USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 336 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 13 MET CE :methyl 178:sc= -7.39! (180deg=-2.92!) USER MOD Set 1.2: A 27 ASN : amide:sc= -10.5! C(o=-18!,f=-34!) USER MOD Set 2.1: A 9 THR OG1 : rot 37:sc= 0.19 USER MOD Set 2.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.341 X(o=-0.34,f=-0.67) USER MOD Single : A 19 MET CE :methyl -141:sc= -10.4! (180deg=-11.3!) USER MOD Single : A 22 CYS SG : rot 180:sc= 0.00103 USER MOD Single : A 25 GLN : amide:sc= -0.159 K(o=-0.16,f=-2.1!) USER MOD Single : A 32 LYS NZ :NH3+ 150:sc= -0.399 (180deg=-1.65!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -1.34 X(o=-1.3,f=-1.3) USER MOD Single : A 35 ASN : amide:sc=-0.000962 X(o=-0.00096,f=-0.072) USER MOD Single : A 37 ASN : amide:sc= -1.36 K(o=-1.4,f=-6!) USER MOD Single : A 40 GLN : amide:sc= -1.18 K(o=-1.2,f=-4.7!) USER MOD Single : A 43 THR OG1 : rot 83:sc= 1.16 USER MOD Single : A 47 GLN : amide:sc= -0.256 X(o=-0.26,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 9 -4.668 6.556 -1.556 1.00 0.00 N ATOM 84 CA THR A 9 -4.941 5.206 -1.082 1.00 0.00 C ATOM 85 C THR A 9 -5.706 4.400 -2.126 1.00 0.00 C ATOM 86 O THR A 9 -5.378 3.246 -2.396 1.00 0.00 O ATOM 87 CB THR A 9 -5.749 5.224 0.230 1.00 0.00 C ATOM 88 OG1 THR A 9 -5.139 6.117 1.168 1.00 0.00 O ATOM 89 CG2 THR A 9 -5.835 3.829 0.831 1.00 0.00 C ATOM 0 HA THR A 9 -3.976 4.734 -0.899 1.00 0.00 H new ATOM 0 HB THR A 9 -6.759 5.568 0.005 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.777 6.893 0.692 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.410 3.866 1.756 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.326 3.159 0.126 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.831 3.461 1.042 1.00 0.00 H new ATOM 97 N ALA A 10 -6.728 5.017 -2.710 1.00 0.00 N ATOM 98 CA ALA A 10 -7.539 4.358 -3.726 1.00 0.00 C ATOM 99 C ALA A 10 -6.673 3.847 -4.872 1.00 0.00 C ATOM 100 O ALA A 10 -6.825 2.710 -5.319 1.00 0.00 O ATOM 101 CB ALA A 10 -8.604 5.310 -4.251 1.00 0.00 C ATOM 0 H ALA A 10 -7.014 5.973 -2.497 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.029 3.501 -3.265 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.202 4.804 -5.009 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.249 5.624 -3.430 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.125 6.185 -4.691 1.00 0.00 H new ATOM 107 N ALA A 11 -5.764 4.694 -5.344 1.00 0.00 N ATOM 108 CA ALA A 11 -4.872 4.327 -6.438 1.00 0.00 C ATOM 109 C ALA A 11 -4.280 2.939 -6.220 1.00 0.00 C ATOM 110 O ALA A 11 -4.552 2.010 -6.982 1.00 0.00 O ATOM 111 CB ALA A 11 -3.764 5.359 -6.584 1.00 0.00 C ATOM 0 H ALA A 11 -5.626 5.639 -4.986 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.455 4.304 -7.359 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.106 5.072 -7.404 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.201 6.335 -6.794 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.190 5.410 -5.659 1.00 0.00 H new ATOM 117 N LEU A 12 -3.468 2.804 -5.178 1.00 0.00 N ATOM 118 CA LEU A 12 -2.835 1.528 -4.860 1.00 0.00 C ATOM 119 C LEU A 12 -3.882 0.463 -4.551 1.00 0.00 C ATOM 120 O LEU A 12 -3.917 -0.590 -5.188 1.00 0.00 O ATOM 121 CB LEU A 12 -1.888 1.688 -3.670 1.00 0.00 C ATOM 122 CG LEU A 12 -0.606 2.479 -3.934 1.00 0.00 C ATOM 123 CD1 LEU A 12 0.179 1.856 -5.078 1.00 0.00 C ATOM 124 CD2 LEU A 12 -0.929 3.934 -4.237 1.00 0.00 C ATOM 0 H LEU A 12 -3.232 3.562 -4.538 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.263 1.208 -5.731 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.432 2.176 -2.861 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.612 0.695 -3.315 1.00 0.00 H new ATOM 0 HG LEU A 12 0.010 2.445 -3.036 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.088 2.432 -5.252 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.443 0.830 -4.822 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.431 1.859 -5.982 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.005 4.481 -4.422 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.566 3.989 -5.120 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.448 4.376 -3.387 1.00 0.00 H new ATOM 136 N MET A 13 -4.735 0.746 -3.572 1.00 0.00 N ATOM 137 CA MET A 13 -5.786 -0.187 -3.182 1.00 0.00 C ATOM 138 C MET A 13 -6.359 -0.902 -4.401 1.00 0.00 C ATOM 139 O MET A 13 -6.631 -2.102 -4.358 1.00 0.00 O ATOM 140 CB MET A 13 -6.902 0.550 -2.438 1.00 0.00 C ATOM 141 CG MET A 13 -6.689 0.615 -0.934 1.00 0.00 C ATOM 142 SD MET A 13 -7.318 -0.844 -0.081 1.00 0.00 S ATOM 143 CE MET A 13 -6.180 -0.946 1.299 1.00 0.00 C ATOM 0 H MET A 13 -4.719 1.613 -3.035 1.00 0.00 H new ATOM 0 HA MET A 13 -5.347 -0.932 -2.519 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.981 1.564 -2.830 1.00 0.00 H new ATOM 0 HB3 MET A 13 -7.852 0.055 -2.641 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.624 0.722 -0.726 1.00 0.00 H new ATOM 0 HG3 MET A 13 -7.182 1.503 -0.539 1.00 0.00 H new ATOM 0 HE1 MET A 13 -6.461 -1.781 1.941 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.168 -1.100 0.925 1.00 0.00 H new ATOM 0 HE3 MET A 13 -6.218 -0.019 1.871 1.00 0.00 H new ATOM 153 N ALA A 14 -6.540 -0.158 -5.487 1.00 0.00 N ATOM 154 CA ALA A 14 -7.078 -0.722 -6.719 1.00 0.00 C ATOM 155 C ALA A 14 -6.144 -1.782 -7.292 1.00 0.00 C ATOM 156 O ALA A 14 -6.506 -2.955 -7.393 1.00 0.00 O ATOM 157 CB ALA A 14 -7.322 0.378 -7.741 1.00 0.00 C ATOM 0 H ALA A 14 -6.322 0.837 -5.539 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.028 -1.202 -6.485 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.724 -0.058 -8.656 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.035 1.097 -7.338 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.382 0.884 -7.962 1.00 0.00 H new ATOM 163 N HIS A 15 -4.940 -1.362 -7.668 1.00 0.00 N ATOM 164 CA HIS A 15 -3.953 -2.275 -8.232 1.00 0.00 C ATOM 165 C HIS A 15 -4.041 -3.647 -7.570 1.00 0.00 C ATOM 166 O HIS A 15 -4.290 -4.654 -8.234 1.00 0.00 O ATOM 167 CB HIS A 15 -2.544 -1.705 -8.064 1.00 0.00 C ATOM 168 CG HIS A 15 -2.116 -0.824 -9.196 1.00 0.00 C ATOM 169 ND1 HIS A 15 -2.610 -0.950 -10.477 1.00 0.00 N ATOM 170 CD2 HIS A 15 -1.235 0.203 -9.234 1.00 0.00 C ATOM 171 CE1 HIS A 15 -2.050 -0.040 -11.254 1.00 0.00 C ATOM 172 NE2 HIS A 15 -1.212 0.673 -10.524 1.00 0.00 N ATOM 0 H HIS A 15 -4.625 -0.395 -7.592 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.166 -2.389 -9.295 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.499 -1.137 -7.135 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -1.837 -2.529 -7.968 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.657 0.582 -8.404 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.245 0.097 -12.307 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.641 1.447 -10.863 1.00 0.00 H new ATOM 181 N LEU A 16 -3.836 -3.680 -6.258 1.00 0.00 N ATOM 182 CA LEU A 16 -3.892 -4.928 -5.505 1.00 0.00 C ATOM 183 C LEU A 16 -5.141 -5.726 -5.866 1.00 0.00 C ATOM 184 O LEU A 16 -5.052 -6.871 -6.311 1.00 0.00 O ATOM 185 CB LEU A 16 -3.873 -4.642 -4.003 1.00 0.00 C ATOM 186 CG LEU A 16 -2.502 -4.341 -3.394 1.00 0.00 C ATOM 187 CD1 LEU A 16 -1.518 -5.454 -3.718 1.00 0.00 C ATOM 188 CD2 LEU A 16 -1.979 -3.002 -3.895 1.00 0.00 C ATOM 0 H LEU A 16 -3.629 -2.856 -5.693 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.016 -5.521 -5.767 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.530 -3.794 -3.806 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.298 -5.501 -3.484 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.611 -4.284 -2.311 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.549 -5.222 -3.277 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.887 -6.395 -3.311 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.412 -5.543 -4.799 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.003 -2.804 -3.452 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.885 -3.031 -4.981 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.673 -2.211 -3.612 1.00 0.00 H new ATOM 200 N PHE A 17 -6.304 -5.113 -5.675 1.00 0.00 N ATOM 201 CA PHE A 17 -7.572 -5.765 -5.982 1.00 0.00 C ATOM 202 C PHE A 17 -7.573 -6.308 -7.408 1.00 0.00 C ATOM 203 O PHE A 17 -8.133 -7.370 -7.678 1.00 0.00 O ATOM 204 CB PHE A 17 -8.732 -4.786 -5.796 1.00 0.00 C ATOM 205 CG PHE A 17 -9.305 -4.791 -4.407 1.00 0.00 C ATOM 206 CD1 PHE A 17 -9.923 -5.924 -3.903 1.00 0.00 C ATOM 207 CD2 PHE A 17 -9.225 -3.663 -3.606 1.00 0.00 C ATOM 208 CE1 PHE A 17 -10.451 -5.932 -2.625 1.00 0.00 C ATOM 209 CE2 PHE A 17 -9.750 -3.666 -2.328 1.00 0.00 C ATOM 210 CZ PHE A 17 -10.365 -4.801 -1.837 1.00 0.00 C ATOM 0 H PHE A 17 -6.395 -4.165 -5.309 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.698 -6.601 -5.294 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.389 -3.779 -6.035 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.521 -5.031 -6.507 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.993 -6.811 -4.515 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.747 -2.772 -3.985 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -10.930 -6.822 -2.244 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -9.679 -2.781 -1.713 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.778 -4.804 -0.839 1.00 0.00 H new ATOM 220 N GLU A 18 -6.943 -5.570 -8.316 1.00 0.00 N ATOM 221 CA GLU A 18 -6.872 -5.976 -9.715 1.00 0.00 C ATOM 222 C GLU A 18 -5.982 -7.204 -9.880 1.00 0.00 C ATOM 223 O GLU A 18 -6.432 -8.253 -10.341 1.00 0.00 O ATOM 224 CB GLU A 18 -6.342 -4.828 -10.576 1.00 0.00 C ATOM 225 CG GLU A 18 -7.354 -3.716 -10.798 1.00 0.00 C ATOM 226 CD GLU A 18 -8.420 -4.091 -11.809 1.00 0.00 C ATOM 227 OE1 GLU A 18 -8.967 -5.209 -11.709 1.00 0.00 O ATOM 228 OE2 GLU A 18 -8.707 -3.265 -12.701 1.00 0.00 O ATOM 0 H GLU A 18 -6.474 -4.688 -8.108 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.879 -6.232 -10.044 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.454 -4.410 -10.102 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.032 -5.224 -11.543 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -7.830 -3.468 -9.849 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.835 -2.820 -11.138 1.00 0.00 H new ATOM 235 N MET A 19 -4.716 -7.065 -9.501 1.00 0.00 N ATOM 236 CA MET A 19 -3.762 -8.163 -9.607 1.00 0.00 C ATOM 237 C MET A 19 -4.368 -9.462 -9.085 1.00 0.00 C ATOM 238 O MET A 19 -4.608 -10.397 -9.847 1.00 0.00 O ATOM 239 CB MET A 19 -2.485 -7.834 -8.832 1.00 0.00 C ATOM 240 CG MET A 19 -1.509 -6.965 -9.609 1.00 0.00 C ATOM 241 SD MET A 19 -0.190 -6.305 -8.572 1.00 0.00 S ATOM 242 CE MET A 19 -1.141 -5.477 -7.300 1.00 0.00 C ATOM 0 H MET A 19 -4.327 -6.203 -9.118 1.00 0.00 H new ATOM 0 HA MET A 19 -3.515 -8.296 -10.660 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.753 -7.326 -7.906 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.989 -8.764 -8.554 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.072 -7.550 -10.418 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.051 -6.139 -10.070 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.654 -4.539 -7.034 1.00 0.00 H new ATOM 0 HE2 MET A 19 -2.145 -5.272 -7.672 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.204 -6.116 -6.419 1.00 0.00 H new ATOM 252 N GLY A 20 -4.612 -9.513 -7.778 1.00 0.00 N ATOM 253 CA GLY A 20 -5.187 -10.702 -7.177 1.00 0.00 C ATOM 254 C GLY A 20 -5.102 -10.684 -5.663 1.00 0.00 C ATOM 255 O GLY A 20 -4.925 -11.727 -5.032 1.00 0.00 O ATOM 0 H GLY A 20 -4.422 -8.752 -7.126 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.231 -10.790 -7.478 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.671 -11.584 -7.557 1.00 0.00 H new ATOM 259 N PHE A 21 -5.228 -9.498 -5.079 1.00 0.00 N ATOM 260 CA PHE A 21 -5.162 -9.348 -3.630 1.00 0.00 C ATOM 261 C PHE A 21 -6.467 -8.777 -3.082 1.00 0.00 C ATOM 262 O PHE A 21 -6.707 -7.571 -3.155 1.00 0.00 O ATOM 263 CB PHE A 21 -3.992 -8.441 -3.242 1.00 0.00 C ATOM 264 CG PHE A 21 -2.646 -9.043 -3.529 1.00 0.00 C ATOM 265 CD1 PHE A 21 -2.073 -9.945 -2.648 1.00 0.00 C ATOM 266 CD2 PHE A 21 -1.954 -8.706 -4.681 1.00 0.00 C ATOM 267 CE1 PHE A 21 -0.835 -10.501 -2.909 1.00 0.00 C ATOM 268 CE2 PHE A 21 -0.716 -9.259 -4.949 1.00 0.00 C ATOM 269 CZ PHE A 21 -0.155 -10.156 -4.061 1.00 0.00 C ATOM 0 H PHE A 21 -5.376 -8.626 -5.587 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.007 -10.335 -3.195 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.081 -7.497 -3.779 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.059 -8.210 -2.179 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.600 -10.217 -1.746 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.387 -8.003 -5.377 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.400 -11.204 -2.214 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.188 -8.990 -5.852 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.814 -10.587 -4.267 1.00 0.00 H new ATOM 279 N CYS A 22 -7.305 -9.650 -2.535 1.00 0.00 N ATOM 280 CA CYS A 22 -8.586 -9.234 -1.976 1.00 0.00 C ATOM 281 C CYS A 22 -8.476 -9.013 -0.471 1.00 0.00 C ATOM 282 O CYS A 22 -9.425 -9.260 0.273 1.00 0.00 O ATOM 283 CB CYS A 22 -9.660 -10.282 -2.273 1.00 0.00 C ATOM 284 SG CYS A 22 -9.369 -11.882 -1.483 1.00 0.00 S ATOM 0 H CYS A 22 -7.120 -10.651 -2.467 1.00 0.00 H new ATOM 0 HA CYS A 22 -8.870 -8.291 -2.444 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -10.627 -9.898 -1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -9.722 -10.427 -3.351 1.00 0.00 H new ATOM 0 HG CYS A 22 -10.331 -12.700 -1.792 1.00 0.00 H new ATOM 290 N ASP A 23 -7.312 -8.548 -0.030 1.00 0.00 N ATOM 291 CA ASP A 23 -7.078 -8.294 1.386 1.00 0.00 C ATOM 292 C ASP A 23 -6.723 -6.830 1.624 1.00 0.00 C ATOM 293 O ASP A 23 -5.550 -6.480 1.761 1.00 0.00 O ATOM 294 CB ASP A 23 -5.958 -9.195 1.910 1.00 0.00 C ATOM 295 CG ASP A 23 -6.465 -10.559 2.337 1.00 0.00 C ATOM 296 OD1 ASP A 23 -7.618 -10.643 2.810 1.00 0.00 O ATOM 297 OD2 ASP A 23 -5.708 -11.542 2.198 1.00 0.00 O ATOM 0 H ASP A 23 -6.516 -8.340 -0.633 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.997 -8.519 1.927 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.202 -9.318 1.135 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.471 -8.710 2.756 1.00 0.00 H new ATOM 302 N ARG A 24 -7.742 -5.979 1.672 1.00 0.00 N ATOM 303 CA ARG A 24 -7.537 -4.552 1.891 1.00 0.00 C ATOM 304 C ARG A 24 -7.178 -4.272 3.348 1.00 0.00 C ATOM 305 O ARG A 24 -6.690 -3.192 3.679 1.00 0.00 O ATOM 306 CB ARG A 24 -8.793 -3.769 1.504 1.00 0.00 C ATOM 307 CG ARG A 24 -9.817 -3.668 2.623 1.00 0.00 C ATOM 308 CD ARG A 24 -11.174 -3.226 2.098 1.00 0.00 C ATOM 309 NE ARG A 24 -12.271 -3.752 2.906 1.00 0.00 N ATOM 310 CZ ARG A 24 -12.801 -4.957 2.731 1.00 0.00 C ATOM 311 NH1 ARG A 24 -12.337 -5.757 1.781 1.00 0.00 N ATOM 312 NH2 ARG A 24 -13.797 -5.365 3.507 1.00 0.00 N ATOM 0 H ARG A 24 -8.718 -6.253 1.562 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.708 -4.229 1.262 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.504 -2.764 1.196 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.257 -4.246 0.641 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.914 -4.635 3.117 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.468 -2.960 3.374 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.221 -2.137 2.087 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.290 -3.560 1.067 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.651 -3.161 3.646 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.571 -5.447 1.183 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.746 -6.682 1.649 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.157 -4.753 4.239 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.203 -6.291 3.371 1.00 0.00 H new ATOM 326 N GLN A 25 -7.425 -5.251 4.211 1.00 0.00 N ATOM 327 CA GLN A 25 -7.129 -5.109 5.632 1.00 0.00 C ATOM 328 C GLN A 25 -5.645 -5.329 5.904 1.00 0.00 C ATOM 329 O GLN A 25 -5.140 -4.979 6.972 1.00 0.00 O ATOM 330 CB GLN A 25 -7.961 -6.098 6.450 1.00 0.00 C ATOM 331 CG GLN A 25 -7.661 -7.554 6.132 1.00 0.00 C ATOM 332 CD GLN A 25 -7.945 -8.477 7.301 1.00 0.00 C ATOM 333 OE1 GLN A 25 -7.988 -8.043 8.453 1.00 0.00 O ATOM 334 NE2 GLN A 25 -8.141 -9.757 7.010 1.00 0.00 N ATOM 0 H GLN A 25 -7.829 -6.151 3.952 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.388 -4.093 5.931 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -7.781 -5.922 7.510 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -9.019 -5.906 6.270 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -8.258 -7.865 5.275 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.614 -7.651 5.843 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.096 -10.072 6.041 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.337 -10.425 7.755 1.00 0.00 H new ATOM 343 N LEU A 26 -4.950 -5.910 4.932 1.00 0.00 N ATOM 344 CA LEU A 26 -3.522 -6.177 5.066 1.00 0.00 C ATOM 345 C LEU A 26 -2.702 -5.157 4.283 1.00 0.00 C ATOM 346 O LEU A 26 -1.845 -4.474 4.842 1.00 0.00 O ATOM 347 CB LEU A 26 -3.200 -7.590 4.579 1.00 0.00 C ATOM 348 CG LEU A 26 -1.909 -8.208 5.117 1.00 0.00 C ATOM 349 CD1 LEU A 26 -1.839 -9.687 4.769 1.00 0.00 C ATOM 350 CD2 LEU A 26 -0.696 -7.471 4.569 1.00 0.00 C ATOM 0 H LEU A 26 -5.352 -6.205 4.042 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.259 -6.094 6.121 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.031 -8.243 4.847 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.145 -7.574 3.490 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.908 -8.111 6.203 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.913 -10.109 5.160 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.690 -10.205 5.211 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.864 -9.808 3.686 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.214 -7.925 4.963 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.692 -7.535 3.481 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.739 -6.424 4.870 1.00 0.00 H new ATOM 362 N ASN A 27 -2.971 -5.059 2.985 1.00 0.00 N ATOM 363 CA ASN A 27 -2.259 -4.122 2.125 1.00 0.00 C ATOM 364 C ASN A 27 -2.116 -2.762 2.803 1.00 0.00 C ATOM 365 O ASN A 27 -1.085 -2.099 2.677 1.00 0.00 O ATOM 366 CB ASN A 27 -2.990 -3.964 0.791 1.00 0.00 C ATOM 367 CG ASN A 27 -4.423 -3.501 0.968 1.00 0.00 C ATOM 368 OD1 ASN A 27 -4.895 -3.322 2.091 1.00 0.00 O ATOM 369 ND2 ASN A 27 -5.123 -3.304 -0.143 1.00 0.00 N ATOM 0 H ASN A 27 -3.677 -5.618 2.506 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.263 -4.523 1.940 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.454 -3.247 0.169 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.982 -4.916 0.260 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.092 -2.992 -0.086 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.691 -3.465 -1.053 1.00 0.00 H new ATOM 376 N LEU A 28 -3.155 -2.354 3.522 1.00 0.00 N ATOM 377 CA LEU A 28 -3.146 -1.074 4.221 1.00 0.00 C ATOM 378 C LEU A 28 -1.826 -0.863 4.955 1.00 0.00 C ATOM 379 O LEU A 28 -1.020 -0.015 4.572 1.00 0.00 O ATOM 380 CB LEU A 28 -4.310 -1.003 5.212 1.00 0.00 C ATOM 381 CG LEU A 28 -5.620 -0.432 4.669 1.00 0.00 C ATOM 382 CD1 LEU A 28 -6.797 -0.903 5.509 1.00 0.00 C ATOM 383 CD2 LEU A 28 -5.564 1.088 4.630 1.00 0.00 C ATOM 0 H LEU A 28 -4.015 -2.891 3.636 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.259 -0.283 3.480 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.503 -2.008 5.587 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.999 -0.399 6.064 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.758 -0.796 3.651 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.721 -0.486 5.107 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.849 -1.991 5.484 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.666 -0.569 6.538 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.505 1.477 4.241 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.401 1.472 5.637 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.745 1.405 3.984 1.00 0.00 H new ATOM 395 N ARG A 29 -1.610 -1.642 6.010 1.00 0.00 N ATOM 396 CA ARG A 29 -0.386 -1.542 6.796 1.00 0.00 C ATOM 397 C ARG A 29 0.836 -1.435 5.889 1.00 0.00 C ATOM 398 O ARG A 29 1.741 -0.637 6.140 1.00 0.00 O ATOM 399 CB ARG A 29 -0.246 -2.755 7.718 1.00 0.00 C ATOM 400 CG ARG A 29 -1.196 -2.732 8.904 1.00 0.00 C ATOM 401 CD ARG A 29 -1.293 -4.097 9.567 1.00 0.00 C ATOM 402 NE ARG A 29 -2.320 -4.933 8.951 1.00 0.00 N ATOM 403 CZ ARG A 29 -2.920 -5.940 9.576 1.00 0.00 C ATOM 404 NH1 ARG A 29 -2.597 -6.235 10.828 1.00 0.00 N ATOM 405 NH2 ARG A 29 -3.845 -6.655 8.948 1.00 0.00 N ATOM 0 H ARG A 29 -2.267 -2.349 6.340 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.447 -0.638 7.402 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.422 -3.662 7.140 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.779 -2.805 8.085 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.853 -1.996 9.632 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.185 -2.416 8.573 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.329 -4.601 9.502 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.516 -3.970 10.626 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.591 -4.733 7.988 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.886 -5.688 11.314 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.059 -7.009 11.305 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.096 -6.431 7.985 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.305 -7.428 9.428 1.00 0.00 H new ATOM 419 N LEU A 30 0.856 -2.243 4.835 1.00 0.00 N ATOM 420 CA LEU A 30 1.968 -2.241 3.890 1.00 0.00 C ATOM 421 C LEU A 30 2.102 -0.881 3.212 1.00 0.00 C ATOM 422 O LEU A 30 3.206 -0.351 3.073 1.00 0.00 O ATOM 423 CB LEU A 30 1.770 -3.331 2.836 1.00 0.00 C ATOM 424 CG LEU A 30 2.228 -4.736 3.230 1.00 0.00 C ATOM 425 CD1 LEU A 30 1.683 -5.768 2.255 1.00 0.00 C ATOM 426 CD2 LEU A 30 3.747 -4.805 3.289 1.00 0.00 C ATOM 0 H LEU A 30 0.115 -2.908 4.613 1.00 0.00 H new ATOM 0 HA LEU A 30 2.884 -2.443 4.444 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.711 -3.374 2.581 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.304 -3.036 1.933 1.00 0.00 H new ATOM 0 HG LEU A 30 1.835 -4.961 4.222 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.019 -6.762 2.551 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.593 -5.736 2.263 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.045 -5.547 1.251 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.055 -5.812 3.571 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.161 -4.560 2.311 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.115 -4.093 4.028 1.00 0.00 H new ATOM 438 N LEU A 31 0.973 -0.320 2.794 1.00 0.00 N ATOM 439 CA LEU A 31 0.964 0.980 2.132 1.00 0.00 C ATOM 440 C LEU A 31 1.474 2.071 3.068 1.00 0.00 C ATOM 441 O LEU A 31 2.577 2.589 2.892 1.00 0.00 O ATOM 442 CB LEU A 31 -0.449 1.322 1.654 1.00 0.00 C ATOM 443 CG LEU A 31 -1.059 0.368 0.627 1.00 0.00 C ATOM 444 CD1 LEU A 31 -2.497 0.757 0.325 1.00 0.00 C ATOM 445 CD2 LEU A 31 -0.228 0.355 -0.648 1.00 0.00 C ATOM 0 H LEU A 31 0.052 -0.745 2.902 1.00 0.00 H new ATOM 0 HA LEU A 31 1.629 0.926 1.270 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.106 1.357 2.523 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.433 2.324 1.225 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.058 -0.638 1.048 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.914 0.067 -0.408 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.086 0.713 1.241 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.523 1.771 -0.075 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.677 -0.329 -1.368 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.197 1.359 -1.072 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.786 0.026 -0.418 1.00 0.00 H new ATOM 457 N LYS A 32 0.665 2.415 4.064 1.00 0.00 N ATOM 458 CA LYS A 32 1.035 3.441 5.031 1.00 0.00 C ATOM 459 C LYS A 32 2.447 3.208 5.560 1.00 0.00 C ATOM 460 O LYS A 32 3.110 4.137 6.020 1.00 0.00 O ATOM 461 CB LYS A 32 0.040 3.458 6.194 1.00 0.00 C ATOM 462 CG LYS A 32 -1.387 3.756 5.769 1.00 0.00 C ATOM 463 CD LYS A 32 -2.395 3.089 6.690 1.00 0.00 C ATOM 464 CE LYS A 32 -2.785 4.002 7.843 1.00 0.00 C ATOM 465 NZ LYS A 32 -3.103 5.380 7.376 1.00 0.00 N ATOM 0 H LYS A 32 -0.252 1.998 4.223 1.00 0.00 H new ATOM 0 HA LYS A 32 1.010 4.406 4.525 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.066 2.492 6.698 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.357 4.205 6.922 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.550 4.834 5.770 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.543 3.411 4.747 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.285 2.818 6.122 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.974 2.164 7.083 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.649 3.585 8.360 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.970 4.042 8.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.809 5.807 8.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.238 5.957 7.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.485 5.340 6.410 1.00 0.00 H new ATOM 479 N LYS A 33 2.901 1.961 5.490 1.00 0.00 N ATOM 480 CA LYS A 33 4.235 1.605 5.959 1.00 0.00 C ATOM 481 C LYS A 33 5.273 1.826 4.864 1.00 0.00 C ATOM 482 O LYS A 33 6.402 2.236 5.138 1.00 0.00 O ATOM 483 CB LYS A 33 4.264 0.145 6.417 1.00 0.00 C ATOM 484 CG LYS A 33 5.633 -0.318 6.887 1.00 0.00 C ATOM 485 CD LYS A 33 6.454 -0.882 5.740 1.00 0.00 C ATOM 486 CE LYS A 33 7.803 -1.394 6.220 1.00 0.00 C ATOM 487 NZ LYS A 33 8.769 -0.284 6.448 1.00 0.00 N ATOM 0 H LYS A 33 2.364 1.180 5.113 1.00 0.00 H new ATOM 0 HA LYS A 33 4.480 2.249 6.803 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.547 0.013 7.227 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.937 -0.492 5.595 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.165 0.518 7.340 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.516 -1.078 7.660 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.905 -1.693 5.262 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.604 -0.111 4.985 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.670 -1.955 7.145 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.212 -2.086 5.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.676 -0.675 6.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.916 0.236 5.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.391 0.363 7.170 1.00 0.00 H new ATOM 501 N HIS A 34 4.885 1.553 3.622 1.00 0.00 N ATOM 502 CA HIS A 34 5.782 1.724 2.485 1.00 0.00 C ATOM 503 C HIS A 34 5.440 2.992 1.709 1.00 0.00 C ATOM 504 O HIS A 34 5.617 3.054 0.493 1.00 0.00 O ATOM 505 CB HIS A 34 5.705 0.509 1.560 1.00 0.00 C ATOM 506 CG HIS A 34 6.366 -0.713 2.120 1.00 0.00 C ATOM 507 ND1 HIS A 34 7.731 -0.827 2.273 1.00 0.00 N ATOM 508 CD2 HIS A 34 5.840 -1.878 2.565 1.00 0.00 C ATOM 509 CE1 HIS A 34 8.017 -2.010 2.787 1.00 0.00 C ATOM 510 NE2 HIS A 34 6.887 -2.667 2.974 1.00 0.00 N ATOM 0 H HIS A 34 3.955 1.212 3.378 1.00 0.00 H new ATOM 0 HA HIS A 34 6.799 1.816 2.867 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.658 0.284 1.355 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.170 0.759 0.606 1.00 0.00 H new ATOM 0 HD2 HIS A 34 4.792 -2.139 2.593 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.007 -2.377 3.015 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.805 -3.608 3.360 1.00 0.00 H new ATOM 519 N ASN A 35 4.948 4.001 2.420 1.00 0.00 N ATOM 520 CA ASN A 35 4.579 5.267 1.798 1.00 0.00 C ATOM 521 C ASN A 35 3.797 5.032 0.509 1.00 0.00 C ATOM 522 O ASN A 35 3.955 5.765 -0.468 1.00 0.00 O ATOM 523 CB ASN A 35 5.830 6.098 1.504 1.00 0.00 C ATOM 524 CG ASN A 35 5.537 7.585 1.456 1.00 0.00 C ATOM 525 OD1 ASN A 35 5.020 8.159 2.415 1.00 0.00 O ATOM 526 ND2 ASN A 35 5.868 8.217 0.336 1.00 0.00 N ATOM 0 H ASN A 35 4.796 3.966 3.428 1.00 0.00 H new ATOM 0 HA ASN A 35 3.943 5.814 2.494 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.581 5.903 2.270 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.257 5.783 0.552 1.00 0.00 H new ATOM 0 HD21 ASN A 35 5.696 9.218 0.245 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.295 7.701 -0.434 1.00 0.00 H new ATOM 533 N TYR A 36 2.953 4.006 0.515 1.00 0.00 N ATOM 534 CA TYR A 36 2.147 3.673 -0.654 1.00 0.00 C ATOM 535 C TYR A 36 3.031 3.239 -1.819 1.00 0.00 C ATOM 536 O TYR A 36 2.944 3.788 -2.917 1.00 0.00 O ATOM 537 CB TYR A 36 1.291 4.872 -1.068 1.00 0.00 C ATOM 538 CG TYR A 36 0.368 5.362 0.024 1.00 0.00 C ATOM 539 CD1 TYR A 36 0.857 6.100 1.095 1.00 0.00 C ATOM 540 CD2 TYR A 36 -0.994 5.087 -0.014 1.00 0.00 C ATOM 541 CE1 TYR A 36 0.017 6.550 2.096 1.00 0.00 C ATOM 542 CE2 TYR A 36 -1.841 5.534 0.981 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.331 6.265 2.034 1.00 0.00 C ATOM 544 OH TYR A 36 -2.171 6.711 3.028 1.00 0.00 O ATOM 0 H TYR A 36 2.809 3.391 1.316 1.00 0.00 H new ATOM 0 HA TYR A 36 1.493 2.842 -0.388 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.946 5.688 -1.372 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.696 4.600 -1.940 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.912 6.326 1.146 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -1.397 4.514 -0.836 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.414 7.122 2.922 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.897 5.312 0.935 1.00 0.00 H new ATOM 0 HH TYR A 36 -3.088 6.426 2.833 1.00 0.00 H new ATOM 554 N ASN A 37 3.881 2.248 -1.571 1.00 0.00 N ATOM 555 CA ASN A 37 4.781 1.738 -2.599 1.00 0.00 C ATOM 556 C ASN A 37 4.307 0.382 -3.114 1.00 0.00 C ATOM 557 O ASN A 37 4.615 -0.657 -2.531 1.00 0.00 O ATOM 558 CB ASN A 37 6.203 1.616 -2.046 1.00 0.00 C ATOM 559 CG ASN A 37 7.239 1.466 -3.143 1.00 0.00 C ATOM 560 OD1 ASN A 37 6.951 0.933 -4.215 1.00 0.00 O ATOM 561 ND2 ASN A 37 8.452 1.936 -2.879 1.00 0.00 N ATOM 0 H ASN A 37 3.965 1.782 -0.667 1.00 0.00 H new ATOM 0 HA ASN A 37 4.780 2.443 -3.430 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.435 2.498 -1.449 1.00 0.00 H new ATOM 0 HB3 ASN A 37 6.258 0.756 -1.378 1.00 0.00 H new ATOM 0 HD21 ASN A 37 9.191 1.863 -3.579 1.00 0.00 H new ATOM 0 HD22 ASN A 37 8.645 2.370 -1.977 1.00 0.00 H new ATOM 568 N ILE A 38 3.556 0.403 -4.210 1.00 0.00 N ATOM 569 CA ILE A 38 3.040 -0.824 -4.805 1.00 0.00 C ATOM 570 C ILE A 38 4.118 -1.902 -4.864 1.00 0.00 C ATOM 571 O ILE A 38 3.875 -3.058 -4.516 1.00 0.00 O ATOM 572 CB ILE A 38 2.499 -0.577 -6.226 1.00 0.00 C ATOM 573 CG1 ILE A 38 1.969 -1.880 -6.827 1.00 0.00 C ATOM 574 CG2 ILE A 38 3.585 0.018 -7.110 1.00 0.00 C ATOM 575 CD1 ILE A 38 0.529 -2.170 -6.467 1.00 0.00 C ATOM 0 H ILE A 38 3.291 1.255 -4.704 1.00 0.00 H new ATOM 0 HA ILE A 38 2.223 -1.164 -4.168 1.00 0.00 H new ATOM 0 HB ILE A 38 1.676 0.135 -6.167 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.062 -1.834 -7.912 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.593 -2.707 -6.489 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.188 0.187 -8.111 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.919 0.966 -6.688 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.427 -0.672 -7.166 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.221 -3.109 -6.927 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.433 -2.248 -5.384 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.107 -1.362 -6.830 1.00 0.00 H new ATOM 587 N LEU A 39 5.310 -1.515 -5.306 1.00 0.00 N ATOM 588 CA LEU A 39 6.427 -2.447 -5.409 1.00 0.00 C ATOM 589 C LEU A 39 6.641 -3.188 -4.093 1.00 0.00 C ATOM 590 O LEU A 39 6.363 -4.382 -3.990 1.00 0.00 O ATOM 591 CB LEU A 39 7.704 -1.702 -5.802 1.00 0.00 C ATOM 592 CG LEU A 39 7.746 -1.147 -7.226 1.00 0.00 C ATOM 593 CD1 LEU A 39 9.173 -1.135 -7.752 1.00 0.00 C ATOM 594 CD2 LEU A 39 6.844 -1.961 -8.143 1.00 0.00 C ATOM 0 H LEU A 39 5.527 -0.562 -5.599 1.00 0.00 H new ATOM 0 HA LEU A 39 6.188 -3.178 -6.181 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.847 -0.875 -5.107 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.550 -2.377 -5.672 1.00 0.00 H new ATOM 0 HG LEU A 39 7.379 -0.121 -7.207 1.00 0.00 H new ATOM 0 HD11 LEU A 39 9.183 -0.737 -8.767 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.792 -0.508 -7.110 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.568 -2.151 -7.757 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.887 -1.552 -9.152 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.180 -2.998 -8.158 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.818 -1.917 -7.777 1.00 0.00 H new ATOM 606 N GLN A 40 7.135 -2.470 -3.089 1.00 0.00 N ATOM 607 CA GLN A 40 7.385 -3.060 -1.779 1.00 0.00 C ATOM 608 C GLN A 40 6.158 -3.818 -1.281 1.00 0.00 C ATOM 609 O GLN A 40 6.254 -4.977 -0.879 1.00 0.00 O ATOM 610 CB GLN A 40 7.772 -1.974 -0.773 1.00 0.00 C ATOM 611 CG GLN A 40 9.055 -1.243 -1.131 1.00 0.00 C ATOM 612 CD GLN A 40 10.283 -2.124 -1.008 1.00 0.00 C ATOM 613 OE1 GLN A 40 10.326 -3.228 -1.553 1.00 0.00 O ATOM 614 NE2 GLN A 40 11.289 -1.641 -0.290 1.00 0.00 N ATOM 0 H GLN A 40 7.370 -1.480 -3.158 1.00 0.00 H new ATOM 0 HA GLN A 40 8.210 -3.765 -1.877 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.960 -1.251 -0.701 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.884 -2.426 0.212 1.00 0.00 H new ATOM 0 HG2 GLN A 40 8.982 -0.868 -2.152 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.168 -0.376 -0.480 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.210 -0.721 0.144 1.00 0.00 H new ATOM 0 HE22 GLN A 40 12.141 -2.189 -0.172 1.00 0.00 H new ATOM 623 N VAL A 41 5.007 -3.154 -1.310 1.00 0.00 N ATOM 624 CA VAL A 41 3.761 -3.766 -0.862 1.00 0.00 C ATOM 625 C VAL A 41 3.531 -5.109 -1.545 1.00 0.00 C ATOM 626 O VAL A 41 3.610 -6.162 -0.912 1.00 0.00 O ATOM 627 CB VAL A 41 2.555 -2.848 -1.137 1.00 0.00 C ATOM 628 CG1 VAL A 41 1.256 -3.635 -1.056 1.00 0.00 C ATOM 629 CG2 VAL A 41 2.542 -1.680 -0.163 1.00 0.00 C ATOM 0 H VAL A 41 4.911 -2.193 -1.639 1.00 0.00 H new ATOM 0 HA VAL A 41 3.853 -3.921 0.213 1.00 0.00 H new ATOM 0 HB VAL A 41 2.647 -2.448 -2.147 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.415 -2.970 -1.253 1.00 0.00 H new ATOM 0 HG12 VAL A 41 1.268 -4.434 -1.797 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.153 -4.065 -0.060 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.683 -1.042 -0.372 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.474 -2.058 0.857 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.459 -1.102 -0.275 1.00 0.00 H new ATOM 639 N VAL A 42 3.246 -5.065 -2.843 1.00 0.00 N ATOM 640 CA VAL A 42 3.006 -6.278 -3.614 1.00 0.00 C ATOM 641 C VAL A 42 4.144 -7.276 -3.438 1.00 0.00 C ATOM 642 O VAL A 42 3.932 -8.408 -3.000 1.00 0.00 O ATOM 643 CB VAL A 42 2.839 -5.967 -5.114 1.00 0.00 C ATOM 644 CG1 VAL A 42 2.831 -7.251 -5.929 1.00 0.00 C ATOM 645 CG2 VAL A 42 1.568 -5.166 -5.353 1.00 0.00 C ATOM 0 H VAL A 42 3.176 -4.202 -3.382 1.00 0.00 H new ATOM 0 HA VAL A 42 2.082 -6.715 -3.236 1.00 0.00 H new ATOM 0 HB VAL A 42 3.688 -5.365 -5.439 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.712 -7.011 -6.985 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.772 -7.782 -5.781 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.004 -7.882 -5.605 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.466 -4.955 -6.417 1.00 0.00 H new ATOM 0 HG22 VAL A 42 0.706 -5.740 -5.012 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.620 -4.228 -4.801 1.00 0.00 H new ATOM 655 N THR A 43 5.356 -6.851 -3.781 1.00 0.00 N ATOM 656 CA THR A 43 6.529 -7.707 -3.661 1.00 0.00 C ATOM 657 C THR A 43 6.555 -8.419 -2.314 1.00 0.00 C ATOM 658 O THR A 43 6.923 -9.590 -2.228 1.00 0.00 O ATOM 659 CB THR A 43 7.832 -6.901 -3.828 1.00 0.00 C ATOM 660 OG1 THR A 43 7.853 -6.266 -5.111 1.00 0.00 O ATOM 661 CG2 THR A 43 9.048 -7.803 -3.683 1.00 0.00 C ATOM 0 H THR A 43 5.551 -5.918 -4.144 1.00 0.00 H new ATOM 0 HA THR A 43 6.463 -8.447 -4.459 1.00 0.00 H new ATOM 0 HB THR A 43 7.867 -6.142 -3.046 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.350 -5.426 -5.068 1.00 0.00 H new ATOM 0 HG21 THR A 43 9.956 -7.212 -3.805 1.00 0.00 H new ATOM 0 HG22 THR A 43 9.044 -8.263 -2.695 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.017 -8.581 -4.445 1.00 0.00 H new ATOM 669 N GLU A 44 6.161 -7.704 -1.264 1.00 0.00 N ATOM 670 CA GLU A 44 6.140 -8.270 0.080 1.00 0.00 C ATOM 671 C GLU A 44 5.032 -9.310 0.214 1.00 0.00 C ATOM 672 O GLU A 44 5.294 -10.481 0.494 1.00 0.00 O ATOM 673 CB GLU A 44 5.946 -7.164 1.119 1.00 0.00 C ATOM 674 CG GLU A 44 5.931 -7.671 2.552 1.00 0.00 C ATOM 675 CD GLU A 44 7.302 -8.108 3.031 1.00 0.00 C ATOM 676 OE1 GLU A 44 8.273 -7.354 2.816 1.00 0.00 O ATOM 677 OE2 GLU A 44 7.402 -9.204 3.621 1.00 0.00 O ATOM 0 H GLU A 44 5.853 -6.733 -1.318 1.00 0.00 H new ATOM 0 HA GLU A 44 7.097 -8.760 0.256 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.745 -6.431 1.010 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.009 -6.646 0.916 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.555 -6.885 3.207 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.239 -8.510 2.629 1.00 0.00 H new ATOM 684 N LEU A 45 3.793 -8.875 0.014 1.00 0.00 N ATOM 685 CA LEU A 45 2.643 -9.768 0.114 1.00 0.00 C ATOM 686 C LEU A 45 2.992 -11.164 -0.391 1.00 0.00 C ATOM 687 O LEU A 45 2.852 -12.151 0.333 1.00 0.00 O ATOM 688 CB LEU A 45 1.465 -9.205 -0.683 1.00 0.00 C ATOM 689 CG LEU A 45 0.638 -8.124 0.014 1.00 0.00 C ATOM 690 CD1 LEU A 45 -0.035 -7.223 -1.010 1.00 0.00 C ATOM 691 CD2 LEU A 45 -0.397 -8.755 0.934 1.00 0.00 C ATOM 0 H LEU A 45 3.559 -7.910 -0.218 1.00 0.00 H new ATOM 0 HA LEU A 45 2.362 -9.842 1.164 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.848 -8.795 -1.618 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.802 -10.030 -0.944 1.00 0.00 H new ATOM 0 HG LEU A 45 1.309 -7.514 0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.619 -6.460 -0.495 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.724 -6.744 -1.628 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.693 -7.819 -1.642 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.976 -7.971 1.422 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.064 -9.389 0.350 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.107 -9.357 1.690 1.00 0.00 H new ATOM 703 N LEU A 46 3.450 -11.240 -1.636 1.00 0.00 N ATOM 704 CA LEU A 46 3.822 -12.516 -2.238 1.00 0.00 C ATOM 705 C LEU A 46 4.620 -13.368 -1.256 1.00 0.00 C ATOM 706 O LEU A 46 4.383 -14.569 -1.129 1.00 0.00 O ATOM 707 CB LEU A 46 4.640 -12.283 -3.510 1.00 0.00 C ATOM 708 CG LEU A 46 3.968 -11.438 -4.593 1.00 0.00 C ATOM 709 CD1 LEU A 46 5.011 -10.832 -5.519 1.00 0.00 C ATOM 710 CD2 LEU A 46 2.974 -12.276 -5.383 1.00 0.00 C ATOM 0 H LEU A 46 3.573 -10.433 -2.248 1.00 0.00 H new ATOM 0 HA LEU A 46 2.907 -13.050 -2.495 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.578 -11.803 -3.232 1.00 0.00 H new ATOM 0 HB3 LEU A 46 4.893 -13.253 -3.938 1.00 0.00 H new ATOM 0 HG LEU A 46 3.425 -10.626 -4.109 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.515 -10.234 -6.284 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.685 -10.198 -4.943 1.00 0.00 H new ATOM 0 HD13 LEU A 46 5.582 -11.629 -5.995 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.505 -11.658 -6.149 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.495 -13.108 -5.856 1.00 0.00 H new ATOM 0 HD23 LEU A 46 2.208 -12.663 -4.710 1.00 0.00 H new ATOM 722 N GLN A 47 5.564 -12.739 -0.564 1.00 0.00 N ATOM 723 CA GLN A 47 6.395 -13.440 0.407 1.00 0.00 C ATOM 724 C GLN A 47 5.536 -14.137 1.456 1.00 0.00 C ATOM 725 O GLN A 47 5.651 -15.345 1.667 1.00 0.00 O ATOM 726 CB GLN A 47 7.358 -12.464 1.085 1.00 0.00 C ATOM 727 CG GLN A 47 8.291 -11.757 0.115 1.00 0.00 C ATOM 728 CD GLN A 47 8.903 -12.702 -0.900 1.00 0.00 C ATOM 729 OE1 GLN A 47 9.371 -13.787 -0.552 1.00 0.00 O ATOM 730 NE2 GLN A 47 8.903 -12.295 -2.164 1.00 0.00 N ATOM 0 H GLN A 47 5.772 -11.745 -0.658 1.00 0.00 H new ATOM 0 HA GLN A 47 6.971 -14.197 -0.125 1.00 0.00 H new ATOM 0 HB2 GLN A 47 6.781 -11.717 1.631 1.00 0.00 H new ATOM 0 HB3 GLN A 47 7.954 -13.006 1.820 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.740 -10.975 -0.408 1.00 0.00 H new ATOM 0 HG3 GLN A 47 9.087 -11.266 0.675 1.00 0.00 H new ATOM 0 HE21 GLN A 47 8.505 -11.388 -2.408 1.00 0.00 H new ATOM 0 HE22 GLN A 47 9.301 -12.889 -2.891 1.00 0.00 H new