USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 280 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 22 GLN : amide:sc= 0.254 K(o=1.5,f=-14!) USER MOD Set 1.2: A 26 LYS NZ :NH3+ -124:sc= 1.21 (180deg=-0.329) USER MOD Single : A 9 LYS NZ :NH3+ -160:sc= -0.079 (180deg=-0.6) USER MOD Single : A 10 TYR OH : rot 30:sc= -0.047 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -100:sc= -0.652 USER MOD Single : A 27 ASN : amide:sc= -2.95 K(o=-3,f=-11!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 72 N VAL A 7 2.078 -6.996 -3.984 1.00 0.00 N ATOM 73 CA VAL A 7 1.472 -5.831 -3.304 1.00 0.00 C ATOM 74 C VAL A 7 2.240 -5.468 -2.039 1.00 0.00 C ATOM 75 O VAL A 7 2.887 -4.446 -1.975 1.00 0.00 O ATOM 76 CB VAL A 7 0.038 -6.236 -2.925 1.00 0.00 C ATOM 77 CG1 VAL A 7 -0.619 -5.134 -2.097 1.00 0.00 C ATOM 78 CG2 VAL A 7 -0.768 -6.451 -4.207 1.00 0.00 C ATOM 0 HA VAL A 7 1.492 -4.963 -3.963 1.00 0.00 H new ATOM 0 HB VAL A 7 0.065 -7.153 -2.336 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.634 -5.432 -1.835 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.042 -4.970 -1.187 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.650 -4.212 -2.678 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.788 -6.739 -3.952 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.786 -5.527 -4.785 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.306 -7.241 -4.799 1.00 0.00 H new ATOM 88 N ARG A 8 2.158 -6.319 -1.056 1.00 0.00 N ATOM 89 CA ARG A 8 2.879 -6.035 0.209 1.00 0.00 C ATOM 90 C ARG A 8 4.386 -6.006 -0.006 1.00 0.00 C ATOM 91 O ARG A 8 5.067 -5.140 0.504 1.00 0.00 O ATOM 92 CB ARG A 8 2.546 -7.142 1.221 1.00 0.00 C ATOM 93 CG ARG A 8 3.325 -6.884 2.517 1.00 0.00 C ATOM 94 CD ARG A 8 2.723 -7.727 3.643 1.00 0.00 C ATOM 95 NE ARG A 8 2.818 -9.165 3.273 1.00 0.00 N ATOM 96 CZ ARG A 8 2.590 -10.073 4.179 1.00 0.00 C ATOM 97 NH1 ARG A 8 1.446 -10.061 4.812 1.00 0.00 N ATOM 98 NH2 ARG A 8 3.507 -10.967 4.420 1.00 0.00 N ATOM 0 H ARG A 8 1.628 -7.190 -1.075 1.00 0.00 H new ATOM 0 HA ARG A 8 2.565 -5.058 0.576 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.475 -7.158 1.422 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.808 -8.118 0.812 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.376 -7.137 2.380 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.283 -5.826 2.776 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.254 -7.542 4.577 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.682 -7.448 3.807 1.00 0.00 H new ATOM 0 HE ARG A 8 3.059 -9.437 2.320 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.750 -9.349 4.593 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.250 -10.764 5.524 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.386 -10.948 3.903 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.346 -11.685 5.126 1.00 0.00 H new ATOM 112 N LYS A 9 4.886 -6.951 -0.757 1.00 0.00 N ATOM 113 CA LYS A 9 6.345 -6.978 -1.001 1.00 0.00 C ATOM 114 C LYS A 9 6.825 -5.637 -1.521 1.00 0.00 C ATOM 115 O LYS A 9 7.897 -5.187 -1.181 1.00 0.00 O ATOM 116 CB LYS A 9 6.635 -8.065 -2.052 1.00 0.00 C ATOM 117 CG LYS A 9 6.317 -9.466 -1.450 1.00 0.00 C ATOM 118 CD LYS A 9 5.843 -10.407 -2.563 1.00 0.00 C ATOM 119 CE LYS A 9 5.511 -11.774 -1.962 1.00 0.00 C ATOM 120 NZ LYS A 9 6.709 -12.352 -1.291 1.00 0.00 N ATOM 0 H LYS A 9 4.350 -7.694 -1.204 1.00 0.00 H new ATOM 0 HA LYS A 9 6.867 -7.191 -0.068 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.031 -7.895 -2.943 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.679 -8.018 -2.361 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.204 -9.875 -0.967 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.548 -9.377 -0.683 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.965 -9.991 -3.057 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.618 -10.509 -3.323 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.697 -11.674 -1.244 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.165 -12.448 -2.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.588 -13.380 -1.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.555 -12.157 -1.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.821 -11.923 -0.350 1.00 0.00 H new ATOM 134 N TYR A 10 6.031 -5.019 -2.342 1.00 0.00 N ATOM 135 CA TYR A 10 6.436 -3.712 -2.878 1.00 0.00 C ATOM 136 C TYR A 10 6.549 -2.715 -1.726 1.00 0.00 C ATOM 137 O TYR A 10 7.521 -2.002 -1.601 1.00 0.00 O ATOM 138 CB TYR A 10 5.358 -3.259 -3.883 1.00 0.00 C ATOM 139 CG TYR A 10 5.430 -1.752 -4.082 1.00 0.00 C ATOM 140 CD1 TYR A 10 4.705 -0.923 -3.269 1.00 0.00 C ATOM 141 CD2 TYR A 10 6.228 -1.209 -5.059 1.00 0.00 C ATOM 142 CE1 TYR A 10 4.770 0.437 -3.422 1.00 0.00 C ATOM 143 CE2 TYR A 10 6.298 0.159 -5.220 1.00 0.00 C ATOM 144 CZ TYR A 10 5.567 0.996 -4.401 1.00 0.00 C ATOM 145 OH TYR A 10 5.633 2.365 -4.557 1.00 0.00 O ATOM 0 H TYR A 10 5.126 -5.365 -2.660 1.00 0.00 H new ATOM 0 HA TYR A 10 7.402 -3.773 -3.379 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.502 -3.767 -4.837 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.369 -3.539 -3.519 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.076 -1.345 -2.499 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.803 -1.856 -5.704 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.193 1.077 -2.771 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.928 0.578 -5.991 1.00 0.00 H new ATOM 0 HH TYR A 10 5.487 2.800 -3.691 1.00 0.00 H new ATOM 155 N ALA A 11 5.541 -2.688 -0.922 1.00 0.00 N ATOM 156 CA ALA A 11 5.539 -1.765 0.230 1.00 0.00 C ATOM 157 C ALA A 11 6.834 -1.878 1.004 1.00 0.00 C ATOM 158 O ALA A 11 7.414 -0.893 1.416 1.00 0.00 O ATOM 159 CB ALA A 11 4.385 -2.169 1.160 1.00 0.00 C ATOM 0 H ALA A 11 4.709 -3.271 -1.012 1.00 0.00 H new ATOM 0 HA ALA A 11 5.426 -0.742 -0.128 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.361 -1.501 2.021 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.441 -2.099 0.620 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.533 -3.194 1.500 1.00 0.00 H new ATOM 165 N ARG A 12 7.262 -3.087 1.186 1.00 0.00 N ATOM 166 CA ARG A 12 8.516 -3.313 1.930 1.00 0.00 C ATOM 167 C ARG A 12 9.683 -2.601 1.260 1.00 0.00 C ATOM 168 O ARG A 12 10.480 -1.960 1.917 1.00 0.00 O ATOM 169 CB ARG A 12 8.797 -4.827 1.953 1.00 0.00 C ATOM 170 CG ARG A 12 7.643 -5.562 2.673 1.00 0.00 C ATOM 171 CD ARG A 12 7.861 -5.523 4.195 1.00 0.00 C ATOM 172 NE ARG A 12 9.189 -6.116 4.516 1.00 0.00 N ATOM 173 CZ ARG A 12 9.653 -6.023 5.731 1.00 0.00 C ATOM 174 NH1 ARG A 12 9.627 -4.864 6.330 1.00 0.00 N ATOM 175 NH2 ARG A 12 10.127 -7.092 6.306 1.00 0.00 N ATOM 0 H ARG A 12 6.795 -3.929 0.850 1.00 0.00 H new ATOM 0 HA ARG A 12 8.408 -2.919 2.941 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.901 -5.203 0.935 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.740 -5.024 2.463 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.691 -5.095 2.422 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.591 -6.596 2.331 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.812 -4.495 4.555 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.070 -6.076 4.702 1.00 0.00 H new ATOM 0 HE ARG A 12 9.730 -6.590 3.793 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.248 -4.049 5.848 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.986 -4.773 7.280 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.131 -7.981 5.806 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.495 -7.040 7.256 1.00 0.00 H new ATOM 189 N GLU A 13 9.769 -2.725 -0.039 1.00 0.00 N ATOM 190 CA GLU A 13 10.885 -2.054 -0.754 1.00 0.00 C ATOM 191 C GLU A 13 10.912 -0.572 -0.410 1.00 0.00 C ATOM 192 O GLU A 13 11.955 -0.012 -0.136 1.00 0.00 O ATOM 193 CB GLU A 13 10.666 -2.203 -2.272 1.00 0.00 C ATOM 194 CG GLU A 13 10.889 -3.662 -2.677 1.00 0.00 C ATOM 195 CD GLU A 13 12.385 -3.977 -2.631 1.00 0.00 C ATOM 196 OE1 GLU A 13 13.014 -3.763 -3.654 1.00 0.00 O ATOM 197 OE2 GLU A 13 12.813 -4.413 -1.576 1.00 0.00 O ATOM 0 H GLU A 13 9.123 -3.254 -0.625 1.00 0.00 H new ATOM 0 HA GLU A 13 11.828 -2.512 -0.455 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.656 -1.891 -2.537 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.353 -1.554 -2.815 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.345 -4.325 -2.004 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.500 -3.836 -3.680 1.00 0.00 H new ATOM 204 N LYS A 14 9.755 0.037 -0.428 1.00 0.00 N ATOM 205 CA LYS A 14 9.678 1.486 -0.107 1.00 0.00 C ATOM 206 C LYS A 14 9.656 1.699 1.402 1.00 0.00 C ATOM 207 O LYS A 14 9.901 2.788 1.881 1.00 0.00 O ATOM 208 CB LYS A 14 8.371 2.051 -0.701 1.00 0.00 C ATOM 209 CG LYS A 14 8.284 1.702 -2.200 1.00 0.00 C ATOM 210 CD LYS A 14 9.358 2.483 -2.979 1.00 0.00 C ATOM 211 CE LYS A 14 9.006 2.473 -4.471 1.00 0.00 C ATOM 212 NZ LYS A 14 10.078 3.141 -5.262 1.00 0.00 N ATOM 0 H LYS A 14 8.865 -0.408 -0.651 1.00 0.00 H new ATOM 0 HA LYS A 14 10.549 1.990 -0.525 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.512 1.638 -0.172 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.338 3.132 -0.568 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.425 0.631 -2.342 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.293 1.947 -2.583 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.416 3.508 -2.614 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.338 2.033 -2.821 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.878 1.446 -4.814 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.056 2.983 -4.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.825 3.126 -6.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.181 4.126 -4.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.977 2.637 -5.123 1.00 0.00 H new ATOM 226 N GLY A 15 9.368 0.650 2.129 1.00 0.00 N ATOM 227 CA GLY A 15 9.326 0.775 3.617 1.00 0.00 C ATOM 228 C GLY A 15 7.983 1.356 4.071 1.00 0.00 C ATOM 229 O GLY A 15 7.760 1.568 5.247 1.00 0.00 O ATOM 0 H GLY A 15 9.162 -0.279 1.761 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.479 -0.203 4.074 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.139 1.416 3.957 1.00 0.00 H new ATOM 233 N VAL A 16 7.114 1.603 3.127 1.00 0.00 N ATOM 234 CA VAL A 16 5.787 2.168 3.484 1.00 0.00 C ATOM 235 C VAL A 16 4.933 1.126 4.203 1.00 0.00 C ATOM 236 O VAL A 16 4.748 0.026 3.718 1.00 0.00 O ATOM 237 CB VAL A 16 5.077 2.597 2.174 1.00 0.00 C ATOM 238 CG1 VAL A 16 3.591 2.887 2.446 1.00 0.00 C ATOM 239 CG2 VAL A 16 5.740 3.871 1.644 1.00 0.00 C ATOM 0 H VAL A 16 7.267 1.438 2.132 1.00 0.00 H new ATOM 0 HA VAL A 16 5.921 3.020 4.150 1.00 0.00 H new ATOM 0 HB VAL A 16 5.158 1.792 1.443 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.103 3.187 1.519 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.110 1.989 2.835 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.505 3.690 3.178 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.248 4.181 0.722 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.651 4.663 2.387 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.794 3.677 1.445 1.00 0.00 H new ATOM 249 N ASP A 17 4.425 1.494 5.348 1.00 0.00 N ATOM 250 CA ASP A 17 3.584 0.541 6.107 1.00 0.00 C ATOM 251 C ASP A 17 2.207 0.414 5.470 1.00 0.00 C ATOM 252 O ASP A 17 1.390 1.309 5.558 1.00 0.00 O ATOM 253 CB ASP A 17 3.423 1.069 7.539 1.00 0.00 C ATOM 254 CG ASP A 17 2.493 0.138 8.322 1.00 0.00 C ATOM 255 OD1 ASP A 17 2.185 -0.909 7.776 1.00 0.00 O ATOM 256 OD2 ASP A 17 2.142 0.530 9.423 1.00 0.00 O ATOM 0 H ASP A 17 4.558 2.407 5.783 1.00 0.00 H new ATOM 0 HA ASP A 17 4.062 -0.439 6.105 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.395 1.126 8.029 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.014 2.079 7.522 1.00 0.00 H new ATOM 261 N ILE A 18 1.978 -0.701 4.839 1.00 0.00 N ATOM 262 CA ILE A 18 0.666 -0.928 4.178 1.00 0.00 C ATOM 263 C ILE A 18 -0.490 -0.457 5.058 1.00 0.00 C ATOM 264 O ILE A 18 -1.439 0.139 4.588 1.00 0.00 O ATOM 265 CB ILE A 18 0.543 -2.445 3.914 1.00 0.00 C ATOM 266 CG1 ILE A 18 -0.506 -2.705 2.843 1.00 0.00 C ATOM 267 CG2 ILE A 18 0.122 -3.189 5.210 1.00 0.00 C ATOM 268 CD1 ILE A 18 -0.532 -4.204 2.497 1.00 0.00 C ATOM 0 H ILE A 18 2.645 -1.468 4.752 1.00 0.00 H new ATOM 0 HA ILE A 18 0.616 -0.359 3.250 1.00 0.00 H new ATOM 0 HB ILE A 18 1.514 -2.811 3.581 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.487 -2.386 3.196 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.282 -2.120 1.951 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.040 -4.257 5.006 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.871 -3.024 5.984 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.841 -2.810 5.551 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.284 -4.387 1.730 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.447 -4.509 2.126 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.777 -4.779 3.390 1.00 0.00 H new ATOM 280 N ARG A 19 -0.375 -0.738 6.310 1.00 0.00 N ATOM 281 CA ARG A 19 -1.440 -0.333 7.268 1.00 0.00 C ATOM 282 C ARG A 19 -1.832 1.142 7.109 1.00 0.00 C ATOM 283 O ARG A 19 -2.993 1.463 6.946 1.00 0.00 O ATOM 284 CB ARG A 19 -0.899 -0.539 8.693 1.00 0.00 C ATOM 285 CG ARG A 19 -2.056 -0.408 9.694 1.00 0.00 C ATOM 286 CD ARG A 19 -1.507 -0.423 11.130 1.00 0.00 C ATOM 287 NE ARG A 19 -1.280 -1.844 11.552 1.00 0.00 N ATOM 288 CZ ARG A 19 -0.092 -2.385 11.418 1.00 0.00 C ATOM 289 NH1 ARG A 19 0.933 -1.811 11.989 1.00 0.00 N ATOM 290 NH2 ARG A 19 0.026 -3.480 10.719 1.00 0.00 N ATOM 0 H ARG A 19 0.414 -1.235 6.724 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.325 -0.938 7.072 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.435 -1.522 8.781 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.127 0.198 8.912 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.602 0.518 9.513 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.762 -1.227 9.556 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.574 0.139 11.182 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.210 0.063 11.807 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.048 -2.389 11.943 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.803 -0.956 12.529 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.863 -2.218 11.895 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.797 -3.901 10.288 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.941 -3.915 10.604 1.00 0.00 H new ATOM 304 N LEU A 20 -0.857 2.012 7.155 1.00 0.00 N ATOM 305 CA LEU A 20 -1.154 3.461 7.014 1.00 0.00 C ATOM 306 C LEU A 20 -1.874 3.776 5.711 1.00 0.00 C ATOM 307 O LEU A 20 -2.793 4.572 5.686 1.00 0.00 O ATOM 308 CB LEU A 20 0.175 4.231 7.025 1.00 0.00 C ATOM 309 CG LEU A 20 0.910 3.977 8.348 1.00 0.00 C ATOM 310 CD1 LEU A 20 2.276 4.677 8.290 1.00 0.00 C ATOM 311 CD2 LEU A 20 0.088 4.548 9.527 1.00 0.00 C ATOM 0 H LEU A 20 0.128 1.779 7.284 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.802 3.753 7.840 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.796 3.915 6.187 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.011 5.298 6.900 1.00 0.00 H new ATOM 0 HG LEU A 20 1.041 2.905 8.497 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.812 4.506 9.224 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.856 4.275 7.460 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.130 5.748 8.146 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.617 4.364 10.462 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.046 5.621 9.391 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.887 4.062 9.560 1.00 0.00 H new ATOM 323 N VAL A 21 -1.452 3.155 4.655 1.00 0.00 N ATOM 324 CA VAL A 21 -2.110 3.421 3.351 1.00 0.00 C ATOM 325 C VAL A 21 -3.624 3.342 3.471 1.00 0.00 C ATOM 326 O VAL A 21 -4.156 2.510 4.176 1.00 0.00 O ATOM 327 CB VAL A 21 -1.622 2.379 2.336 1.00 0.00 C ATOM 328 CG1 VAL A 21 -2.091 2.780 0.926 1.00 0.00 C ATOM 329 CG2 VAL A 21 -0.093 2.348 2.358 1.00 0.00 C ATOM 0 H VAL A 21 -0.687 2.480 4.634 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.851 4.428 3.024 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.024 1.399 2.592 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.745 2.041 0.204 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.180 2.827 0.904 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.681 3.757 0.670 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.266 1.611 1.640 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.295 3.332 2.093 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.251 2.080 3.357 1.00 0.00 H new ATOM 339 N GLN A 22 -4.296 4.231 2.771 1.00 0.00 N ATOM 340 CA GLN A 22 -5.779 4.253 2.808 1.00 0.00 C ATOM 341 C GLN A 22 -6.350 4.568 1.425 1.00 0.00 C ATOM 342 O GLN A 22 -7.113 5.501 1.266 1.00 0.00 O ATOM 343 CB GLN A 22 -6.184 5.375 3.773 1.00 0.00 C ATOM 344 CG GLN A 22 -7.686 5.264 4.112 1.00 0.00 C ATOM 345 CD GLN A 22 -7.887 4.260 5.253 1.00 0.00 C ATOM 346 OE1 GLN A 22 -8.167 3.098 5.031 1.00 0.00 O ATOM 347 NE2 GLN A 22 -7.753 4.668 6.486 1.00 0.00 N ATOM 0 H GLN A 22 -3.870 4.941 2.176 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.160 3.282 3.124 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.591 5.312 4.686 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.975 6.346 3.323 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.076 6.240 4.401 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.244 4.945 3.232 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.518 5.642 6.678 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.883 4.013 7.257 1.00 0.00 H new ATOM 356 N GLY A 23 -5.969 3.795 0.444 1.00 0.00 N ATOM 357 CA GLY A 23 -6.496 4.056 -0.930 1.00 0.00 C ATOM 358 C GLY A 23 -7.964 3.648 -1.011 1.00 0.00 C ATOM 359 O GLY A 23 -8.816 4.261 -0.400 1.00 0.00 O ATOM 0 H GLY A 23 -5.327 3.007 0.529 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.390 5.113 -1.175 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.914 3.499 -1.664 1.00 0.00 H new ATOM 363 N THR A 24 -8.234 2.618 -1.766 1.00 0.00 N ATOM 364 CA THR A 24 -9.630 2.162 -1.893 1.00 0.00 C ATOM 365 C THR A 24 -10.021 1.364 -0.659 1.00 0.00 C ATOM 366 O THR A 24 -11.094 1.531 -0.114 1.00 0.00 O ATOM 367 CB THR A 24 -9.714 1.260 -3.128 1.00 0.00 C ATOM 368 OG1 THR A 24 -8.474 0.585 -3.181 1.00 0.00 O ATOM 369 CG2 THR A 24 -9.754 2.097 -4.417 1.00 0.00 C ATOM 0 H THR A 24 -7.546 2.081 -2.294 1.00 0.00 H new ATOM 0 HA THR A 24 -10.303 3.014 -1.990 1.00 0.00 H new ATOM 0 HB THR A 24 -10.596 0.622 -3.060 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.893 1.020 -3.839 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.814 1.434 -5.280 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.627 2.750 -4.400 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.850 2.702 -4.486 1.00 0.00 H new ATOM 377 N GLY A 25 -9.130 0.508 -0.245 1.00 0.00 N ATOM 378 CA GLY A 25 -9.398 -0.328 0.952 1.00 0.00 C ATOM 379 C GLY A 25 -8.074 -0.780 1.566 1.00 0.00 C ATOM 380 O GLY A 25 -7.314 -1.492 0.943 1.00 0.00 O ATOM 0 H GLY A 25 -8.224 0.352 -0.688 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.975 0.239 1.683 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.998 -1.195 0.676 1.00 0.00 H new ATOM 384 N LYS A 26 -7.817 -0.349 2.773 1.00 0.00 N ATOM 385 CA LYS A 26 -6.548 -0.748 3.433 1.00 0.00 C ATOM 386 C LYS A 26 -6.630 -2.183 3.937 1.00 0.00 C ATOM 387 O LYS A 26 -6.249 -2.479 5.052 1.00 0.00 O ATOM 388 CB LYS A 26 -6.301 0.189 4.630 1.00 0.00 C ATOM 389 CG LYS A 26 -7.546 0.218 5.524 1.00 0.00 C ATOM 390 CD LYS A 26 -7.201 0.934 6.833 1.00 0.00 C ATOM 391 CE LYS A 26 -8.450 1.001 7.714 1.00 0.00 C ATOM 392 NZ LYS A 26 -9.475 1.888 7.099 1.00 0.00 N ATOM 0 H LYS A 26 -8.427 0.256 3.323 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.734 -0.677 2.711 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.438 -0.154 5.201 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.071 1.194 4.277 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.362 0.733 5.017 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.887 -0.797 5.728 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.403 0.403 7.352 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.833 1.939 6.626 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.861 0.000 7.850 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.185 1.373 8.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.737 2.635 7.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.087 2.321 6.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.318 1.329 6.857 1.00 0.00 H new ATOM 406 N ASN A 27 -7.129 -3.050 3.097 1.00 0.00 N ATOM 407 CA ASN A 27 -7.258 -4.484 3.481 1.00 0.00 C ATOM 408 C ASN A 27 -6.954 -5.370 2.290 1.00 0.00 C ATOM 409 O ASN A 27 -6.225 -4.989 1.401 1.00 0.00 O ATOM 410 CB ASN A 27 -8.708 -4.730 3.933 1.00 0.00 C ATOM 411 CG ASN A 27 -9.658 -4.467 2.761 1.00 0.00 C ATOM 412 OD1 ASN A 27 -9.470 -3.545 1.990 1.00 0.00 O ATOM 413 ND2 ASN A 27 -10.688 -5.249 2.590 1.00 0.00 N ATOM 0 H ASN A 27 -7.454 -2.824 2.157 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.557 -4.717 4.283 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.822 -5.755 4.285 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -8.956 -4.077 4.770 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.329 -5.085 1.814 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -10.852 -6.024 3.232 1.00 0.00 H new ATOM 420 N GLY A 28 -7.505 -6.533 2.293 1.00 0.00 N ATOM 421 CA GLY A 28 -7.251 -7.454 1.155 1.00 0.00 C ATOM 422 C GLY A 28 -7.576 -6.751 -0.168 1.00 0.00 C ATOM 423 O GLY A 28 -7.285 -7.264 -1.231 1.00 0.00 O ATOM 0 H GLY A 28 -8.118 -6.893 3.025 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.209 -7.774 1.160 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.861 -8.352 1.259 1.00 0.00 H new ATOM 427 N ARG A 29 -8.178 -5.580 -0.072 1.00 0.00 N ATOM 428 CA ARG A 29 -8.536 -4.818 -1.316 1.00 0.00 C ATOM 429 C ARG A 29 -7.532 -3.717 -1.608 1.00 0.00 C ATOM 430 O ARG A 29 -7.858 -2.719 -2.219 1.00 0.00 O ATOM 431 CB ARG A 29 -9.919 -4.180 -1.119 1.00 0.00 C ATOM 432 CG ARG A 29 -10.924 -5.267 -0.709 1.00 0.00 C ATOM 433 CD ARG A 29 -10.982 -6.356 -1.793 1.00 0.00 C ATOM 434 NE ARG A 29 -12.291 -7.064 -1.693 1.00 0.00 N ATOM 435 CZ ARG A 29 -12.615 -7.942 -2.603 1.00 0.00 C ATOM 436 NH1 ARG A 29 -12.166 -7.789 -3.819 1.00 0.00 N ATOM 437 NH2 ARG A 29 -13.383 -8.943 -2.268 1.00 0.00 N ATOM 0 H ARG A 29 -8.433 -5.126 0.805 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.535 -5.514 -2.155 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.870 -3.406 -0.353 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.244 -3.696 -2.040 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.631 -5.705 0.245 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.912 -4.828 -0.568 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.868 -5.911 -2.782 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.161 -7.061 -1.664 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.927 -6.864 -0.921 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.571 -6.992 -4.047 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.410 -8.466 -4.542 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.719 -9.029 -1.309 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.647 -9.639 -2.965 1.00 0.00 H new ATOM 451 N VAL A 30 -6.330 -3.915 -1.172 1.00 0.00 N ATOM 452 CA VAL A 30 -5.282 -2.885 -1.418 1.00 0.00 C ATOM 453 C VAL A 30 -4.767 -3.043 -2.848 1.00 0.00 C ATOM 454 O VAL A 30 -4.393 -4.123 -3.256 1.00 0.00 O ATOM 455 CB VAL A 30 -4.130 -3.108 -0.388 1.00 0.00 C ATOM 456 CG1 VAL A 30 -2.808 -2.527 -0.913 1.00 0.00 C ATOM 457 CG2 VAL A 30 -4.491 -2.390 0.916 1.00 0.00 C ATOM 0 H VAL A 30 -6.022 -4.740 -0.657 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.681 -1.878 -1.299 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.008 -4.179 -0.226 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.020 -2.694 -0.179 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.541 -3.017 -1.849 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.923 -1.457 -1.084 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.694 -2.538 1.645 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.613 -1.324 0.723 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.423 -2.797 1.309 1.00 0.00 H new ATOM 467 N LEU A 31 -4.757 -1.962 -3.592 1.00 0.00 N ATOM 468 CA LEU A 31 -4.266 -2.054 -5.008 1.00 0.00 C ATOM 469 C LEU A 31 -2.795 -1.678 -5.119 1.00 0.00 C ATOM 470 O LEU A 31 -2.181 -1.253 -4.162 1.00 0.00 O ATOM 471 CB LEU A 31 -5.093 -1.065 -5.868 1.00 0.00 C ATOM 472 CG LEU A 31 -6.431 -1.711 -6.244 1.00 0.00 C ATOM 473 CD1 LEU A 31 -7.267 -1.922 -4.979 1.00 0.00 C ATOM 474 CD2 LEU A 31 -7.183 -0.783 -7.201 1.00 0.00 C ATOM 0 H LEU A 31 -5.061 -1.036 -3.290 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.381 -3.082 -5.350 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.265 -0.142 -5.315 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.540 -0.799 -6.769 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.253 -2.672 -6.726 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.219 -2.381 -5.245 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.728 -2.574 -4.292 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.449 -0.961 -4.499 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.136 -1.236 -7.473 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.363 0.175 -6.713 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.586 -0.626 -8.100 1.00 0.00 H new ATOM 486 N LYS A 32 -2.251 -1.865 -6.292 1.00 0.00 N ATOM 487 CA LYS A 32 -0.830 -1.524 -6.485 1.00 0.00 C ATOM 488 C LYS A 32 -0.697 -0.019 -6.539 1.00 0.00 C ATOM 489 O LYS A 32 0.284 0.541 -6.092 1.00 0.00 O ATOM 490 CB LYS A 32 -0.350 -2.118 -7.819 1.00 0.00 C ATOM 491 CG LYS A 32 1.154 -1.864 -7.961 1.00 0.00 C ATOM 492 CD LYS A 32 1.662 -2.543 -9.235 1.00 0.00 C ATOM 493 CE LYS A 32 3.189 -2.455 -9.276 1.00 0.00 C ATOM 494 NZ LYS A 32 3.700 -2.864 -10.614 1.00 0.00 N ATOM 0 H LYS A 32 -2.731 -2.236 -7.112 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.232 -1.924 -5.666 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.557 -3.188 -7.852 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.889 -1.664 -8.650 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.352 -0.793 -8.002 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.684 -2.253 -7.092 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.345 -3.586 -9.257 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.234 -2.061 -10.114 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.506 -1.436 -9.055 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.617 -3.096 -8.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.738 -2.798 -10.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.413 -3.844 -10.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.306 -2.235 -11.343 1.00 0.00 H new ATOM 508 N GLU A 33 -1.701 0.617 -7.094 1.00 0.00 N ATOM 509 CA GLU A 33 -1.669 2.089 -7.193 1.00 0.00 C ATOM 510 C GLU A 33 -2.022 2.681 -5.841 1.00 0.00 C ATOM 511 O GLU A 33 -1.950 3.877 -5.632 1.00 0.00 O ATOM 512 CB GLU A 33 -2.721 2.536 -8.222 1.00 0.00 C ATOM 513 CG GLU A 33 -2.471 1.814 -9.551 1.00 0.00 C ATOM 514 CD GLU A 33 -3.637 2.091 -10.501 1.00 0.00 C ATOM 515 OE1 GLU A 33 -4.758 1.961 -10.036 1.00 0.00 O ATOM 516 OE2 GLU A 33 -3.341 2.413 -11.640 1.00 0.00 O ATOM 0 H GLU A 33 -2.534 0.172 -7.478 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.678 2.424 -7.498 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.723 2.311 -7.856 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.669 3.615 -8.366 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.536 2.156 -9.994 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.370 0.742 -9.383 1.00 0.00 H new ATOM 523 N ASP A 34 -2.402 1.811 -4.946 1.00 0.00 N ATOM 524 CA ASP A 34 -2.772 2.245 -3.592 1.00 0.00 C ATOM 525 C ASP A 34 -1.541 2.778 -2.857 1.00 0.00 C ATOM 526 O ASP A 34 -1.510 3.916 -2.423 1.00 0.00 O ATOM 527 CB ASP A 34 -3.323 0.991 -2.864 1.00 0.00 C ATOM 528 CG ASP A 34 -4.384 1.380 -1.844 1.00 0.00 C ATOM 529 OD1 ASP A 34 -4.066 2.223 -1.025 1.00 0.00 O ATOM 530 OD2 ASP A 34 -5.456 0.794 -1.940 1.00 0.00 O ATOM 0 H ASP A 34 -2.469 0.806 -5.109 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.513 3.043 -3.622 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.748 0.300 -3.592 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.508 0.467 -2.365 1.00 0.00 H new ATOM 535 N ILE A 35 -0.545 1.941 -2.739 1.00 0.00 N ATOM 536 CA ILE A 35 0.684 2.360 -2.045 1.00 0.00 C ATOM 537 C ILE A 35 1.503 3.317 -2.908 1.00 0.00 C ATOM 538 O ILE A 35 2.125 4.234 -2.405 1.00 0.00 O ATOM 539 CB ILE A 35 1.513 1.114 -1.744 1.00 0.00 C ATOM 540 CG1 ILE A 35 0.603 0.042 -1.136 1.00 0.00 C ATOM 541 CG2 ILE A 35 2.611 1.505 -0.729 1.00 0.00 C ATOM 542 CD1 ILE A 35 1.434 -1.057 -0.466 1.00 0.00 C ATOM 0 H ILE A 35 -0.539 0.986 -3.097 1.00 0.00 H new ATOM 0 HA ILE A 35 0.416 2.880 -1.125 1.00 0.00 H new ATOM 0 HB ILE A 35 1.966 0.721 -2.654 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.065 0.497 -0.404 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.025 -0.393 -1.914 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.219 0.631 -0.496 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.243 2.283 -1.158 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.147 1.878 0.184 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.768 -1.808 -0.041 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.083 -1.525 -1.206 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.043 -0.621 0.326 1.00 0.00 H new ATOM 554 N ASP A 36 1.498 3.094 -4.193 1.00 0.00 N ATOM 555 CA ASP A 36 2.276 3.994 -5.078 1.00 0.00 C ATOM 556 C ASP A 36 1.937 5.442 -4.768 1.00 0.00 C ATOM 557 O ASP A 36 2.803 6.295 -4.722 1.00 0.00 O ATOM 558 CB ASP A 36 1.889 3.706 -6.534 1.00 0.00 C ATOM 559 CG ASP A 36 2.761 4.549 -7.463 1.00 0.00 C ATOM 560 OD1 ASP A 36 2.630 5.759 -7.377 1.00 0.00 O ATOM 561 OD2 ASP A 36 3.509 3.938 -8.209 1.00 0.00 O ATOM 0 H ASP A 36 0.996 2.339 -4.660 1.00 0.00 H new ATOM 0 HA ASP A 36 3.341 3.825 -4.920 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.020 2.647 -6.755 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.836 3.937 -6.695 1.00 0.00 H new ATOM 566 N ALA A 37 0.673 5.691 -4.558 1.00 0.00 N ATOM 567 CA ALA A 37 0.239 7.070 -4.247 1.00 0.00 C ATOM 568 C ALA A 37 0.685 7.471 -2.846 1.00 0.00 C ATOM 569 O ALA A 37 1.017 8.615 -2.604 1.00 0.00 O ATOM 570 CB ALA A 37 -1.296 7.118 -4.311 1.00 0.00 C ATOM 0 H ALA A 37 -0.073 4.996 -4.590 1.00 0.00 H new ATOM 0 HA ALA A 37 0.684 7.758 -4.966 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.638 8.128 -4.084 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.627 6.838 -5.311 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.712 6.422 -3.583 1.00 0.00 H new ATOM 576 N PHE A 38 0.685 6.517 -1.940 1.00 0.00 N ATOM 577 CA PHE A 38 1.108 6.828 -0.547 1.00 0.00 C ATOM 578 C PHE A 38 2.336 7.718 -0.531 1.00 0.00 C ATOM 579 O PHE A 38 2.273 8.871 -0.153 1.00 0.00 O ATOM 580 CB PHE A 38 1.483 5.527 0.147 1.00 0.00 C ATOM 581 CG PHE A 38 1.761 5.825 1.604 1.00 0.00 C ATOM 582 CD1 PHE A 38 0.721 5.937 2.485 1.00 0.00 C ATOM 583 CD2 PHE A 38 3.060 5.963 2.065 1.00 0.00 C ATOM 584 CE1 PHE A 38 0.954 6.176 3.821 1.00 0.00 C ATOM 585 CE2 PHE A 38 3.300 6.204 3.402 1.00 0.00 C ATOM 586 CZ PHE A 38 2.245 6.312 4.280 1.00 0.00 C ATOM 0 H PHE A 38 0.412 5.549 -2.109 1.00 0.00 H new ATOM 0 HA PHE A 38 0.284 7.337 -0.047 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.674 4.802 0.056 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.361 5.086 -0.324 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.294 5.837 2.129 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.887 5.882 1.376 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.125 6.257 4.508 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.314 6.308 3.759 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.430 6.503 5.327 1.00 0.00 H new ATOM 596 N LEU A 39 3.435 7.156 -0.943 1.00 0.00 N ATOM 597 CA LEU A 39 4.688 7.937 -0.966 1.00 0.00 C ATOM 598 C LEU A 39 4.660 8.980 -2.078 1.00 0.00 C ATOM 599 O LEU A 39 5.356 9.974 -2.016 1.00 0.00 O ATOM 600 CB LEU A 39 5.852 6.960 -1.225 1.00 0.00 C ATOM 601 CG LEU A 39 7.204 7.660 -0.917 1.00 0.00 C ATOM 602 CD1 LEU A 39 7.514 7.558 0.584 1.00 0.00 C ATOM 603 CD2 LEU A 39 8.327 6.968 -1.700 1.00 0.00 C ATOM 0 H LEU A 39 3.515 6.191 -1.263 1.00 0.00 H new ATOM 0 HA LEU A 39 4.809 8.454 -0.014 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.740 6.073 -0.601 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.834 6.624 -2.262 1.00 0.00 H new ATOM 0 HG LEU A 39 7.135 8.708 -1.208 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.463 8.051 0.794 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.720 8.042 1.153 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.579 6.509 0.872 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.276 7.458 -1.485 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.384 5.920 -1.404 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.119 7.033 -2.768 1.00 0.00 H new