USER MOD reduce.3.24.130724 H: found=0, std=0, add=516, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 517 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 16 SER OG : rot -150:sc= 0 USER MOD Single : A 22 SER OG : rot 130:sc= -1.66 USER MOD Single : A 24 HIS : no HD1:sc= 0.00799 K(o=0.008,f=-1.6) USER MOD Single : A 28 GLN : amide:sc= -2.53 K(o=-2.5,f=-4.6!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -4.8! K(o=-4.8!,f=-0.4) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.139 USER MOD Single : A 46 MET CE :methyl 162:sc= -0.166 (180deg=-0.93) USER MOD Single : A 53 THR OG1 : rot -179:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 177:sc= 0.0429 (180deg=0.0411) USER MOD Single : A 62 HIS : no HD1:sc= -4.01 K(o=-4,f=-3.4) USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.199 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 77 N ILE A 13 -9.011 -3.917 -4.154 1.00 0.00 N ATOM 78 CA ILE A 13 -9.341 -2.530 -4.462 1.00 0.00 C ATOM 79 C ILE A 13 -10.692 -2.140 -3.867 1.00 0.00 C ATOM 80 O ILE A 13 -11.595 -2.970 -3.758 1.00 0.00 O ATOM 81 CB ILE A 13 -9.370 -2.287 -5.985 1.00 0.00 C ATOM 82 CG1 ILE A 13 -8.043 -2.708 -6.617 1.00 0.00 C ATOM 83 CG2 ILE A 13 -9.662 -0.824 -6.286 1.00 0.00 C ATOM 84 CD1 ILE A 13 -6.849 -1.953 -6.074 1.00 0.00 C ATOM 0 HA ILE A 13 -8.562 -1.911 -4.017 1.00 0.00 H new ATOM 0 HB ILE A 13 -10.167 -2.893 -6.416 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.894 -3.775 -6.452 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -8.099 -2.557 -7.695 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -9.679 -0.671 -7.365 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.630 -0.552 -5.866 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.886 -0.200 -5.843 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.942 -2.303 -6.567 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.976 -0.887 -6.263 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.768 -2.124 -5.001 1.00 0.00 H new ATOM 96 N GLY A 14 -10.823 -0.872 -3.487 1.00 0.00 N ATOM 97 CA GLY A 14 -12.069 -0.395 -2.912 1.00 0.00 C ATOM 98 C GLY A 14 -11.962 -0.093 -1.428 1.00 0.00 C ATOM 99 O GLY A 14 -12.870 0.501 -0.846 1.00 0.00 O ATOM 0 H GLY A 14 -10.090 -0.167 -3.567 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -12.384 0.506 -3.438 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -12.845 -1.144 -3.069 1.00 0.00 H new ATOM 103 N LEU A 15 -10.857 -0.502 -0.812 1.00 0.00 N ATOM 104 CA LEU A 15 -10.646 -0.273 0.613 1.00 0.00 C ATOM 105 C LEU A 15 -9.548 0.760 0.858 1.00 0.00 C ATOM 106 O LEU A 15 -8.793 1.111 -0.049 1.00 0.00 O ATOM 107 CB LEU A 15 -10.308 -1.588 1.319 1.00 0.00 C ATOM 108 CG LEU A 15 -9.293 -2.476 0.596 1.00 0.00 C ATOM 109 CD1 LEU A 15 -7.985 -1.737 0.371 1.00 0.00 C ATOM 110 CD2 LEU A 15 -9.055 -3.756 1.382 1.00 0.00 C ATOM 0 H LEU A 15 -10.094 -0.994 -1.277 1.00 0.00 H new ATOM 0 HA LEU A 15 -11.573 0.123 1.027 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -9.923 -1.359 2.313 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -11.229 -2.155 1.457 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.704 -2.737 -0.379 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.282 -2.391 -0.144 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.168 -0.850 -0.236 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.566 -1.439 1.332 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -8.331 -4.377 0.855 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -8.670 -3.509 2.371 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.994 -4.300 1.484 1.00 0.00 H new ATOM 122 N SER A 16 -9.473 1.247 2.093 1.00 0.00 N ATOM 123 CA SER A 16 -8.474 2.242 2.469 1.00 0.00 C ATOM 124 C SER A 16 -7.182 1.571 2.930 1.00 0.00 C ATOM 125 O SER A 16 -7.184 0.404 3.321 1.00 0.00 O ATOM 126 CB SER A 16 -9.016 3.150 3.576 1.00 0.00 C ATOM 127 OG SER A 16 -10.186 3.828 3.152 1.00 0.00 O ATOM 0 H SER A 16 -10.094 0.968 2.852 1.00 0.00 H new ATOM 0 HA SER A 16 -8.253 2.847 1.590 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.237 2.556 4.462 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.254 3.876 3.861 1.00 0.00 H new ATOM 0 HG SER A 16 -10.247 4.693 3.609 1.00 0.00 H new ATOM 133 N VAL A 17 -6.081 2.315 2.876 1.00 0.00 N ATOM 134 CA VAL A 17 -4.783 1.792 3.281 1.00 0.00 C ATOM 135 C VAL A 17 -4.063 2.780 4.193 1.00 0.00 C ATOM 136 O VAL A 17 -3.617 3.837 3.750 1.00 0.00 O ATOM 137 CB VAL A 17 -3.898 1.502 2.055 1.00 0.00 C ATOM 138 CG1 VAL A 17 -2.619 0.791 2.471 1.00 0.00 C ATOM 139 CG2 VAL A 17 -4.665 0.689 1.022 1.00 0.00 C ATOM 0 H VAL A 17 -6.063 3.283 2.555 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.960 0.862 3.822 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.620 2.452 1.598 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -2.008 0.596 1.590 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.063 1.420 3.166 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.869 -0.153 2.956 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.023 0.494 0.163 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.978 -0.257 1.463 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.544 1.247 0.699 1.00 0.00 H new ATOM 149 N ARG A 18 -3.959 2.434 5.473 1.00 0.00 N ATOM 150 CA ARG A 18 -3.299 3.298 6.447 1.00 0.00 C ATOM 151 C ARG A 18 -1.823 2.939 6.600 1.00 0.00 C ATOM 152 O ARG A 18 -1.481 1.806 6.937 1.00 0.00 O ATOM 153 CB ARG A 18 -3.999 3.208 7.806 1.00 0.00 C ATOM 154 CG ARG A 18 -5.389 3.830 7.829 1.00 0.00 C ATOM 155 CD ARG A 18 -6.336 3.147 6.855 1.00 0.00 C ATOM 156 NE ARG A 18 -7.699 3.664 6.966 1.00 0.00 N ATOM 157 CZ ARG A 18 -8.468 3.510 8.043 1.00 0.00 C ATOM 158 NH1 ARG A 18 -8.031 2.812 9.086 1.00 0.00 N ATOM 159 NH2 ARG A 18 -9.681 4.043 8.072 1.00 0.00 N ATOM 0 H ARG A 18 -4.323 1.563 5.860 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.365 4.321 6.077 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.076 2.160 8.095 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.379 3.700 8.556 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.798 3.766 8.837 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.316 4.889 7.581 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.975 3.291 5.837 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.339 2.073 7.044 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.085 4.173 6.171 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.102 2.391 9.065 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.624 2.698 9.908 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -10.025 4.571 7.270 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.270 3.925 8.896 1.00 0.00 H new ATOM 173 N ILE A 19 -0.955 3.915 6.351 1.00 0.00 N ATOM 174 CA ILE A 19 0.482 3.711 6.463 1.00 0.00 C ATOM 175 C ILE A 19 0.988 4.140 7.839 1.00 0.00 C ATOM 176 O ILE A 19 0.793 5.283 8.254 1.00 0.00 O ATOM 177 CB ILE A 19 1.250 4.494 5.370 1.00 0.00 C ATOM 178 CG1 ILE A 19 0.860 4.001 3.971 1.00 0.00 C ATOM 179 CG2 ILE A 19 2.753 4.365 5.573 1.00 0.00 C ATOM 180 CD1 ILE A 19 -0.615 4.165 3.641 1.00 0.00 C ATOM 0 H ILE A 19 -1.225 4.857 6.069 1.00 0.00 H new ATOM 0 HA ILE A 19 0.666 2.645 6.327 1.00 0.00 H new ATOM 0 HB ILE A 19 0.976 5.546 5.454 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.449 4.542 3.230 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.126 2.948 3.882 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.274 4.922 4.795 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.024 4.766 6.550 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.038 3.314 5.520 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.806 3.792 2.635 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.213 3.601 4.357 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.885 5.220 3.695 1.00 0.00 H new ATOM 192 N ALA A 20 1.640 3.216 8.539 1.00 0.00 N ATOM 193 CA ALA A 20 2.175 3.498 9.865 1.00 0.00 C ATOM 194 C ALA A 20 3.583 4.079 9.780 1.00 0.00 C ATOM 195 O ALA A 20 4.041 4.763 10.696 1.00 0.00 O ATOM 196 CB ALA A 20 2.170 2.236 10.717 1.00 0.00 C ATOM 0 H ALA A 20 1.810 2.266 8.209 1.00 0.00 H new ATOM 0 HA ALA A 20 1.534 4.243 10.336 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.572 2.462 11.704 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.149 1.868 10.817 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.785 1.473 10.241 1.00 0.00 H new ATOM 202 N ARG A 21 4.260 3.806 8.672 1.00 0.00 N ATOM 203 CA ARG A 21 5.612 4.301 8.455 1.00 0.00 C ATOM 204 C ARG A 21 6.010 4.143 6.994 1.00 0.00 C ATOM 205 O ARG A 21 5.557 3.225 6.312 1.00 0.00 O ATOM 206 CB ARG A 21 6.608 3.564 9.347 1.00 0.00 C ATOM 207 CG ARG A 21 8.040 4.052 9.198 1.00 0.00 C ATOM 208 CD ARG A 21 8.183 5.503 9.637 1.00 0.00 C ATOM 209 NE ARG A 21 7.850 5.685 11.048 1.00 0.00 N ATOM 210 CZ ARG A 21 8.560 5.171 12.050 1.00 0.00 C ATOM 211 NH1 ARG A 21 9.670 4.485 11.806 1.00 0.00 N ATOM 212 NH2 ARG A 21 8.168 5.357 13.303 1.00 0.00 N ATOM 0 H ARG A 21 3.892 3.241 7.906 1.00 0.00 H new ATOM 0 HA ARG A 21 5.629 5.360 8.714 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.302 3.675 10.387 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.570 2.499 9.116 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.703 3.424 9.792 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.353 3.953 8.159 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.206 5.836 9.460 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.534 6.132 9.028 1.00 0.00 H new ATOM 0 HE ARG A 21 7.025 6.238 11.279 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.984 4.349 10.845 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.208 4.094 12.579 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.323 5.894 13.499 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.712 4.963 14.071 1.00 0.00 H new ATOM 226 N SER A 22 6.858 5.046 6.522 1.00 0.00 N ATOM 227 CA SER A 22 7.319 5.011 5.140 1.00 0.00 C ATOM 228 C SER A 22 8.805 5.347 5.042 1.00 0.00 C ATOM 229 O SER A 22 9.395 5.878 5.983 1.00 0.00 O ATOM 230 CB SER A 22 6.508 5.980 4.282 1.00 0.00 C ATOM 231 OG SER A 22 6.902 5.907 2.922 1.00 0.00 O ATOM 0 H SER A 22 7.241 5.812 7.075 1.00 0.00 H new ATOM 0 HA SER A 22 7.174 3.997 4.768 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.447 5.748 4.370 1.00 0.00 H new ATOM 0 HB3 SER A 22 6.643 6.997 4.649 1.00 0.00 H new ATOM 0 HG SER A 22 6.109 5.799 2.357 1.00 0.00 H new ATOM 237 N VAL A 23 9.400 5.033 3.895 1.00 0.00 N ATOM 238 CA VAL A 23 10.816 5.300 3.664 1.00 0.00 C ATOM 239 C VAL A 23 11.157 6.769 3.916 1.00 0.00 C ATOM 240 O VAL A 23 12.150 7.079 4.575 1.00 0.00 O ATOM 241 CB VAL A 23 11.226 4.926 2.225 1.00 0.00 C ATOM 242 CG1 VAL A 23 10.429 5.733 1.211 1.00 0.00 C ATOM 243 CG2 VAL A 23 12.722 5.128 2.022 1.00 0.00 C ATOM 0 H VAL A 23 8.922 4.592 3.109 1.00 0.00 H new ATOM 0 HA VAL A 23 11.372 4.682 4.369 1.00 0.00 H new ATOM 0 HB VAL A 23 11.002 3.871 2.070 1.00 0.00 H new ATOM 0 HG11 VAL A 23 10.734 5.453 0.203 1.00 0.00 H new ATOM 0 HG12 VAL A 23 9.366 5.529 1.338 1.00 0.00 H new ATOM 0 HG13 VAL A 23 10.615 6.796 1.365 1.00 0.00 H new ATOM 0 HG21 VAL A 23 12.990 4.858 1.000 1.00 0.00 H new ATOM 0 HG22 VAL A 23 12.975 6.173 2.200 1.00 0.00 H new ATOM 0 HG23 VAL A 23 13.272 4.497 2.720 1.00 0.00 H new ATOM 253 N HIS A 24 10.332 7.668 3.387 1.00 0.00 N ATOM 254 CA HIS A 24 10.555 9.100 3.557 1.00 0.00 C ATOM 255 C HIS A 24 9.570 9.675 4.576 1.00 0.00 C ATOM 256 O HIS A 24 8.389 9.327 4.575 1.00 0.00 O ATOM 257 CB HIS A 24 10.411 9.819 2.215 1.00 0.00 C ATOM 258 CG HIS A 24 11.258 11.049 2.093 1.00 0.00 C ATOM 259 ND1 HIS A 24 11.261 12.065 3.027 1.00 0.00 N ATOM 260 CD2 HIS A 24 12.134 11.427 1.131 1.00 0.00 C ATOM 261 CE1 HIS A 24 12.100 13.011 2.644 1.00 0.00 C ATOM 262 NE2 HIS A 24 12.642 12.648 1.497 1.00 0.00 N ATOM 0 H HIS A 24 9.505 7.431 2.839 1.00 0.00 H new ATOM 0 HA HIS A 24 11.568 9.254 3.930 1.00 0.00 H new ATOM 0 HB2 HIS A 24 10.673 9.128 1.414 1.00 0.00 H new ATOM 0 HB3 HIS A 24 9.366 10.093 2.071 1.00 0.00 H new ATOM 0 HD2 HIS A 24 12.386 10.870 0.241 1.00 0.00 H new ATOM 0 HE1 HIS A 24 12.307 13.926 3.179 1.00 0.00 H new ATOM 0 HE2 HIS A 24 13.327 13.187 0.968 1.00 0.00 H new ATOM 271 N ARG A 25 10.069 10.538 5.454 1.00 0.00 N ATOM 272 CA ARG A 25 9.241 11.145 6.496 1.00 0.00 C ATOM 273 C ARG A 25 8.124 12.020 5.923 1.00 0.00 C ATOM 274 O ARG A 25 7.196 12.391 6.642 1.00 0.00 O ATOM 275 CB ARG A 25 10.110 11.975 7.440 1.00 0.00 C ATOM 276 CG ARG A 25 11.170 11.164 8.166 1.00 0.00 C ATOM 277 CD ARG A 25 11.975 12.032 9.122 1.00 0.00 C ATOM 278 NE ARG A 25 11.129 12.658 10.135 1.00 0.00 N ATOM 279 CZ ARG A 25 11.588 13.463 11.089 1.00 0.00 C ATOM 280 NH1 ARG A 25 12.884 13.743 11.164 1.00 0.00 N ATOM 281 NH2 ARG A 25 10.750 13.992 11.970 1.00 0.00 N ATOM 0 H ARG A 25 11.045 10.835 5.467 1.00 0.00 H new ATOM 0 HA ARG A 25 8.769 10.329 7.043 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.597 12.766 6.870 1.00 0.00 H new ATOM 0 HB3 ARG A 25 9.470 12.461 8.176 1.00 0.00 H new ATOM 0 HG2 ARG A 25 10.695 10.354 8.720 1.00 0.00 H new ATOM 0 HG3 ARG A 25 11.839 10.703 7.439 1.00 0.00 H new ATOM 0 HD2 ARG A 25 12.736 11.424 9.611 1.00 0.00 H new ATOM 0 HD3 ARG A 25 12.498 12.805 8.558 1.00 0.00 H new ATOM 0 HE ARG A 25 10.127 12.467 10.109 1.00 0.00 H new ATOM 0 HH11 ARG A 25 13.533 13.340 10.488 1.00 0.00 H new ATOM 0 HH12 ARG A 25 13.231 14.361 11.898 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.753 13.782 11.916 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.102 14.609 12.702 1.00 0.00 H new ATOM 295 N ASP A 26 8.216 12.362 4.643 1.00 0.00 N ATOM 296 CA ASP A 26 7.208 13.204 4.011 1.00 0.00 C ATOM 297 C ASP A 26 5.995 12.392 3.560 1.00 0.00 C ATOM 298 O ASP A 26 5.019 12.949 3.061 1.00 0.00 O ATOM 299 CB ASP A 26 7.809 13.951 2.818 1.00 0.00 C ATOM 300 CG ASP A 26 8.252 13.020 1.707 1.00 0.00 C ATOM 301 OD1 ASP A 26 8.040 11.796 1.837 1.00 0.00 O ATOM 302 OD2 ASP A 26 8.807 13.514 0.703 1.00 0.00 O ATOM 0 H ASP A 26 8.974 12.071 4.026 1.00 0.00 H new ATOM 0 HA ASP A 26 6.871 13.925 4.755 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.073 14.653 2.426 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.662 14.539 3.155 1.00 0.00 H new ATOM 307 N ILE A 27 6.059 11.073 3.731 1.00 0.00 N ATOM 308 CA ILE A 27 4.966 10.202 3.333 1.00 0.00 C ATOM 309 C ILE A 27 4.642 9.155 4.399 1.00 0.00 C ATOM 310 O ILE A 27 3.766 8.312 4.197 1.00 0.00 O ATOM 311 CB ILE A 27 5.285 9.481 2.011 1.00 0.00 C ATOM 312 CG1 ILE A 27 6.617 8.738 2.127 1.00 0.00 C ATOM 313 CG2 ILE A 27 5.318 10.468 0.853 1.00 0.00 C ATOM 314 CD1 ILE A 27 6.985 7.953 0.885 1.00 0.00 C ATOM 0 H ILE A 27 6.857 10.589 4.142 1.00 0.00 H new ATOM 0 HA ILE A 27 4.097 10.846 3.202 1.00 0.00 H new ATOM 0 HB ILE A 27 4.497 8.755 1.811 1.00 0.00 H new ATOM 0 HG12 ILE A 27 7.408 9.458 2.339 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.570 8.057 2.977 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.545 9.937 -0.071 1.00 0.00 H new ATOM 0 HG22 ILE A 27 4.347 10.955 0.762 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.085 11.220 1.037 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.941 7.453 1.041 1.00 0.00 H new ATOM 0 HD12 ILE A 27 6.215 7.209 0.683 1.00 0.00 H new ATOM 0 HD13 ILE A 27 7.065 8.632 0.036 1.00 0.00 H new ATOM 326 N GLN A 28 5.347 9.197 5.528 1.00 0.00 N ATOM 327 CA GLN A 28 5.119 8.238 6.598 1.00 0.00 C ATOM 328 C GLN A 28 3.946 8.658 7.480 1.00 0.00 C ATOM 329 O GLN A 28 3.633 9.844 7.590 1.00 0.00 O ATOM 330 CB GLN A 28 6.375 8.083 7.457 1.00 0.00 C ATOM 331 CG GLN A 28 6.753 9.343 8.216 1.00 0.00 C ATOM 332 CD GLN A 28 7.976 9.152 9.092 1.00 0.00 C ATOM 333 OE1 GLN A 28 9.052 8.799 8.609 1.00 0.00 O ATOM 334 NE2 GLN A 28 7.816 9.383 10.390 1.00 0.00 N ATOM 0 H GLN A 28 6.077 9.883 5.722 1.00 0.00 H new ATOM 0 HA GLN A 28 4.878 7.281 6.134 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.220 7.273 8.169 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.208 7.790 6.818 1.00 0.00 H new ATOM 0 HG2 GLN A 28 6.942 10.148 7.505 1.00 0.00 H new ATOM 0 HG3 GLN A 28 5.912 9.655 8.835 1.00 0.00 H new ATOM 0 HE21 GLN A 28 6.906 9.674 10.748 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.603 9.269 11.029 1.00 0.00 H new ATOM 343 N GLY A 29 3.306 7.677 8.106 1.00 0.00 N ATOM 344 CA GLY A 29 2.178 7.961 8.975 1.00 0.00 C ATOM 345 C GLY A 29 1.022 8.609 8.239 1.00 0.00 C ATOM 346 O GLY A 29 0.142 9.207 8.857 1.00 0.00 O ATOM 0 H GLY A 29 3.548 6.689 8.028 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.837 7.034 9.435 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.503 8.617 9.783 1.00 0.00 H new ATOM 350 N ILE A 30 1.023 8.494 6.914 1.00 0.00 N ATOM 351 CA ILE A 30 -0.026 9.075 6.100 1.00 0.00 C ATOM 352 C ILE A 30 -1.024 8.015 5.650 1.00 0.00 C ATOM 353 O ILE A 30 -0.641 6.976 5.117 1.00 0.00 O ATOM 354 CB ILE A 30 0.552 9.778 4.853 1.00 0.00 C ATOM 355 CG1 ILE A 30 1.617 10.794 5.261 1.00 0.00 C ATOM 356 CG2 ILE A 30 -0.559 10.459 4.065 1.00 0.00 C ATOM 357 CD1 ILE A 30 1.093 11.890 6.171 1.00 0.00 C ATOM 0 H ILE A 30 1.743 8.001 6.385 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.535 9.811 6.722 1.00 0.00 H new ATOM 0 HB ILE A 30 1.017 9.026 4.215 1.00 0.00 H new ATOM 0 HG12 ILE A 30 2.431 10.273 5.765 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.037 11.248 4.364 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.135 10.950 3.189 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -1.288 9.714 3.746 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.050 11.201 4.695 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.904 12.575 6.420 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.299 12.437 5.662 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.699 11.446 7.085 1.00 0.00 H new ATOM 369 N SER A 31 -2.308 8.291 5.853 1.00 0.00 N ATOM 370 CA SER A 31 -3.358 7.364 5.451 1.00 0.00 C ATOM 371 C SER A 31 -3.842 7.710 4.050 1.00 0.00 C ATOM 372 O SER A 31 -3.922 8.885 3.691 1.00 0.00 O ATOM 373 CB SER A 31 -4.524 7.414 6.440 1.00 0.00 C ATOM 374 OG SER A 31 -5.080 8.715 6.507 1.00 0.00 O ATOM 0 H SER A 31 -2.645 9.147 6.293 1.00 0.00 H new ATOM 0 HA SER A 31 -2.952 6.352 5.449 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.292 6.702 6.138 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.180 7.111 7.429 1.00 0.00 H new ATOM 0 HG SER A 31 -5.824 8.720 7.144 1.00 0.00 H new ATOM 380 N GLY A 32 -4.152 6.693 3.252 1.00 0.00 N ATOM 381 CA GLY A 32 -4.606 6.945 1.902 1.00 0.00 C ATOM 382 C GLY A 32 -5.476 5.834 1.359 1.00 0.00 C ATOM 383 O GLY A 32 -5.721 4.841 2.033 1.00 0.00 O ATOM 0 H GLY A 32 -4.097 5.709 3.515 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.164 7.881 1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.741 7.074 1.251 1.00 0.00 H new ATOM 387 N ARG A 33 -5.946 6.021 0.136 1.00 0.00 N ATOM 388 CA ARG A 33 -6.804 5.051 -0.524 1.00 0.00 C ATOM 389 C ARG A 33 -6.017 4.158 -1.489 1.00 0.00 C ATOM 390 O ARG A 33 -4.827 4.357 -1.707 1.00 0.00 O ATOM 391 CB ARG A 33 -7.977 5.745 -1.196 1.00 0.00 C ATOM 392 CG ARG A 33 -9.056 6.184 -0.215 1.00 0.00 C ATOM 393 CD ARG A 33 -8.479 6.931 0.980 1.00 0.00 C ATOM 394 NE ARG A 33 -9.524 7.459 1.855 1.00 0.00 N ATOM 395 CZ ARG A 33 -9.280 8.152 2.965 1.00 0.00 C ATOM 396 NH1 ARG A 33 -8.030 8.406 3.334 1.00 0.00 N ATOM 397 NH2 ARG A 33 -10.286 8.595 3.707 1.00 0.00 N ATOM 0 H ARG A 33 -5.744 6.848 -0.426 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.212 4.385 0.236 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.612 6.617 -1.739 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.416 5.072 -1.932 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.773 6.824 -0.729 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.603 5.309 0.136 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.835 6.261 1.549 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.854 7.751 0.627 1.00 0.00 H new ATOM 0 HE ARG A 33 -10.497 7.286 1.600 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.252 8.070 2.766 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.848 8.937 4.185 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.248 8.405 3.427 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.097 9.126 4.557 1.00 0.00 H new ATOM 411 N VAL A 34 -6.666 3.123 -1.994 1.00 0.00 N ATOM 412 CA VAL A 34 -6.001 2.150 -2.870 1.00 0.00 C ATOM 413 C VAL A 34 -6.314 2.327 -4.354 1.00 0.00 C ATOM 414 O VAL A 34 -7.437 2.645 -4.713 1.00 0.00 O ATOM 415 CB VAL A 34 -6.370 0.712 -2.460 1.00 0.00 C ATOM 416 CG1 VAL A 34 -7.853 0.450 -2.687 1.00 0.00 C ATOM 417 CG2 VAL A 34 -5.517 -0.299 -3.213 1.00 0.00 C ATOM 0 H VAL A 34 -7.651 2.927 -1.818 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.935 2.334 -2.740 1.00 0.00 H new ATOM 0 HB VAL A 34 -6.167 0.598 -1.395 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -8.092 -0.571 -2.391 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.441 1.148 -2.091 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.089 0.586 -3.742 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.794 -1.308 -2.908 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -5.680 -0.186 -4.285 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.465 -0.128 -2.986 1.00 0.00 H new ATOM 427 N VAL A 35 -5.323 2.067 -5.212 1.00 0.00 N ATOM 428 CA VAL A 35 -5.540 2.122 -6.657 1.00 0.00 C ATOM 429 C VAL A 35 -4.838 0.958 -7.358 1.00 0.00 C ATOM 430 O VAL A 35 -5.438 0.267 -8.181 1.00 0.00 O ATOM 431 CB VAL A 35 -5.117 3.455 -7.310 1.00 0.00 C ATOM 432 CG1 VAL A 35 -3.628 3.603 -7.385 1.00 0.00 C ATOM 433 CG2 VAL A 35 -5.738 3.586 -8.693 1.00 0.00 C ATOM 0 H VAL A 35 -4.374 1.819 -4.933 1.00 0.00 H new ATOM 0 HA VAL A 35 -6.619 2.042 -6.788 1.00 0.00 H new ATOM 0 HB VAL A 35 -5.487 4.260 -6.675 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -3.380 4.556 -7.852 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -3.208 3.571 -6.380 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -3.211 2.789 -7.978 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -5.431 4.531 -9.142 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -5.404 2.760 -9.321 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -6.824 3.561 -8.608 1.00 0.00 H new ATOM 443 N ASP A 36 -3.557 0.749 -7.025 1.00 0.00 N ATOM 444 CA ASP A 36 -2.774 -0.324 -7.624 1.00 0.00 C ATOM 445 C ASP A 36 -1.571 -0.681 -6.754 1.00 0.00 C ATOM 446 O ASP A 36 -1.214 0.055 -5.834 1.00 0.00 O ATOM 447 CB ASP A 36 -2.298 0.078 -9.023 1.00 0.00 C ATOM 448 CG ASP A 36 -3.444 0.361 -9.972 1.00 0.00 C ATOM 449 OD1 ASP A 36 -4.256 -0.556 -10.213 1.00 0.00 O ATOM 450 OD2 ASP A 36 -3.533 1.502 -10.473 1.00 0.00 O ATOM 0 H ASP A 36 -3.047 1.312 -6.344 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.417 -1.201 -7.701 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.667 0.964 -8.947 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.679 -0.719 -9.435 1.00 0.00 H new ATOM 455 N GLU A 37 -0.940 -1.809 -7.067 1.00 0.00 N ATOM 456 CA GLU A 37 0.238 -2.262 -6.332 1.00 0.00 C ATOM 457 C GLU A 37 1.368 -2.591 -7.304 1.00 0.00 C ATOM 458 O GLU A 37 1.179 -3.362 -8.244 1.00 0.00 O ATOM 459 CB GLU A 37 -0.100 -3.491 -5.486 1.00 0.00 C ATOM 460 CG GLU A 37 1.077 -4.014 -4.679 1.00 0.00 C ATOM 461 CD GLU A 37 0.722 -5.233 -3.848 1.00 0.00 C ATOM 462 OE1 GLU A 37 -0.448 -5.668 -3.898 1.00 0.00 O ATOM 463 OE2 GLU A 37 1.615 -5.753 -3.145 1.00 0.00 O ATOM 0 H GLU A 37 -1.225 -2.428 -7.826 1.00 0.00 H new ATOM 0 HA GLU A 37 0.563 -1.461 -5.668 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -0.914 -3.241 -4.806 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -0.463 -4.284 -6.140 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.893 -4.266 -5.356 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.441 -3.225 -4.021 1.00 0.00 H new ATOM 470 N THR A 38 2.541 -1.998 -7.085 1.00 0.00 N ATOM 471 CA THR A 38 3.682 -2.235 -7.961 1.00 0.00 C ATOM 472 C THR A 38 4.821 -2.916 -7.213 1.00 0.00 C ATOM 473 O THR A 38 5.000 -2.716 -6.012 1.00 0.00 O ATOM 474 CB THR A 38 4.168 -0.918 -8.561 1.00 0.00 C ATOM 475 OG1 THR A 38 3.099 -0.226 -9.181 1.00 0.00 O ATOM 476 CG2 THR A 38 5.257 -1.096 -9.597 1.00 0.00 C ATOM 0 H THR A 38 2.723 -1.355 -6.314 1.00 0.00 H new ATOM 0 HA THR A 38 3.357 -2.898 -8.763 1.00 0.00 H new ATOM 0 HB THR A 38 4.575 -0.353 -7.722 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.429 0.616 -9.558 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.556 -0.121 -9.982 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.117 -1.585 -9.140 1.00 0.00 H new ATOM 0 HG23 THR A 38 4.883 -1.711 -10.416 1.00 0.00 H new ATOM 484 N ARG A 39 5.588 -3.720 -7.939 1.00 0.00 N ATOM 485 CA ARG A 39 6.716 -4.445 -7.366 1.00 0.00 C ATOM 486 C ARG A 39 7.670 -3.515 -6.617 1.00 0.00 C ATOM 487 O ARG A 39 8.432 -3.965 -5.761 1.00 0.00 O ATOM 488 CB ARG A 39 7.478 -5.177 -8.471 1.00 0.00 C ATOM 489 CG ARG A 39 8.052 -4.245 -9.526 1.00 0.00 C ATOM 490 CD ARG A 39 8.787 -5.011 -10.614 1.00 0.00 C ATOM 491 NE ARG A 39 9.357 -4.117 -11.619 1.00 0.00 N ATOM 492 CZ ARG A 39 10.037 -4.534 -12.685 1.00 0.00 C ATOM 493 NH1 ARG A 39 10.229 -5.830 -12.894 1.00 0.00 N ATOM 494 NH2 ARG A 39 10.526 -3.651 -13.545 1.00 0.00 N ATOM 0 H ARG A 39 5.447 -3.887 -8.935 1.00 0.00 H new ATOM 0 HA ARG A 39 6.316 -5.163 -6.650 1.00 0.00 H new ATOM 0 HB2 ARG A 39 8.289 -5.751 -8.024 1.00 0.00 H new ATOM 0 HB3 ARG A 39 6.809 -5.891 -8.952 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.247 -3.661 -9.973 1.00 0.00 H new ATOM 0 HG3 ARG A 39 8.735 -3.538 -9.054 1.00 0.00 H new ATOM 0 HD2 ARG A 39 9.582 -5.606 -10.165 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.100 -5.707 -11.095 1.00 0.00 H new ATOM 0 HE ARG A 39 9.226 -3.113 -11.497 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.855 -6.514 -12.236 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.751 -6.143 -13.713 1.00 0.00 H new ATOM 0 HH21 ARG A 39 10.381 -2.653 -13.390 1.00 0.00 H new ATOM 0 HH22 ARG A 39 11.047 -3.969 -14.362 1.00 0.00 H new ATOM 508 N ASN A 40 7.646 -2.225 -6.948 1.00 0.00 N ATOM 509 CA ASN A 40 8.538 -1.270 -6.297 1.00 0.00 C ATOM 510 C ASN A 40 7.817 -0.010 -5.809 1.00 0.00 C ATOM 511 O ASN A 40 8.461 0.924 -5.334 1.00 0.00 O ATOM 512 CB ASN A 40 9.692 -0.885 -7.235 1.00 0.00 C ATOM 513 CG ASN A 40 9.259 -0.231 -8.546 1.00 0.00 C ATOM 514 OD1 ASN A 40 10.100 0.067 -9.393 1.00 0.00 O ATOM 515 ND2 ASN A 40 7.961 0.009 -8.733 1.00 0.00 N ATOM 0 H ASN A 40 7.028 -1.822 -7.653 1.00 0.00 H new ATOM 0 HA ASN A 40 8.934 -1.772 -5.414 1.00 0.00 H new ATOM 0 HB2 ASN A 40 10.359 -0.203 -6.707 1.00 0.00 H new ATOM 0 HB3 ASN A 40 10.269 -1.781 -7.465 1.00 0.00 H new ATOM 0 HD21 ASN A 40 7.643 0.450 -9.596 1.00 0.00 H new ATOM 0 HD22 ASN A 40 7.286 -0.249 -8.013 1.00 0.00 H new ATOM 522 N THR A 41 6.489 0.021 -5.910 1.00 0.00 N ATOM 523 CA THR A 41 5.737 1.184 -5.454 1.00 0.00 C ATOM 524 C THR A 41 4.285 0.827 -5.165 1.00 0.00 C ATOM 525 O THR A 41 3.793 -0.218 -5.589 1.00 0.00 O ATOM 526 CB THR A 41 5.812 2.322 -6.477 1.00 0.00 C ATOM 527 OG1 THR A 41 5.141 3.472 -5.993 1.00 0.00 O ATOM 528 CG2 THR A 41 5.205 1.973 -7.817 1.00 0.00 C ATOM 0 H THR A 41 5.921 -0.733 -6.297 1.00 0.00 H new ATOM 0 HA THR A 41 6.194 1.524 -4.525 1.00 0.00 H new ATOM 0 HB THR A 41 6.877 2.508 -6.619 1.00 0.00 H new ATOM 0 HG1 THR A 41 5.200 4.189 -6.658 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.294 2.826 -8.490 1.00 0.00 H new ATOM 0 HG22 THR A 41 5.730 1.118 -8.243 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.152 1.723 -7.686 1.00 0.00 H new ATOM 536 N LEU A 42 3.610 1.705 -4.433 1.00 0.00 N ATOM 537 CA LEU A 42 2.216 1.495 -4.073 1.00 0.00 C ATOM 538 C LEU A 42 1.371 2.645 -4.592 1.00 0.00 C ATOM 539 O LEU A 42 1.621 3.807 -4.270 1.00 0.00 O ATOM 540 CB LEU A 42 2.091 1.372 -2.551 1.00 0.00 C ATOM 541 CG LEU A 42 0.710 0.986 -2.011 1.00 0.00 C ATOM 542 CD1 LEU A 42 -0.310 2.082 -2.288 1.00 0.00 C ATOM 543 CD2 LEU A 42 0.252 -0.335 -2.614 1.00 0.00 C ATOM 0 H LEU A 42 4.009 2.573 -4.076 1.00 0.00 H new ATOM 0 HA LEU A 42 1.856 0.572 -4.527 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.812 0.630 -2.208 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.378 2.325 -2.106 1.00 0.00 H new ATOM 0 HG LEU A 42 0.791 0.865 -0.931 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.281 1.783 -1.895 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.008 3.006 -1.805 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.388 2.243 -3.363 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.731 -0.594 -2.219 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.194 -0.239 -3.698 1.00 0.00 H new ATOM 0 HD23 LEU A 42 0.964 -1.119 -2.357 1.00 0.00 H new ATOM 555 N ARG A 43 0.377 2.323 -5.404 1.00 0.00 N ATOM 556 CA ARG A 43 -0.489 3.337 -5.971 1.00 0.00 C ATOM 557 C ARG A 43 -1.752 3.481 -5.112 1.00 0.00 C ATOM 558 O ARG A 43 -2.303 2.489 -4.633 1.00 0.00 O ATOM 559 CB ARG A 43 -0.810 2.965 -7.420 1.00 0.00 C ATOM 560 CG ARG A 43 -0.964 4.166 -8.343 1.00 0.00 C ATOM 561 CD ARG A 43 0.381 4.811 -8.641 1.00 0.00 C ATOM 562 NE ARG A 43 0.255 5.931 -9.571 1.00 0.00 N ATOM 563 CZ ARG A 43 1.288 6.634 -10.030 1.00 0.00 C ATOM 564 NH1 ARG A 43 2.524 6.335 -9.650 1.00 0.00 N ATOM 565 NH2 ARG A 43 1.084 7.640 -10.871 1.00 0.00 N ATOM 0 H ARG A 43 0.152 1.368 -5.683 1.00 0.00 H new ATOM 0 HA ARG A 43 0.008 4.307 -5.976 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -0.018 2.322 -7.804 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.731 2.382 -7.440 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.434 3.853 -9.275 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.627 4.899 -7.882 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.830 5.160 -7.711 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.056 4.065 -9.061 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.680 6.189 -9.887 1.00 0.00 H new ATOM 0 HH11 ARG A 43 2.686 5.563 -9.003 1.00 0.00 H new ATOM 0 HH12 ARG A 43 3.312 6.877 -10.005 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.136 7.874 -11.165 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.875 8.179 -11.223 1.00 0.00 H new ATOM 579 N ILE A 44 -2.173 4.727 -4.886 1.00 0.00 N ATOM 580 CA ILE A 44 -3.333 5.025 -4.032 1.00 0.00 C ATOM 581 C ILE A 44 -4.492 5.712 -4.770 1.00 0.00 C ATOM 582 O ILE A 44 -4.316 6.779 -5.350 1.00 0.00 O ATOM 583 CB ILE A 44 -2.879 5.945 -2.862 1.00 0.00 C ATOM 584 CG1 ILE A 44 -2.015 5.157 -1.872 1.00 0.00 C ATOM 585 CG2 ILE A 44 -4.055 6.608 -2.148 1.00 0.00 C ATOM 586 CD1 ILE A 44 -1.508 5.992 -0.714 1.00 0.00 C ATOM 0 H ILE A 44 -1.727 5.553 -5.284 1.00 0.00 H new ATOM 0 HA ILE A 44 -3.707 4.065 -3.677 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.283 6.748 -3.295 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -2.595 4.322 -1.480 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.163 4.732 -2.403 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -3.682 7.238 -1.341 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -4.614 7.219 -2.857 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -4.710 5.840 -1.736 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -0.904 5.370 -0.054 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.900 6.812 -1.096 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -2.354 6.396 -0.158 1.00 0.00 H new ATOM 598 N GLU A 45 -5.697 5.133 -4.676 1.00 0.00 N ATOM 599 CA GLU A 45 -6.884 5.745 -5.269 1.00 0.00 C ATOM 600 C GLU A 45 -8.013 5.773 -4.255 1.00 0.00 C ATOM 601 O GLU A 45 -8.253 4.779 -3.530 1.00 0.00 O ATOM 602 CB GLU A 45 -7.358 5.047 -6.548 1.00 0.00 C ATOM 603 CG GLU A 45 -8.755 5.457 -6.995 1.00 0.00 C ATOM 604 CD GLU A 45 -9.183 4.768 -8.276 1.00 0.00 C ATOM 605 OE1 GLU A 45 -9.233 3.520 -8.288 1.00 0.00 O ATOM 606 OE2 GLU A 45 -9.467 5.475 -9.264 1.00 0.00 O ATOM 0 H GLU A 45 -5.870 4.249 -4.198 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.599 6.758 -5.552 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.653 5.263 -7.350 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.340 3.969 -6.389 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.469 5.223 -6.205 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.784 6.537 -7.141 1.00 0.00 H new ATOM 613 N MET A 46 -8.687 6.926 -4.227 1.00 0.00 N ATOM 614 CA MET A 46 -9.811 7.177 -3.335 1.00 0.00 C ATOM 615 C MET A 46 -11.127 7.073 -4.096 1.00 0.00 C ATOM 616 O MET A 46 -11.271 7.645 -5.180 1.00 0.00 O ATOM 617 CB MET A 46 -9.678 8.574 -2.726 1.00 0.00 C ATOM 618 CG MET A 46 -8.352 8.809 -2.026 1.00 0.00 C ATOM 619 SD MET A 46 -7.994 10.552 -1.754 1.00 0.00 S ATOM 620 CE MET A 46 -6.457 10.701 -2.660 1.00 0.00 C ATOM 0 H MET A 46 -8.462 7.716 -4.831 1.00 0.00 H new ATOM 0 HA MET A 46 -9.805 6.429 -2.542 1.00 0.00 H new ATOM 0 HB2 MET A 46 -9.800 9.318 -3.514 1.00 0.00 H new ATOM 0 HB3 MET A 46 -10.488 8.729 -2.013 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.358 8.292 -1.067 1.00 0.00 H new ATOM 0 HG3 MET A 46 -7.551 8.369 -2.620 1.00 0.00 H new ATOM 0 HE1 MET A 46 -6.258 11.752 -2.869 1.00 0.00 H new ATOM 0 HE2 MET A 46 -5.642 10.289 -2.065 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.533 10.153 -3.599 1.00 0.00 H new ATOM 630 N ASP A 47 -12.084 6.344 -3.522 1.00 0.00 N ATOM 631 CA ASP A 47 -13.397 6.157 -4.139 1.00 0.00 C ATOM 632 C ASP A 47 -13.967 7.475 -4.657 1.00 0.00 C ATOM 633 O ASP A 47 -14.736 7.497 -5.618 1.00 0.00 O ATOM 634 CB ASP A 47 -14.368 5.525 -3.137 1.00 0.00 C ATOM 635 CG ASP A 47 -15.744 5.289 -3.731 1.00 0.00 C ATOM 636 OD1 ASP A 47 -16.384 6.272 -4.156 1.00 0.00 O ATOM 637 OD2 ASP A 47 -16.180 4.119 -3.769 1.00 0.00 O ATOM 0 H ASP A 47 -11.973 5.871 -2.625 1.00 0.00 H new ATOM 0 HA ASP A 47 -13.270 5.488 -4.990 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -13.959 4.577 -2.788 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -14.458 6.173 -2.265 1.00 0.00 H new ATOM 642 N ASP A 48 -13.577 8.570 -4.018 1.00 0.00 N ATOM 643 CA ASP A 48 -14.040 9.894 -4.414 1.00 0.00 C ATOM 644 C ASP A 48 -13.576 10.242 -5.828 1.00 0.00 C ATOM 645 O ASP A 48 -14.051 11.207 -6.427 1.00 0.00 O ATOM 646 CB ASP A 48 -13.535 10.949 -3.428 1.00 0.00 C ATOM 647 CG ASP A 48 -14.033 10.710 -2.016 1.00 0.00 C ATOM 648 OD1 ASP A 48 -15.265 10.710 -1.814 1.00 0.00 O ATOM 649 OD2 ASP A 48 -13.190 10.521 -1.113 1.00 0.00 O ATOM 0 H ASP A 48 -12.940 8.568 -3.222 1.00 0.00 H new ATOM 0 HA ASP A 48 -15.130 9.884 -4.404 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -12.445 10.951 -3.430 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -13.856 11.936 -3.761 1.00 0.00 H new ATOM 654 N GLY A 49 -12.640 9.455 -6.354 1.00 0.00 N ATOM 655 CA GLY A 49 -12.122 9.698 -7.686 1.00 0.00 C ATOM 656 C GLY A 49 -10.775 10.386 -7.656 1.00 0.00 C ATOM 657 O GLY A 49 -10.387 11.052 -8.616 1.00 0.00 O ATOM 0 H GLY A 49 -12.231 8.651 -5.878 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.033 8.751 -8.218 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -12.830 10.312 -8.243 1.00 0.00 H new ATOM 661 N ARG A 50 -10.057 10.219 -6.550 1.00 0.00 N ATOM 662 CA ARG A 50 -8.737 10.825 -6.398 1.00 0.00 C ATOM 663 C ARG A 50 -7.639 9.779 -6.560 1.00 0.00 C ATOM 664 O ARG A 50 -7.831 8.613 -6.217 1.00 0.00 O ATOM 665 CB ARG A 50 -8.613 11.506 -5.035 1.00 0.00 C ATOM 666 CG ARG A 50 -9.622 12.621 -4.816 1.00 0.00 C ATOM 667 CD ARG A 50 -9.455 13.263 -3.447 1.00 0.00 C ATOM 668 NE ARG A 50 -10.441 14.315 -3.210 1.00 0.00 N ATOM 669 CZ ARG A 50 -10.518 15.019 -2.083 1.00 0.00 C ATOM 670 NH1 ARG A 50 -9.666 14.789 -1.090 1.00 0.00 N ATOM 671 NH2 ARG A 50 -11.446 15.955 -1.947 1.00 0.00 N ATOM 0 H ARG A 50 -10.365 9.671 -5.747 1.00 0.00 H new ATOM 0 HA ARG A 50 -8.619 11.576 -7.179 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.736 10.758 -4.252 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.607 11.913 -4.932 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.503 13.378 -5.591 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -10.632 12.223 -4.912 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -9.548 12.499 -2.675 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.452 13.681 -3.363 1.00 0.00 H new ATOM 0 HE ARG A 50 -11.110 14.522 -3.952 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -8.949 14.070 -1.189 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -9.729 15.331 -0.228 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -12.102 16.137 -2.706 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -11.504 16.494 -1.083 1.00 0.00 H new ATOM 685 N GLU A 51 -6.495 10.193 -7.095 1.00 0.00 N ATOM 686 CA GLU A 51 -5.391 9.273 -7.305 1.00 0.00 C ATOM 687 C GLU A 51 -4.053 9.880 -6.871 1.00 0.00 C ATOM 688 O GLU A 51 -3.778 11.053 -7.124 1.00 0.00 O ATOM 689 CB GLU A 51 -5.332 8.883 -8.779 1.00 0.00 C ATOM 690 CG GLU A 51 -4.824 9.989 -9.694 1.00 0.00 C ATOM 691 CD GLU A 51 -5.729 11.206 -9.701 1.00 0.00 C ATOM 692 OE1 GLU A 51 -6.915 11.062 -10.065 1.00 0.00 O ATOM 693 OE2 GLU A 51 -5.252 12.303 -9.342 1.00 0.00 O ATOM 0 H GLU A 51 -6.312 11.153 -7.388 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.564 8.389 -6.691 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -4.687 8.011 -8.888 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -6.328 8.585 -9.105 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -3.825 10.287 -9.377 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -4.734 9.602 -10.709 1.00 0.00 H new ATOM 700 N ILE A 52 -3.227 9.062 -6.226 1.00 0.00 N ATOM 701 CA ILE A 52 -1.909 9.488 -5.759 1.00 0.00 C ATOM 702 C ILE A 52 -1.004 8.274 -5.534 1.00 0.00 C ATOM 703 O ILE A 52 -1.487 7.199 -5.197 1.00 0.00 O ATOM 704 CB ILE A 52 -2.013 10.300 -4.452 1.00 0.00 C ATOM 705 CG1 ILE A 52 -0.635 10.816 -4.029 1.00 0.00 C ATOM 706 CG2 ILE A 52 -2.634 9.457 -3.348 1.00 0.00 C ATOM 707 CD1 ILE A 52 0.005 11.742 -5.052 1.00 0.00 C ATOM 0 H ILE A 52 -3.449 8.090 -6.012 1.00 0.00 H new ATOM 0 HA ILE A 52 -1.477 10.126 -6.530 1.00 0.00 H new ATOM 0 HB ILE A 52 -2.659 11.159 -4.630 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -0.729 11.345 -3.080 1.00 0.00 H new ATOM 0 HG13 ILE A 52 0.025 9.966 -3.856 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -2.699 10.046 -2.433 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -3.633 9.142 -3.649 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -2.015 8.578 -3.170 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.979 12.070 -4.687 1.00 0.00 H new ATOM 0 HD12 ILE A 52 0.131 11.211 -5.995 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.635 12.610 -5.207 1.00 0.00 H new ATOM 719 N THR A 53 0.301 8.442 -5.740 1.00 0.00 N ATOM 720 CA THR A 53 1.249 7.338 -5.572 1.00 0.00 C ATOM 721 C THR A 53 2.018 7.440 -4.252 1.00 0.00 C ATOM 722 O THR A 53 2.190 8.529 -3.704 1.00 0.00 O ATOM 723 CB THR A 53 2.231 7.317 -6.741 1.00 0.00 C ATOM 724 OG1 THR A 53 3.103 6.205 -6.646 1.00 0.00 O ATOM 725 CG2 THR A 53 3.081 8.564 -6.830 1.00 0.00 C ATOM 0 H THR A 53 0.726 9.325 -6.022 1.00 0.00 H new ATOM 0 HA THR A 53 0.676 6.411 -5.551 1.00 0.00 H new ATOM 0 HB THR A 53 1.612 7.255 -7.636 1.00 0.00 H new ATOM 0 HG1 THR A 53 3.733 6.218 -7.397 1.00 0.00 H new ATOM 0 HG21 THR A 53 3.756 8.484 -7.682 1.00 0.00 H new ATOM 0 HG22 THR A 53 2.438 9.435 -6.958 1.00 0.00 H new ATOM 0 HG23 THR A 53 3.663 8.674 -5.915 1.00 0.00 H new ATOM 733 N VAL A 54 2.484 6.292 -3.751 1.00 0.00 N ATOM 734 CA VAL A 54 3.237 6.245 -2.500 1.00 0.00 C ATOM 735 C VAL A 54 4.203 5.053 -2.478 1.00 0.00 C ATOM 736 O VAL A 54 3.776 3.904 -2.573 1.00 0.00 O ATOM 737 CB VAL A 54 2.297 6.151 -1.281 1.00 0.00 C ATOM 738 CG1 VAL A 54 3.094 6.176 0.017 1.00 0.00 C ATOM 739 CG2 VAL A 54 1.275 7.280 -1.307 1.00 0.00 C ATOM 0 H VAL A 54 2.351 5.383 -4.195 1.00 0.00 H new ATOM 0 HA VAL A 54 3.807 7.172 -2.441 1.00 0.00 H new ATOM 0 HB VAL A 54 1.762 5.203 -1.333 1.00 0.00 H new ATOM 0 HG11 VAL A 54 2.412 6.109 0.864 1.00 0.00 H new ATOM 0 HG12 VAL A 54 3.782 5.331 0.038 1.00 0.00 H new ATOM 0 HG13 VAL A 54 3.659 7.106 0.079 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.620 7.198 -0.440 1.00 0.00 H new ATOM 0 HG22 VAL A 54 1.792 8.239 -1.282 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.681 7.212 -2.218 1.00 0.00 H new ATOM 749 N PRO A 55 5.521 5.308 -2.352 1.00 0.00 N ATOM 750 CA PRO A 55 6.539 4.243 -2.321 1.00 0.00 C ATOM 751 C PRO A 55 6.355 3.281 -1.145 1.00 0.00 C ATOM 752 O PRO A 55 6.431 3.684 0.015 1.00 0.00 O ATOM 753 CB PRO A 55 7.860 5.011 -2.171 1.00 0.00 C ATOM 754 CG PRO A 55 7.555 6.397 -2.622 1.00 0.00 C ATOM 755 CD PRO A 55 6.126 6.645 -2.240 1.00 0.00 C ATOM 0 HA PRO A 55 6.487 3.617 -3.212 1.00 0.00 H new ATOM 0 HB2 PRO A 55 8.208 5.000 -1.138 1.00 0.00 H new ATOM 0 HB3 PRO A 55 8.648 4.563 -2.777 1.00 0.00 H new ATOM 0 HG2 PRO A 55 8.218 7.118 -2.145 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.695 6.498 -3.698 1.00 0.00 H new ATOM 0 HD2 PRO A 55 6.041 7.044 -1.229 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.648 7.362 -2.907 1.00 0.00 H new ATOM 763 N LYS A 56 6.114 2.006 -1.454 1.00 0.00 N ATOM 764 CA LYS A 56 5.922 0.984 -0.422 1.00 0.00 C ATOM 765 C LYS A 56 7.172 0.140 -0.196 1.00 0.00 C ATOM 766 O LYS A 56 7.168 -0.749 0.653 1.00 0.00 O ATOM 767 CB LYS A 56 4.756 0.060 -0.769 1.00 0.00 C ATOM 768 CG LYS A 56 4.905 -0.620 -2.121 1.00 0.00 C ATOM 769 CD LYS A 56 3.846 -1.692 -2.335 1.00 0.00 C ATOM 770 CE LYS A 56 4.010 -2.841 -1.352 1.00 0.00 C ATOM 771 NZ LYS A 56 2.979 -3.896 -1.557 1.00 0.00 N ATOM 0 H LYS A 56 6.047 1.656 -2.410 1.00 0.00 H new ATOM 0 HA LYS A 56 5.702 1.525 0.498 1.00 0.00 H new ATOM 0 HB2 LYS A 56 4.664 -0.702 0.005 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.831 0.636 -0.761 1.00 0.00 H new ATOM 0 HG2 LYS A 56 4.832 0.126 -2.913 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.896 -1.068 -2.195 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.855 -1.253 -2.222 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.912 -2.072 -3.355 1.00 0.00 H new ATOM 0 HE2 LYS A 56 5.003 -3.276 -1.464 1.00 0.00 H new ATOM 0 HE3 LYS A 56 3.942 -2.460 -0.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 3.155 -4.685 -0.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.035 -3.499 -1.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 3.026 -4.242 -2.537 1.00 0.00 H new ATOM 785 N GLY A 57 8.234 0.394 -0.958 1.00 0.00 N ATOM 786 CA GLY A 57 9.452 -0.390 -0.805 1.00 0.00 C ATOM 787 C GLY A 57 9.880 -0.512 0.647 1.00 0.00 C ATOM 788 O GLY A 57 10.558 -1.467 1.026 1.00 0.00 O ATOM 0 H GLY A 57 8.275 1.121 -1.672 1.00 0.00 H new ATOM 0 HA2 GLY A 57 9.295 -1.386 -1.220 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.254 0.073 -1.380 1.00 0.00 H new ATOM 792 N ILE A 58 9.459 0.447 1.460 1.00 0.00 N ATOM 793 CA ILE A 58 9.764 0.448 2.877 1.00 0.00 C ATOM 794 C ILE A 58 8.650 1.166 3.626 1.00 0.00 C ATOM 795 O ILE A 58 8.876 2.200 4.256 1.00 0.00 O ATOM 796 CB ILE A 58 11.112 1.136 3.195 1.00 0.00 C ATOM 797 CG1 ILE A 58 12.243 0.558 2.336 1.00 0.00 C ATOM 798 CG2 ILE A 58 11.439 0.997 4.677 1.00 0.00 C ATOM 799 CD1 ILE A 58 12.245 1.066 0.910 1.00 0.00 C ATOM 0 H ILE A 58 8.898 1.242 1.154 1.00 0.00 H new ATOM 0 HA ILE A 58 9.844 -0.592 3.195 1.00 0.00 H new ATOM 0 HB ILE A 58 11.019 2.195 2.955 1.00 0.00 H new ATOM 0 HG12 ILE A 58 13.199 0.800 2.800 1.00 0.00 H new ATOM 0 HG13 ILE A 58 12.160 -0.529 2.325 1.00 0.00 H new ATOM 0 HG21 ILE A 58 12.390 1.486 4.887 1.00 0.00 H new ATOM 0 HG22 ILE A 58 10.652 1.465 5.269 1.00 0.00 H new ATOM 0 HG23 ILE A 58 11.509 -0.059 4.937 1.00 0.00 H new ATOM 0 HD11 ILE A 58 13.073 0.614 0.364 1.00 0.00 H new ATOM 0 HD12 ILE A 58 11.304 0.801 0.428 1.00 0.00 H new ATOM 0 HD13 ILE A 58 12.360 2.150 0.910 1.00 0.00 H new ATOM 811 N ALA A 59 7.432 0.633 3.528 1.00 0.00 N ATOM 812 CA ALA A 59 6.290 1.268 4.179 1.00 0.00 C ATOM 813 C ALA A 59 5.289 0.280 4.781 1.00 0.00 C ATOM 814 O ALA A 59 4.557 -0.398 4.064 1.00 0.00 O ATOM 815 CB ALA A 59 5.575 2.182 3.191 1.00 0.00 C ATOM 0 H ALA A 59 7.214 -0.221 3.014 1.00 0.00 H new ATOM 0 HA ALA A 59 6.696 1.841 5.013 1.00 0.00 H new ATOM 0 HB1 ALA A 59 4.724 2.653 3.682 1.00 0.00 H new ATOM 0 HB2 ALA A 59 6.264 2.951 2.842 1.00 0.00 H new ATOM 0 HB3 ALA A 59 5.225 1.596 2.341 1.00 0.00 H new ATOM 821 N VAL A 60 5.225 0.241 6.110 1.00 0.00 N ATOM 822 CA VAL A 60 4.276 -0.624 6.799 1.00 0.00 C ATOM 823 C VAL A 60 2.889 -0.001 6.757 1.00 0.00 C ATOM 824 O VAL A 60 2.722 1.176 7.077 1.00 0.00 O ATOM 825 CB VAL A 60 4.678 -0.869 8.265 1.00 0.00 C ATOM 826 CG1 VAL A 60 4.760 0.445 9.027 1.00 0.00 C ATOM 827 CG2 VAL A 60 3.700 -1.824 8.938 1.00 0.00 C ATOM 0 H VAL A 60 5.817 0.797 6.727 1.00 0.00 H new ATOM 0 HA VAL A 60 4.275 -1.585 6.285 1.00 0.00 H new ATOM 0 HB VAL A 60 5.666 -1.330 8.276 1.00 0.00 H new ATOM 0 HG11 VAL A 60 5.045 0.249 10.061 1.00 0.00 H new ATOM 0 HG12 VAL A 60 5.505 1.090 8.561 1.00 0.00 H new ATOM 0 HG13 VAL A 60 3.789 0.939 9.006 1.00 0.00 H new ATOM 0 HG21 VAL A 60 4.002 -1.984 9.973 1.00 0.00 H new ATOM 0 HG22 VAL A 60 2.698 -1.395 8.914 1.00 0.00 H new ATOM 0 HG23 VAL A 60 3.699 -2.777 8.409 1.00 0.00 H new ATOM 837 N PHE A 61 1.893 -0.779 6.349 1.00 0.00 N ATOM 838 CA PHE A 61 0.535 -0.260 6.262 1.00 0.00 C ATOM 839 C PHE A 61 -0.513 -1.344 6.463 1.00 0.00 C ATOM 840 O PHE A 61 -0.269 -2.526 6.223 1.00 0.00 O ATOM 841 CB PHE A 61 0.323 0.443 4.917 1.00 0.00 C ATOM 842 CG PHE A 61 0.866 -0.312 3.735 1.00 0.00 C ATOM 843 CD1 PHE A 61 0.448 -1.603 3.459 1.00 0.00 C ATOM 844 CD2 PHE A 61 1.800 0.279 2.899 1.00 0.00 C ATOM 845 CE1 PHE A 61 0.954 -2.290 2.370 1.00 0.00 C ATOM 846 CE2 PHE A 61 2.307 -0.402 1.810 1.00 0.00 C ATOM 847 CZ PHE A 61 1.883 -1.689 1.545 1.00 0.00 C ATOM 0 H PHE A 61 1.998 -1.757 6.077 1.00 0.00 H new ATOM 0 HA PHE A 61 0.411 0.460 7.071 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -0.744 0.607 4.770 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.795 1.425 4.955 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -0.280 -2.078 4.100 1.00 0.00 H new ATOM 0 HD2 PHE A 61 2.136 1.285 3.102 1.00 0.00 H new ATOM 0 HE1 PHE A 61 0.622 -3.297 2.165 1.00 0.00 H new ATOM 0 HE2 PHE A 61 3.034 0.071 1.167 1.00 0.00 H new ATOM 0 HZ PHE A 61 2.277 -2.224 0.694 1.00 0.00 H new ATOM 857 N HIS A 62 -1.687 -0.914 6.911 1.00 0.00 N ATOM 858 CA HIS A 62 -2.804 -1.812 7.158 1.00 0.00 C ATOM 859 C HIS A 62 -3.980 -1.447 6.256 1.00 0.00 C ATOM 860 O HIS A 62 -4.298 -0.270 6.085 1.00 0.00 O ATOM 861 CB HIS A 62 -3.223 -1.734 8.629 1.00 0.00 C ATOM 862 CG HIS A 62 -2.175 -2.221 9.583 1.00 0.00 C ATOM 863 ND1 HIS A 62 -2.341 -2.208 10.952 1.00 0.00 N ATOM 864 CD2 HIS A 62 -0.944 -2.743 9.362 1.00 0.00 C ATOM 865 CE1 HIS A 62 -1.258 -2.698 11.531 1.00 0.00 C ATOM 866 NE2 HIS A 62 -0.397 -3.029 10.588 1.00 0.00 N ATOM 0 H HIS A 62 -1.889 0.065 7.112 1.00 0.00 H new ATOM 0 HA HIS A 62 -2.494 -2.832 6.933 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -3.471 -0.701 8.872 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -4.131 -2.321 8.770 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -0.480 -2.904 8.400 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -1.105 -2.808 12.594 1.00 0.00 H new ATOM 0 HE2 HIS A 62 0.527 -3.433 10.745 1.00 0.00 H new ATOM 875 N PHE A 63 -4.617 -2.455 5.672 1.00 0.00 N ATOM 876 CA PHE A 63 -5.749 -2.224 4.782 1.00 0.00 C ATOM 877 C PHE A 63 -7.066 -2.286 5.545 1.00 0.00 C ATOM 878 O PHE A 63 -7.456 -3.339 6.047 1.00 0.00 O ATOM 879 CB PHE A 63 -5.763 -3.251 3.647 1.00 0.00 C ATOM 880 CG PHE A 63 -4.559 -3.182 2.748 1.00 0.00 C ATOM 881 CD1 PHE A 63 -3.282 -3.341 3.257 1.00 0.00 C ATOM 882 CD2 PHE A 63 -4.713 -2.963 1.390 1.00 0.00 C ATOM 883 CE1 PHE A 63 -2.179 -3.280 2.429 1.00 0.00 C ATOM 884 CE2 PHE A 63 -3.613 -2.900 0.554 1.00 0.00 C ATOM 885 CZ PHE A 63 -2.344 -3.059 1.074 1.00 0.00 C ATOM 0 H PHE A 63 -4.370 -3.437 5.798 1.00 0.00 H new ATOM 0 HA PHE A 63 -5.637 -1.226 4.358 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.827 -4.251 4.076 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.661 -3.103 3.047 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -3.147 -3.515 4.314 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -5.704 -2.840 0.978 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -1.188 -3.405 2.839 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -3.746 -2.727 -0.504 1.00 0.00 H new ATOM 0 HZ PHE A 63 -1.483 -3.011 0.424 1.00 0.00 H new ATOM 895 N ARG A 64 -7.747 -1.151 5.629 1.00 0.00 N ATOM 896 CA ARG A 64 -9.021 -1.077 6.332 1.00 0.00 C ATOM 897 C ARG A 64 -10.181 -1.160 5.344 1.00 0.00 C ATOM 898 O ARG A 64 -10.466 -0.203 4.624 1.00 0.00 O ATOM 899 CB ARG A 64 -9.092 0.219 7.148 1.00 0.00 C ATOM 900 CG ARG A 64 -10.296 0.314 8.078 1.00 0.00 C ATOM 901 CD ARG A 64 -11.572 0.690 7.336 1.00 0.00 C ATOM 902 NE ARG A 64 -11.434 1.958 6.621 1.00 0.00 N ATOM 903 CZ ARG A 64 -12.423 2.538 5.945 1.00 0.00 C ATOM 904 NH1 ARG A 64 -13.627 1.980 5.908 1.00 0.00 N ATOM 905 NH2 ARG A 64 -12.211 3.683 5.311 1.00 0.00 N ATOM 0 H ARG A 64 -7.439 -0.269 5.219 1.00 0.00 H new ATOM 0 HA ARG A 64 -9.099 -1.923 7.015 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -8.182 0.310 7.741 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -9.111 1.065 6.461 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -10.440 -0.642 8.581 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -10.097 1.055 8.852 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -11.827 -0.099 6.629 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -12.397 0.761 8.045 1.00 0.00 H new ATOM 0 HE ARG A 64 -10.527 2.425 6.641 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -13.798 1.103 6.399 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -14.381 2.429 5.388 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -11.290 4.120 5.341 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -12.969 4.127 4.793 1.00 0.00 H new ATOM 919 N THR A 65 -10.842 -2.314 5.311 1.00 0.00 N ATOM 920 CA THR A 65 -11.965 -2.530 4.405 1.00 0.00 C ATOM 921 C THR A 65 -13.248 -1.905 4.957 1.00 0.00 C ATOM 922 O THR A 65 -13.567 -2.067 6.137 1.00 0.00 O ATOM 923 CB THR A 65 -12.174 -4.028 4.175 1.00 0.00 C ATOM 924 OG1 THR A 65 -10.995 -4.623 3.661 1.00 0.00 O ATOM 925 CG2 THR A 65 -13.298 -4.338 3.212 1.00 0.00 C ATOM 0 H THR A 65 -10.619 -3.115 5.902 1.00 0.00 H new ATOM 0 HA THR A 65 -11.731 -2.048 3.456 1.00 0.00 H new ATOM 0 HB THR A 65 -12.433 -4.436 5.152 1.00 0.00 H new ATOM 0 HG1 THR A 65 -11.146 -5.581 3.522 1.00 0.00 H new ATOM 0 HG21 THR A 65 -13.390 -5.418 3.096 1.00 0.00 H new ATOM 0 HG22 THR A 65 -14.232 -3.934 3.601 1.00 0.00 H new ATOM 0 HG23 THR A 65 -13.083 -3.886 2.244 1.00 0.00 H new ATOM 933 N PRO A 66 -14.005 -1.180 4.107 1.00 0.00 N ATOM 934 CA PRO A 66 -15.257 -0.530 4.514 1.00 0.00 C ATOM 935 C PRO A 66 -16.172 -1.460 5.305 1.00 0.00 C ATOM 936 O PRO A 66 -16.926 -1.013 6.171 1.00 0.00 O ATOM 937 CB PRO A 66 -15.901 -0.145 3.182 1.00 0.00 C ATOM 938 CG PRO A 66 -14.753 0.049 2.255 1.00 0.00 C ATOM 939 CD PRO A 66 -13.700 -0.937 2.682 1.00 0.00 C ATOM 0 HA PRO A 66 -15.079 0.315 5.179 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -16.572 -0.926 2.825 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -16.493 0.765 3.276 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -15.053 -0.125 1.222 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -14.376 1.070 2.310 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -13.752 -1.856 2.099 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -12.696 -0.533 2.551 1.00 0.00 H new ATOM 947 N GLN A 67 -16.100 -2.753 5.007 1.00 0.00 N ATOM 948 CA GLN A 67 -16.921 -3.745 5.697 1.00 0.00 C ATOM 949 C GLN A 67 -16.604 -3.778 7.191 1.00 0.00 C ATOM 950 O GLN A 67 -17.364 -4.336 7.982 1.00 0.00 O ATOM 951 CB GLN A 67 -16.700 -5.132 5.091 1.00 0.00 C ATOM 952 CG GLN A 67 -17.084 -5.224 3.624 1.00 0.00 C ATOM 953 CD GLN A 67 -16.875 -6.612 3.054 1.00 0.00 C ATOM 954 OE1 GLN A 67 -17.468 -7.584 3.524 1.00 0.00 O ATOM 955 NE2 GLN A 67 -16.030 -6.714 2.035 1.00 0.00 N ATOM 0 H GLN A 67 -15.483 -3.140 4.293 1.00 0.00 H new ATOM 0 HA GLN A 67 -17.966 -3.460 5.572 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -15.650 -5.404 5.201 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -17.279 -5.862 5.656 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -18.130 -4.941 3.507 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -16.494 -4.508 3.052 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -15.560 -5.883 1.677 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -15.851 -7.624 1.610 1.00 0.00 H new ATOM 964 N GLY A 68 -15.478 -3.181 7.573 1.00 0.00 N ATOM 965 CA GLY A 68 -15.085 -3.160 8.968 1.00 0.00 C ATOM 966 C GLY A 68 -13.985 -4.158 9.271 1.00 0.00 C ATOM 967 O GLY A 68 -13.991 -4.801 10.320 1.00 0.00 O ATOM 0 H GLY A 68 -14.831 -2.711 6.939 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -14.747 -2.158 9.233 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -15.952 -3.378 9.591 1.00 0.00 H new ATOM 971 N GLU A 69 -13.034 -4.281 8.351 1.00 0.00 N ATOM 972 CA GLU A 69 -11.917 -5.205 8.523 1.00 0.00 C ATOM 973 C GLU A 69 -10.591 -4.457 8.460 1.00 0.00 C ATOM 974 O GLU A 69 -10.454 -3.480 7.725 1.00 0.00 O ATOM 975 CB GLU A 69 -11.952 -6.293 7.450 1.00 0.00 C ATOM 976 CG GLU A 69 -13.224 -7.124 7.466 1.00 0.00 C ATOM 977 CD GLU A 69 -13.237 -8.190 6.390 1.00 0.00 C ATOM 978 OE1 GLU A 69 -13.156 -7.831 5.197 1.00 0.00 O ATOM 979 OE2 GLU A 69 -13.328 -9.386 6.740 1.00 0.00 O ATOM 0 H GLU A 69 -13.014 -3.753 7.479 1.00 0.00 H new ATOM 0 HA GLU A 69 -12.010 -5.674 9.503 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -11.844 -5.828 6.470 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -11.095 -6.953 7.586 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -13.332 -7.597 8.442 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -14.084 -6.468 7.333 1.00 0.00 H new ATOM 986 N LEU A 70 -9.616 -4.918 9.240 1.00 0.00 N ATOM 987 CA LEU A 70 -8.304 -4.285 9.271 1.00 0.00 C ATOM 988 C LEU A 70 -7.201 -5.310 9.019 1.00 0.00 C ATOM 989 O LEU A 70 -6.931 -6.168 9.859 1.00 0.00 O ATOM 990 CB LEU A 70 -8.091 -3.587 10.619 1.00 0.00 C ATOM 991 CG LEU A 70 -6.844 -2.704 10.720 1.00 0.00 C ATOM 992 CD1 LEU A 70 -5.579 -3.550 10.709 1.00 0.00 C ATOM 993 CD2 LEU A 70 -6.818 -1.695 9.580 1.00 0.00 C ATOM 0 H LEU A 70 -9.711 -5.725 9.856 1.00 0.00 H new ATOM 0 HA LEU A 70 -8.259 -3.540 8.477 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -8.966 -2.973 10.832 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -8.039 -4.348 11.397 1.00 0.00 H new ATOM 0 HG LEU A 70 -6.883 -2.163 11.666 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -4.706 -2.901 10.782 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -5.593 -4.236 11.556 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -5.531 -4.120 9.781 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -5.926 -1.074 9.664 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -6.804 -2.223 8.627 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -7.706 -1.064 9.632 1.00 0.00 H new ATOM 1005 N VAL A 71 -6.566 -5.210 7.854 1.00 0.00 N ATOM 1006 CA VAL A 71 -5.488 -6.121 7.483 1.00 0.00 C ATOM 1007 C VAL A 71 -4.129 -5.460 7.694 1.00 0.00 C ATOM 1008 O VAL A 71 -4.037 -4.238 7.782 1.00 0.00 O ATOM 1009 CB VAL A 71 -5.613 -6.570 6.013 1.00 0.00 C ATOM 1010 CG1 VAL A 71 -4.525 -7.573 5.658 1.00 0.00 C ATOM 1011 CG2 VAL A 71 -6.993 -7.156 5.750 1.00 0.00 C ATOM 0 H VAL A 71 -6.781 -4.505 7.149 1.00 0.00 H new ATOM 0 HA VAL A 71 -5.569 -6.998 8.125 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.484 -5.694 5.377 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -4.634 -7.875 4.616 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -3.547 -7.115 5.802 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -4.614 -8.449 6.301 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -7.063 -7.468 4.708 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -7.152 -8.018 6.398 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -7.753 -6.403 5.956 1.00 0.00 H new ATOM 1021 N GLU A 72 -3.075 -6.268 7.786 1.00 0.00 N ATOM 1022 CA GLU A 72 -1.734 -5.738 8.001 1.00 0.00 C ATOM 1023 C GLU A 72 -0.777 -6.152 6.886 1.00 0.00 C ATOM 1024 O GLU A 72 -0.864 -7.258 6.354 1.00 0.00 O ATOM 1025 CB GLU A 72 -1.182 -6.211 9.349 1.00 0.00 C ATOM 1026 CG GLU A 72 -2.074 -5.875 10.534 1.00 0.00 C ATOM 1027 CD GLU A 72 -3.374 -6.655 10.526 1.00 0.00 C ATOM 1028 OE1 GLU A 72 -3.319 -7.900 10.585 1.00 0.00 O ATOM 1029 OE2 GLU A 72 -4.446 -6.020 10.457 1.00 0.00 O ATOM 0 H GLU A 72 -3.124 -7.284 7.715 1.00 0.00 H new ATOM 0 HA GLU A 72 -1.812 -4.651 7.998 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -1.036 -7.291 9.312 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -0.201 -5.762 9.506 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -1.536 -6.082 11.459 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -2.295 -4.808 10.526 1.00 0.00 H new ATOM 1036 N ILE A 73 0.147 -5.254 6.553 1.00 0.00 N ATOM 1037 CA ILE A 73 1.144 -5.507 5.520 1.00 0.00 C ATOM 1038 C ILE A 73 2.436 -4.766 5.853 1.00 0.00 C ATOM 1039 O ILE A 73 2.401 -3.662 6.398 1.00 0.00 O ATOM 1040 CB ILE A 73 0.648 -5.069 4.125 1.00 0.00 C ATOM 1041 CG1 ILE A 73 -0.649 -5.797 3.763 1.00 0.00 C ATOM 1042 CG2 ILE A 73 1.717 -5.335 3.072 1.00 0.00 C ATOM 1043 CD1 ILE A 73 -0.491 -7.301 3.642 1.00 0.00 C ATOM 0 H ILE A 73 0.224 -4.336 6.990 1.00 0.00 H new ATOM 0 HA ILE A 73 1.325 -6.582 5.493 1.00 0.00 H new ATOM 0 HB ILE A 73 0.447 -3.998 4.152 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -1.401 -5.579 4.521 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.025 -5.403 2.819 1.00 0.00 H new ATOM 0 HG21 ILE A 73 1.351 -5.021 2.095 1.00 0.00 H new ATOM 0 HG22 ILE A 73 2.619 -4.775 3.319 1.00 0.00 H new ATOM 0 HG23 ILE A 73 1.947 -6.400 3.048 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -1.451 -7.748 3.384 1.00 0.00 H new ATOM 0 HD12 ILE A 73 0.237 -7.529 2.863 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -0.145 -7.708 4.592 1.00 0.00 H new ATOM 1055 N ASP A 74 3.575 -5.378 5.544 1.00 0.00 N ATOM 1056 CA ASP A 74 4.864 -4.762 5.840 1.00 0.00 C ATOM 1057 C ASP A 74 5.577 -4.293 4.574 1.00 0.00 C ATOM 1058 O ASP A 74 6.221 -5.077 3.881 1.00 0.00 O ATOM 1059 CB ASP A 74 5.757 -5.743 6.601 1.00 0.00 C ATOM 1060 CG ASP A 74 5.139 -6.197 7.909 1.00 0.00 C ATOM 1061 OD1 ASP A 74 4.018 -5.748 8.226 1.00 0.00 O ATOM 1062 OD2 ASP A 74 5.779 -7.003 8.619 1.00 0.00 O ATOM 0 H ASP A 74 3.632 -6.291 5.093 1.00 0.00 H new ATOM 0 HA ASP A 74 4.670 -3.886 6.459 1.00 0.00 H new ATOM 0 HB2 ASP A 74 5.952 -6.613 5.974 1.00 0.00 H new ATOM 0 HB3 ASP A 74 6.719 -5.272 6.802 1.00 0.00 H new ATOM 1067 N GLY A 75 5.474 -2.999 4.300 1.00 0.00 N ATOM 1068 CA GLY A 75 6.120 -2.416 3.143 1.00 0.00 C ATOM 1069 C GLY A 75 7.631 -2.491 3.210 1.00 0.00 C ATOM 1070 O GLY A 75 8.306 -2.190 2.232 1.00 0.00 O ATOM 0 H GLY A 75 4.947 -2.336 4.868 1.00 0.00 H new ATOM 0 HA2 GLY A 75 5.776 -2.928 2.245 1.00 0.00 H new ATOM 0 HA3 GLY A 75 5.817 -1.373 3.051 1.00 0.00 H new ATOM 1074 N ARG A 76 8.168 -2.834 4.380 1.00 0.00 N ATOM 1075 CA ARG A 76 9.613 -2.905 4.561 1.00 0.00 C ATOM 1076 C ARG A 76 10.219 -4.118 3.865 1.00 0.00 C ATOM 1077 O ARG A 76 11.063 -3.983 2.978 1.00 0.00 O ATOM 1078 CB ARG A 76 9.975 -2.940 6.048 1.00 0.00 C ATOM 1079 CG ARG A 76 9.560 -1.697 6.818 1.00 0.00 C ATOM 1080 CD ARG A 76 10.213 -1.661 8.192 1.00 0.00 C ATOM 1081 NE ARG A 76 9.812 -0.488 8.966 1.00 0.00 N ATOM 1082 CZ ARG A 76 8.606 -0.331 9.505 1.00 0.00 C ATOM 1083 NH1 ARG A 76 7.692 -1.287 9.392 1.00 0.00 N ATOM 1084 NH2 ARG A 76 8.317 0.780 10.168 1.00 0.00 N ATOM 0 H ARG A 76 7.625 -3.066 5.212 1.00 0.00 H new ATOM 0 HA ARG A 76 10.029 -2.007 4.105 1.00 0.00 H new ATOM 0 HB2 ARG A 76 9.505 -3.811 6.505 1.00 0.00 H new ATOM 0 HB3 ARG A 76 11.053 -3.072 6.145 1.00 0.00 H new ATOM 0 HG2 ARG A 76 9.840 -0.806 6.255 1.00 0.00 H new ATOM 0 HG3 ARG A 76 8.476 -1.678 6.927 1.00 0.00 H new ATOM 0 HD2 ARG A 76 9.948 -2.564 8.742 1.00 0.00 H new ATOM 0 HD3 ARG A 76 11.297 -1.664 8.077 1.00 0.00 H new ATOM 0 HE ARG A 76 10.498 0.255 9.101 1.00 0.00 H new ATOM 0 HH11 ARG A 76 7.913 -2.147 8.890 1.00 0.00 H new ATOM 0 HH12 ARG A 76 6.769 -1.162 9.807 1.00 0.00 H new ATOM 0 HH21 ARG A 76 9.019 1.514 10.264 1.00 0.00 H new ATOM 0 HH22 ARG A 76 7.393 0.901 10.582 1.00 0.00 H new