATOM 0 HE2 TYR A 58 0.822 9.432 7.778 1.00 0.83 H new ATOM 0 HH TYR A 58 -0.620 9.592 9.471 1.00 1.02 H new ATOM 892 N GLY A 59 4.753 2.459 6.584 1.00 0.32 N ATOM 893 CA GLY A 59 4.808 1.091 6.129 1.00 0.34 C ATOM 894 C GLY A 59 5.066 0.144 7.291 1.00 0.33 C ATOM 895 O GLY A 59 4.901 -1.055 7.135 1.00 0.43 O ATOM 0 H GLY A 59 5.585 3.008 6.367 1.00 0.32 H new ATOM 0 HA2 GLY A 59 3.870 0.828 5.641 1.00 0.34 H new ATOM 0 HA3 GLY A 59 5.596 0.982 5.384 1.00 0.34 H new ATOM 899 N ARG A 60 5.473 0.648 8.457 1.00 0.31 N ATOM 900 CA ARG A 60 5.919 -0.187 9.563 1.00 0.35 C ATOM 901 C ARG A 60 4.994 -0.122 10.768 1.00 0.40 C ATOM 902 O ARG A 60 5.202 -0.853 11.732 1.00 0.51 O ATOM 903 CB ARG A 60 7.330 0.268 9.938 1.00 0.37 C ATOM 904 CG ARG A 60 8.079 -0.722 10.845 1.00 0.48 C ATOM 905 CD ARG A 60 8.153 -0.191 12.283 1.00 1.27 C ATOM 906 NE ARG A 60 8.711 -1.186 13.208 1.00 1.19 N ATOM 907 CZ ARG A 60 8.796 -1.022 14.534 1.00 1.84 C ATOM 908 NH1 ARG A 60 8.373 0.112 15.094 1.00 2.80 N ATOM 909 NH2 ARG A 60 9.307 -1.987 15.300 1.00 1.84 N ATOM 0 H ARG A 60 5.501 1.648 8.657 1.00 0.31 H new ATOM 0 HA ARG A 60 5.910 -1.230 9.246 1.00 0.35 H new ATOM 0 HB2 ARG A 60 7.907 0.420 9.026 1.00 0.37 H new ATOM 0 HB3 ARG A 60 7.269 1.233 10.441 1.00 0.37 H new ATOM 0 HG2 ARG A 60 7.573 -1.687 10.834 1.00 0.48 H new ATOM 0 HG3 ARG A 60 9.086 -0.885 10.460 1.00 0.48 H new ATOM 0 HD2 ARG A 60 8.766 0.710 12.306 1.00 1.27 H new ATOM 0 HD3 ARG A 60 7.155 0.094 12.616 1.00 1.27 H new ATOM 0 HE ARG A 60 9.057 -2.061 12.814 1.00 1.19 H new ATOM 0 HH11 ARG A 60 7.985 0.854 14.512 1.00 2.80 H new ATOM 0 HH12 ARG A 60 8.438 0.237 16.104 1.00 2.80 H new ATOM 0 HH21 ARG A 60 9.635 -2.855 14.876 1.00 1.84 H new ATOM 0 HH22 ARG A 60 9.370 -1.857 16.310 1.00 1.84 H new ATOM 923 N THR A 61 4.029 0.789 10.742 1.00 0.37 N ATOM 924 CA THR A 61 3.022 0.950 11.782 1.00 0.53 C ATOM 925 C THR A 61 2.066 -0.249 11.778 1.00 0.70 C ATOM 926 O THR A 61 2.469 -1.365 12.098 1.00 1.39 O ATOM 927 CB THR A 61 2.310 2.294 11.572 1.00 0.51 C ATOM 928 OG1 THR A 61 1.946 2.412 10.227 1.00 0.70 O ATOM 929 CG2 THR A 61 3.172 3.500 11.905 1.00 0.84 C ATOM 0 H THR A 61 3.923 1.454 9.976 1.00 0.37 H new ATOM 0 HA THR A 61 3.481 0.970 12.771 1.00 0.53 H new ATOM 0 HB THR A 61 1.453 2.291 12.246 1.00 0.51 H new ATOM 0 HG1 THR A 61 1.121 2.937 10.156 1.00 0.70 H new ATOM 0 HG21 THR A 61 2.602 4.413 11.732 1.00 0.84 H new ATOM 0 HG22 THR A 61 3.475 3.453 12.951 1.00 0.84 H new ATOM 0 HG23 THR A 61 4.058 3.500 11.271 1.00 0.84 H new ATOM 937 N ASN A 62 0.783 -0.054 11.470 1.00 0.51 N ATOM 938 CA ASN A 62 -0.137 -1.179 11.412 1.00 0.52 C ATOM 939 C ASN A 62 -0.063 -1.768 10.005 1.00 0.43 C ATOM 940 O ASN A 62 0.208 -1.033 9.056 1.00 0.43 O ATOM 941 CB ASN A 62 -1.560 -0.712 11.747 1.00 0.63 C ATOM 942 CG ASN A 62 -2.410 -1.848 12.293 1.00 1.03 C ATOM 943 OD1 ASN A 62 -2.330 -2.971 11.812 1.00 2.35 O ATOM 944 ND2 ASN A 62 -3.243 -1.577 13.289 1.00 1.27 N ATOM 0 H ASN A 62 0.368 0.854 11.262 1.00 0.51 H new ATOM 0 HA ASN A 62 0.134 -1.941 12.142 1.00 0.52 H new ATOM 0 HB2 ASN A 62 -1.516 0.094 12.479 1.00 0.63 H new ATOM 0 HB3 ASN A 62 -2.029 -0.304 10.852 1.00 0.63 H new ATOM 0 HD21 ASN A 62 -3.836 -2.313 13.672 1.00 1.27 H new ATOM 0 HD22 ASN A 62 -3.290 -0.633 13.672 1.00 1.27 H new ATOM 951 N GLU A 63 -0.372 -3.052 9.828 1.00 0.46 N ATOM 952 CA GLU A 63 -0.419 -3.658 8.499 1.00 0.45 C ATOM 953 C GLU A 63 -1.439 -2.914 7.626 1.00 0.46 C ATOM 954 O GLU A 63 -1.246 -2.729 6.430 1.00 0.47 O ATOM 955 CB GLU A 63 -0.756 -5.150 8.614 1.00 0.59 C ATOM 956 CG GLU A 63 -0.514 -5.858 7.274 1.00 0.76 C ATOM 957 CD GLU A 63 -0.855 -7.348 7.291 1.00 1.66 C ATOM 958 OE1 GLU A 63 -1.291 -7.838 8.352 1.00 2.95 O ATOM 959 OE2 GLU A 63 -0.679 -7.980 6.222 1.00 2.34 O ATOM 0 H GLU A 63 -0.594 -3.693 10.590 1.00 0.46 H new ATOM 0 HA GLU A 63 0.558 -3.574 8.023 1.00 0.45 H new ATOM 0 HB2 GLU A 63 -0.144 -5.609 9.391 1.00 0.59 H new ATOM 0 HB3 GLU A 63 -1.797 -5.272 8.914 1.00 0.59 H new ATOM 0 HG2 GLU A 63 -1.108 -5.368 6.503 1.00 0.76 H new ATOM 0 HG3 GLU A 63 0.533 -5.738 6.994 1.00 0.76 H new ATOM 966 N ALA A 64 -2.524 -2.441 8.240 1.00 0.48 N ATOM 967 CA ALA A 64 -3.550 -1.671 7.554 1.00 0.47 C ATOM 968 C ALA A 64 -3.051 -0.315 7.057 1.00 0.51 C ATOM 969 O ALA A 64 -3.574 0.241 6.091 1.00 0.63 O ATOM 970 CB ALA A 64 -4.725 -1.503 8.508 1.00 0.48 C ATOM 0 H ALA A 64 -2.712 -2.585 9.232 1.00 0.48 H new ATOM 0 HA ALA A 64 -3.852 -2.214 6.658 1.00 0.47 H new ATOM 0 HB1 ALA A 64 -5.511 -0.928 8.019 1.00 0.48 H new ATOM 0 HB2 ALA A 64 -5.112 -2.484 8.785 1.00 0.48 H new ATOM 0 HB3 ALA A 64 -4.394 -0.977 9.404 1.00 0.48 H new ATOM 976 N GLU A 65 -2.069 0.270 7.737 1.00 0.46 N ATOM 977 CA GLU A 65 -1.479 1.516 7.278 1.00 0.47 C ATOM 978 C GLU A 65 -0.525 1.248 6.135 1.00 0.41 C ATOM 979 O GLU A 65 -0.609 1.936 5.129 1.00 0.43 O ATOM 980 CB GLU A 65 -0.770 2.239 8.407 1.00 0.49 C ATOM 981 CG GLU A 65 -1.778 2.502 9.518 1.00 0.59 C ATOM 982 CD GLU A 65 -1.414 3.762 10.282 1.00 0.89 C ATOM 983 OE1 GLU A 65 -0.398 3.703 11.010 1.00 2.22 O ATOM 984 OE2 GLU A 65 -2.111 4.779 10.067 1.00 1.81 O ATOM 0 H GLU A 65 -1.670 -0.098 8.601 1.00 0.46 H new ATOM 0 HA GLU A 65 -2.282 2.163 6.925 1.00 0.47 H new ATOM 0 HB2 GLU A 65 0.058 1.638 8.781 1.00 0.49 H new ATOM 0 HB3 GLU A 65 -0.346 3.177 8.049 1.00 0.49 H new ATOM 0 HG2 GLU A 65 -2.777 2.603 9.094 1.00 0.59 H new ATOM 0 HG3 GLU A 65 -1.806 1.652 10.200 1.00 0.59 H new ATOM 991 N PHE A 66 0.324 0.235 6.281 1.00 0.40 N ATOM 992 CA PHE A 66 1.206 -0.289 5.250 1.00 0.36 C ATOM 993 C PHE A 66 0.454 -0.510 3.936 1.00 0.35 C ATOM 994 O PHE A 66 0.889 -0.067 2.876 1.00 0.31 O ATOM 995 CB PHE A 66 1.827 -1.563 5.827 1.00 0.42 C ATOM 996 CG PHE A 66 2.526 -2.441 4.826 1.00 0.42 C ATOM 997 CD1 PHE A 66 3.833 -2.139 4.421 1.00 0.38 C ATOM 998 CD2 PHE A 66 1.874 -3.574 4.314 1.00 0.51 C ATOM 999 CE1 PHE A 66 4.476 -2.939 3.476 1.00 0.43 C ATOM 1000 CE2 PHE A 66 2.542 -4.411 3.409 1.00 0.56 C ATOM 1001 CZ PHE A 66 3.852 -4.099 3.000 1.00 0.53 C ATOM 0 H PHE A 66 0.418 -0.265 7.165 1.00 0.40 H new ATOM 0 HA PHE A 66 1.996 0.415 4.991 1.00 0.36 H new ATOM 0 HB2 PHE A 66 2.540 -1.282 6.602 1.00 0.42 H new ATOM 0 HB3 PHE A 66 1.042 -2.144 6.312 1.00 0.42 H new ATOM 0 HD1 PHE A 66 4.344 -1.285 4.841 1.00 0.38 H new ATOM 0 HD2 PHE A 66 0.862 -3.800 4.616 1.00 0.51 H new ATOM 0 HE1 PHE A 66 5.455 -2.664 3.112 1.00 0.43 H new ATOM 0 HE2 PHE A 66 2.052 -5.294 3.026 1.00 0.56 H new ATOM 0 HZ PHE A 66 4.376 -4.754 2.319 1.00 0.53 H new ATOM 1011 N PHE A 67 -0.700 -1.167 3.985 1.00 0.42 N ATOM 1012 CA PHE A 67 -1.528 -1.378 2.809 1.00 0.44 C ATOM 1013 C PHE A 67 -2.025 -0.037 2.242 1.00 0.40 C ATOM 1014 O PHE A 67 -2.032 0.179 1.033 1.00 0.38 O ATOM 1015 CB PHE A 67 -2.687 -2.298 3.212 1.00 0.55 C ATOM 1016 CG PHE A 67 -3.622 -2.650 2.077 1.00 0.56 C ATOM 1017 CD1 PHE A 67 -4.701 -1.802 1.777 1.00 0.50 C ATOM 1018 CD2 PHE A 67 -3.423 -3.827 1.333 1.00 0.74 C ATOM 1019 CE1 PHE A 67 -5.573 -2.124 0.722 1.00 0.53 C ATOM 1020 CE2 PHE A 67 -4.306 -4.159 0.291 1.00 0.81 C ATOM 1021 CZ PHE A 67 -5.378 -3.304 -0.018 1.00 0.68 C ATOM 0 H PHE A 67 -1.085 -1.567 4.841 1.00 0.42 H new ATOM 0 HA PHE A 67 -0.952 -1.850 2.013 1.00 0.44 H new ATOM 0 HB2 PHE A 67 -2.278 -3.218 3.629 1.00 0.55 H new ATOM 0 HB3 PHE A 67 -3.260 -1.816 4.004 1.00 0.55 H new ATOM 0 HD1 PHE A 67 -4.861 -0.904 2.356 1.00 0.50 H new ATOM 0 HD2 PHE A 67 -2.591 -4.476 1.563 1.00 0.74 H new ATOM 0 HE1 PHE A 67 -6.393 -1.465 0.480 1.00 0.53 H new ATOM 0 HE2 PHE A 67 -4.161 -5.070 -0.271 1.00 0.81 H new ATOM 0 HZ PHE A 67 -6.052 -3.553 -0.824 1.00 0.68 H new ATOM 1031 N ALA A 68 -2.474 0.874 3.108 1.00 0.43 N ATOM 1032 CA ALA A 68 -3.087 2.136 2.709 1.00 0.43 C ATOM 1033 C ALA A 68 -2.099 3.085 2.008 1.00 0.40 C ATOM 1034 O ALA A 68 -2.371 3.603 0.925 1.00 0.39 O ATOM 1035 CB ALA A 68 -3.695 2.762 3.963 1.00 0.47 C ATOM 0 H ALA A 68 -2.420 0.751 4.119 1.00 0.43 H new ATOM 0 HA ALA A 68 -3.861 1.948 1.965 1.00 0.43 H new ATOM 0 HB1 ALA A 68 -4.165 3.711 3.705 1.00 0.47 H new ATOM 0 HB2 ALA A 68 -4.444 2.088 4.380 1.00 0.47 H new ATOM 0 HB3 ALA A 68 -2.911 2.934 4.701 1.00 0.47 H new ATOM 1041 N GLU A 69 -0.948 3.354 2.620 1.00 0.43 N ATOM 1042 CA GLU A 69 0.149 4.068 1.975 1.00 0.39 C ATOM 1043 C GLU A 69 0.598 3.350 0.706 1.00 0.36 C ATOM 1044 O GLU A 69 0.811 4.012 -0.310 1.00 0.31 O ATOM 1045 CB GLU A 69 1.297 4.336 2.964 1.00 0.56 C ATOM 1046 CG GLU A 69 1.956 3.076 3.546 1.00 1.14 C ATOM 1047 CD GLU A 69 3.188 2.578 2.793 1.00 2.60 C ATOM 1048 OE1 GLU A 69 3.411 3.037 1.651 1.00 3.06 O ATOM 1049 OE2 GLU A 69 3.913 1.761 3.400 1.00 4.00 O ATOM 0 H GLU A 69 -0.750 3.081 3.583 1.00 0.43 H new ATOM 0 HA GLU A 69 -0.211 5.047 1.660 1.00 0.39 H new ATOM 0 HB2 GLU A 69 2.061 4.928 2.460 1.00 0.56 H new ATOM 0 HB3 GLU A 69 0.915 4.942 3.786 1.00 0.56 H new ATOM 0 HG2 GLU A 69 2.239 3.278 4.579 1.00 1.14 H new ATOM 0 HG3 GLU A 69 1.216 2.276 3.568 1.00 1.14 H new ATOM 1056 N ALA A 70 0.657 2.016 0.713 1.00 0.40 N ATOM 1057 CA ALA A 70 1.009 1.294 -0.495 1.00 0.41 C ATOM 1058 C ALA A 70 0.050 1.660 -1.629 1.00 0.39 C ATOM 1059 O ALA A 70 0.521 1.929 -2.725 1.00 0.41 O ATOM 1060 CB ALA A 70 1.076 -0.213 -0.250 1.00 0.48 C ATOM 0 H ALA A 70 0.469 1.431 1.527 1.00 0.40 H new ATOM 0 HA ALA A 70 2.011 1.596 -0.800 1.00 0.41 H new ATOM 0 HB1 ALA A 70 1.342 -0.721 -1.177 1.00 0.48 H new ATOM 0 HB2 ALA A 70 1.829 -0.425 0.509 1.00 0.48 H new ATOM 0 HB3 ALA A 70 0.105 -0.569 0.093 1.00 0.48 H new ATOM 1066 N PHE A 71 -1.265 1.732 -1.389 1.00 0.38 N ATOM 1067 CA PHE A 71 -2.241 2.207 -2.375 1.00 0.38 C ATOM 1068 C PHE A 71 -1.897 3.606 -2.880 1.00 0.34 C ATOM 1069 O PHE A 71 -1.876 3.822 -4.094 1.00 0.35 O ATOM 1070 CB PHE A 71 -3.662 2.147 -1.800 1.00 0.43 C ATOM 1071 CG PHE A 71 -4.727 2.704 -2.726 1.00 1.01 C ATOM 1072 CD1 PHE A 71 -5.341 1.874 -3.681 1.00 1.75 C ATOM 1073 CD2 PHE A 71 -5.099 4.059 -2.636 1.00 2.38 C ATOM 1074 CE1 PHE A 71 -6.322 2.398 -4.541 1.00 2.30 C ATOM 1075 CE2 PHE A 71 -6.078 4.583 -3.496 1.00 3.07 C ATOM 1076 CZ PHE A 71 -6.690 3.751 -4.451 1.00 2.64 C ATOM 0 H PHE A 71 -1.683 1.460 -0.499 1.00 0.38 H new ATOM 0 HA PHE A 71 -2.198 1.541 -3.237 1.00 0.38 H new ATOM 0 HB2 PHE A 71 -3.905 1.110 -1.566 1.00 0.43 H new ATOM 0 HB3 PHE A 71 -3.686 2.700 -0.861 1.00 0.43 H new ATOM 0 HD1 PHE A 71 -5.059 0.834 -3.754 1.00 1.75 H new ATOM 0 HD2 PHE A 71 -4.630 4.698 -1.903 1.00 2.38 H new ATOM 0 HE1 PHE A 71 -6.794 1.759 -5.273 1.00 2.30 H new ATOM 0 HE2 PHE A 71 -6.360 5.623 -3.424 1.00 3.07 H new ATOM 0 HZ PHE A 71 -7.442 4.152 -5.114 1.00 2.64 H new ATOM 1086 N ARG A 72 -1.637 4.564 -1.983 1.00 0.30 N ATOM 1087 CA ARG A 72 -1.247 5.919 -2.382 1.00 0.27 C ATOM 1088 C ARG A 72 -0.138 5.853 -3.439 1.00 0.27 C ATOM 1089 O ARG A 72 -0.293 6.360 -4.549 1.00 0.35 O ATOM 1090 CB ARG A 72 -0.850 6.736 -1.140 1.00 0.29 C ATOM 1091 CG ARG A 72 -0.165 8.072 -1.468 1.00 0.38 C ATOM 1092 CD ARG A 72 0.193 8.787 -0.162 1.00 0.53 C ATOM 1093 NE ARG A 72 1.109 9.918 -0.370 1.00 1.20 N ATOM 1094 CZ ARG A 72 1.632 10.658 0.616 1.00 1.52 C ATOM 1095 NH1 ARG A 72 1.320 10.419 1.888 1.00 2.10 N ATOM 1096 NH2 ARG A 72 2.415 11.689 0.330 1.00 2.37 N ATOM 0 H ARG A 72 -1.690 4.424 -0.974 1.00 0.30 H new ATOM 0 HA ARG A 72 -2.090 6.434 -2.842 1.00 0.27 H new ATOM 0 HB2 ARG A 72 -1.742 6.932 -0.546 1.00 0.29 H new ATOM 0 HB3 ARG A 72 -0.181 6.138 -0.522 1.00 0.29 H new ATOM 0 HG2 ARG A 72 0.734 7.898 -2.060 1.00 0.38 H new ATOM 0 HG3 ARG A 72 -0.827 8.696 -2.069 1.00 0.38 H new ATOM 0 HD2 ARG A 72 -0.720 9.146 0.313 1.00 0.53 H new ATOM 0 HD3 ARG A 72 0.651 8.075 0.524 1.00 0.53 H new ATOM 0 HE ARG A 72 1.363 10.155 -1.329 1.00 1.20 H new ATOM 0 HH11 ARG A 72 0.675 9.664 2.122 1.00 2.10 H new ATOM 0 HH12 ARG A 72 1.726 10.991 2.629 1.00 2.10 H new ATOM 0 HH21 ARG A 72 2.620 11.920 -0.642 1.00 2.37 H new ATOM 0 HH22 ARG A 72 2.813 12.252 1.082 1.00 2.37 H new ATOM 1110 N LEU A 73 0.967 5.205 -3.092 1.00 0.24 N ATOM 1111 CA LEU A 73 2.156 5.096 -3.925 1.00 0.25 C ATOM 1112 C LEU A 73 1.886 4.254 -5.166 1.00 0.35 C ATOM 1113 O LEU A 73 2.523 4.453 -6.196 1.00 0.52 O ATOM 1114 CB LEU A 73 3.291 4.509 -3.102 1.00 0.24 C ATOM 1115 CG LEU A 73 3.828 5.354 -1.920 1.00 0.26 C ATOM 1116 CD1 LEU A 73 5.243 5.881 -2.195 1.00 0.34 C ATOM 1117 CD2 LEU A 73 2.998 6.566 -1.499 1.00 0.32 C ATOM 0 H LEU A 73 1.062 4.727 -2.196 1.00 0.24 H new ATOM 0 HA LEU A 73 2.440 6.090 -4.269 1.00 0.25 H new ATOM 0 HB2 LEU A 73 2.958 3.550 -2.706 1.00 0.24 H new ATOM 0 HB3 LEU A 73 4.124 4.304 -3.775 1.00 0.24 H new ATOM 0 HG LEU A 73 3.789 4.631 -1.105 1.00 0.26 H new ATOM 0 HD11 LEU A 73 5.584 6.469 -1.343 1.00 0.34 H new ATOM 0 HD12 LEU A 73 5.920 5.041 -2.351 1.00 0.34 H new ATOM 0 HD13 LEU A 73 5.231 6.508 -3.087 1.00 0.34 H new ATOM 0 HD21 LEU A 73 3.485 7.068 -0.663 1.00 0.32 H new ATOM 0 HD22 LEU A 73 2.912 7.257 -2.337 1.00 0.32 H new ATOM 0 HD23 LEU A 73 2.004 6.238 -1.196 1.00 0.32 H new ATOM 1129 N MET A 74 0.939 3.322 -5.089 1.00 0.37 N ATOM 1130 CA MET A 74 0.588 2.461 -6.207 1.00 0.51 C ATOM 1131 C MET A 74 0.060 3.301 -7.360 1.00 0.49 C ATOM 1132 O MET A 74 0.308 2.991 -8.524 1.00 0.59 O ATOM 1133 CB MET A 74 -0.454 1.402 -5.803 1.00 0.67 C ATOM 1134 CG MET A 74 -0.277 0.125 -6.628 1.00 0.89 C ATOM 1135 SD MET A 74 -1.717 -0.450 -7.565 1.00 1.70 S ATOM 1136 CE MET A 74 -1.691 0.735 -8.934 1.00 2.40 C ATOM 0 H MET A 74 0.394 3.145 -4.245 1.00 0.37 H new ATOM 0 HA MET A 74 1.489 1.935 -6.522 1.00 0.51 H new ATOM 0 HB2 MET A 74 -0.354 1.172 -4.742 1.00 0.67 H new ATOM 0 HB3 MET A 74 -1.459 1.799 -5.949 1.00 0.67 H new ATOM 0 HG2 MET A 74 0.542 0.284 -7.329 1.00 0.89 H new ATOM 0 HG3 MET A 74 0.031 -0.675 -5.954 1.00 0.89 H new ATOM 0 HE1 MET A 74 -2.387 0.412 -9.708 1.00 2.40 H new ATOM 0 HE2 MET A 74 -1.985 1.719 -8.569 1.00 2.40 H new ATOM 0 HE3 MET A 74 -0.685 0.788 -9.350 1.00 2.40 H new ATOM 1146 N HIS A 75 -0.714 4.345 -7.044 1.00 0.45 N ATOM 1147 CA HIS A 75 -1.353 5.145 -8.074 1.00 0.56 C ATOM 1148 C HIS A 75 -0.483 6.320 -8.489 1.00 0.59 C ATOM 1149 O HIS A 75 -0.559 6.653 -9.668 1.00 1.01 O ATOM 1150 CB HIS A 75 -2.771 5.586 -7.689 1.00 0.61 C ATOM 1151 CG HIS A 75 -2.836 6.664 -6.640 1.00 0.56 C ATOM 1152 ND1 HIS A 75 -2.580 8.014 -6.837 1.00 0.60 N ATOM 1153 CD2 HIS A 75 -3.130 6.460 -5.325 1.00 0.77 C ATOM 1154 CE1 HIS A 75 -2.682 8.622 -5.638 1.00 0.80 C ATOM 1155 NE2 HIS A 75 -3.031 7.700 -4.720 1.00 0.89 N ATOM 0 H HIS A 75 -0.907 4.648 -6.089 1.00 0.45 H new ATOM 0 HA HIS A 75 -1.465 4.499 -8.945 1.00 0.56 H new ATOM 0 HB2 HIS A 75 -3.282 5.939 -8.585 1.00 0.61 H new ATOM 0 HB3 HIS A 75 -3.322 4.716 -7.330 1.00 0.61 H new ATOM 0 HD1 HIS A 75 -2.356 8.463 -7.725 1.00 0.60 H new ATOM 0 HD2 HIS A 75 -3.387 5.523 -4.853 1.00 0.77 H new ATOM 0 HE1 HIS A 75 -2.513 9.671 -5.446 1.00 0.80 H new ATOM 1164 N SER A 76 0.250 6.948 -7.549 1.00 0.48 N ATOM 1165 CA SER A 76 1.069 8.154 -7.687 1.00 0.55 C ATOM 1166 C SER A 76 1.195 8.674 -9.112 1.00 0.63 C ATOM 1167 O SER A 76 1.726 8.018 -10.002 1.00 0.78 O ATOM 1168 CB SER A 76 2.439 7.942 -7.046 1.00 0.72 C ATOM 1169 OG SER A 76 2.288 8.020 -5.647 1.00 1.01 O ATOM 0 H SER A 76 0.283 6.589 -6.595 1.00 0.48 H new ATOM 0 HA SER A 76 0.536 8.940 -7.152 1.00 0.55 H new ATOM 0 HB2 SER A 76 2.846 6.972 -7.331 1.00 0.72 H new ATOM 0 HB3 SER A 76 3.143 8.698 -7.395 1.00 0.72 H new ATOM 0 HG SER A 76 3.158 7.885 -5.216 1.00 1.01 H new ATOM 1175 N THR A 77 0.707 9.898 -9.294 1.00 0.64 N ATOM 1176 CA THR A 77 0.793 10.659 -10.527 1.00 0.73 C ATOM 1177 C THR A 77 2.213 10.582 -11.079 1.00 0.84 C ATOM 1178 O THR A 77 2.415 10.280 -12.255 1.00 0.97 O ATOM 1179 CB THR A 77 0.375 12.102 -10.214 1.00 0.84 C ATOM 1180 OG1 THR A 77 0.948 12.480 -8.976 1.00 0.94 O ATOM 1181 CG2 THR A 77 -1.145 12.199 -10.070 1.00 0.93 C ATOM 0 H THR A 77 0.222 10.403 -8.553 1.00 0.64 H new ATOM 0 HA THR A 77 0.130 10.255 -11.292 1.00 0.73 H new ATOM 0 HB THR A 77 0.710 12.749 -11.025 1.00 0.84 H new ATOM 0 HG1 THR A 77 0.690 13.401 -8.764 1.00 0.94 H new ATOM 0 HG21 THR A 77 -1.424 13.229 -9.848 1.00 0.93 H new ATOM 0 HG22 THR A 77 -1.619 11.887 -11.000 1.00 0.93 H new ATOM 0 HG23 THR A 77 -1.476 11.551 -9.259 1.00 0.93 H new ATOM 1189 N ASP A 78 3.200 10.802 -10.211 1.00 0.86 N ATOM 1190 CA ASP A 78 4.582 10.539 -10.567 1.00 0.96 C ATOM 1191 C ASP A 78 4.815 9.032 -10.673 1.00 0.90 C ATOM 1192 O ASP A 78 4.763 8.289 -9.689 1.00 0.88 O ATOM 1193 CB ASP A 78 5.545 11.178 -9.573 1.00 1.04 C ATOM 1194 CG ASP A 78 6.957 10.722 -9.920 1.00 1.19 C ATOM 1195 OD1 ASP A 78 7.223 10.557 -11.133 1.00 2.39 O ATOM 1196 OD2 ASP A 78 7.715 10.413 -8.980 1.00 1.62 O ATOM 0 H ASP A 78 3.064 11.159 -9.265 1.00 0.86 H new ATOM 0 HA ASP A 78 4.779 10.991 -11.539 1.00 0.96 H new ATOM 0 HB2 ASP A 78 5.474 12.265 -9.619 1.00 1.04 H new ATOM 0 HB3 ASP A 78 5.290 10.885 -8.554 1.00 1.04 H new ATOM 1201 N HIS A 79 5.107 8.575 -11.890 1.00 0.93 N ATOM 1202 CA HIS A 79 5.417 7.178 -12.133 1.00 0.95 C ATOM 1203 C HIS A 79 6.680 6.758 -11.394 1.00 0.93 C ATOM 1204 O HIS A 79 6.793 5.589 -11.033 1.00 0.88 O ATOM 1205 CB HIS A 79 5.508 6.880 -13.633 1.00 1.24 C ATOM 1206 CG HIS A 79 4.159 6.767 -14.306 1.00 2.99 C ATOM 1207 ND1 HIS A 79 3.879 5.980 -15.409 1.00 4.52 N ATOM 1208 CD2 HIS A 79 3.002 7.395 -13.927 1.00 4.41 C ATOM 1209 CE1 HIS A 79 2.572 6.134 -15.697 1.00 6.05 C ATOM 1210 NE2 HIS A 79 2.020 6.990 -14.811 1.00 6.10 N ATOM 0 H HIS A 79 5.134 9.161 -12.724 1.00 0.93 H new ATOM 0 HA HIS A 79 4.596 6.580 -11.737 1.00 0.95 H new ATOM 0 HB2 HIS A 79 6.083 7.669 -14.118 1.00 1.24 H new ATOM 0 HB3 HIS A 79 6.057 5.950 -13.778 1.00 1.24 H new ATOM 0 HD2 HIS A 79 2.881 8.076 -13.097 1.00 4.41 H new ATOM 0 HE1 HIS A 79 2.049 5.649 -16.508 1.00 6.05 H new ATOM 0 HE2 HIS A 79 1.044 7.287 -14.797 1.00 6.10 H new ATOM 1219 N ALA A 80 7.628 7.662 -11.158 1.00 1.00 N ATOM 1220 CA ALA A 80 8.830 7.271 -10.441 1.00 1.06 C ATOM 1221 C ALA A 80 8.475 6.829 -9.028 1.00 0.91 C ATOM 1222 O ALA A 80 8.952 5.791 -8.588 1.00 0.85 O ATOM 1223 CB ALA A 80 9.836 8.406 -10.392 1.00 1.25 C ATOM 0 H ALA A 80 7.588 8.640 -11.444 1.00 1.00 H new ATOM 0 HA ALA A 80 9.286 6.438 -10.976 1.00 1.06 H new ATOM 0 HB1 ALA A 80 10.724 8.082 -9.849 1.00 1.25 H new ATOM 0 HB2 ALA A 80 10.115 8.689 -11.407 1.00 1.25 H new ATOM 0 HB3 ALA A 80 9.393 9.263 -9.885 1.00 1.25 H new ATOM 1229 N GLU A 81 7.635 7.592 -8.322 1.00 0.86 N ATOM 1230 CA GLU A 81 7.121 7.252 -7.000 1.00 0.75 C ATOM 1231 C GLU A 81 6.589 5.826 -6.978 1.00 0.61 C ATOM 1232 O GLU A 81 6.863 5.057 -6.056 1.00 0.55 O ATOM 1233 CB GLU A 81 6.079 8.288 -6.544 1.00 0.78 C ATOM 1234 CG GLU A 81 6.538 9.085 -5.315 1.00 0.91 C ATOM 1235 CD GLU A 81 7.798 9.930 -5.547 1.00 2.77 C ATOM 1236 OE1 GLU A 81 8.875 9.320 -5.730 1.00 4.23 O ATOM 1237 OE2 GLU A 81 7.706 11.172 -5.467 1.00 3.58 O ATOM 0 H GLU A 81 7.287 8.486 -8.667 1.00 0.86 H new ATOM 0 HA GLU A 81 7.938 7.289 -6.279 1.00 0.75 H new ATOM 0 HB2 GLU A 81 5.874 8.977 -7.364 1.00 0.78 H new ATOM 0 HB3 GLU A 81 5.143 7.779 -6.314 1.00 0.78 H new ATOM 0 HG2 GLU A 81 5.727 9.741 -4.998 1.00 0.91 H new ATOM 0 HG3 GLU A 81 6.725 8.391 -4.495 1.00 0.91 H new ATOM 1244 N ARG A 82 5.877 5.439 -8.033 1.00 0.59 N ATOM 1245 CA ARG A 82 5.342 4.088 -8.100 1.00 0.52 C ATOM 1246 C ARG A 82 6.493 3.089 -8.154 1.00 0.59 C ATOM 1247 O ARG A 82 6.537 2.143 -7.374 1.00 0.52 O ATOM 1248 CB ARG A 82 4.471 3.918 -9.342 1.00 0.57 C ATOM 1249 CG ARG A 82 3.261 4.841 -9.286 1.00 0.54 C ATOM 1250 CD ARG A 82 2.763 5.149 -10.698 1.00 0.57 C ATOM 1251 NE ARG A 82 1.385 4.707 -10.931 1.00 0.69 N ATOM 1252 CZ ARG A 82 1.023 3.503 -11.393 1.00 1.53 C ATOM 1253 NH1 ARG A 82 1.950 2.583 -11.674 1.00 3.16 N ATOM 1254 NH2 ARG A 82 -0.264 3.226 -11.600 1.00 1.48 N ATOM 0 H ARG A 82 5.662 6.030 -8.836 1.00 0.59 H new ATOM 0 HA ARG A 82 4.733 3.909 -7.214 1.00 0.52 H new ATOM 0 HB2 ARG A 82 5.057 4.134 -10.235 1.00 0.57 H new ATOM 0 HB3 ARG A 82 4.140 2.882 -9.421 1.00 0.57 H new ATOM 0 HG2 ARG A 82 2.465 4.374 -8.706 1.00 0.54 H new ATOM 0 HG3 ARG A 82 3.525 5.767 -8.776 1.00 0.54 H new ATOM 0 HD2 ARG A 82 2.828 6.223 -10.874 1.00 0.57 H new ATOM 0 HD3 ARG A 82 3.420 4.667 -11.422 1.00 0.57 H new ATOM 0 HE ARG A 82 0.640 5.372 -10.724 1.00 0.69 H new ATOM 0 HH11 ARG A 82 2.938 2.796 -11.537 1.00 3.16 H new ATOM 0 HH12 ARG A 82 1.670 1.667 -12.026 1.00 3.16 H new ATOM 0 HH21 ARG A 82 -0.975 3.931 -11.407 1.00 1.48 H new ATOM 0 HH22 ARG A 82 -0.538 2.309 -11.952 1.00 1.48 H new ATOM 1268 N LEU A 83 7.425 3.281 -9.090 1.00 0.75 N ATOM 1269 CA LEU A 83 8.581 2.406 -9.233 1.00 0.88 C ATOM 1270 C LEU A 83 9.529 2.480 -8.045 1.00 0.83 C ATOM 1271 O LEU A 83 10.344 1.577 -7.881 1.00 0.82 O ATOM 1272 CB LEU A 83 9.361 2.672 -10.526 1.00 1.12 C ATOM 1273 CG LEU A 83 8.753 2.032 -11.783 1.00 1.25 C ATOM 1274 CD1 LEU A 83 8.138 0.653 -11.539 1.00 1.22 C ATOM 1275 CD2 LEU A 83 7.687 2.924 -12.415 1.00 1.23 C ATOM 0 H LEU A 83 7.396 4.045 -9.765 1.00 0.75 H new ATOM 0 HA LEU A 83 8.167 1.399 -9.277 1.00 0.88 H new ATOM 0 HB2 LEU A 83 9.428 3.749 -10.679 1.00 1.12 H new ATOM 0 HB3 LEU A 83 10.379 2.303 -10.403 1.00 1.12 H new ATOM 0 HG LEU A 83 9.599 1.913 -12.460 1.00 1.25 H new ATOM 0 HD11 LEU A 83 7.730 0.266 -12.473 1.00 1.22 H new ATOM 0 HD12 LEU A 83 8.905 -0.027 -11.169 1.00 1.22 H new ATOM 0 HD13 LEU A 83 7.340 0.736 -10.801 1.00 1.22 H new ATOM 0 HD21 LEU A 83 7.282 2.435 -13.301 1.00 1.23 H new ATOM 0 HD22 LEU A 83 6.885 3.097 -11.697 1.00 1.23 H new ATOM 0 HD23 LEU A 83 8.132 3.878 -12.698 1.00 1.23 H new ATOM 1287 N LYS A 84 9.453 3.501 -7.194 1.00 0.81 N ATOM 1288 CA LYS A 84 10.181 3.453 -5.941 1.00 0.78 C ATOM 1289 C LYS A 84 9.561 2.347 -5.112 1.00 0.64 C ATOM 1290 O LYS A 84 10.280 1.448 -4.700 1.00 0.78 O ATOM 1291 CB LYS A 84 10.219 4.821 -5.253 1.00 0.87 C ATOM 1292 CG LYS A 84 11.291 5.708 -5.914 1.00 1.24 C ATOM 1293 CD LYS A 84 10.806 7.153 -5.990 1.00 0.87 C ATOM 1294 CE LYS A 84 11.797 8.120 -6.640 1.00 1.22 C ATOM 1295 NZ LYS A 84 11.176 9.457 -6.786 1.00 2.14 N ATOM 0 H LYS A 84 8.908 4.349 -7.348 1.00 0.81 H new ATOM 0 HA LYS A 84 11.234 3.220 -6.098 1.00 0.78 H new ATOM 0 HB2 LYS A 84 9.243 5.301 -5.323 1.00 0.87 H new ATOM 0 HB3 LYS A 84 10.438 4.699 -4.192 1.00 0.87 H new ATOM 0 HG2 LYS A 84 12.218 5.657 -5.343 1.00 1.24 H new ATOM 0 HG3 LYS A 84 11.513 5.338 -6.915 1.00 1.24 H new ATOM 0 HD2 LYS A 84 9.871 7.180 -6.549 1.00 0.87 H new ATOM 0 HD3 LYS A 84 10.585 7.502 -4.982 1.00 0.87 H new ATOM 0 HE2 LYS A 84 12.699 8.193 -6.032 1.00 1.22 H new ATOM 0 HE3 LYS A 84 12.100 7.742 -7.616 1.00 1.22 H new ATOM 0 HZ1 LYS A 84 11.405 9.846 -7.723 1.00 2.14 H new ATOM 0 HZ2 LYS A 84 10.144 9.373 -6.689 1.00 2.14 H new ATOM 0 HZ3 LYS A 84 11.542 10.092 -6.049 1.00 2.14 H new ATOM 1309 N VAL A 85 8.241 2.343 -4.940 1.00 0.43 N ATOM 1310 CA VAL A 85 7.588 1.238 -4.252 1.00 0.31 C ATOM 1311 C VAL A 85 7.897 -0.100 -4.903 1.00 0.40 C ATOM 1312 O VAL A 85 8.212 -1.033 -4.182 1.00 0.61 O ATOM 1313 CB VAL A 85 6.085 1.495 -4.097 1.00 0.25 C ATOM 1314 CG1 VAL A 85 5.318 0.330 -3.453 1.00 0.34 C ATOM 1315 CG2 VAL A 85 5.988 2.704 -3.177 1.00 0.39 C ATOM 0 H VAL A 85 7.614 3.080 -5.262 1.00 0.43 H new ATOM 0 HA VAL A 85 8.002 1.180 -3.245 1.00 0.31 H new ATOM 0 HB VAL A 85 5.639 1.636 -5.082 1.00 0.25 H new ATOM 0 HG11 VAL A 85 4.262 0.587 -3.378 1.00 0.34 H new ATOM 0 HG12 VAL A 85 5.431 -0.563 -4.067 1.00 0.34 H new ATOM 0 HG13 VAL A 85 5.717 0.138 -2.457 1.00 0.34 H new ATOM 0 HG21 VAL A 85 4.940 2.954 -3.015 1.00 0.39 H new ATOM 0 HG22 VAL A 85 6.458 2.473 -2.221 1.00 0.39 H new ATOM 0 HG23 VAL A 85 6.497 3.552 -3.636 1.00 0.39 H new ATOM 1325 N GLN A 86 7.821 -0.246 -6.225 1.00 0.41 N ATOM 1326 CA GLN A 86 8.029 -1.565 -6.808 1.00 0.54 C ATOM 1327 C GLN A 86 9.466 -2.054 -6.631 1.00 0.61 C ATOM 1328 O GLN A 86 9.681 -3.194 -6.240 1.00 0.67 O ATOM 1329 CB GLN A 86 7.656 -1.587 -8.302 1.00 0.75 C ATOM 1330 CG GLN A 86 6.473 -2.521 -8.566 1.00 1.10 C ATOM 1331 CD GLN A 86 6.556 -3.186 -9.936 1.00 1.37 C ATOM 1332 OE1 GLN A 86 6.731 -2.521 -10.949 1.00 1.70 O ATOM 1333 NE2 GLN A 86 6.433 -4.508 -9.991 1.00 2.21 N ATOM 0 H GLN A 86 7.625 0.503 -6.889 1.00 0.41 H new ATOM 0 HA GLN A 86 7.369 -2.244 -6.268 1.00 0.54 H new ATOM 0 HB2 GLN A 86 7.406 -0.578 -8.632 1.00 0.75 H new ATOM 0 HB3 GLN A 86 8.516 -1.911 -8.889 1.00 0.75 H new ATOM 0 HG2 GLN A 86 6.440 -3.289 -7.793 1.00 1.10 H new ATOM 0 HG3 GLN A 86 5.544 -1.956 -8.494 1.00 1.10 H new ATOM 0 HE21 GLN A 86 6.288 -5.043 -9.135 1.00 2.21 H new ATOM 0 HE22 GLN A 86 6.484 -4.988 -10.890 1.00 2.21 H new ATOM 1342 N LYS A 87 10.467 -1.241 -6.974 1.00 0.70 N ATOM 1343 CA LYS A 87 11.845 -1.719 -6.927 1.00 0.96 C ATOM 1344 C LYS A 87 12.265 -1.957 -5.480 1.00 0.73 C ATOM 1345 O LYS A 87 12.982 -2.910 -5.196 1.00 0.71 O ATOM 1346 CB LYS A 87 12.790 -0.767 -7.679 1.00 1.40 C ATOM 1347 CG LYS A 87 13.215 0.429 -6.823 1.00 1.19 C ATOM 1348 CD LYS A 87 14.057 1.430 -7.621 1.00 1.33 C ATOM 1349 CE LYS A 87 13.651 2.851 -7.228 1.00 3.15 C ATOM 1350 NZ LYS A 87 13.820 3.091 -5.775 1.00 3.96 N ATOM 0 H LYS A 87 10.353 -0.274 -7.279 1.00 0.70 H new ATOM 0 HA LYS A 87 11.911 -2.676 -7.444 1.00 0.96 H new ATOM 0 HB2 LYS A 87 13.676 -1.316 -7.998 1.00 1.40 H new ATOM 0 HB3 LYS A 87 12.296 -0.407 -8.582 1.00 1.40 H new ATOM 0 HG2 LYS A 87 12.329 0.929 -6.432 1.00 1.19 H new ATOM 0 HG3 LYS A 87 13.787 0.077 -5.964 1.00 1.19 H new ATOM 0 HD2 LYS A 87 15.117 1.273 -7.421 1.00 1.33 H new ATOM 0 HD3 LYS A 87 13.908 1.278 -8.690 1.00 1.33 H new ATOM 0 HE2 LYS A 87 14.252 3.568 -7.787 1.00 3.15 H new ATOM 0 HE3 LYS A 87 12.611 3.022 -7.506 1.00 3.15 H new ATOM 0 HZ1 LYS A 87 13.649 4.095 -5.567 1.00 3.96 H new ATOM 0 HZ2 LYS A 87 13.142 2.507 -5.245 1.00 3.96 H new ATOM 0 HZ3 LYS A 87 14.789 2.839 -5.492 1.00 3.96 H new ATOM 1364 N ASN A 88 11.828 -1.081 -4.569 1.00 0.65 N ATOM 1365 CA ASN A 88 12.080 -1.237 -3.147 1.00 0.57 C ATOM 1366 C ASN A 88 11.414 -2.523 -2.666 1.00 0.70 C ATOM 1367 O ASN A 88 12.032 -3.278 -1.925 1.00 1.34 O ATOM 1368 CB ASN A 88 11.539 -0.038 -2.351 1.00 0.66 C ATOM 1369 CG ASN A 88 12.426 1.206 -2.431 1.00 0.60 C ATOM 1370 OD1 ASN A 88 12.890 1.613 -3.499 1.00 1.21 O ATOM 1371 ND2 ASN A 88 12.689 1.838 -1.294 1.00 0.93 N ATOM 0 H ASN A 88 11.291 -0.247 -4.805 1.00 0.65 H new ATOM 0 HA ASN A 88 13.157 -1.287 -2.984 1.00 0.57 H new ATOM 0 HB2 ASN A 88 10.544 0.212 -2.720 1.00 0.66 H new ATOM 0 HB3 ASN A 88 11.428 -0.327 -1.306 1.00 0.66 H new ATOM 0 HD21 ASN A 88 13.280 2.669 -1.297 1.00 0.93 H new ATOM 0 HD22 ASN A 88 12.300 1.493 -0.417 1.00 0.93 H new ATOM 1378 N ALA A 89 10.163 -2.740 -3.081 1.00 0.32 N ATOM 1379 CA ALA A 89 9.282 -3.804 -2.636 1.00 0.41 C ATOM 1380 C ALA A 89 8.715 -4.544 -3.845 1.00 0.49 C ATOM 1381 O ALA A 89 7.595 -4.253 -4.279 1.00 0.45 O ATOM 1382 CB ALA A 89 8.121 -3.216 -1.828 1.00 0.52 C ATOM 0 H ALA A 89 9.720 -2.139 -3.776 1.00 0.32 H new ATOM 0 HA ALA A 89 9.852 -4.494 -2.013 1.00 0.41 H new ATOM 0 HB1 ALA A 89 7.464 -4.020 -1.497 1.00 0.52 H new ATOM 0 HB2 ALA A 89 8.513 -2.687 -0.959 1.00 0.52 H new ATOM 0 HB3 ALA A 89 7.559 -2.521 -2.452 1.00 0.52 H new ATOM 1388 N PRO A 90 9.430 -5.547 -4.368 1.00 0.66 N ATOM 1389 CA PRO A 90 9.026 -6.283 -5.558 1.00 0.82 C ATOM 1390 C PRO A 90 7.973 -7.356 -5.230 1.00 1.00 C ATOM 1391 O PRO A 90 8.073 -8.499 -5.668 1.00 1.85 O ATOM 1392 CB PRO A 90 10.341 -6.864 -6.094 1.00 0.87 C ATOM 1393 CG PRO A 90 11.157 -7.106 -4.825 1.00 0.82 C ATOM 1394 CD PRO A 90 10.776 -5.909 -3.956 1.00 0.70 C ATOM 0 HA PRO A 90 8.533 -5.658 -6.303 1.00 0.82 H new ATOM 0 HB2 PRO A 90 10.177 -7.787 -6.650 1.00 0.87 H new ATOM 0 HB3 PRO A 90 10.842 -6.171 -6.769 1.00 0.87 H new ATOM 0 HG2 PRO A 90 10.898 -8.052 -4.350 1.00 0.82 H new ATOM 0 HG3 PRO A 90 12.227 -7.135 -5.030 1.00 0.82 H new ATOM 0 HD2 PRO A 90 10.807 -6.166 -2.897 1.00 0.70 H new ATOM 0 HD3 PRO A 90 11.468 -5.080 -4.103 1.00 0.70 H new ATOM 1402 N LYS A 91 6.949 -7.000 -4.448 1.00 0.62 N ATOM 1403 CA LYS A 91 5.835 -7.855 -4.078 1.00 0.63 C ATOM 1404 C LYS A 91 4.651 -7.021 -3.592 1.00 0.56 C ATOM 1405 O LYS A 91 3.560 -7.157 -4.136 1.00 0.55 O ATOM 1406 CB LYS A 91 6.300 -8.910 -3.064 1.00 0.72 C ATOM 1407 CG LYS A 91 7.062 -8.343 -1.854 1.00 1.24 C ATOM 1408 CD LYS A 91 8.076 -9.378 -1.360 1.00 1.24 C ATOM 1409 CE LYS A 91 8.756 -8.827 -0.107 1.00 2.32 C ATOM 1410 NZ LYS A 91 9.895 -9.638 0.375 1.00 2.61 N ATOM 0 H LYS A 91 6.878 -6.067 -4.042 1.00 0.62 H new ATOM 0 HA LYS A 91 5.478 -8.397 -4.954 1.00 0.63 H new ATOM 0 HB2 LYS A 91 5.429 -9.458 -2.704 1.00 0.72 H new ATOM 0 HB3 LYS A 91 6.940 -9.629 -3.575 1.00 0.72 H new ATOM 0 HG2 LYS A 91 7.573 -7.421 -2.132 1.00 1.24 H new ATOM 0 HG3 LYS A 91 6.364 -8.092 -1.056 1.00 1.24 H new ATOM 0 HD2 LYS A 91 7.577 -10.321 -1.137 1.00 1.24 H new ATOM 0 HD3 LYS A 91 8.816 -9.584 -2.134 1.00 1.24 H new ATOM 0 HE2 LYS A 91 9.107 -7.816 -0.313 1.00 2.32 H new ATOM 0 HE3 LYS A 91 8.016 -8.751 0.690 1.00 2.32 H new ATOM 0 HZ1 LYS A 91 10.050 -9.452 1.386 1.00 2.61 H new ATOM 0 HZ2 LYS A 91 9.686 -10.647 0.237 1.00 2.61 H new ATOM 0 HZ3 LYS A 91 10.751 -9.386 -0.159 1.00 2.61 H new ATOM 1424 N THR A 92 4.848 -6.130 -2.617 1.00 0.55 N ATOM 1425 CA THR A 92 3.783 -5.305 -2.045 1.00 0.54 C ATOM 1426 C THR A 92 2.973 -4.599 -3.125 1.00 0.61 C ATOM 1427 O THR A 92 1.745 -4.631 -3.109 1.00 0.66 O ATOM 1428 CB THR A 92 4.398 -4.283 -1.083 1.00 0.48 C ATOM 1429 OG1 THR A 92 5.408 -4.937 -0.353 1.00 0.45 O ATOM 1430 CG2 THR A 92 3.375 -3.718 -0.094 1.00 0.53 C ATOM 0 H THR A 92 5.762 -5.960 -2.198 1.00 0.55 H new ATOM 0 HA THR A 92 3.097 -5.956 -1.503 1.00 0.54 H new ATOM 0 HB THR A 92 4.783 -3.449 -1.670 1.00 0.48 H new ATOM 0 HG1 THR A 92 5.051 -5.225 0.513 1.00 0.45 H new ATOM 0 HG21 THR A 92 3.863 -2.999 0.564 1.00 0.53 H new ATOM 0 HG22 THR A 92 2.574 -3.222 -0.642 1.00 0.53 H new ATOM 0 HG23 THR A 92 2.958 -4.530 0.502 1.00 0.53 H new ATOM 1438 N PHE A 93 3.653 -3.980 -4.092 1.00 0.61 N ATOM 1439 CA PHE A 93 2.954 -3.300 -5.180 1.00 0.69 C ATOM 1440 C PHE A 93 2.038 -4.258 -5.916 1.00 0.75 C ATOM 1441 O PHE A 93 0.870 -3.973 -6.166 1.00 0.81 O ATOM 1442 CB PHE A 93 3.977 -2.744 -6.165 1.00 0.69 C ATOM 1443 CG PHE A 93 3.453 -1.652 -7.078 1.00 0.81 C ATOM 1444 CD1 PHE A 93 2.649 -1.966 -8.189 1.00 1.99 C ATOM 1445 CD2 PHE A 93 3.823 -0.315 -6.845 1.00 2.28 C ATOM 1446 CE1 PHE A 93 2.208 -0.947 -9.053 1.00 2.03 C ATOM 1447 CE2 PHE A 93 3.387 0.700 -7.707 1.00 2.39 C ATOM 1448 CZ PHE A 93 2.576 0.388 -8.811 1.00 1.13 C ATOM 0 H PHE A 93 4.671 -3.936 -4.143 1.00 0.61 H new ATOM 0 HA PHE A 93 2.355 -2.495 -4.755 1.00 0.69 H new ATOM 0 HB2 PHE A 93 4.825 -2.353 -5.604 1.00 0.69 H new ATOM 0 HB3 PHE A 93 4.351 -3.563 -6.779 1.00 0.69 H new ATOM 0 HD1 PHE A 93 2.370 -2.992 -8.379 1.00 1.99 H new ATOM 0 HD2 PHE A 93 4.446 -0.070 -5.998 1.00 2.28 H new ATOM 0 HE1 PHE A 93 1.587 -1.190 -9.902 1.00 2.03 H new ATOM 0 HE2 PHE A 93 3.675 1.724 -7.522 1.00 2.39 H new ATOM 0 HZ PHE A 93 2.236 1.172 -9.472 1.00 1.13 H new ATOM 1458 N GLN A 94 2.609 -5.402 -6.280 1.00 0.75 N ATOM 1459 CA GLN A 94 1.895 -6.427 -7.009 1.00 0.79 C ATOM 1460 C GLN A 94 0.685 -6.914 -6.214 1.00 0.77 C ATOM 1461 O GLN A 94 -0.281 -7.381 -6.805 1.00 0.84 O ATOM 1462 CB GLN A 94 2.842 -7.583 -7.364 1.00 0.77 C ATOM 1463 CG GLN A 94 2.914 -7.762 -8.882 1.00 1.16 C ATOM 1464 CD GLN A 94 3.988 -8.775 -9.259 1.00 1.41 C ATOM 1465 OE1 GLN A 94 5.174 -8.507 -9.106 1.00 2.04 O ATOM 1466 NE2 GLN A 94 3.606 -9.945 -9.755 1.00 1.45 N ATOM 0 H GLN A 94 3.580 -5.638 -6.075 1.00 0.75 H new ATOM 0 HA GLN A 94 1.522 -6.001 -7.940 1.00 0.79 H new ATOM 0 HB2 GLN A 94 3.837 -7.382 -6.967 1.00 0.77 H new ATOM 0 HB3 GLN A 94 2.493 -8.505 -6.898 1.00 0.77 H new ATOM 0 HG2 GLN A 94 1.947 -8.094 -9.259 1.00 1.16 H new ATOM 0 HG3 GLN A 94 3.129 -6.804 -9.355 1.00 1.16 H new ATOM 0 HE21 GLN A 94 2.614 -10.149 -9.875 1.00 1.45 H new ATOM 0 HE22 GLN A 94 4.305 -10.641 -10.017 1.00 1.45 H new ATOM 1475 N PHE A 95 0.730 -6.809 -4.886 1.00 0.73 N ATOM 1476 CA PHE A 95 -0.331 -7.267 -4.008 1.00 0.75 C ATOM 1477 C PHE A 95 -1.586 -6.419 -4.209 1.00 0.85 C ATOM 1478 O PHE A 95 -2.649 -6.935 -4.546 1.00 0.93 O ATOM 1479 CB PHE A 95 0.178 -7.216 -2.564 1.00 0.71 C ATOM 1480 CG PHE A 95 -0.589 -8.105 -1.622 1.00 0.77 C ATOM 1481 CD1 PHE A 95 -1.928 -7.818 -1.316 1.00 0.89 C ATOM 1482 CD2 PHE A 95 0.042 -9.222 -1.052 1.00 0.84 C ATOM 1483 CE1 PHE A 95 -2.641 -8.666 -0.455 1.00 1.00 C ATOM 1484 CE2 PHE A 95 -0.658 -10.038 -0.152 1.00 1.00 C ATOM 1485 CZ PHE A 95 -2.006 -9.769 0.141 1.00 1.05 C ATOM 0 H PHE A 95 1.519 -6.396 -4.389 1.00 0.73 H new ATOM 0 HA PHE A 95 -0.606 -8.295 -4.242 1.00 0.75 H new ATOM 0 HB2 PHE A 95 1.229 -7.505 -2.548 1.00 0.71 H new ATOM 0 HB3 PHE A 95 0.124 -6.188 -2.205 1.00 0.71 H new ATOM 0 HD1 PHE A 95 -2.407 -6.949 -1.741 1.00 0.89 H new ATOM 0 HD2 PHE A 95 1.066 -9.453 -1.307 1.00 0.84 H new ATOM 0 HE1 PHE A 95 -3.683 -8.470 -0.249 1.00 1.00 H new ATOM 0 HE2 PHE A 95 -0.161 -10.874 0.317 1.00 1.00 H new ATOM 0 HZ PHE A 95 -2.551 -10.407 0.821 1.00 1.05 H new ATOM 1495 N ILE A 96 -1.473 -5.105 -4.004 1.00 0.89 N ATOM 1496 CA ILE A 96 -2.570 -4.178 -4.252 1.00 0.99 C ATOM 1497 C ILE A 96 -3.036 -4.346 -5.697 1.00 1.05 C ATOM 1498 O ILE A 96 -4.237 -4.370 -5.954 1.00 1.18 O ATOM 1499 CB ILE A 96 -2.147 -2.728 -3.940 1.00 0.98 C ATOM 1500 CG1 ILE A 96 -2.015 -2.469 -2.427 1.00 1.10 C ATOM 1501 CG2 ILE A 96 -3.183 -1.711 -4.416 1.00 1.03 C ATOM 1502 CD1 ILE A 96 -0.677 -2.919 -1.866 1.00 0.91 C ATOM 0 H ILE A 96 -0.621 -4.659 -3.663 1.00 0.89 H new ATOM 0 HA ILE A 96 -3.405 -4.403 -3.589 1.00 0.99 H new ATOM 0 HB ILE A 96 -1.194 -2.611 -4.455 1.00 0.98 H new ATOM 0 HG12 ILE A 96 -2.145 -1.404 -2.233 1.00 1.10 H new ATOM 0 HG13 ILE A 96 -2.817 -2.989 -1.903 1.00 1.10 H new ATOM 0 HG21 ILE A 96 -2.842 -0.704 -4.175 1.00 1.03 H new ATOM 0 HG22 ILE A 96 -3.313 -1.801 -5.494 1.00 1.03 H new ATOM 0 HG23 ILE A 96 -4.134 -1.901 -3.919 1.00 1.03 H new ATOM 0 HD11 ILE A 96 -0.642 -2.711 -0.797 1.00 0.91 H new ATOM 0 HD12 ILE A 96 -0.554 -3.989 -2.032 1.00 0.91 H new ATOM 0 HD13 ILE A 96 0.127 -2.380 -2.367 1.00 0.91 H new ATOM 1514 N ASN A 97 -2.095 -4.474 -6.634 1.00 1.01 N ATOM 1515 CA ASN A 97 -2.425 -4.637 -8.044 1.00 1.08 C ATOM 1516 C ASN A 97 -3.355 -5.841 -8.261 1.00 1.21 C ATOM 1517 O ASN A 97 -4.344 -5.751 -8.981 1.00 1.52 O ATOM 1518 CB ASN A 97 -1.134 -4.768 -8.863 1.00 1.07 C ATOM 1519 CG ASN A 97 -1.335 -4.397 -10.327 1.00 1.19 C ATOM 1520 OD1 ASN A 97 -2.445 -4.231 -10.810 1.00 2.31 O ATOM 1521 ND2 ASN A 97 -0.247 -4.217 -11.064 1.00 1.41 N ATOM 0 H ASN A 97 -1.094 -4.467 -6.437 1.00 1.01 H new ATOM 0 HA ASN A 97 -2.965 -3.754 -8.385 1.00 1.08 H new ATOM 0 HB2 ASN A 97 -0.366 -4.127 -8.431 1.00 1.07 H new ATOM 0 HB3 ASN A 97 -0.768 -5.793 -8.798 1.00 1.07 H new ATOM 0 HD21 ASN A 97 -0.333 -3.938 -12.041 1.00 1.41 H new ATOM 0 HD22 ASN A 97 0.676 -4.358 -10.653 1.00 1.41 H new ATOM 1528 N ASP A 98 -3.058 -6.964 -7.601 1.00 1.05 N ATOM 1529 CA ASP A 98 -3.859 -8.187 -7.647 1.00 1.13 C ATOM 1530 C ASP A 98 -5.305 -7.888 -7.234 1.00 1.20 C ATOM 1531 O ASP A 98 -6.248 -8.462 -7.774 1.00 1.40 O ATOM 1532 CB ASP A 98 -3.237 -9.264 -6.724 1.00 1.07 C ATOM 1533 CG ASP A 98 -2.767 -10.543 -7.428 1.00 1.00 C ATOM 1534 OD1 ASP A 98 -2.871 -10.623 -8.670 1.00 1.52 O ATOM 1535 OD2 ASP A 98 -2.270 -11.437 -6.702 1.00 2.27 O ATOM 0 H ASP A 98 -2.234 -7.048 -7.006 1.00 1.05 H new ATOM 0 HA ASP A 98 -3.866 -8.569 -8.668 1.00 1.13 H new ATOM 0 HB2 ASP A 98 -2.387 -8.824 -6.202 1.00 1.07 H new ATOM 0 HB3 ASP A 98 -3.971 -9.536 -5.966 1.00 1.07 H new