USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 282 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 32 GLN : amide:sc= 0 X(o=-0.18,f=-0.19) USER MOD Set 1.2: A 44 TYR OH : rot 30:sc= -0.182 USER MOD Set 2.1: A 14 GLN : amide:sc= -1.82 X(o=-1.9,f=-1.6) USER MOD Set 2.2: A 18 ASN : amide:sc= -0.0446 X(o=-1.9,f=-1.6) USER MOD Single : A 9 ASN : amide:sc= -2.46 K(o=-2.5,f=-10!) USER MOD Single : A 11 GLN : amide:sc= -0.542 X(o=-0.54,f=-0.53) USER MOD Single : A 12 MET CE :methyl 154:sc= -1.9 (180deg=-3.43!) USER MOD Single : A 21 CYS SG : rot 100:sc= -0.927 USER MOD Single : A 23 GLN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 163:sc= -0.0107 (180deg=-0.135) USER MOD Single : A 33 THR OG1 : rot -76:sc= 0.108 USER MOD Single : A 35 SER OG : rot -15:sc= 0.322 USER MOD Single : A 37 SER OG : rot 180:sc= 0.045 USER MOD ----------------------------------------------------------------- ATOM 82 N ASN A 9 -2.541 8.308 4.006 1.00 0.00 N ATOM 83 CA ASN A 9 -3.251 8.806 2.834 1.00 0.00 C ATOM 84 C ASN A 9 -4.302 7.803 2.367 1.00 0.00 C ATOM 85 O ASN A 9 -3.985 6.654 2.060 1.00 0.00 O ATOM 86 CB ASN A 9 -2.267 9.095 1.699 1.00 0.00 C ATOM 87 CG ASN A 9 -2.895 9.901 0.579 1.00 0.00 C ATOM 88 OD1 ASN A 9 -4.028 9.642 0.172 1.00 0.00 O ATOM 89 ND2 ASN A 9 -2.160 10.886 0.075 1.00 0.00 N ATOM 0 HA ASN A 9 -3.755 9.731 3.113 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.409 9.637 2.096 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.892 8.153 1.299 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.530 11.463 -0.680 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.226 11.065 0.443 1.00 0.00 H new ATOM 96 N ARG A 10 -5.554 8.246 2.317 1.00 0.00 N ATOM 97 CA ARG A 10 -6.652 7.388 1.889 1.00 0.00 C ATOM 98 C ARG A 10 -6.670 7.246 0.370 1.00 0.00 C ATOM 99 O ARG A 10 -6.699 6.134 -0.158 1.00 0.00 O ATOM 100 CB ARG A 10 -7.988 7.952 2.375 1.00 0.00 C ATOM 101 CG ARG A 10 -9.177 7.060 2.059 1.00 0.00 C ATOM 102 CD ARG A 10 -9.142 5.776 2.873 1.00 0.00 C ATOM 103 NE ARG A 10 -10.362 4.990 2.709 1.00 0.00 N ATOM 104 CZ ARG A 10 -11.469 5.195 3.414 1.00 0.00 C ATOM 105 NH1 ARG A 10 -11.509 6.157 4.326 1.00 0.00 N ATOM 106 NH2 ARG A 10 -12.539 4.439 3.207 1.00 0.00 N ATOM 0 H ARG A 10 -5.833 9.194 2.568 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.501 6.402 2.328 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -7.937 8.107 3.453 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.147 8.930 1.920 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.102 7.598 2.266 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.180 6.818 0.996 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.282 5.178 2.570 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.006 6.019 3.927 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.364 4.243 2.015 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.689 6.741 4.487 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -12.360 6.313 4.866 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -12.513 3.699 2.506 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.388 4.598 3.749 1.00 0.00 H new ATOM 120 N GLN A 11 -6.653 8.378 -0.326 1.00 0.00 N ATOM 121 CA GLN A 11 -6.669 8.379 -1.784 1.00 0.00 C ATOM 122 C GLN A 11 -5.621 7.421 -2.340 1.00 0.00 C ATOM 123 O GLN A 11 -5.851 6.751 -3.347 1.00 0.00 O ATOM 124 CB GLN A 11 -6.420 9.791 -2.317 1.00 0.00 C ATOM 125 CG GLN A 11 -7.680 10.637 -2.411 1.00 0.00 C ATOM 126 CD GLN A 11 -8.806 9.928 -3.136 1.00 0.00 C ATOM 127 OE1 GLN A 11 -8.778 9.782 -4.359 1.00 0.00 O ATOM 128 NE2 GLN A 11 -9.806 9.481 -2.385 1.00 0.00 N ATOM 0 H GLN A 11 -6.628 9.306 0.096 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.653 8.043 -2.112 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.702 10.294 -1.669 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.964 9.722 -3.305 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.010 10.903 -1.407 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.450 11.569 -2.928 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -9.789 9.624 -1.375 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -10.591 8.995 -2.818 1.00 0.00 H new ATOM 137 N MET A 12 -4.470 7.361 -1.678 1.00 0.00 N ATOM 138 CA MET A 12 -3.387 6.483 -2.107 1.00 0.00 C ATOM 139 C MET A 12 -3.695 5.030 -1.759 1.00 0.00 C ATOM 140 O MET A 12 -3.283 4.111 -2.468 1.00 0.00 O ATOM 141 CB MET A 12 -2.070 6.908 -1.455 1.00 0.00 C ATOM 142 CG MET A 12 -1.588 8.280 -1.898 1.00 0.00 C ATOM 143 SD MET A 12 -0.160 8.851 -0.957 1.00 0.00 S ATOM 144 CE MET A 12 0.909 7.418 -1.062 1.00 0.00 C ATOM 0 H MET A 12 -4.263 7.909 -0.843 1.00 0.00 H new ATOM 0 HA MET A 12 -3.292 6.566 -3.190 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.193 6.907 -0.372 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.303 6.169 -1.689 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.331 8.246 -2.957 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.400 8.999 -1.790 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.948 7.731 -0.959 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.660 6.719 -0.263 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.770 6.931 -2.027 1.00 0.00 H new ATOM 154 N LEU A 13 -4.420 4.830 -0.664 1.00 0.00 N ATOM 155 CA LEU A 13 -4.782 3.488 -0.221 1.00 0.00 C ATOM 156 C LEU A 13 -5.656 2.790 -1.259 1.00 0.00 C ATOM 157 O LEU A 13 -5.335 1.693 -1.717 1.00 0.00 O ATOM 158 CB LEU A 13 -5.515 3.552 1.119 1.00 0.00 C ATOM 159 CG LEU A 13 -5.884 2.208 1.748 1.00 0.00 C ATOM 160 CD1 LEU A 13 -7.104 1.613 1.060 1.00 0.00 C ATOM 161 CD2 LEU A 13 -4.708 1.245 1.677 1.00 0.00 C ATOM 0 H LEU A 13 -4.769 5.580 -0.067 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.864 2.913 -0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.892 4.102 1.825 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.429 4.130 0.983 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.129 2.375 2.797 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.352 0.657 1.521 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.948 2.295 1.163 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.887 1.461 0.003 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.989 0.294 2.129 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.432 1.084 0.635 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.859 1.667 2.216 1.00 0.00 H new ATOM 173 N GLN A 14 -6.759 3.434 -1.626 1.00 0.00 N ATOM 174 CA GLN A 14 -7.678 2.875 -2.611 1.00 0.00 C ATOM 175 C GLN A 14 -6.943 2.515 -3.898 1.00 0.00 C ATOM 176 O GLN A 14 -7.428 1.715 -4.697 1.00 0.00 O ATOM 177 CB GLN A 14 -8.802 3.868 -2.911 1.00 0.00 C ATOM 178 CG GLN A 14 -10.092 3.206 -3.367 1.00 0.00 C ATOM 179 CD GLN A 14 -10.001 2.661 -4.779 1.00 0.00 C ATOM 180 OE1 GLN A 14 -9.778 3.409 -5.732 1.00 0.00 O ATOM 181 NE2 GLN A 14 -10.175 1.353 -4.921 1.00 0.00 N ATOM 0 H GLN A 14 -7.038 4.343 -1.256 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.109 1.965 -2.194 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -9.003 4.458 -2.017 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -8.467 4.562 -3.682 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -10.340 2.394 -2.684 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -10.906 3.929 -3.312 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -10.358 0.771 -4.103 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -10.126 0.930 -5.848 1.00 0.00 H new ATOM 190 N GLU A 15 -5.771 3.113 -4.092 1.00 0.00 N ATOM 191 CA GLU A 15 -4.971 2.855 -5.283 1.00 0.00 C ATOM 192 C GLU A 15 -4.072 1.639 -5.082 1.00 0.00 C ATOM 193 O GLU A 15 -4.081 0.706 -5.886 1.00 0.00 O ATOM 194 CB GLU A 15 -4.122 4.080 -5.628 1.00 0.00 C ATOM 195 CG GLU A 15 -4.841 5.093 -6.504 1.00 0.00 C ATOM 196 CD GLU A 15 -5.197 4.535 -7.868 1.00 0.00 C ATOM 197 OE1 GLU A 15 -6.243 3.862 -7.980 1.00 0.00 O ATOM 198 OE2 GLU A 15 -4.430 4.774 -8.825 1.00 0.00 O ATOM 0 H GLU A 15 -5.355 3.779 -3.440 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.651 2.649 -6.109 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.811 4.568 -4.704 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.215 3.752 -6.136 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.751 5.422 -6.001 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.210 5.973 -6.629 1.00 0.00 H new ATOM 205 N LEU A 16 -3.295 1.657 -4.004 1.00 0.00 N ATOM 206 CA LEU A 16 -2.389 0.557 -3.696 1.00 0.00 C ATOM 207 C LEU A 16 -3.160 -0.744 -3.493 1.00 0.00 C ATOM 208 O LEU A 16 -2.678 -1.824 -3.836 1.00 0.00 O ATOM 209 CB LEU A 16 -1.570 0.879 -2.444 1.00 0.00 C ATOM 210 CG LEU A 16 -2.227 0.537 -1.107 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.947 -0.909 -0.728 1.00 0.00 C ATOM 212 CD2 LEU A 16 -1.740 1.481 -0.017 1.00 0.00 C ATOM 0 H LEU A 16 -3.275 2.421 -3.329 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.713 0.429 -4.541 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.622 0.345 -2.507 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.337 1.944 -2.450 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.305 0.660 -1.212 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.423 -1.134 0.227 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.346 -1.570 -1.497 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.871 -1.061 -0.642 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.218 1.223 0.928 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.659 1.390 0.087 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.994 2.507 -0.284 1.00 0.00 H new ATOM 224 N VAL A 17 -4.361 -0.632 -2.934 1.00 0.00 N ATOM 225 CA VAL A 17 -5.201 -1.798 -2.688 1.00 0.00 C ATOM 226 C VAL A 17 -5.702 -2.401 -3.996 1.00 0.00 C ATOM 227 O VAL A 17 -5.801 -3.619 -4.132 1.00 0.00 O ATOM 228 CB VAL A 17 -6.410 -1.442 -1.803 1.00 0.00 C ATOM 229 CG1 VAL A 17 -7.496 -0.769 -2.628 1.00 0.00 C ATOM 230 CG2 VAL A 17 -6.948 -2.686 -1.111 1.00 0.00 C ATOM 0 H VAL A 17 -4.774 0.254 -2.643 1.00 0.00 H new ATOM 0 HA VAL A 17 -4.582 -2.529 -2.168 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.083 -0.740 -1.036 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -8.342 -0.525 -1.986 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.102 0.145 -3.072 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.824 -1.444 -3.418 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.802 -2.416 -0.490 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.260 -3.413 -1.861 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -6.168 -3.121 -0.486 1.00 0.00 H new ATOM 240 N ASN A 18 -6.016 -1.537 -4.956 1.00 0.00 N ATOM 241 CA ASN A 18 -6.508 -1.984 -6.255 1.00 0.00 C ATOM 242 C ASN A 18 -5.553 -2.999 -6.878 1.00 0.00 C ATOM 243 O ASN A 18 -5.981 -3.940 -7.545 1.00 0.00 O ATOM 244 CB ASN A 18 -6.685 -0.790 -7.195 1.00 0.00 C ATOM 245 CG ASN A 18 -7.796 -1.008 -8.204 1.00 0.00 C ATOM 246 OD1 ASN A 18 -7.667 -1.821 -9.119 1.00 0.00 O ATOM 247 ND2 ASN A 18 -8.895 -0.281 -8.040 1.00 0.00 N ATOM 0 H ASN A 18 -5.939 -0.525 -4.859 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.474 -2.465 -6.104 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.901 0.102 -6.608 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.750 -0.605 -7.723 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.676 -0.385 -8.687 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.958 0.381 -7.267 1.00 0.00 H new ATOM 254 N ALA A 19 -4.259 -2.800 -6.654 1.00 0.00 N ATOM 255 CA ALA A 19 -3.244 -3.698 -7.191 1.00 0.00 C ATOM 256 C ALA A 19 -3.415 -5.110 -6.641 1.00 0.00 C ATOM 257 O ALA A 19 -3.436 -6.082 -7.395 1.00 0.00 O ATOM 258 CB ALA A 19 -1.852 -3.171 -6.874 1.00 0.00 C ATOM 0 H ALA A 19 -3.888 -2.025 -6.104 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.367 -3.740 -8.273 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.104 -3.851 -7.281 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.726 -2.184 -7.320 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.728 -3.099 -5.794 1.00 0.00 H new ATOM 264 N GLY A 20 -3.535 -5.216 -5.321 1.00 0.00 N ATOM 265 CA GLY A 20 -3.701 -6.514 -4.693 1.00 0.00 C ATOM 266 C GLY A 20 -3.060 -6.581 -3.321 1.00 0.00 C ATOM 267 O GLY A 20 -2.334 -7.526 -3.013 1.00 0.00 O ATOM 0 H GLY A 20 -3.520 -4.426 -4.675 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.764 -6.738 -4.605 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.265 -7.282 -5.332 1.00 0.00 H new ATOM 271 N CYS A 21 -3.327 -5.575 -2.496 1.00 0.00 N ATOM 272 CA CYS A 21 -2.769 -5.522 -1.149 1.00 0.00 C ATOM 273 C CYS A 21 -3.876 -5.433 -0.104 1.00 0.00 C ATOM 274 O CYS A 21 -4.861 -4.716 -0.288 1.00 0.00 O ATOM 275 CB CYS A 21 -1.825 -4.326 -1.013 1.00 0.00 C ATOM 276 SG CYS A 21 -0.976 -4.234 0.581 1.00 0.00 S ATOM 0 H CYS A 21 -3.926 -4.785 -2.736 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.208 -6.441 -0.979 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.080 -4.373 -1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.394 -3.409 -1.163 1.00 0.00 H new ATOM 0 HG CYS A 21 0.231 -4.700 0.457 1.00 0.00 H new ATOM 282 N ASP A 22 -3.710 -6.167 0.991 1.00 0.00 N ATOM 283 CA ASP A 22 -4.696 -6.172 2.065 1.00 0.00 C ATOM 284 C ASP A 22 -4.917 -4.763 2.606 1.00 0.00 C ATOM 285 O ASP A 22 -4.008 -4.156 3.172 1.00 0.00 O ATOM 286 CB ASP A 22 -4.246 -7.100 3.194 1.00 0.00 C ATOM 287 CG ASP A 22 -4.503 -8.561 2.880 1.00 0.00 C ATOM 288 OD1 ASP A 22 -3.777 -9.122 2.033 1.00 0.00 O ATOM 289 OD2 ASP A 22 -5.430 -9.143 3.481 1.00 0.00 O ATOM 0 H ASP A 22 -2.902 -6.766 1.158 1.00 0.00 H new ATOM 0 HA ASP A 22 -5.639 -6.538 1.658 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.182 -6.953 3.379 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.769 -6.831 4.112 1.00 0.00 H new ATOM 294 N GLN A 23 -6.130 -4.249 2.427 1.00 0.00 N ATOM 295 CA GLN A 23 -6.469 -2.911 2.895 1.00 0.00 C ATOM 296 C GLN A 23 -5.931 -2.674 4.303 1.00 0.00 C ATOM 297 O GLN A 23 -5.395 -1.608 4.601 1.00 0.00 O ATOM 298 CB GLN A 23 -7.986 -2.710 2.876 1.00 0.00 C ATOM 299 CG GLN A 23 -8.405 -1.251 2.807 1.00 0.00 C ATOM 300 CD GLN A 23 -9.816 -1.073 2.282 1.00 0.00 C ATOM 301 OE1 GLN A 23 -10.006 -1.335 0.995 1.00 0.00 O flip ATOM 302 NE2 GLN A 23 -10.726 -0.704 3.026 1.00 0.00 N flip ATOM 0 H GLN A 23 -6.894 -4.739 1.961 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.005 -2.190 2.222 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -8.404 -3.240 2.020 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.415 -3.161 3.771 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -8.333 -0.809 3.801 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -7.711 -0.708 2.165 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -10.535 -0.514 4.010 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -11.670 -0.589 2.658 1.00 0.00 H new ATOM 311 N GLU A 24 -6.079 -3.676 5.164 1.00 0.00 N ATOM 312 CA GLU A 24 -5.608 -3.576 6.540 1.00 0.00 C ATOM 313 C GLU A 24 -4.105 -3.315 6.584 1.00 0.00 C ATOM 314 O GLU A 24 -3.664 -2.232 6.968 1.00 0.00 O ATOM 315 CB GLU A 24 -5.937 -4.856 7.310 1.00 0.00 C ATOM 316 CG GLU A 24 -7.343 -5.375 7.056 1.00 0.00 C ATOM 317 CD GLU A 24 -8.406 -4.319 7.290 1.00 0.00 C ATOM 318 OE1 GLU A 24 -8.463 -3.773 8.411 1.00 0.00 O ATOM 319 OE2 GLU A 24 -9.180 -4.040 6.351 1.00 0.00 O ATOM 0 H GLU A 24 -6.521 -4.566 4.933 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.119 -2.736 7.011 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.219 -5.629 7.037 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.815 -4.670 8.377 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.413 -5.735 6.030 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.534 -6.228 7.707 1.00 0.00 H new ATOM 326 N MET A 25 -3.326 -4.315 6.187 1.00 0.00 N ATOM 327 CA MET A 25 -1.872 -4.194 6.181 1.00 0.00 C ATOM 328 C MET A 25 -1.437 -2.911 5.481 1.00 0.00 C ATOM 329 O MET A 25 -0.685 -2.113 6.040 1.00 0.00 O ATOM 330 CB MET A 25 -1.242 -5.405 5.489 1.00 0.00 C ATOM 331 CG MET A 25 0.270 -5.311 5.359 1.00 0.00 C ATOM 332 SD MET A 25 1.034 -6.900 4.984 1.00 0.00 S ATOM 333 CE MET A 25 2.414 -6.891 6.126 1.00 0.00 C ATOM 0 H MET A 25 -3.676 -5.218 5.865 1.00 0.00 H new ATOM 0 HA MET A 25 -1.530 -4.157 7.215 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.495 -6.306 6.048 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.678 -5.513 4.496 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.520 -4.598 4.574 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.687 -4.922 6.288 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.985 -7.813 6.014 1.00 0.00 H new ATOM 0 HE2 MET A 25 3.057 -6.037 5.913 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.041 -6.818 7.147 1.00 0.00 H new ATOM 343 N ALA A 26 -1.915 -2.718 4.256 1.00 0.00 N ATOM 344 CA ALA A 26 -1.576 -1.530 3.482 1.00 0.00 C ATOM 345 C ALA A 26 -1.519 -0.293 4.372 1.00 0.00 C ATOM 346 O ALA A 26 -0.456 0.295 4.566 1.00 0.00 O ATOM 347 CB ALA A 26 -2.581 -1.328 2.358 1.00 0.00 C ATOM 0 H ALA A 26 -2.538 -3.369 3.778 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.587 -1.679 3.048 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.316 -0.437 1.788 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.570 -2.197 1.700 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.579 -1.205 2.780 1.00 0.00 H new ATOM 353 N GLY A 27 -2.670 0.098 4.910 1.00 0.00 N ATOM 354 CA GLY A 27 -2.729 1.264 5.772 1.00 0.00 C ATOM 355 C GLY A 27 -1.479 1.425 6.615 1.00 0.00 C ATOM 356 O GLY A 27 -0.877 2.498 6.646 1.00 0.00 O ATOM 0 H GLY A 27 -3.563 -0.372 4.764 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.870 2.156 5.162 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.597 1.185 6.426 1.00 0.00 H new ATOM 360 N ARG A 28 -1.089 0.356 7.301 1.00 0.00 N ATOM 361 CA ARG A 28 0.096 0.384 8.151 1.00 0.00 C ATOM 362 C ARG A 28 1.329 0.792 7.351 1.00 0.00 C ATOM 363 O ARG A 28 2.034 1.732 7.715 1.00 0.00 O ATOM 364 CB ARG A 28 0.321 -0.986 8.794 1.00 0.00 C ATOM 365 CG ARG A 28 -0.431 -1.177 10.101 1.00 0.00 C ATOM 366 CD ARG A 28 -1.827 -1.732 9.864 1.00 0.00 C ATOM 367 NE ARG A 28 -2.760 -1.331 10.914 1.00 0.00 N ATOM 368 CZ ARG A 28 -3.189 -0.085 11.080 1.00 0.00 C ATOM 369 NH1 ARG A 28 -2.771 0.877 10.269 1.00 0.00 N ATOM 370 NH2 ARG A 28 -4.038 0.200 12.059 1.00 0.00 N ATOM 0 H ARG A 28 -1.576 -0.540 7.285 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.067 1.123 8.935 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.015 -1.762 8.092 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.387 -1.122 8.975 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.127 -1.855 10.747 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.501 -0.223 10.624 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.196 -1.385 8.899 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.781 -2.820 9.815 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.101 -2.047 11.555 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.118 0.661 9.515 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.102 1.833 10.399 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.361 -0.538 12.685 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.367 1.157 12.186 1.00 0.00 H new ATOM 384 N ALA A 29 1.583 0.077 6.260 1.00 0.00 N ATOM 385 CA ALA A 29 2.730 0.366 5.408 1.00 0.00 C ATOM 386 C ALA A 29 2.722 1.820 4.950 1.00 0.00 C ATOM 387 O ALA A 29 3.680 2.560 5.181 1.00 0.00 O ATOM 388 CB ALA A 29 2.743 -0.567 4.206 1.00 0.00 C ATOM 0 H ALA A 29 1.010 -0.706 5.945 1.00 0.00 H new ATOM 0 HA ALA A 29 3.635 0.201 5.992 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.605 -0.340 3.578 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.805 -1.600 4.548 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.828 -0.430 3.629 1.00 0.00 H new ATOM 394 N LEU A 30 1.637 2.225 4.300 1.00 0.00 N ATOM 395 CA LEU A 30 1.505 3.592 3.809 1.00 0.00 C ATOM 396 C LEU A 30 2.124 4.585 4.788 1.00 0.00 C ATOM 397 O LEU A 30 2.818 5.519 4.386 1.00 0.00 O ATOM 398 CB LEU A 30 0.031 3.934 3.583 1.00 0.00 C ATOM 399 CG LEU A 30 -0.541 3.565 2.213 1.00 0.00 C ATOM 400 CD1 LEU A 30 -2.053 3.732 2.204 1.00 0.00 C ATOM 401 CD2 LEU A 30 0.098 4.411 1.123 1.00 0.00 C ATOM 0 H LEU A 30 0.836 1.626 4.101 1.00 0.00 H new ATOM 0 HA LEU A 30 2.038 3.664 2.861 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.560 3.431 4.349 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.100 5.006 3.733 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.311 2.518 2.014 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.443 3.465 1.222 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.495 3.082 2.959 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.306 4.769 2.425 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.321 4.135 0.155 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.101 5.465 1.317 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.175 4.241 1.114 1.00 0.00 H new ATOM 413 N LYS A 31 1.870 4.375 6.075 1.00 0.00 N ATOM 414 CA LYS A 31 2.405 5.248 7.113 1.00 0.00 C ATOM 415 C LYS A 31 3.905 5.031 7.288 1.00 0.00 C ATOM 416 O LYS A 31 4.699 5.952 7.103 1.00 0.00 O ATOM 417 CB LYS A 31 1.685 4.997 8.440 1.00 0.00 C ATOM 418 CG LYS A 31 1.951 6.064 9.488 1.00 0.00 C ATOM 419 CD LYS A 31 0.942 7.197 9.398 1.00 0.00 C ATOM 420 CE LYS A 31 -0.275 6.930 10.270 1.00 0.00 C ATOM 421 NZ LYS A 31 0.035 7.088 11.718 1.00 0.00 N ATOM 0 H LYS A 31 1.297 3.607 6.424 1.00 0.00 H new ATOM 0 HA LYS A 31 2.239 6.280 6.805 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.612 4.940 8.256 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.993 4.028 8.833 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.911 5.618 10.482 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.958 6.461 9.357 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.413 8.131 9.705 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.628 7.324 8.362 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.077 7.614 9.994 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.640 5.920 10.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.851 7.185 12.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.554 6.252 12.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.619 7.938 11.857 1.00 0.00 H new ATOM 435 N GLN A 32 4.284 3.807 7.642 1.00 0.00 N ATOM 436 CA GLN A 32 5.689 3.470 7.840 1.00 0.00 C ATOM 437 C GLN A 32 6.556 4.089 6.748 1.00 0.00 C ATOM 438 O GLN A 32 7.546 4.763 7.034 1.00 0.00 O ATOM 439 CB GLN A 32 5.873 1.952 7.855 1.00 0.00 C ATOM 440 CG GLN A 32 7.191 1.505 8.469 1.00 0.00 C ATOM 441 CD GLN A 32 7.106 1.335 9.973 1.00 0.00 C ATOM 442 OE1 GLN A 32 7.208 2.304 10.726 1.00 0.00 O ATOM 443 NE2 GLN A 32 6.917 0.099 10.419 1.00 0.00 N ATOM 0 H GLN A 32 3.638 3.033 7.797 1.00 0.00 H new ATOM 0 HA GLN A 32 6.003 3.876 8.801 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.051 1.500 8.410 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.812 1.577 6.833 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.496 0.561 8.017 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.964 2.236 8.233 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.838 -0.675 9.759 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.851 -0.077 11.422 1.00 0.00 H new ATOM 452 N THR A 33 6.178 3.855 5.495 1.00 0.00 N ATOM 453 CA THR A 33 6.922 4.387 4.361 1.00 0.00 C ATOM 454 C THR A 33 7.036 5.905 4.442 1.00 0.00 C ATOM 455 O THR A 33 8.103 6.470 4.207 1.00 0.00 O ATOM 456 CB THR A 33 6.258 4.005 3.025 1.00 0.00 C ATOM 457 OG1 THR A 33 4.888 4.423 3.021 1.00 0.00 O ATOM 458 CG2 THR A 33 6.336 2.503 2.792 1.00 0.00 C ATOM 0 H THR A 33 5.361 3.300 5.240 1.00 0.00 H new ATOM 0 HA THR A 33 7.919 3.947 4.402 1.00 0.00 H new ATOM 0 HB THR A 33 6.794 4.510 2.221 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.356 3.807 3.567 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.861 2.257 1.842 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.381 2.193 2.766 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.823 1.982 3.600 1.00 0.00 H new ATOM 466 N GLY A 34 5.929 6.561 4.778 1.00 0.00 N ATOM 467 CA GLY A 34 5.928 8.008 4.885 1.00 0.00 C ATOM 468 C GLY A 34 5.051 8.666 3.839 1.00 0.00 C ATOM 469 O GLY A 34 5.402 9.711 3.292 1.00 0.00 O ATOM 0 H GLY A 34 5.033 6.116 4.978 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.582 8.296 5.878 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.948 8.377 4.784 1.00 0.00 H new ATOM 473 N SER A 35 3.906 8.052 3.557 1.00 0.00 N ATOM 474 CA SER A 35 2.978 8.581 2.565 1.00 0.00 C ATOM 475 C SER A 35 3.732 9.156 1.369 1.00 0.00 C ATOM 476 O SER A 35 3.314 10.152 0.779 1.00 0.00 O ATOM 477 CB SER A 35 2.091 9.660 3.189 1.00 0.00 C ATOM 478 OG SER A 35 2.841 10.822 3.497 1.00 0.00 O ATOM 0 H SER A 35 3.599 7.187 4.002 1.00 0.00 H new ATOM 0 HA SER A 35 2.350 7.761 2.217 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.285 9.915 2.501 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.625 9.273 4.095 1.00 0.00 H new ATOM 0 HG SER A 35 3.797 10.610 3.472 1.00 0.00 H new ATOM 484 N ARG A 36 4.845 8.521 1.019 1.00 0.00 N ATOM 485 CA ARG A 36 5.659 8.969 -0.105 1.00 0.00 C ATOM 486 C ARG A 36 4.871 8.896 -1.410 1.00 0.00 C ATOM 487 O ARG A 36 4.641 9.913 -2.065 1.00 0.00 O ATOM 488 CB ARG A 36 6.927 8.121 -0.215 1.00 0.00 C ATOM 489 CG ARG A 36 7.994 8.486 0.804 1.00 0.00 C ATOM 490 CD ARG A 36 9.391 8.215 0.269 1.00 0.00 C ATOM 491 NE ARG A 36 9.914 9.346 -0.493 1.00 0.00 N ATOM 492 CZ ARG A 36 10.159 10.539 0.036 1.00 0.00 C ATOM 493 NH1 ARG A 36 9.930 10.756 1.324 1.00 0.00 N ATOM 494 NH2 ARG A 36 10.634 11.518 -0.722 1.00 0.00 N ATOM 0 H ARG A 36 5.204 7.695 1.497 1.00 0.00 H new ATOM 0 HA ARG A 36 5.939 10.007 0.073 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.663 7.071 -0.092 1.00 0.00 H new ATOM 0 HB3 ARG A 36 7.341 8.230 -1.217 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.902 9.540 1.067 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.836 7.914 1.718 1.00 0.00 H new ATOM 0 HD2 ARG A 36 10.062 7.997 1.100 1.00 0.00 H new ATOM 0 HD3 ARG A 36 9.371 7.329 -0.365 1.00 0.00 H new ATOM 0 HE ARG A 36 10.101 9.212 -1.487 1.00 0.00 H new ATOM 0 HH11 ARG A 36 9.565 10.006 1.911 1.00 0.00 H new ATOM 0 HH12 ARG A 36 10.119 11.673 1.728 1.00 0.00 H new ATOM 0 HH21 ARG A 36 10.812 11.355 -1.713 1.00 0.00 H new ATOM 0 HH22 ARG A 36 10.822 12.434 -0.314 1.00 0.00 H new ATOM 508 N SER A 37 4.460 7.688 -1.781 1.00 0.00 N ATOM 509 CA SER A 37 3.702 7.482 -3.009 1.00 0.00 C ATOM 510 C SER A 37 3.071 6.093 -3.031 1.00 0.00 C ATOM 511 O SER A 37 3.444 5.217 -2.249 1.00 0.00 O ATOM 512 CB SER A 37 4.608 7.662 -4.229 1.00 0.00 C ATOM 513 OG SER A 37 5.215 6.437 -4.599 1.00 0.00 O ATOM 0 H SER A 37 4.639 6.837 -1.248 1.00 0.00 H new ATOM 0 HA SER A 37 2.905 8.225 -3.044 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.025 8.049 -5.065 1.00 0.00 H new ATOM 0 HB3 SER A 37 5.378 8.401 -4.008 1.00 0.00 H new ATOM 0 HG SER A 37 5.787 6.579 -5.382 1.00 0.00 H new ATOM 519 N ILE A 38 2.115 5.899 -3.933 1.00 0.00 N ATOM 520 CA ILE A 38 1.433 4.617 -4.058 1.00 0.00 C ATOM 521 C ILE A 38 2.432 3.476 -4.220 1.00 0.00 C ATOM 522 O ILE A 38 2.166 2.344 -3.816 1.00 0.00 O ATOM 523 CB ILE A 38 0.464 4.609 -5.256 1.00 0.00 C ATOM 524 CG1 ILE A 38 -0.548 5.749 -5.128 1.00 0.00 C ATOM 525 CG2 ILE A 38 -0.249 3.268 -5.352 1.00 0.00 C ATOM 526 CD1 ILE A 38 -1.162 6.163 -6.447 1.00 0.00 C ATOM 0 H ILE A 38 1.795 6.613 -4.588 1.00 0.00 H new ATOM 0 HA ILE A 38 0.864 4.472 -3.140 1.00 0.00 H new ATOM 0 HB ILE A 38 1.038 4.759 -6.170 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.342 5.444 -4.447 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.056 6.612 -4.679 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.930 3.278 -6.203 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.486 2.474 -5.485 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.814 3.090 -4.437 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.869 6.975 -6.280 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.377 6.499 -7.124 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.683 5.313 -6.889 1.00 0.00 H new ATOM 538 N GLU A 39 3.582 3.783 -4.811 1.00 0.00 N ATOM 539 CA GLU A 39 4.621 2.783 -5.024 1.00 0.00 C ATOM 540 C GLU A 39 5.334 2.451 -3.716 1.00 0.00 C ATOM 541 O GLU A 39 5.308 1.311 -3.255 1.00 0.00 O ATOM 542 CB GLU A 39 5.634 3.279 -6.058 1.00 0.00 C ATOM 543 CG GLU A 39 5.038 3.493 -7.440 1.00 0.00 C ATOM 544 CD GLU A 39 6.065 3.348 -8.546 1.00 0.00 C ATOM 545 OE1 GLU A 39 6.802 4.323 -8.802 1.00 0.00 O ATOM 546 OE2 GLU A 39 6.130 2.261 -9.157 1.00 0.00 O ATOM 0 H GLU A 39 3.818 4.716 -5.151 1.00 0.00 H new ATOM 0 HA GLU A 39 4.145 1.877 -5.398 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.067 4.216 -5.709 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.449 2.559 -6.130 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.233 2.775 -7.600 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.593 4.487 -7.490 1.00 0.00 H new ATOM 553 N ALA A 40 5.970 3.457 -3.125 1.00 0.00 N ATOM 554 CA ALA A 40 6.689 3.274 -1.870 1.00 0.00 C ATOM 555 C ALA A 40 5.955 2.301 -0.954 1.00 0.00 C ATOM 556 O ALA A 40 6.500 1.268 -0.566 1.00 0.00 O ATOM 557 CB ALA A 40 6.885 4.613 -1.174 1.00 0.00 C ATOM 0 H ALA A 40 6.002 4.407 -3.495 1.00 0.00 H new ATOM 0 HA ALA A 40 7.667 2.849 -2.098 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.423 4.461 -0.238 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.459 5.278 -1.819 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.913 5.060 -0.965 1.00 0.00 H new ATOM 563 N ALA A 41 4.716 2.639 -0.611 1.00 0.00 N ATOM 564 CA ALA A 41 3.907 1.794 0.259 1.00 0.00 C ATOM 565 C ALA A 41 4.063 0.321 -0.107 1.00 0.00 C ATOM 566 O ALA A 41 4.451 -0.498 0.727 1.00 0.00 O ATOM 567 CB ALA A 41 2.444 2.206 0.183 1.00 0.00 C ATOM 0 H ALA A 41 4.251 3.492 -0.922 1.00 0.00 H new ATOM 0 HA ALA A 41 4.258 1.927 1.282 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.852 1.567 0.837 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.341 3.244 0.500 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.090 2.103 -0.843 1.00 0.00 H new ATOM 573 N LEU A 42 3.757 -0.009 -1.356 1.00 0.00 N ATOM 574 CA LEU A 42 3.863 -1.384 -1.832 1.00 0.00 C ATOM 575 C LEU A 42 5.286 -1.909 -1.668 1.00 0.00 C ATOM 576 O LEU A 42 5.520 -2.875 -0.943 1.00 0.00 O ATOM 577 CB LEU A 42 3.442 -1.470 -3.300 1.00 0.00 C ATOM 578 CG LEU A 42 1.985 -1.116 -3.602 1.00 0.00 C ATOM 579 CD1 LEU A 42 1.783 -0.917 -5.096 1.00 0.00 C ATOM 580 CD2 LEU A 42 1.053 -2.197 -3.075 1.00 0.00 C ATOM 0 H LEU A 42 3.433 0.656 -2.058 1.00 0.00 H new ATOM 0 HA LEU A 42 3.196 -2.003 -1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.084 -0.808 -3.881 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.629 -2.484 -3.652 1.00 0.00 H new ATOM 0 HG LEU A 42 1.746 -0.181 -3.096 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.741 -0.666 -5.292 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.423 -0.107 -5.445 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.040 -1.836 -5.623 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.021 -1.928 -3.299 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.292 -3.148 -3.552 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.178 -2.291 -1.996 1.00 0.00 H new ATOM 592 N GLU A 43 6.231 -1.264 -2.344 1.00 0.00 N ATOM 593 CA GLU A 43 7.631 -1.666 -2.272 1.00 0.00 C ATOM 594 C GLU A 43 7.987 -2.146 -0.868 1.00 0.00 C ATOM 595 O GLU A 43 8.413 -3.286 -0.678 1.00 0.00 O ATOM 596 CB GLU A 43 8.540 -0.502 -2.671 1.00 0.00 C ATOM 597 CG GLU A 43 9.846 -0.942 -3.312 1.00 0.00 C ATOM 598 CD GLU A 43 10.733 0.228 -3.690 1.00 0.00 C ATOM 599 OE1 GLU A 43 10.219 1.192 -4.294 1.00 0.00 O ATOM 600 OE2 GLU A 43 11.942 0.179 -3.380 1.00 0.00 O ATOM 0 H GLU A 43 6.053 -0.461 -2.948 1.00 0.00 H new ATOM 0 HA GLU A 43 7.782 -2.491 -2.969 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.004 0.145 -3.365 1.00 0.00 H new ATOM 0 HB3 GLU A 43 8.762 0.094 -1.786 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.384 -1.593 -2.623 1.00 0.00 H new ATOM 0 HG3 GLU A 43 9.629 -1.531 -4.203 1.00 0.00 H new ATOM 607 N TYR A 44 7.810 -1.268 0.114 1.00 0.00 N ATOM 608 CA TYR A 44 8.115 -1.600 1.500 1.00 0.00 C ATOM 609 C TYR A 44 7.459 -2.917 1.902 1.00 0.00 C ATOM 610 O TYR A 44 8.134 -3.855 2.328 1.00 0.00 O ATOM 611 CB TYR A 44 7.646 -0.479 2.430 1.00 0.00 C ATOM 612 CG TYR A 44 7.837 -0.790 3.897 1.00 0.00 C ATOM 613 CD1 TYR A 44 9.056 -1.252 4.377 1.00 0.00 C ATOM 614 CD2 TYR A 44 6.798 -0.619 4.804 1.00 0.00 C ATOM 615 CE1 TYR A 44 9.234 -1.538 5.716 1.00 0.00 C ATOM 616 CE2 TYR A 44 6.967 -0.901 6.146 1.00 0.00 C ATOM 617 CZ TYR A 44 8.187 -1.361 6.597 1.00 0.00 C ATOM 618 OH TYR A 44 8.361 -1.643 7.933 1.00 0.00 O ATOM 0 H TYR A 44 7.457 -0.321 -0.025 1.00 0.00 H new ATOM 0 HA TYR A 44 9.196 -1.711 1.591 1.00 0.00 H new ATOM 0 HB2 TYR A 44 8.189 0.434 2.187 1.00 0.00 H new ATOM 0 HB3 TYR A 44 6.590 -0.281 2.244 1.00 0.00 H new ATOM 0 HD1 TYR A 44 9.879 -1.390 3.691 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.842 -0.259 4.454 1.00 0.00 H new ATOM 0 HE1 TYR A 44 10.188 -1.898 6.072 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.149 -0.762 6.838 1.00 0.00 H new ATOM 0 HH TYR A 44 9.296 -1.488 8.181 1.00 0.00 H new ATOM 628 N ILE A 45 6.139 -2.980 1.763 1.00 0.00 N ATOM 629 CA ILE A 45 5.391 -4.182 2.109 1.00 0.00 C ATOM 630 C ILE A 45 6.001 -5.417 1.454 1.00 0.00 C ATOM 631 O ILE A 45 6.381 -6.370 2.135 1.00 0.00 O ATOM 632 CB ILE A 45 3.915 -4.068 1.687 1.00 0.00 C ATOM 633 CG1 ILE A 45 3.260 -2.862 2.365 1.00 0.00 C ATOM 634 CG2 ILE A 45 3.165 -5.347 2.031 1.00 0.00 C ATOM 635 CD1 ILE A 45 2.034 -2.353 1.639 1.00 0.00 C ATOM 0 H ILE A 45 5.566 -2.212 1.413 1.00 0.00 H new ATOM 0 HA ILE A 45 5.444 -4.285 3.193 1.00 0.00 H new ATOM 0 HB ILE A 45 3.871 -3.923 0.608 1.00 0.00 H new ATOM 0 HG12 ILE A 45 2.982 -3.134 3.383 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.990 -2.056 2.438 1.00 0.00 H new ATOM 0 HG21 ILE A 45 2.123 -5.251 1.726 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.620 -6.188 1.507 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.214 -5.520 3.106 1.00 0.00 H new ATOM 0 HD11 ILE A 45 1.622 -1.498 2.175 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.309 -2.049 0.629 1.00 0.00 H new ATOM 0 HD13 ILE A 45 1.286 -3.144 1.589 1.00 0.00 H new