USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 500 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 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 13:sc= 0.658 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot -45:sc= 1.08 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.143 X(o=-0.14,f=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 CYS SG : rot 78:sc= -0.0644 USER MOD Single : A 38 TYR OH : rot -177:sc= 1.2 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.00016) USER MOD Single : A 44 MET CE :methyl 174:sc= -1.46 (180deg=-1.71) USER MOD Single : A 47 GLN : amide:sc= -0.274 K(o=-0.27,f=-2.5!) USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot -79:sc= 1.26 USER MOD Single : A 68 TYR OH : rot 30:sc= 0 USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 118 N SER A 12 -10.555 18.545 -1.144 1.00 0.00 N ATOM 119 CA SER A 12 -9.791 17.712 -0.231 1.00 0.00 C ATOM 120 C SER A 12 -10.727 16.759 0.515 1.00 0.00 C ATOM 121 O SER A 12 -10.299 15.708 0.990 1.00 0.00 O ATOM 122 CB SER A 12 -9.000 18.565 0.762 1.00 0.00 C ATOM 123 OG SER A 12 -8.853 19.909 0.313 1.00 0.00 O ATOM 0 HA SER A 12 -9.079 17.129 -0.815 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.505 18.559 1.728 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.015 18.124 0.914 1.00 0.00 H new ATOM 0 HG SER A 12 -9.463 20.072 -0.437 1.00 0.00 H new ATOM 129 N THR A 13 -11.988 17.160 0.594 1.00 0.00 N ATOM 130 CA THR A 13 -12.988 16.354 1.275 1.00 0.00 C ATOM 131 C THR A 13 -12.986 14.926 0.726 1.00 0.00 C ATOM 132 O THR A 13 -12.819 13.968 1.480 1.00 0.00 O ATOM 133 CB THR A 13 -14.339 17.058 1.132 1.00 0.00 C ATOM 134 OG1 THR A 13 -14.316 18.062 2.143 1.00 0.00 O ATOM 135 CG2 THR A 13 -15.512 16.159 1.526 1.00 0.00 C ATOM 0 H THR A 13 -12.340 18.032 0.198 1.00 0.00 H new ATOM 0 HA THR A 13 -12.764 16.260 2.338 1.00 0.00 H new ATOM 0 HB THR A 13 -14.467 17.391 0.102 1.00 0.00 H new ATOM 0 HG1 THR A 13 -15.155 18.568 2.120 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.447 16.707 1.406 1.00 0.00 H new ATOM 0 HG22 THR A 13 -15.524 15.276 0.887 1.00 0.00 H new ATOM 0 HG23 THR A 13 -15.402 15.852 2.566 1.00 0.00 H new ATOM 143 N ALA A 14 -13.172 14.828 -0.582 1.00 0.00 N ATOM 144 CA ALA A 14 -13.194 13.533 -1.240 1.00 0.00 C ATOM 145 C ALA A 14 -12.056 12.669 -0.692 1.00 0.00 C ATOM 146 O ALA A 14 -12.236 11.474 -0.461 1.00 0.00 O ATOM 147 CB ALA A 14 -13.100 13.728 -2.755 1.00 0.00 C ATOM 0 H ALA A 14 -13.309 15.625 -1.204 1.00 0.00 H new ATOM 0 HA ALA A 14 -14.131 13.014 -1.036 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -13.116 12.756 -3.249 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.946 14.324 -3.098 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.171 14.243 -2.999 1.00 0.00 H new ATOM 153 N ALA A 15 -10.911 13.306 -0.500 1.00 0.00 N ATOM 154 CA ALA A 15 -9.745 12.610 0.016 1.00 0.00 C ATOM 155 C ALA A 15 -10.044 12.098 1.426 1.00 0.00 C ATOM 156 O ALA A 15 -9.799 10.932 1.733 1.00 0.00 O ATOM 157 CB ALA A 15 -8.534 13.546 -0.020 1.00 0.00 C ATOM 0 H ALA A 15 -10.766 14.297 -0.693 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.508 11.746 -0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.659 13.024 0.367 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.345 13.858 -1.047 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.734 14.424 0.595 1.00 0.00 H new ATOM 163 N VAL A 16 -10.570 12.995 2.248 1.00 0.00 N ATOM 164 CA VAL A 16 -10.906 12.648 3.618 1.00 0.00 C ATOM 165 C VAL A 16 -11.804 11.409 3.621 1.00 0.00 C ATOM 166 O VAL A 16 -11.655 10.533 4.471 1.00 0.00 O ATOM 167 CB VAL A 16 -11.543 13.849 4.321 1.00 0.00 C ATOM 168 CG1 VAL A 16 -11.781 13.555 5.803 1.00 0.00 C ATOM 169 CG2 VAL A 16 -10.688 15.106 4.142 1.00 0.00 C ATOM 0 H VAL A 16 -10.772 13.961 1.991 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.006 12.399 4.180 1.00 0.00 H new ATOM 0 HB VAL A 16 -12.512 14.033 3.857 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -12.234 14.425 6.278 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -12.448 12.699 5.901 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.830 13.331 6.287 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -11.163 15.945 4.651 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.699 14.937 4.567 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -10.593 15.333 3.080 1.00 0.00 H new ATOM 179 N ALA A 17 -12.716 11.376 2.661 1.00 0.00 N ATOM 180 CA ALA A 17 -13.637 10.259 2.542 1.00 0.00 C ATOM 181 C ALA A 17 -12.883 9.034 2.022 1.00 0.00 C ATOM 182 O ALA A 17 -12.827 8.004 2.692 1.00 0.00 O ATOM 183 CB ALA A 17 -14.804 10.654 1.635 1.00 0.00 C ATOM 0 H ALA A 17 -12.837 12.105 1.958 1.00 0.00 H new ATOM 0 HA ALA A 17 -14.054 10.000 3.515 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -15.495 9.816 1.546 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -15.325 11.510 2.064 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -14.424 10.918 0.648 1.00 0.00 H new ATOM 189 N VAL A 18 -12.321 9.187 0.831 1.00 0.00 N ATOM 190 CA VAL A 18 -11.573 8.106 0.213 1.00 0.00 C ATOM 191 C VAL A 18 -10.555 7.558 1.215 1.00 0.00 C ATOM 192 O VAL A 18 -10.289 6.357 1.242 1.00 0.00 O ATOM 193 CB VAL A 18 -10.929 8.592 -1.088 1.00 0.00 C ATOM 194 CG1 VAL A 18 -9.482 9.030 -0.853 1.00 0.00 C ATOM 195 CG2 VAL A 18 -11.007 7.516 -2.173 1.00 0.00 C ATOM 0 H VAL A 18 -12.369 10.043 0.278 1.00 0.00 H new ATOM 0 HA VAL A 18 -12.239 7.286 -0.056 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.489 9.460 -1.436 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.048 9.371 -1.793 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.461 9.843 -0.128 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.905 8.188 -0.471 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.543 7.886 -3.087 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.483 6.621 -1.837 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -12.051 7.273 -2.370 1.00 0.00 H new ATOM 205 N LEU A 19 -10.012 8.465 2.015 1.00 0.00 N ATOM 206 CA LEU A 19 -9.029 8.087 3.016 1.00 0.00 C ATOM 207 C LEU A 19 -9.719 7.296 4.129 1.00 0.00 C ATOM 208 O LEU A 19 -9.185 6.296 4.607 1.00 0.00 O ATOM 209 CB LEU A 19 -8.274 9.320 3.516 1.00 0.00 C ATOM 210 CG LEU A 19 -7.223 9.895 2.564 1.00 0.00 C ATOM 211 CD1 LEU A 19 -6.539 11.119 3.177 1.00 0.00 C ATOM 212 CD2 LEU A 19 -6.215 8.823 2.148 1.00 0.00 C ATOM 0 H LEU A 19 -10.234 9.460 1.990 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.274 7.433 2.581 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.001 10.101 3.738 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.784 9.065 4.455 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.729 10.229 1.658 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.797 11.508 2.480 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.284 11.888 3.381 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.048 10.834 4.108 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.479 9.258 1.472 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.710 8.436 3.033 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.736 8.010 1.643 1.00 0.00 H new ATOM 224 N LYS A 20 -10.896 7.772 4.508 1.00 0.00 N ATOM 225 CA LYS A 20 -11.664 7.121 5.555 1.00 0.00 C ATOM 226 C LYS A 20 -12.004 5.694 5.120 1.00 0.00 C ATOM 227 O LYS A 20 -11.758 4.741 5.858 1.00 0.00 O ATOM 228 CB LYS A 20 -12.890 7.961 5.922 1.00 0.00 C ATOM 229 CG LYS A 20 -13.017 8.113 7.439 1.00 0.00 C ATOM 230 CD LYS A 20 -12.562 9.502 7.890 1.00 0.00 C ATOM 231 CE LYS A 20 -12.500 9.590 9.417 1.00 0.00 C ATOM 232 NZ LYS A 20 -13.234 10.781 9.898 1.00 0.00 N ATOM 0 H LYS A 20 -11.336 8.601 4.109 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.074 7.044 6.468 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -12.813 8.945 5.460 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.789 7.491 5.524 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.052 7.950 7.739 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.417 7.351 7.936 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.581 9.721 7.469 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.249 10.256 7.506 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.929 8.689 9.857 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.461 9.640 9.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.182 10.825 10.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.807 11.639 9.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.230 10.717 9.604 1.00 0.00 H new ATOM 246 N ARG A 21 -12.566 5.592 3.925 1.00 0.00 N ATOM 247 CA ARG A 21 -12.942 4.297 3.383 1.00 0.00 C ATOM 248 C ARG A 21 -11.727 3.368 3.336 1.00 0.00 C ATOM 249 O ARG A 21 -11.788 2.237 3.816 1.00 0.00 O ATOM 250 CB ARG A 21 -13.523 4.438 1.974 1.00 0.00 C ATOM 251 CG ARG A 21 -15.029 4.706 2.026 1.00 0.00 C ATOM 252 CD ARG A 21 -15.793 3.455 2.463 1.00 0.00 C ATOM 253 NE ARG A 21 -17.175 3.816 2.853 1.00 0.00 N ATOM 254 CZ ARG A 21 -18.158 2.926 3.046 1.00 0.00 C ATOM 255 NH1 ARG A 21 -17.918 1.618 2.886 1.00 0.00 N ATOM 256 NH2 ARG A 21 -19.381 3.345 3.398 1.00 0.00 N ATOM 0 H ARG A 21 -12.770 6.385 3.317 1.00 0.00 H new ATOM 0 HA ARG A 21 -13.703 3.872 4.037 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -13.023 5.253 1.450 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -13.331 3.528 1.405 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -15.233 5.522 2.719 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -15.379 5.026 1.045 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -15.814 2.729 1.650 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -15.282 2.981 3.301 1.00 0.00 H new ATOM 0 HE ARG A 21 -17.392 4.804 2.983 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -16.987 1.299 2.617 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -18.666 0.940 3.033 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -19.564 4.341 3.519 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -20.129 2.668 3.545 1.00 0.00 H new ATOM 270 N ALA A 22 -10.653 3.880 2.752 1.00 0.00 N ATOM 271 CA ALA A 22 -9.427 3.110 2.636 1.00 0.00 C ATOM 272 C ALA A 22 -9.152 2.393 3.960 1.00 0.00 C ATOM 273 O ALA A 22 -9.090 1.165 4.004 1.00 0.00 O ATOM 274 CB ALA A 22 -8.280 4.035 2.226 1.00 0.00 C ATOM 0 H ALA A 22 -10.607 4.818 2.354 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.525 2.348 1.862 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.360 3.457 2.139 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.511 4.497 1.266 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.151 4.811 2.980 1.00 0.00 H new ATOM 280 N VAL A 23 -8.996 3.190 5.007 1.00 0.00 N ATOM 281 CA VAL A 23 -8.729 2.648 6.328 1.00 0.00 C ATOM 282 C VAL A 23 -9.590 1.402 6.546 1.00 0.00 C ATOM 283 O VAL A 23 -9.069 0.326 6.838 1.00 0.00 O ATOM 284 CB VAL A 23 -8.956 3.724 7.391 1.00 0.00 C ATOM 285 CG1 VAL A 23 -8.899 3.126 8.798 1.00 0.00 C ATOM 286 CG2 VAL A 23 -7.949 4.866 7.239 1.00 0.00 C ATOM 0 H VAL A 23 -9.050 4.208 4.967 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.686 2.342 6.412 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.954 4.136 7.243 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.063 3.912 9.535 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.672 2.365 8.901 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.921 2.674 8.962 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.132 5.617 8.007 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.937 4.476 7.348 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.059 5.319 6.254 1.00 0.00 H new ATOM 296 N GLU A 24 -10.893 1.588 6.395 1.00 0.00 N ATOM 297 CA GLU A 24 -11.831 0.492 6.572 1.00 0.00 C ATOM 298 C GLU A 24 -11.365 -0.737 5.789 1.00 0.00 C ATOM 299 O GLU A 24 -11.177 -1.808 6.363 1.00 0.00 O ATOM 300 CB GLU A 24 -13.243 0.906 6.153 1.00 0.00 C ATOM 301 CG GLU A 24 -13.716 2.124 6.949 1.00 0.00 C ATOM 302 CD GLU A 24 -15.226 2.325 6.799 1.00 0.00 C ATOM 303 OE1 GLU A 24 -15.948 1.313 6.928 1.00 0.00 O ATOM 304 OE2 GLU A 24 -15.622 3.485 6.558 1.00 0.00 O ATOM 0 H GLU A 24 -11.322 2.481 6.152 1.00 0.00 H new ATOM 0 HA GLU A 24 -11.863 0.234 7.630 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -13.257 1.135 5.088 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.931 0.075 6.310 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -13.466 1.994 8.002 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -13.191 3.015 6.604 1.00 0.00 H new ATOM 311 N LEU A 25 -11.192 -0.541 4.490 1.00 0.00 N ATOM 312 CA LEU A 25 -10.752 -1.620 3.622 1.00 0.00 C ATOM 313 C LEU A 25 -9.479 -2.244 4.197 1.00 0.00 C ATOM 314 O LEU A 25 -9.337 -3.465 4.219 1.00 0.00 O ATOM 315 CB LEU A 25 -10.597 -1.121 2.184 1.00 0.00 C ATOM 316 CG LEU A 25 -11.888 -0.710 1.474 1.00 0.00 C ATOM 317 CD1 LEU A 25 -11.592 0.208 0.286 1.00 0.00 C ATOM 318 CD2 LEU A 25 -12.702 -1.937 1.061 1.00 0.00 C ATOM 0 H LEU A 25 -11.349 0.349 4.018 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.504 -2.408 3.582 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.920 -0.267 2.188 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.117 -1.905 1.598 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.497 -0.142 2.176 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.527 0.485 -0.201 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.086 1.107 0.638 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.952 -0.313 -0.426 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.614 -1.616 0.559 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.112 -2.554 0.383 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.961 -2.517 1.947 1.00 0.00 H new ATOM 330 N ASP A 26 -8.585 -1.376 4.650 1.00 0.00 N ATOM 331 CA ASP A 26 -7.329 -1.827 5.223 1.00 0.00 C ATOM 332 C ASP A 26 -7.617 -2.738 6.419 1.00 0.00 C ATOM 333 O ASP A 26 -6.860 -3.668 6.691 1.00 0.00 O ATOM 334 CB ASP A 26 -6.494 -0.645 5.720 1.00 0.00 C ATOM 335 CG ASP A 26 -5.028 -0.660 5.285 1.00 0.00 C ATOM 336 OD1 ASP A 26 -4.653 -1.627 4.587 1.00 0.00 O ATOM 337 OD2 ASP A 26 -4.315 0.296 5.659 1.00 0.00 O ATOM 0 H ASP A 26 -8.706 -0.363 4.631 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.777 -2.358 4.448 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.953 0.278 5.366 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.534 -0.624 6.809 1.00 0.00 H new ATOM 342 N ALA A 27 -8.713 -2.438 7.100 1.00 0.00 N ATOM 343 CA ALA A 27 -9.110 -3.218 8.260 1.00 0.00 C ATOM 344 C ALA A 27 -9.897 -4.446 7.798 1.00 0.00 C ATOM 345 O ALA A 27 -9.959 -5.450 8.506 1.00 0.00 O ATOM 346 CB ALA A 27 -9.914 -2.336 9.217 1.00 0.00 C ATOM 0 H ALA A 27 -9.339 -1.666 6.871 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.234 -3.573 8.802 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -10.212 -2.921 10.087 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.301 -1.494 9.538 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.803 -1.964 8.708 1.00 0.00 H new ATOM 352 N GLU A 28 -10.478 -4.325 6.614 1.00 0.00 N ATOM 353 CA GLU A 28 -11.259 -5.413 6.049 1.00 0.00 C ATOM 354 C GLU A 28 -10.344 -6.399 5.319 1.00 0.00 C ATOM 355 O GLU A 28 -10.810 -7.405 4.785 1.00 0.00 O ATOM 356 CB GLU A 28 -12.347 -4.880 5.115 1.00 0.00 C ATOM 357 CG GLU A 28 -13.355 -4.022 5.882 1.00 0.00 C ATOM 358 CD GLU A 28 -14.692 -4.750 6.032 1.00 0.00 C ATOM 359 OE1 GLU A 28 -14.662 -5.894 6.534 1.00 0.00 O ATOM 360 OE2 GLU A 28 -15.715 -4.145 5.643 1.00 0.00 O ATOM 0 H GLU A 28 -10.424 -3.491 6.030 1.00 0.00 H new ATOM 0 HA GLU A 28 -11.754 -5.941 6.864 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -11.892 -4.289 4.320 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -12.862 -5.714 4.638 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -12.956 -3.779 6.867 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -13.507 -3.078 5.359 1.00 0.00 H new ATOM 367 N SER A 29 -9.059 -6.077 5.319 1.00 0.00 N ATOM 368 CA SER A 29 -8.076 -6.922 4.664 1.00 0.00 C ATOM 369 C SER A 29 -8.108 -6.686 3.152 1.00 0.00 C ATOM 370 O SER A 29 -7.364 -7.320 2.406 1.00 0.00 O ATOM 371 CB SER A 29 -8.323 -8.399 4.976 1.00 0.00 C ATOM 372 OG SER A 29 -9.164 -9.016 4.005 1.00 0.00 O ATOM 0 H SER A 29 -8.676 -5.242 5.762 1.00 0.00 H new ATOM 0 HA SER A 29 -7.090 -6.658 5.046 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.369 -8.925 5.017 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.780 -8.490 5.962 1.00 0.00 H new ATOM 0 HG SER A 29 -9.921 -8.426 3.806 1.00 0.00 H new ATOM 378 N ARG A 30 -8.977 -5.772 2.747 1.00 0.00 N ATOM 379 CA ARG A 30 -9.115 -5.445 1.338 1.00 0.00 C ATOM 380 C ARG A 30 -8.052 -4.425 0.922 1.00 0.00 C ATOM 381 O ARG A 30 -8.381 -3.329 0.473 1.00 0.00 O ATOM 382 CB ARG A 30 -10.503 -4.874 1.039 1.00 0.00 C ATOM 383 CG ARG A 30 -11.601 -5.794 1.576 1.00 0.00 C ATOM 384 CD ARG A 30 -12.989 -5.222 1.279 1.00 0.00 C ATOM 385 NE ARG A 30 -13.791 -6.208 0.521 1.00 0.00 N ATOM 386 CZ ARG A 30 -15.053 -6.002 0.121 1.00 0.00 C ATOM 387 NH1 ARG A 30 -15.665 -4.845 0.406 1.00 0.00 N ATOM 388 NH2 ARG A 30 -15.703 -6.953 -0.563 1.00 0.00 N ATOM 0 H ARG A 30 -9.592 -5.248 3.369 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.982 -6.366 0.770 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.599 -3.886 1.490 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.624 -4.747 -0.037 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.506 -6.781 1.124 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.479 -5.922 2.652 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.494 -4.969 2.211 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.896 -4.299 0.706 1.00 0.00 H new ATOM 0 HE ARG A 30 -13.356 -7.101 0.288 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.170 -4.121 0.927 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -16.626 -4.688 0.102 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -15.237 -7.834 -0.779 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -16.664 -6.796 -0.867 1.00 0.00 H new ATOM 402 N TYR A 31 -6.800 -4.824 1.088 1.00 0.00 N ATOM 403 CA TYR A 31 -5.686 -3.959 0.736 1.00 0.00 C ATOM 404 C TYR A 31 -5.792 -3.494 -0.718 1.00 0.00 C ATOM 405 O TYR A 31 -5.588 -2.317 -1.013 1.00 0.00 O ATOM 406 CB TYR A 31 -4.425 -4.809 0.897 1.00 0.00 C ATOM 407 CG TYR A 31 -4.166 -5.272 2.332 1.00 0.00 C ATOM 408 CD1 TYR A 31 -4.258 -4.373 3.375 1.00 0.00 C ATOM 409 CD2 TYR A 31 -3.840 -6.589 2.584 1.00 0.00 C ATOM 410 CE1 TYR A 31 -4.014 -4.809 4.726 1.00 0.00 C ATOM 411 CE2 TYR A 31 -3.596 -7.025 3.934 1.00 0.00 C ATOM 412 CZ TYR A 31 -3.695 -6.114 4.939 1.00 0.00 C ATOM 413 OH TYR A 31 -3.465 -6.526 6.214 1.00 0.00 O ATOM 0 H TYR A 31 -6.532 -5.734 1.461 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.674 -3.071 1.368 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.505 -5.684 0.252 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.566 -4.235 0.551 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.513 -3.342 3.178 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.768 -7.293 1.768 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.083 -4.116 5.551 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.340 -8.053 4.144 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.249 -7.482 6.215 1.00 0.00 H new ATOM 423 N GLN A 32 -6.109 -4.442 -1.587 1.00 0.00 N ATOM 424 CA GLN A 32 -6.244 -4.145 -3.003 1.00 0.00 C ATOM 425 C GLN A 32 -7.210 -2.977 -3.210 1.00 0.00 C ATOM 426 O GLN A 32 -7.191 -2.329 -4.256 1.00 0.00 O ATOM 427 CB GLN A 32 -6.700 -5.380 -3.782 1.00 0.00 C ATOM 428 CG GLN A 32 -5.767 -5.661 -4.961 1.00 0.00 C ATOM 429 CD GLN A 32 -6.267 -4.972 -6.232 1.00 0.00 C ATOM 430 OE1 GLN A 32 -6.962 -5.551 -7.051 1.00 0.00 O ATOM 431 NE2 GLN A 32 -5.875 -3.707 -6.352 1.00 0.00 N ATOM 0 H GLN A 32 -6.276 -5.417 -1.338 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.267 -3.855 -3.388 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -6.724 -6.244 -3.118 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -7.716 -5.230 -4.146 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.762 -5.312 -4.725 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.700 -6.736 -5.128 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.293 -3.283 -5.629 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.156 -3.161 -7.167 1.00 0.00 H new ATOM 440 N GLN A 33 -8.033 -2.744 -2.198 1.00 0.00 N ATOM 441 CA GLN A 33 -9.005 -1.666 -2.256 1.00 0.00 C ATOM 442 C GLN A 33 -8.524 -0.472 -1.431 1.00 0.00 C ATOM 443 O GLN A 33 -8.553 0.665 -1.900 1.00 0.00 O ATOM 444 CB GLN A 33 -10.380 -2.142 -1.783 1.00 0.00 C ATOM 445 CG GLN A 33 -11.104 -2.913 -2.888 1.00 0.00 C ATOM 446 CD GLN A 33 -12.519 -2.370 -3.099 1.00 0.00 C ATOM 447 OE1 GLN A 33 -13.499 -2.917 -2.620 1.00 0.00 O ATOM 448 NE2 GLN A 33 -12.571 -1.268 -3.840 1.00 0.00 N ATOM 0 H GLN A 33 -8.046 -3.284 -1.333 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.104 -1.348 -3.294 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -10.266 -2.778 -0.905 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -10.981 -1.285 -1.479 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -10.540 -2.839 -3.818 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -11.151 -3.970 -2.627 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -11.712 -0.861 -4.210 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -13.470 -0.829 -4.038 1.00 0.00 H new ATOM 457 N ALA A 34 -8.091 -0.770 -0.214 1.00 0.00 N ATOM 458 CA ALA A 34 -7.604 0.265 0.681 1.00 0.00 C ATOM 459 C ALA A 34 -6.478 1.040 -0.006 1.00 0.00 C ATOM 460 O ALA A 34 -6.295 2.230 0.246 1.00 0.00 O ATOM 461 CB ALA A 34 -7.154 -0.370 1.999 1.00 0.00 C ATOM 0 H ALA A 34 -8.068 -1.714 0.172 1.00 0.00 H new ATOM 0 HA ALA A 34 -8.398 0.975 0.914 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.788 0.407 2.671 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.997 -0.883 2.462 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.356 -1.086 1.804 1.00 0.00 H new ATOM 467 N LEU A 35 -5.753 0.334 -0.861 1.00 0.00 N ATOM 468 CA LEU A 35 -4.650 0.941 -1.587 1.00 0.00 C ATOM 469 C LEU A 35 -5.201 1.972 -2.574 1.00 0.00 C ATOM 470 O LEU A 35 -4.830 3.144 -2.524 1.00 0.00 O ATOM 471 CB LEU A 35 -3.784 -0.136 -2.243 1.00 0.00 C ATOM 472 CG LEU A 35 -2.455 0.340 -2.834 1.00 0.00 C ATOM 473 CD1 LEU A 35 -2.684 1.182 -4.091 1.00 0.00 C ATOM 474 CD2 LEU A 35 -1.626 1.087 -1.787 1.00 0.00 C ATOM 0 H LEU A 35 -5.908 -0.653 -1.067 1.00 0.00 H new ATOM 0 HA LEU A 35 -3.991 1.475 -0.902 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -3.574 -0.907 -1.501 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -4.364 -0.607 -3.037 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.881 -0.537 -3.134 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.724 1.507 -4.491 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -3.205 0.585 -4.839 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.287 2.055 -3.840 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.687 1.415 -2.233 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.182 1.955 -1.434 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.417 0.424 -0.947 1.00 0.00 H new ATOM 486 N VAL A 36 -6.078 1.499 -3.447 1.00 0.00 N ATOM 487 CA VAL A 36 -6.683 2.366 -4.444 1.00 0.00 C ATOM 488 C VAL A 36 -7.240 3.615 -3.757 1.00 0.00 C ATOM 489 O VAL A 36 -6.898 4.737 -4.128 1.00 0.00 O ATOM 490 CB VAL A 36 -7.743 1.595 -5.233 1.00 0.00 C ATOM 491 CG1 VAL A 36 -8.283 2.436 -6.392 1.00 0.00 C ATOM 492 CG2 VAL A 36 -7.190 0.260 -5.735 1.00 0.00 C ATOM 0 H VAL A 36 -6.384 0.527 -3.485 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.937 2.698 -5.166 1.00 0.00 H new ATOM 0 HB VAL A 36 -8.573 1.381 -4.559 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -9.035 1.865 -6.937 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -8.733 3.348 -6.001 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -7.466 2.695 -7.065 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -7.964 -0.268 -6.293 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.334 0.442 -6.385 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -6.877 -0.347 -4.885 1.00 0.00 H new ATOM 502 N CYS A 37 -8.089 3.378 -2.767 1.00 0.00 N ATOM 503 CA CYS A 37 -8.696 4.469 -2.025 1.00 0.00 C ATOM 504 C CYS A 37 -7.580 5.383 -1.515 1.00 0.00 C ATOM 505 O CYS A 37 -7.578 6.581 -1.793 1.00 0.00 O ATOM 506 CB CYS A 37 -9.579 3.956 -0.885 1.00 0.00 C ATOM 507 SG CYS A 37 -11.013 3.046 -1.566 1.00 0.00 S ATOM 0 H CYS A 37 -8.370 2.446 -2.462 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.356 5.035 -2.682 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.001 3.303 -0.231 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.924 4.792 -0.276 1.00 0.00 H new ATOM 0 HG CYS A 37 -10.637 1.857 -1.934 1.00 0.00 H new ATOM 513 N TYR A 38 -6.658 4.783 -0.777 1.00 0.00 N ATOM 514 CA TYR A 38 -5.539 5.528 -0.226 1.00 0.00 C ATOM 515 C TYR A 38 -4.885 6.407 -1.295 1.00 0.00 C ATOM 516 O TYR A 38 -4.597 7.577 -1.049 1.00 0.00 O ATOM 517 CB TYR A 38 -4.527 4.481 0.245 1.00 0.00 C ATOM 518 CG TYR A 38 -4.704 4.057 1.704 1.00 0.00 C ATOM 519 CD1 TYR A 38 -4.991 5.003 2.668 1.00 0.00 C ATOM 520 CD2 TYR A 38 -4.576 2.729 2.057 1.00 0.00 C ATOM 521 CE1 TYR A 38 -5.158 4.604 4.041 1.00 0.00 C ATOM 522 CE2 TYR A 38 -4.742 2.330 3.431 1.00 0.00 C ATOM 523 CZ TYR A 38 -5.025 3.287 4.355 1.00 0.00 C ATOM 524 OH TYR A 38 -5.183 2.910 5.652 1.00 0.00 O ATOM 0 H TYR A 38 -6.663 3.789 -0.548 1.00 0.00 H new ATOM 0 HA TYR A 38 -5.873 6.181 0.581 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.609 3.600 -0.391 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.521 4.878 0.112 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -5.090 6.042 2.392 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.351 1.989 1.303 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -5.384 5.334 4.805 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.644 1.294 3.721 1.00 0.00 H new ATOM 0 HH TYR A 38 -5.014 1.948 5.736 1.00 0.00 H new ATOM 534 N GLN A 39 -4.671 5.809 -2.457 1.00 0.00 N ATOM 535 CA GLN A 39 -4.058 6.522 -3.564 1.00 0.00 C ATOM 536 C GLN A 39 -4.901 7.742 -3.942 1.00 0.00 C ATOM 537 O GLN A 39 -4.374 8.842 -4.096 1.00 0.00 O ATOM 538 CB GLN A 39 -3.857 5.600 -4.768 1.00 0.00 C ATOM 539 CG GLN A 39 -2.730 4.599 -4.510 1.00 0.00 C ATOM 540 CD GLN A 39 -1.368 5.205 -4.855 1.00 0.00 C ATOM 541 OE1 GLN A 39 -1.065 5.505 -5.999 1.00 0.00 O ATOM 542 NE2 GLN A 39 -0.567 5.368 -3.807 1.00 0.00 N ATOM 0 H GLN A 39 -4.911 4.838 -2.656 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.075 6.868 -3.246 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.783 5.064 -4.979 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.625 6.195 -5.651 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.742 4.295 -3.463 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.894 3.701 -5.105 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.883 5.096 -2.876 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.364 5.765 -3.933 1.00 0.00 H new ATOM 551 N GLU A 40 -6.197 7.505 -4.082 1.00 0.00 N ATOM 552 CA GLU A 40 -7.118 8.570 -4.439 1.00 0.00 C ATOM 553 C GLU A 40 -6.977 9.743 -3.467 1.00 0.00 C ATOM 554 O GLU A 40 -6.919 10.898 -3.886 1.00 0.00 O ATOM 555 CB GLU A 40 -8.560 8.059 -4.475 1.00 0.00 C ATOM 556 CG GLU A 40 -8.644 6.705 -5.183 1.00 0.00 C ATOM 557 CD GLU A 40 -9.677 6.740 -6.312 1.00 0.00 C ATOM 558 OE1 GLU A 40 -9.561 7.653 -7.158 1.00 0.00 O ATOM 559 OE2 GLU A 40 -10.558 5.853 -6.303 1.00 0.00 O ATOM 0 H GLU A 40 -6.631 6.591 -3.955 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.866 8.921 -5.440 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.942 7.966 -3.458 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.193 8.782 -4.989 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.667 6.441 -5.587 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.912 5.931 -4.464 1.00 0.00 H new ATOM 566 N GLY A 41 -6.925 9.405 -2.186 1.00 0.00 N ATOM 567 CA GLY A 41 -6.791 10.416 -1.151 1.00 0.00 C ATOM 568 C GLY A 41 -5.448 11.141 -1.263 1.00 0.00 C ATOM 569 O GLY A 41 -5.395 12.368 -1.210 1.00 0.00 O ATOM 0 H GLY A 41 -6.973 8.446 -1.842 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.605 11.136 -1.234 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.876 9.950 -0.169 1.00 0.00 H new ATOM 573 N ILE A 42 -4.396 10.350 -1.414 1.00 0.00 N ATOM 574 CA ILE A 42 -3.056 10.900 -1.533 1.00 0.00 C ATOM 575 C ILE A 42 -2.998 11.828 -2.748 1.00 0.00 C ATOM 576 O ILE A 42 -2.560 12.973 -2.639 1.00 0.00 O ATOM 577 CB ILE A 42 -2.017 9.778 -1.565 1.00 0.00 C ATOM 578 CG1 ILE A 42 -1.947 9.057 -0.218 1.00 0.00 C ATOM 579 CG2 ILE A 42 -0.650 10.310 -2.002 1.00 0.00 C ATOM 580 CD1 ILE A 42 -1.930 7.539 -0.409 1.00 0.00 C ATOM 0 H ILE A 42 -4.444 9.332 -1.457 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.812 11.503 -0.658 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.330 9.044 -2.307 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -1.052 9.370 0.320 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -2.802 9.340 0.395 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.071 9.493 -2.017 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.730 10.741 -3.000 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -0.316 11.075 -1.301 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.880 7.050 0.564 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.838 7.227 -0.925 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.060 7.257 -1.002 1.00 0.00 H new ATOM 592 N ASP A 43 -3.445 11.300 -3.878 1.00 0.00 N ATOM 593 CA ASP A 43 -3.448 12.067 -5.112 1.00 0.00 C ATOM 594 C ASP A 43 -4.219 13.371 -4.896 1.00 0.00 C ATOM 595 O ASP A 43 -3.770 14.438 -5.312 1.00 0.00 O ATOM 596 CB ASP A 43 -4.136 11.293 -6.239 1.00 0.00 C ATOM 597 CG ASP A 43 -3.202 10.792 -7.342 1.00 0.00 C ATOM 598 OD1 ASP A 43 -1.998 11.118 -7.259 1.00 0.00 O ATOM 599 OD2 ASP A 43 -3.713 10.093 -8.244 1.00 0.00 O ATOM 0 H ASP A 43 -3.808 10.351 -3.965 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.412 12.265 -5.389 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -4.656 10.438 -5.807 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -4.895 11.933 -6.689 1.00 0.00 H new ATOM 604 N MET A 44 -5.366 13.242 -4.244 1.00 0.00 N ATOM 605 CA MET A 44 -6.203 14.397 -3.967 1.00 0.00 C ATOM 606 C MET A 44 -5.500 15.368 -3.017 1.00 0.00 C ATOM 607 O MET A 44 -5.459 16.571 -3.271 1.00 0.00 O ATOM 608 CB MET A 44 -7.520 13.934 -3.342 1.00 0.00 C ATOM 609 CG MET A 44 -8.495 13.446 -4.416 1.00 0.00 C ATOM 610 SD MET A 44 -10.121 13.230 -3.711 1.00 0.00 S ATOM 611 CE MET A 44 -10.044 11.499 -3.279 1.00 0.00 C ATOM 0 H MET A 44 -5.735 12.355 -3.900 1.00 0.00 H new ATOM 0 HA MET A 44 -6.398 14.915 -4.906 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.327 13.132 -2.630 1.00 0.00 H new ATOM 0 HB3 MET A 44 -7.970 14.755 -2.783 1.00 0.00 H new ATOM 0 HG2 MET A 44 -8.537 14.165 -5.234 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.144 12.504 -4.837 1.00 0.00 H new ATOM 0 HE1 MET A 44 -10.942 11.221 -2.728 1.00 0.00 H new ATOM 0 HE2 MET A 44 -9.976 10.900 -4.187 1.00 0.00 H new ATOM 0 HE3 MET A 44 -9.167 11.318 -2.658 1.00 0.00 H new ATOM 621 N LEU A 45 -4.963 14.810 -1.942 1.00 0.00 N ATOM 622 CA LEU A 45 -4.264 15.612 -0.952 1.00 0.00 C ATOM 623 C LEU A 45 -3.087 16.326 -1.620 1.00 0.00 C ATOM 624 O LEU A 45 -2.933 17.538 -1.482 1.00 0.00 O ATOM 625 CB LEU A 45 -3.861 14.751 0.247 1.00 0.00 C ATOM 626 CG LEU A 45 -5.010 14.213 1.103 1.00 0.00 C ATOM 627 CD1 LEU A 45 -4.683 12.821 1.646 1.00 0.00 C ATOM 628 CD2 LEU A 45 -5.368 15.195 2.220 1.00 0.00 C ATOM 0 H LEU A 45 -4.998 13.812 -1.735 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.922 16.385 -0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.279 13.905 -0.118 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.202 15.339 0.886 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.891 14.112 0.469 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.516 12.462 2.251 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.516 12.136 0.815 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.784 12.872 2.260 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -6.187 14.788 2.813 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.499 15.351 2.860 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.673 16.146 1.784 1.00 0.00 H new ATOM 640 N LEU A 46 -2.287 15.543 -2.329 1.00 0.00 N ATOM 641 CA LEU A 46 -1.129 16.086 -3.019 1.00 0.00 C ATOM 642 C LEU A 46 -1.495 17.437 -3.637 1.00 0.00 C ATOM 643 O LEU A 46 -0.861 18.449 -3.344 1.00 0.00 O ATOM 644 CB LEU A 46 -0.585 15.074 -4.030 1.00 0.00 C ATOM 645 CG LEU A 46 0.610 14.238 -3.565 1.00 0.00 C ATOM 646 CD1 LEU A 46 1.196 13.430 -4.724 1.00 0.00 C ATOM 647 CD2 LEU A 46 1.663 15.116 -2.888 1.00 0.00 C ATOM 0 H LEU A 46 -2.418 14.538 -2.441 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.317 16.267 -2.315 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -1.392 14.396 -4.306 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.298 15.611 -4.934 1.00 0.00 H new ATOM 0 HG LEU A 46 0.259 13.525 -2.819 1.00 0.00 H new ATOM 0 HD11 LEU A 46 2.044 12.845 -4.368 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.434 12.760 -5.122 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.528 14.109 -5.509 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.501 14.497 -2.567 1.00 0.00 H new ATOM 0 HD22 LEU A 46 2.017 15.869 -3.592 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.223 15.609 -2.021 1.00 0.00 H new ATOM 659 N GLN A 47 -2.516 17.408 -4.480 1.00 0.00 N ATOM 660 CA GLN A 47 -2.974 18.618 -5.142 1.00 0.00 C ATOM 661 C GLN A 47 -3.378 19.669 -4.107 1.00 0.00 C ATOM 662 O GLN A 47 -3.147 20.861 -4.303 1.00 0.00 O ATOM 663 CB GLN A 47 -4.130 18.316 -6.098 1.00 0.00 C ATOM 664 CG GLN A 47 -3.734 17.247 -7.117 1.00 0.00 C ATOM 665 CD GLN A 47 -4.031 17.713 -8.544 1.00 0.00 C ATOM 666 OE1 GLN A 47 -4.699 18.707 -8.773 1.00 0.00 O ATOM 667 NE2 GLN A 47 -3.498 16.941 -9.487 1.00 0.00 N ATOM 0 H GLN A 47 -3.039 16.566 -4.720 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.151 19.018 -5.735 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -4.997 17.979 -5.530 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -4.424 19.228 -6.618 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -2.672 17.021 -7.018 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.277 16.325 -6.911 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -2.949 16.122 -9.226 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -3.639 17.168 -10.471 1.00 0.00 H new ATOM 676 N VAL A 48 -3.976 19.189 -3.026 1.00 0.00 N ATOM 677 CA VAL A 48 -4.415 20.072 -1.959 1.00 0.00 C ATOM 678 C VAL A 48 -3.196 20.750 -1.330 1.00 0.00 C ATOM 679 O VAL A 48 -3.167 21.971 -1.184 1.00 0.00 O ATOM 680 CB VAL A 48 -5.254 19.292 -0.945 1.00 0.00 C ATOM 681 CG1 VAL A 48 -5.778 20.213 0.158 1.00 0.00 C ATOM 682 CG2 VAL A 48 -6.404 18.555 -1.636 1.00 0.00 C ATOM 0 H VAL A 48 -4.167 18.200 -2.866 1.00 0.00 H new ATOM 0 HA VAL A 48 -5.057 20.859 -2.355 1.00 0.00 H new ATOM 0 HB VAL A 48 -4.609 18.546 -0.480 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -6.371 19.633 0.865 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.937 20.671 0.679 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -6.399 20.992 -0.283 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -6.985 18.009 -0.893 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -7.047 19.276 -2.141 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -6.000 17.855 -2.367 1.00 0.00 H new ATOM 692 N LEU A 49 -2.220 19.928 -0.974 1.00 0.00 N ATOM 693 CA LEU A 49 -1.002 20.433 -0.364 1.00 0.00 C ATOM 694 C LEU A 49 -0.403 21.522 -1.257 1.00 0.00 C ATOM 695 O LEU A 49 -0.093 22.615 -0.786 1.00 0.00 O ATOM 696 CB LEU A 49 -0.037 19.284 -0.064 1.00 0.00 C ATOM 697 CG LEU A 49 0.946 19.517 1.086 1.00 0.00 C ATOM 698 CD1 LEU A 49 2.271 18.797 0.828 1.00 0.00 C ATOM 699 CD2 LEU A 49 1.146 21.012 1.342 1.00 0.00 C ATOM 0 H LEU A 49 -2.248 18.916 -1.096 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.221 20.894 0.599 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.623 18.393 0.160 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.535 19.071 -0.967 1.00 0.00 H new ATOM 0 HG LEU A 49 0.519 19.090 1.993 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.952 18.979 1.660 1.00 0.00 H new ATOM 0 HD12 LEU A 49 2.091 17.726 0.734 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.716 19.173 -0.094 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.849 21.150 2.164 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.541 21.485 0.443 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.190 21.468 1.602 1.00 0.00 H new ATOM 835 N ARG A 58 -0.097 22.404 5.756 1.00 0.00 N ATOM 836 CA ARG A 58 0.987 21.839 4.972 1.00 0.00 C ATOM 837 C ARG A 58 1.762 20.812 5.800 1.00 0.00 C ATOM 838 O ARG A 58 2.081 19.728 5.312 1.00 0.00 O ATOM 839 CB ARG A 58 1.949 22.929 4.496 1.00 0.00 C ATOM 840 CG ARG A 58 1.342 23.731 3.342 1.00 0.00 C ATOM 841 CD ARG A 58 2.098 25.044 3.129 1.00 0.00 C ATOM 842 NE ARG A 58 3.294 24.809 2.290 1.00 0.00 N ATOM 843 CZ ARG A 58 4.482 24.416 2.768 1.00 0.00 C ATOM 844 NH1 ARG A 58 4.641 24.212 4.083 1.00 0.00 N ATOM 845 NH2 ARG A 58 5.512 24.227 1.931 1.00 0.00 N ATOM 0 HA ARG A 58 0.547 21.352 4.101 1.00 0.00 H new ATOM 0 HB2 ARG A 58 2.185 23.598 5.324 1.00 0.00 H new ATOM 0 HB3 ARG A 58 2.887 22.476 4.175 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.371 23.138 2.428 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.293 23.941 3.553 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.446 25.775 2.651 1.00 0.00 H new ATOM 0 HD3 ARG A 58 2.395 25.462 4.091 1.00 0.00 H new ATOM 0 HE ARG A 58 3.208 24.956 1.284 1.00 0.00 H new ATOM 0 HH11 ARG A 58 3.857 24.356 4.720 1.00 0.00 H new ATOM 0 HH12 ARG A 58 5.546 23.913 4.447 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.391 24.382 0.930 1.00 0.00 H new ATOM 0 HH22 ARG A 58 6.417 23.928 2.295 1.00 0.00 H new ATOM 859 N CYS A 59 2.042 21.188 7.039 1.00 0.00 N ATOM 860 CA CYS A 59 2.773 20.313 7.940 1.00 0.00 C ATOM 861 C CYS A 59 1.970 19.022 8.113 1.00 0.00 C ATOM 862 O CYS A 59 2.478 17.931 7.858 1.00 0.00 O ATOM 863 CB CYS A 59 3.058 20.992 9.281 1.00 0.00 C ATOM 864 SG CYS A 59 4.710 20.499 9.894 1.00 0.00 S ATOM 0 H CYS A 59 1.776 22.087 7.440 1.00 0.00 H new ATOM 0 HA CYS A 59 3.748 20.079 7.512 1.00 0.00 H new ATOM 0 HB2 CYS A 59 3.012 22.075 9.167 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.294 20.715 10.008 1.00 0.00 H new ATOM 0 HG CYS A 59 4.943 21.083 11.032 1.00 0.00 H new ATOM 870 N VAL A 60 0.728 19.189 8.544 1.00 0.00 N ATOM 871 CA VAL A 60 -0.150 18.050 8.754 1.00 0.00 C ATOM 872 C VAL A 60 -0.272 17.259 7.450 1.00 0.00 C ATOM 873 O VAL A 60 0.030 16.067 7.413 1.00 0.00 O ATOM 874 CB VAL A 60 -1.501 18.524 9.294 1.00 0.00 C ATOM 875 CG1 VAL A 60 -2.441 17.341 9.534 1.00 0.00 C ATOM 876 CG2 VAL A 60 -1.322 19.350 10.570 1.00 0.00 C ATOM 0 H VAL A 60 0.309 20.095 8.753 1.00 0.00 H new ATOM 0 HA VAL A 60 0.268 17.378 9.504 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.957 19.166 8.540 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -3.394 17.705 9.918 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -2.606 16.811 8.596 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -1.993 16.662 10.260 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.297 19.675 10.933 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -0.835 18.741 11.332 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -0.706 20.223 10.355 1.00 0.00 H new ATOM 886 N LEU A 61 -0.716 17.954 6.413 1.00 0.00 N ATOM 887 CA LEU A 61 -0.882 17.331 5.111 1.00 0.00 C ATOM 888 C LEU A 61 0.328 16.442 4.817 1.00 0.00 C ATOM 889 O LEU A 61 0.189 15.231 4.656 1.00 0.00 O ATOM 890 CB LEU A 61 -1.141 18.391 4.039 1.00 0.00 C ATOM 891 CG LEU A 61 -2.583 18.891 3.924 1.00 0.00 C ATOM 892 CD1 LEU A 61 -2.637 20.251 3.225 1.00 0.00 C ATOM 893 CD2 LEU A 61 -3.469 17.854 3.230 1.00 0.00 C ATOM 0 H LEU A 61 -0.966 18.942 6.448 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.760 16.686 5.107 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -0.496 19.246 4.239 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.841 17.984 3.074 1.00 0.00 H new ATOM 0 HG LEU A 61 -2.978 19.030 4.930 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.673 20.584 3.156 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.060 20.977 3.797 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.217 20.162 2.223 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.488 18.234 3.161 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.086 17.660 2.228 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.465 16.928 3.806 1.00 0.00 H new ATOM 905 N ARG A 62 1.489 17.079 4.757 1.00 0.00 N ATOM 906 CA ARG A 62 2.723 16.362 4.486 1.00 0.00 C ATOM 907 C ARG A 62 2.817 15.115 5.368 1.00 0.00 C ATOM 908 O ARG A 62 3.412 14.114 4.973 1.00 0.00 O ATOM 909 CB ARG A 62 3.943 17.250 4.737 1.00 0.00 C ATOM 910 CG ARG A 62 4.211 18.165 3.541 1.00 0.00 C ATOM 911 CD ARG A 62 5.539 18.907 3.705 1.00 0.00 C ATOM 912 NE ARG A 62 6.522 18.409 2.718 1.00 0.00 N ATOM 913 CZ ARG A 62 7.362 17.390 2.942 1.00 0.00 C ATOM 914 NH1 ARG A 62 7.343 16.754 4.122 1.00 0.00 N ATOM 915 NH2 ARG A 62 8.221 17.006 1.988 1.00 0.00 N ATOM 0 H ARG A 62 1.600 18.084 4.892 1.00 0.00 H new ATOM 0 HA ARG A 62 2.712 16.068 3.436 1.00 0.00 H new ATOM 0 HB2 ARG A 62 3.781 17.852 5.631 1.00 0.00 H new ATOM 0 HB3 ARG A 62 4.818 16.627 4.926 1.00 0.00 H new ATOM 0 HG2 ARG A 62 4.231 17.575 2.625 1.00 0.00 H new ATOM 0 HG3 ARG A 62 3.398 18.884 3.440 1.00 0.00 H new ATOM 0 HD2 ARG A 62 5.386 19.978 3.570 1.00 0.00 H new ATOM 0 HD3 ARG A 62 5.922 18.765 4.716 1.00 0.00 H new ATOM 0 HE ARG A 62 6.563 18.871 1.809 1.00 0.00 H new ATOM 0 HH11 ARG A 62 6.689 17.046 4.848 1.00 0.00 H new ATOM 0 HH12 ARG A 62 7.982 15.978 4.293 1.00 0.00 H new ATOM 0 HH21 ARG A 62 8.236 17.490 1.090 1.00 0.00 H new ATOM 0 HH22 ARG A 62 8.860 16.230 2.160 1.00 0.00 H new ATOM 929 N THR A 63 2.221 15.217 6.547 1.00 0.00 N ATOM 930 CA THR A 63 2.231 14.111 7.489 1.00 0.00 C ATOM 931 C THR A 63 1.136 13.101 7.136 1.00 0.00 C ATOM 932 O THR A 63 1.286 11.906 7.385 1.00 0.00 O ATOM 933 CB THR A 63 2.093 14.688 8.899 1.00 0.00 C ATOM 934 OG1 THR A 63 3.426 14.701 9.401 1.00 0.00 O ATOM 935 CG2 THR A 63 1.347 13.748 9.847 1.00 0.00 C ATOM 0 H THR A 63 1.728 16.049 6.871 1.00 0.00 H new ATOM 0 HA THR A 63 3.169 13.558 7.440 1.00 0.00 H new ATOM 0 HB THR A 63 1.570 15.643 8.850 1.00 0.00 H new ATOM 0 HG1 THR A 63 3.429 15.063 10.312 1.00 0.00 H new ATOM 0 HG21 THR A 63 1.277 14.206 10.834 1.00 0.00 H new ATOM 0 HG22 THR A 63 0.344 13.563 9.461 1.00 0.00 H new ATOM 0 HG23 THR A 63 1.887 12.804 9.923 1.00 0.00 H new ATOM 943 N LYS A 64 0.061 13.619 6.562 1.00 0.00 N ATOM 944 CA LYS A 64 -1.059 12.778 6.172 1.00 0.00 C ATOM 945 C LYS A 64 -0.724 12.067 4.860 1.00 0.00 C ATOM 946 O LYS A 64 -0.713 10.838 4.801 1.00 0.00 O ATOM 947 CB LYS A 64 -2.350 13.597 6.116 1.00 0.00 C ATOM 948 CG LYS A 64 -3.249 13.286 7.314 1.00 0.00 C ATOM 949 CD LYS A 64 -4.639 13.897 7.130 1.00 0.00 C ATOM 950 CE LYS A 64 -4.622 15.398 7.426 1.00 0.00 C ATOM 951 NZ LYS A 64 -5.453 15.702 8.612 1.00 0.00 N ATOM 0 H LYS A 64 -0.059 14.611 6.357 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.233 12.004 6.919 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -2.110 14.660 6.103 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -2.883 13.379 5.191 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -3.336 12.206 7.437 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -2.794 13.675 8.225 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -4.982 13.728 6.109 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.349 13.400 7.791 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -3.598 15.729 7.598 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -4.995 15.949 6.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -5.430 16.725 8.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -6.433 15.404 8.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -5.080 15.191 9.437 1.00 0.00 H new ATOM 965 N ILE A 65 -0.458 12.869 3.840 1.00 0.00 N ATOM 966 CA ILE A 65 -0.124 12.332 2.532 1.00 0.00 C ATOM 967 C ILE A 65 0.876 11.186 2.697 1.00 0.00 C ATOM 968 O ILE A 65 0.565 10.036 2.390 1.00 0.00 O ATOM 969 CB ILE A 65 0.364 13.445 1.603 1.00 0.00 C ATOM 970 CG1 ILE A 65 -0.815 14.196 0.981 1.00 0.00 C ATOM 971 CG2 ILE A 65 1.318 12.895 0.541 1.00 0.00 C ATOM 972 CD1 ILE A 65 -0.499 15.686 0.831 1.00 0.00 C ATOM 0 H ILE A 65 -0.467 13.888 3.893 1.00 0.00 H new ATOM 0 HA ILE A 65 -1.011 11.916 2.053 1.00 0.00 H new ATOM 0 HB ILE A 65 0.926 14.164 2.198 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -1.048 13.770 0.005 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -1.701 14.069 1.604 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.650 13.707 -0.106 1.00 0.00 H new ATOM 0 HG22 ILE A 65 2.182 12.443 1.027 1.00 0.00 H new ATOM 0 HG23 ILE A 65 0.803 12.143 -0.056 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -1.354 16.196 0.387 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.290 16.114 1.811 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.372 15.810 0.188 1.00 0.00 H new ATOM 984 N SER A 66 2.058 11.540 3.181 1.00 0.00 N ATOM 985 CA SER A 66 3.106 10.556 3.390 1.00 0.00 C ATOM 986 C SER A 66 2.573 9.394 4.230 1.00 0.00 C ATOM 987 O SER A 66 2.828 8.231 3.921 1.00 0.00 O ATOM 988 CB SER A 66 4.325 11.185 4.068 1.00 0.00 C ATOM 989 OG SER A 66 4.040 11.597 5.402 1.00 0.00 O ATOM 0 H SER A 66 2.313 12.495 3.434 1.00 0.00 H new ATOM 0 HA SER A 66 3.419 10.179 2.417 1.00 0.00 H new ATOM 0 HB2 SER A 66 5.145 10.467 4.078 1.00 0.00 H new ATOM 0 HB3 SER A 66 4.660 12.044 3.487 1.00 0.00 H new ATOM 0 HG SER A 66 3.561 12.452 5.385 1.00 0.00 H new ATOM 995 N GLY A 67 1.841 9.748 5.276 1.00 0.00 N ATOM 996 CA GLY A 67 1.269 8.749 6.163 1.00 0.00 C ATOM 997 C GLY A 67 0.405 7.755 5.385 1.00 0.00 C ATOM 998 O GLY A 67 0.382 6.567 5.701 1.00 0.00 O ATOM 0 H GLY A 67 1.631 10.713 5.529 1.00 0.00 H new ATOM 0 HA2 GLY A 67 2.068 8.216 6.679 1.00 0.00 H new ATOM 0 HA3 GLY A 67 0.667 9.239 6.928 1.00 0.00 H new ATOM 1002 N TYR A 68 -0.285 8.279 4.382 1.00 0.00 N ATOM 1003 CA TYR A 68 -1.148 7.452 3.556 1.00 0.00 C ATOM 1004 C TYR A 68 -0.364 6.819 2.405 1.00 0.00 C ATOM 1005 O TYR A 68 -0.869 5.932 1.719 1.00 0.00 O ATOM 1006 CB TYR A 68 -2.207 8.394 2.979 1.00 0.00 C ATOM 1007 CG TYR A 68 -3.148 8.990 4.027 1.00 0.00 C ATOM 1008 CD1 TYR A 68 -3.832 8.160 4.893 1.00 0.00 C ATOM 1009 CD2 TYR A 68 -3.314 10.358 4.108 1.00 0.00 C ATOM 1010 CE1 TYR A 68 -4.717 8.721 5.880 1.00 0.00 C ATOM 1011 CE2 TYR A 68 -4.200 10.919 5.095 1.00 0.00 C ATOM 1012 CZ TYR A 68 -4.858 10.073 5.932 1.00 0.00 C ATOM 1013 OH TYR A 68 -5.694 10.602 6.864 1.00 0.00 O ATOM 0 H TYR A 68 -0.264 9.265 4.123 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.583 6.644 4.144 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.707 9.206 2.451 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.798 7.851 2.242 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -3.703 7.090 4.830 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.779 11.008 3.431 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -5.257 8.083 6.564 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.339 11.988 5.169 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.718 10.018 7.651 1.00 0.00 H new ATOM 1023 N MET A 69 0.858 7.299 2.230 1.00 0.00 N ATOM 1024 CA MET A 69 1.718 6.791 1.174 1.00 0.00 C ATOM 1025 C MET A 69 2.462 5.534 1.629 1.00 0.00 C ATOM 1026 O MET A 69 2.462 4.522 0.931 1.00 0.00 O ATOM 1027 CB MET A 69 2.730 7.868 0.777 1.00 0.00 C ATOM 1028 CG MET A 69 2.074 8.943 -0.092 1.00 0.00 C ATOM 1029 SD MET A 69 3.253 9.577 -1.273 1.00 0.00 S ATOM 1030 CE MET A 69 3.024 8.406 -2.600 1.00 0.00 C ATOM 0 H MET A 69 1.274 8.034 2.802 1.00 0.00 H new ATOM 0 HA MET A 69 1.095 6.532 0.318 1.00 0.00 H new ATOM 0 HB2 MET A 69 3.150 8.326 1.673 1.00 0.00 H new ATOM 0 HB3 MET A 69 3.558 7.412 0.234 1.00 0.00 H new ATOM 0 HG2 MET A 69 1.213 8.525 -0.614 1.00 0.00 H new ATOM 0 HG3 MET A 69 1.704 9.754 0.536 1.00 0.00 H new ATOM 0 HE1 MET A 69 3.690 8.657 -3.426 1.00 0.00 H new ATOM 0 HE2 MET A 69 3.252 7.402 -2.243 1.00 0.00 H new ATOM 0 HE3 MET A 69 1.990 8.443 -2.943 1.00 0.00 H new ATOM 1040 N ASP A 70 3.077 5.640 2.798 1.00 0.00 N ATOM 1041 CA ASP A 70 3.823 4.525 3.355 1.00 0.00 C ATOM 1042 C ASP A 70 2.922 3.289 3.406 1.00 0.00 C ATOM 1043 O ASP A 70 3.293 2.225 2.913 1.00 0.00 O ATOM 1044 CB ASP A 70 4.288 4.830 4.780 1.00 0.00 C ATOM 1045 CG ASP A 70 5.628 4.204 5.171 1.00 0.00 C ATOM 1046 OD1 ASP A 70 6.649 4.648 4.602 1.00 0.00 O ATOM 1047 OD2 ASP A 70 5.602 3.297 6.030 1.00 0.00 O ATOM 0 H ASP A 70 3.074 6.481 3.375 1.00 0.00 H new ATOM 0 HA ASP A 70 4.693 4.351 2.721 1.00 0.00 H new ATOM 0 HB2 ASP A 70 4.361 5.911 4.899 1.00 0.00 H new ATOM 0 HB3 ASP A 70 3.525 4.483 5.477 1.00 0.00 H new ATOM 1052 N ARG A 71 1.755 3.472 4.006 1.00 0.00 N ATOM 1053 CA ARG A 71 0.798 2.385 4.128 1.00 0.00 C ATOM 1054 C ARG A 71 0.423 1.851 2.744 1.00 0.00 C ATOM 1055 O ARG A 71 0.447 0.643 2.514 1.00 0.00 O ATOM 1056 CB ARG A 71 -0.470 2.845 4.850 1.00 0.00 C ATOM 1057 CG ARG A 71 -1.442 1.681 5.046 1.00 0.00 C ATOM 1058 CD ARG A 71 -0.721 0.452 5.603 1.00 0.00 C ATOM 1059 NE ARG A 71 -1.678 -0.408 6.335 1.00 0.00 N ATOM 1060 CZ ARG A 71 -2.284 -0.055 7.477 1.00 0.00 C ATOM 1061 NH1 ARG A 71 -2.036 1.143 8.024 1.00 0.00 N ATOM 1062 NH2 ARG A 71 -3.138 -0.899 8.072 1.00 0.00 N ATOM 0 H ARG A 71 1.450 4.356 4.413 1.00 0.00 H new ATOM 0 HA ARG A 71 1.268 1.594 4.712 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -0.207 3.271 5.818 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -0.954 3.635 4.275 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.239 1.979 5.727 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -1.912 1.431 4.095 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -0.262 -0.110 4.790 1.00 0.00 H new ATOM 0 HD3 ARG A 71 0.084 0.763 6.269 1.00 0.00 H new ATOM 0 HE ARG A 71 -1.889 -1.327 5.946 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -1.386 1.786 7.571 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -2.497 1.412 8.893 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -3.327 -1.811 7.656 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -3.599 -0.630 8.941 1.00 0.00 H new ATOM 1076 N ALA A 72 0.084 2.777 1.859 1.00 0.00 N ATOM 1077 CA ALA A 72 -0.296 2.414 0.504 1.00 0.00 C ATOM 1078 C ALA A 72 0.853 1.648 -0.155 1.00 0.00 C ATOM 1079 O ALA A 72 0.667 0.526 -0.624 1.00 0.00 O ATOM 1080 CB ALA A 72 -0.678 3.675 -0.274 1.00 0.00 C ATOM 0 H ALA A 72 0.065 3.778 2.054 1.00 0.00 H new ATOM 0 HA ALA A 72 -1.167 1.759 0.512 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -0.963 3.403 -1.290 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -1.517 4.167 0.219 1.00 0.00 H new ATOM 0 HB3 ALA A 72 0.173 4.355 -0.306 1.00 0.00 H new ATOM 1086 N GLU A 73 2.015 2.284 -0.169 1.00 0.00 N ATOM 1087 CA GLU A 73 3.194 1.676 -0.763 1.00 0.00 C ATOM 1088 C GLU A 73 3.334 0.225 -0.299 1.00 0.00 C ATOM 1089 O GLU A 73 3.186 -0.702 -1.094 1.00 0.00 O ATOM 1090 CB GLU A 73 4.452 2.482 -0.433 1.00 0.00 C ATOM 1091 CG GLU A 73 4.732 3.528 -1.513 1.00 0.00 C ATOM 1092 CD GLU A 73 6.233 3.648 -1.784 1.00 0.00 C ATOM 1093 OE1 GLU A 73 6.927 2.625 -1.596 1.00 0.00 O ATOM 1094 OE2 GLU A 73 6.653 4.760 -2.172 1.00 0.00 O ATOM 0 H GLU A 73 2.166 3.214 0.221 1.00 0.00 H new ATOM 0 HA GLU A 73 3.074 1.680 -1.846 1.00 0.00 H new ATOM 0 HB2 GLU A 73 4.330 2.974 0.532 1.00 0.00 H new ATOM 0 HB3 GLU A 73 5.305 1.810 -0.343 1.00 0.00 H new ATOM 0 HG2 GLU A 73 4.214 3.255 -2.432 1.00 0.00 H new ATOM 0 HG3 GLU A 73 4.337 4.494 -1.200 1.00 0.00 H new ATOM 1101 N ASN A 74 3.618 0.074 0.986 1.00 0.00 N ATOM 1102 CA ASN A 74 3.780 -1.249 1.566 1.00 0.00 C ATOM 1103 C ASN A 74 2.750 -2.199 0.953 1.00 0.00 C ATOM 1104 O ASN A 74 3.095 -3.298 0.519 1.00 0.00 O ATOM 1105 CB ASN A 74 3.553 -1.218 3.079 1.00 0.00 C ATOM 1106 CG ASN A 74 4.802 -1.684 3.830 1.00 0.00 C ATOM 1107 OD1 ASN A 74 4.951 -2.844 4.180 1.00 0.00 O ATOM 1108 ND2 ASN A 74 5.687 -0.719 4.059 1.00 0.00 N ATOM 0 H ASN A 74 3.740 0.845 1.642 1.00 0.00 H new ATOM 0 HA ASN A 74 4.796 -1.586 1.360 1.00 0.00 H new ATOM 0 HB2 ASN A 74 3.293 -0.206 3.391 1.00 0.00 H new ATOM 0 HB3 ASN A 74 2.709 -1.858 3.337 1.00 0.00 H new ATOM 0 HD21 ASN A 74 6.553 -0.929 4.555 1.00 0.00 H new ATOM 0 HD22 ASN A 74 5.500 0.231 3.739 1.00 0.00 H new ATOM 1115 N ILE A 75 1.507 -1.742 0.935 1.00 0.00 N ATOM 1116 CA ILE A 75 0.425 -2.539 0.382 1.00 0.00 C ATOM 1117 C ILE A 75 0.711 -2.826 -1.093 1.00 0.00 C ATOM 1118 O ILE A 75 0.783 -3.984 -1.502 1.00 0.00 O ATOM 1119 CB ILE A 75 -0.922 -1.855 0.625 1.00 0.00 C ATOM 1120 CG1 ILE A 75 -1.390 -2.063 2.067 1.00 0.00 C ATOM 1121 CG2 ILE A 75 -1.967 -2.325 -0.390 1.00 0.00 C ATOM 1122 CD1 ILE A 75 -2.641 -1.233 2.362 1.00 0.00 C ATOM 0 H ILE A 75 1.225 -0.830 1.294 1.00 0.00 H new ATOM 0 HA ILE A 75 0.364 -3.502 0.889 1.00 0.00 H new ATOM 0 HB ILE A 75 -0.792 -0.783 0.480 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -1.602 -3.119 2.236 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -0.593 -1.783 2.756 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -2.915 -1.824 -0.195 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -1.630 -2.084 -1.398 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -2.102 -3.403 -0.301 1.00 0.00 H new ATOM 0 HD11 ILE A 75 -2.953 -1.399 3.393 1.00 0.00 H new ATOM 0 HD12 ILE A 75 -2.419 -0.176 2.216 1.00 0.00 H new ATOM 0 HD13 ILE A 75 -3.443 -1.532 1.688 1.00 0.00 H new ATOM 1134 N LYS A 76 0.868 -1.751 -1.853 1.00 0.00 N ATOM 1135 CA LYS A 76 1.145 -1.873 -3.274 1.00 0.00 C ATOM 1136 C LYS A 76 2.267 -2.891 -3.485 1.00 0.00 C ATOM 1137 O LYS A 76 2.142 -3.797 -4.307 1.00 0.00 O ATOM 1138 CB LYS A 76 1.437 -0.500 -3.882 1.00 0.00 C ATOM 1139 CG LYS A 76 0.234 0.017 -4.674 1.00 0.00 C ATOM 1140 CD LYS A 76 0.677 0.642 -5.998 1.00 0.00 C ATOM 1141 CE LYS A 76 1.449 1.942 -5.760 1.00 0.00 C ATOM 1142 NZ LYS A 76 2.439 2.162 -6.838 1.00 0.00 N ATOM 0 H LYS A 76 0.809 -0.792 -1.511 1.00 0.00 H new ATOM 0 HA LYS A 76 0.269 -2.250 -3.802 1.00 0.00 H new ATOM 0 HB2 LYS A 76 1.686 0.207 -3.090 1.00 0.00 H new ATOM 0 HB3 LYS A 76 2.306 -0.566 -4.536 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -0.458 -0.803 -4.868 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -0.306 0.756 -4.082 1.00 0.00 H new ATOM 0 HD2 LYS A 76 1.304 -0.062 -6.545 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -0.196 0.842 -6.620 1.00 0.00 H new ATOM 0 HE2 LYS A 76 0.755 2.782 -5.719 1.00 0.00 H new ATOM 0 HE3 LYS A 76 1.956 1.900 -4.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 2.954 3.048 -6.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 3.112 1.369 -6.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 1.948 2.224 -7.753 1.00 0.00 H new ATOM 1156 N LYS A 77 3.339 -2.707 -2.728 1.00 0.00 N ATOM 1157 CA LYS A 77 4.483 -3.599 -2.821 1.00 0.00 C ATOM 1158 C LYS A 77 4.037 -5.028 -2.506 1.00 0.00 C ATOM 1159 O LYS A 77 4.629 -5.989 -2.996 1.00 0.00 O ATOM 1160 CB LYS A 77 5.625 -3.100 -1.933 1.00 0.00 C ATOM 1161 CG LYS A 77 6.444 -2.023 -2.647 1.00 0.00 C ATOM 1162 CD LYS A 77 5.791 -0.647 -2.495 1.00 0.00 C ATOM 1163 CE LYS A 77 4.739 -0.417 -3.582 1.00 0.00 C ATOM 1164 NZ LYS A 77 5.182 0.643 -4.516 1.00 0.00 N ATOM 0 H LYS A 77 3.440 -1.954 -2.048 1.00 0.00 H new ATOM 0 HA LYS A 77 4.880 -3.606 -3.836 1.00 0.00 H new ATOM 0 HB2 LYS A 77 5.219 -2.698 -1.005 1.00 0.00 H new ATOM 0 HB3 LYS A 77 6.272 -3.935 -1.663 1.00 0.00 H new ATOM 0 HG2 LYS A 77 7.454 -1.998 -2.237 1.00 0.00 H new ATOM 0 HG3 LYS A 77 6.535 -2.272 -3.704 1.00 0.00 H new ATOM 0 HD2 LYS A 77 5.327 -0.567 -1.512 1.00 0.00 H new ATOM 0 HD3 LYS A 77 6.554 0.130 -2.552 1.00 0.00 H new ATOM 0 HE2 LYS A 77 4.565 -1.343 -4.130 1.00 0.00 H new ATOM 0 HE3 LYS A 77 3.791 -0.134 -3.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 4.457 0.787 -5.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 5.325 1.530 -3.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 6.075 0.358 -4.966 1.00 0.00 H new ATOM 1178 N TYR A 78 2.998 -5.123 -1.689 1.00 0.00 N ATOM 1179 CA TYR A 78 2.467 -6.419 -1.302 1.00 0.00 C ATOM 1180 C TYR A 78 1.411 -6.898 -2.300 1.00 0.00 C ATOM 1181 O TYR A 78 1.126 -8.092 -2.383 1.00 0.00 O ATOM 1182 CB TYR A 78 1.807 -6.214 0.062 1.00 0.00 C ATOM 1183 CG TYR A 78 0.545 -7.053 0.276 1.00 0.00 C ATOM 1184 CD1 TYR A 78 0.649 -8.354 0.724 1.00 0.00 C ATOM 1185 CD2 TYR A 78 -0.697 -6.508 0.020 1.00 0.00 C ATOM 1186 CE1 TYR A 78 -0.538 -9.143 0.925 1.00 0.00 C ATOM 1187 CE2 TYR A 78 -1.885 -7.298 0.220 1.00 0.00 C ATOM 1188 CZ TYR A 78 -1.746 -8.577 0.663 1.00 0.00 C ATOM 1189 OH TYR A 78 -2.868 -9.322 0.853 1.00 0.00 O ATOM 0 H TYR A 78 2.510 -4.324 -1.285 1.00 0.00 H new ATOM 0 HA TYR A 78 3.260 -7.166 -1.274 1.00 0.00 H new ATOM 0 HB2 TYR A 78 2.528 -6.456 0.843 1.00 0.00 H new ATOM 0 HB3 TYR A 78 1.554 -5.160 0.177 1.00 0.00 H new ATOM 0 HD1 TYR A 78 1.621 -8.780 0.924 1.00 0.00 H new ATOM 0 HD2 TYR A 78 -0.778 -5.490 -0.330 1.00 0.00 H new ATOM 0 HE1 TYR A 78 -0.470 -10.162 1.276 1.00 0.00 H new ATOM 0 HE2 TYR A 78 -2.863 -6.885 0.023 1.00 0.00 H new ATOM 0 HH TYR A 78 -2.712 -9.971 1.571 1.00 0.00 H new ATOM 1199 N LEU A 79 0.858 -5.943 -3.033 1.00 0.00 N ATOM 1200 CA LEU A 79 -0.161 -6.252 -4.021 1.00 0.00 C ATOM 1201 C LEU A 79 0.514 -6.642 -5.338 1.00 0.00 C ATOM 1202 O LEU A 79 0.179 -7.666 -5.932 1.00 0.00 O ATOM 1203 CB LEU A 79 -1.147 -5.090 -4.156 1.00 0.00 C ATOM 1204 CG LEU A 79 -1.955 -4.748 -2.904 1.00 0.00 C ATOM 1205 CD1 LEU A 79 -2.809 -3.498 -3.127 1.00 0.00 C ATOM 1206 CD2 LEU A 79 -2.796 -5.943 -2.449 1.00 0.00 C ATOM 0 H LEU A 79 1.097 -4.954 -2.962 1.00 0.00 H new ATOM 0 HA LEU A 79 -0.755 -7.108 -3.701 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -0.592 -4.202 -4.460 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -1.843 -5.322 -4.962 1.00 0.00 H new ATOM 0 HG LEU A 79 -1.256 -4.522 -2.099 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -3.374 -3.277 -2.221 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -2.163 -2.654 -3.367 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -3.500 -3.672 -3.952 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -3.360 -5.672 -1.557 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -3.487 -6.225 -3.244 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -2.141 -6.784 -2.222 1.00 0.00 H new