USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 288 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 14 HIS : no HE2:sc= -2.08! C(o=-2.1!,f=-3!) USER MOD Set 1.2: A 15 GLN : amide:sc= -0.0239 K(o=-2.1,f=-2.6) USER MOD Single : A 1 SER N :NH3+ -142:sc= 0.176 (180deg=0.0298) USER MOD Single : A 1 SER OG : rot 33:sc= 0.425 USER MOD Single : A 7 SER OG : rot 180:sc= -1.77! USER MOD Single : A 8 THR OG1 : rot 41:sc= 0.00601 USER MOD Single : A 12 HIS : no HD1:sc= -0.288 X(o=-0.29,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.165 X(o=-0.17,f=0) USER MOD Single : A 21 GLN : amide:sc= 0.022 K(o=0.022,f=-3.1!) USER MOD Single : A 22 TYR OH : rot 30:sc= -0.164 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.0411 USER MOD Single : A 31 THR OG1 : rot 85:sc= 1.29 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -27.177 -7.856 4.013 1.00 0.00 N ATOM 2 CA SER A 1 -26.084 -6.837 3.985 1.00 0.00 C ATOM 3 C SER A 1 -26.458 -5.689 3.042 1.00 0.00 C ATOM 4 O SER A 1 -26.714 -5.897 1.871 1.00 0.00 O ATOM 5 CB SER A 1 -24.847 -7.579 3.468 1.00 0.00 C ATOM 6 OG SER A 1 -25.181 -8.306 2.290 1.00 0.00 O ATOM 0 H1 SER A 1 -27.284 -8.224 4.980 1.00 0.00 H new ATOM 0 H2 SER A 1 -28.069 -7.416 3.709 1.00 0.00 H new ATOM 0 H3 SER A 1 -26.939 -8.638 3.369 1.00 0.00 H new ATOM 0 HA SER A 1 -25.907 -6.399 4.967 1.00 0.00 H new ATOM 0 HB2 SER A 1 -24.048 -6.869 3.255 1.00 0.00 H new ATOM 0 HB3 SER A 1 -24.473 -8.259 4.233 1.00 0.00 H new ATOM 0 HG SER A 1 -25.870 -7.820 1.790 1.00 0.00 H new ATOM 11 N ASP A 2 -26.498 -4.480 3.547 1.00 0.00 N ATOM 12 CA ASP A 2 -26.863 -3.315 2.684 1.00 0.00 C ATOM 13 C ASP A 2 -25.807 -2.209 2.809 1.00 0.00 C ATOM 14 O ASP A 2 -26.125 -1.046 2.979 1.00 0.00 O ATOM 15 CB ASP A 2 -28.218 -2.840 3.217 1.00 0.00 C ATOM 16 CG ASP A 2 -29.274 -3.926 2.986 1.00 0.00 C ATOM 17 OD1 ASP A 2 -29.881 -3.918 1.927 1.00 0.00 O ATOM 18 OD2 ASP A 2 -29.453 -4.748 3.870 1.00 0.00 O ATOM 0 H ASP A 2 -26.294 -4.250 4.520 1.00 0.00 H new ATOM 0 HA ASP A 2 -26.913 -3.579 1.628 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -28.142 -2.614 4.281 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -28.514 -1.919 2.715 1.00 0.00 H new ATOM 23 N LEU A 3 -24.548 -2.567 2.724 1.00 0.00 N ATOM 24 CA LEU A 3 -23.459 -1.545 2.834 1.00 0.00 C ATOM 25 C LEU A 3 -22.183 -2.041 2.128 1.00 0.00 C ATOM 26 O LEU A 3 -21.133 -2.130 2.736 1.00 0.00 O ATOM 27 CB LEU A 3 -23.227 -1.396 4.338 1.00 0.00 C ATOM 28 CG LEU A 3 -22.579 -0.039 4.631 1.00 0.00 C ATOM 29 CD1 LEU A 3 -23.657 1.047 4.676 1.00 0.00 C ATOM 30 CD2 LEU A 3 -21.861 -0.100 5.982 1.00 0.00 C ATOM 0 H LEU A 3 -24.227 -3.525 2.583 1.00 0.00 H new ATOM 0 HA LEU A 3 -23.723 -0.598 2.362 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -24.174 -1.480 4.871 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -22.586 -2.201 4.698 1.00 0.00 H new ATOM 0 HG LEU A 3 -21.861 0.197 3.845 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -23.194 2.011 4.885 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -24.169 1.091 3.715 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -24.377 0.813 5.461 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -21.399 0.865 6.192 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -22.580 -0.337 6.766 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -21.092 -0.871 5.951 1.00 0.00 H new ATOM 42 N PRO A 4 -22.320 -2.349 0.860 1.00 0.00 N ATOM 43 CA PRO A 4 -21.168 -2.845 0.062 1.00 0.00 C ATOM 44 C PRO A 4 -20.235 -1.695 -0.357 1.00 0.00 C ATOM 45 O PRO A 4 -19.158 -1.925 -0.873 1.00 0.00 O ATOM 46 CB PRO A 4 -21.829 -3.483 -1.157 1.00 0.00 C ATOM 47 CG PRO A 4 -23.158 -2.804 -1.294 1.00 0.00 C ATOM 48 CD PRO A 4 -23.548 -2.267 0.061 1.00 0.00 C ATOM 0 HA PRO A 4 -20.539 -3.538 0.620 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -21.222 -3.342 -2.051 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -21.950 -4.558 -1.020 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -23.100 -1.995 -2.022 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -23.909 -3.506 -1.657 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -23.908 -1.240 -0.008 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -24.350 -2.857 0.505 1.00 0.00 H new ATOM 56 N ALA A 5 -20.638 -0.467 -0.139 1.00 0.00 N ATOM 57 CA ALA A 5 -19.775 0.693 -0.521 1.00 0.00 C ATOM 58 C ALA A 5 -19.103 1.303 0.719 1.00 0.00 C ATOM 59 O ALA A 5 -18.015 1.840 0.637 1.00 0.00 O ATOM 60 CB ALA A 5 -20.730 1.702 -1.163 1.00 0.00 C ATOM 0 H ALA A 5 -21.530 -0.218 0.288 1.00 0.00 H new ATOM 0 HA ALA A 5 -18.972 0.398 -1.197 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -20.172 2.586 -1.472 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -21.205 1.250 -2.034 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -21.494 1.990 -0.441 1.00 0.00 H new ATOM 66 N LEU A 6 -19.738 1.231 1.863 1.00 0.00 N ATOM 67 CA LEU A 6 -19.125 1.813 3.098 1.00 0.00 C ATOM 68 C LEU A 6 -18.257 0.769 3.816 1.00 0.00 C ATOM 69 O LEU A 6 -17.262 1.103 4.427 1.00 0.00 O ATOM 70 CB LEU A 6 -20.308 2.229 3.979 1.00 0.00 C ATOM 71 CG LEU A 6 -20.069 3.636 4.534 1.00 0.00 C ATOM 72 CD1 LEU A 6 -20.616 4.674 3.552 1.00 0.00 C ATOM 73 CD2 LEU A 6 -20.785 3.781 5.879 1.00 0.00 C ATOM 0 H LEU A 6 -20.651 0.796 1.995 1.00 0.00 H new ATOM 0 HA LEU A 6 -18.473 2.656 2.868 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -21.231 2.208 3.399 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -20.431 1.520 4.798 1.00 0.00 H new ATOM 0 HG LEU A 6 -18.999 3.795 4.671 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -20.445 5.675 3.948 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -20.107 4.571 2.593 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -21.686 4.516 3.414 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -20.616 4.782 6.275 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -21.854 3.621 5.741 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -20.396 3.043 6.580 1.00 0.00 H new ATOM 85 N SER A 7 -18.627 -0.487 3.751 1.00 0.00 N ATOM 86 CA SER A 7 -17.821 -1.546 4.439 1.00 0.00 C ATOM 87 C SER A 7 -16.594 -1.926 3.607 1.00 0.00 C ATOM 88 O SER A 7 -15.495 -2.023 4.121 1.00 0.00 O ATOM 89 CB SER A 7 -18.759 -2.746 4.575 1.00 0.00 C ATOM 90 OG SER A 7 -19.754 -2.457 5.547 1.00 0.00 O ATOM 0 H SER A 7 -19.450 -0.825 3.253 1.00 0.00 H new ATOM 0 HA SER A 7 -17.452 -1.201 5.405 1.00 0.00 H new ATOM 0 HB2 SER A 7 -19.226 -2.968 3.615 1.00 0.00 H new ATOM 0 HB3 SER A 7 -18.195 -3.632 4.868 1.00 0.00 H new ATOM 0 HG SER A 7 -20.358 -3.224 5.635 1.00 0.00 H new ATOM 96 N THR A 8 -16.774 -2.151 2.332 1.00 0.00 N ATOM 97 CA THR A 8 -15.617 -2.543 1.465 1.00 0.00 C ATOM 98 C THR A 8 -15.485 -1.606 0.255 1.00 0.00 C ATOM 99 O THR A 8 -14.955 -1.987 -0.772 1.00 0.00 O ATOM 100 CB THR A 8 -15.927 -3.973 1.005 1.00 0.00 C ATOM 101 OG1 THR A 8 -17.287 -4.058 0.595 1.00 0.00 O ATOM 102 CG2 THR A 8 -15.676 -4.952 2.154 1.00 0.00 C ATOM 0 H THR A 8 -17.671 -2.081 1.851 1.00 0.00 H new ATOM 0 HA THR A 8 -14.673 -2.479 2.006 1.00 0.00 H new ATOM 0 HB THR A 8 -15.279 -4.229 0.167 1.00 0.00 H new ATOM 0 HG1 THR A 8 -17.526 -3.255 0.087 1.00 0.00 H new ATOM 0 HG21 THR A 8 -15.898 -5.966 1.823 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.632 -4.891 2.463 1.00 0.00 H new ATOM 0 HG23 THR A 8 -16.319 -4.697 2.996 1.00 0.00 H new ATOM 110 N GLY A 9 -15.942 -0.384 0.366 1.00 0.00 N ATOM 111 CA GLY A 9 -15.819 0.569 -0.776 1.00 0.00 C ATOM 112 C GLY A 9 -14.664 1.524 -0.485 1.00 0.00 C ATOM 113 O GLY A 9 -13.569 1.356 -0.989 1.00 0.00 O ATOM 0 H GLY A 9 -16.395 -0.006 1.198 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.638 0.027 -1.704 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -16.747 1.125 -0.907 1.00 0.00 H new ATOM 117 N LEU A 10 -14.893 2.513 0.343 1.00 0.00 N ATOM 118 CA LEU A 10 -13.797 3.470 0.689 1.00 0.00 C ATOM 119 C LEU A 10 -12.843 2.822 1.699 1.00 0.00 C ATOM 120 O LEU A 10 -11.649 3.047 1.664 1.00 0.00 O ATOM 121 CB LEU A 10 -14.494 4.688 1.305 1.00 0.00 C ATOM 122 CG LEU A 10 -14.580 5.809 0.263 1.00 0.00 C ATOM 123 CD1 LEU A 10 -16.033 5.981 -0.185 1.00 0.00 C ATOM 124 CD2 LEU A 10 -14.079 7.118 0.879 1.00 0.00 C ATOM 0 H LEU A 10 -15.789 2.699 0.793 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.204 3.751 -0.181 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.493 4.415 1.645 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -13.943 5.032 2.180 1.00 0.00 H new ATOM 0 HG LEU A 10 -13.963 5.552 -0.598 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -16.093 6.778 -0.926 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -16.391 5.050 -0.624 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -16.651 6.238 0.675 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -14.140 7.915 0.138 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -14.696 7.375 1.740 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -13.044 6.997 1.198 1.00 0.00 H new ATOM 136 N LEU A 11 -13.362 2.009 2.593 1.00 0.00 N ATOM 137 CA LEU A 11 -12.486 1.334 3.601 1.00 0.00 C ATOM 138 C LEU A 11 -11.492 0.406 2.893 1.00 0.00 C ATOM 139 O LEU A 11 -10.316 0.390 3.205 1.00 0.00 O ATOM 140 CB LEU A 11 -13.440 0.525 4.487 1.00 0.00 C ATOM 141 CG LEU A 11 -12.836 0.369 5.885 1.00 0.00 C ATOM 142 CD1 LEU A 11 -13.054 1.656 6.684 1.00 0.00 C ATOM 143 CD2 LEU A 11 -13.514 -0.798 6.605 1.00 0.00 C ATOM 0 H LEU A 11 -14.355 1.786 2.666 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.902 2.046 4.183 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.406 1.026 4.551 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.619 -0.456 4.046 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.767 0.173 5.798 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.624 1.544 7.679 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.572 2.488 6.172 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.122 1.854 6.771 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -13.085 -0.910 7.601 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -14.583 -0.601 6.691 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -13.358 -1.715 6.037 1.00 0.00 H new ATOM 155 N HIS A 12 -11.959 -0.359 1.935 1.00 0.00 N ATOM 156 CA HIS A 12 -11.046 -1.282 1.191 1.00 0.00 C ATOM 157 C HIS A 12 -9.999 -0.472 0.416 1.00 0.00 C ATOM 158 O HIS A 12 -8.843 -0.843 0.346 1.00 0.00 O ATOM 159 CB HIS A 12 -11.953 -2.054 0.226 1.00 0.00 C ATOM 160 CG HIS A 12 -11.618 -3.519 0.281 1.00 0.00 C ATOM 161 ND1 HIS A 12 -10.699 -4.101 -0.577 1.00 0.00 N ATOM 162 CD2 HIS A 12 -12.074 -4.534 1.085 1.00 0.00 C ATOM 163 CE1 HIS A 12 -10.633 -5.411 -0.272 1.00 0.00 C ATOM 164 NE2 HIS A 12 -11.451 -5.727 0.733 1.00 0.00 N ATOM 0 H HIS A 12 -12.934 -0.383 1.637 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.503 -1.952 1.857 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.999 -1.900 0.492 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.824 -1.679 -0.789 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -12.806 -4.423 1.872 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.995 -6.120 -0.779 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -11.590 -6.646 1.153 1.00 0.00 H new ATOM 172 N LEU A 13 -10.399 0.638 -0.161 1.00 0.00 N ATOM 173 CA LEU A 13 -9.431 1.484 -0.928 1.00 0.00 C ATOM 174 C LEU A 13 -8.412 2.125 0.023 1.00 0.00 C ATOM 175 O LEU A 13 -7.257 2.290 -0.319 1.00 0.00 O ATOM 176 CB LEU A 13 -10.283 2.558 -1.611 1.00 0.00 C ATOM 177 CG LEU A 13 -9.729 2.833 -3.012 1.00 0.00 C ATOM 178 CD1 LEU A 13 -10.269 1.787 -3.990 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.164 4.228 -3.467 1.00 0.00 C ATOM 0 H LEU A 13 -11.355 0.994 -0.133 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.863 0.900 -1.652 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.320 2.228 -1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.277 3.473 -1.019 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.641 2.780 -2.989 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.874 1.983 -4.987 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.960 0.793 -3.667 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.357 1.839 -4.014 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.770 4.425 -4.464 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.253 4.280 -3.490 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.780 4.974 -2.771 1.00 0.00 H new ATOM 191 N HIS A 14 -8.828 2.481 1.217 1.00 0.00 N ATOM 192 CA HIS A 14 -7.880 3.101 2.194 1.00 0.00 C ATOM 193 C HIS A 14 -6.728 2.129 2.480 1.00 0.00 C ATOM 194 O HIS A 14 -5.583 2.418 2.199 1.00 0.00 O ATOM 195 CB HIS A 14 -8.717 3.359 3.458 1.00 0.00 C ATOM 196 CG HIS A 14 -7.814 3.591 4.643 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.629 2.635 5.631 1.00 0.00 N ATOM 198 CD2 HIS A 14 -7.039 4.663 5.010 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.775 3.147 6.535 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.385 4.380 6.207 1.00 0.00 N ATOM 0 H HIS A 14 -9.784 2.368 1.555 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.433 4.023 1.822 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.360 4.226 3.306 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.370 2.508 3.650 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -8.062 1.712 5.666 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.950 5.585 4.455 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.445 2.623 7.420 1.00 0.00 H new ATOM 208 N GLN A 15 -7.027 0.974 3.024 1.00 0.00 N ATOM 209 CA GLN A 15 -5.951 -0.026 3.319 1.00 0.00 C ATOM 210 C GLN A 15 -5.205 -0.415 2.032 1.00 0.00 C ATOM 211 O GLN A 15 -4.056 -0.805 2.070 1.00 0.00 O ATOM 212 CB GLN A 15 -6.683 -1.240 3.907 1.00 0.00 C ATOM 213 CG GLN A 15 -5.980 -1.701 5.188 1.00 0.00 C ATOM 214 CD GLN A 15 -6.160 -0.651 6.291 1.00 0.00 C ATOM 215 OE1 GLN A 15 -7.261 -0.210 6.554 1.00 0.00 O ATOM 216 NE2 GLN A 15 -5.116 -0.230 6.952 1.00 0.00 N ATOM 0 H GLN A 15 -7.970 0.680 3.277 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.203 0.371 4.005 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.720 -0.981 4.123 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.702 -2.052 3.180 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.390 -2.657 5.514 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.919 -1.859 4.994 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.191 -0.599 6.733 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.226 0.468 7.688 1.00 0.00 H new ATOM 225 N ASN A 16 -5.853 -0.312 0.895 1.00 0.00 N ATOM 226 CA ASN A 16 -5.188 -0.675 -0.395 1.00 0.00 C ATOM 227 C ASN A 16 -4.244 0.446 -0.854 1.00 0.00 C ATOM 228 O ASN A 16 -3.148 0.188 -1.309 1.00 0.00 O ATOM 229 CB ASN A 16 -6.337 -0.852 -1.392 1.00 0.00 C ATOM 230 CG ASN A 16 -5.824 -1.534 -2.662 1.00 0.00 C ATOM 231 OD1 ASN A 16 -6.023 -2.718 -2.849 1.00 0.00 O ATOM 232 ND2 ASN A 16 -5.166 -0.836 -3.547 1.00 0.00 N ATOM 0 H ASN A 16 -6.817 0.009 0.806 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.579 -1.574 -0.303 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.131 -1.449 -0.943 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.769 0.118 -1.639 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.819 -1.284 -4.395 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.999 0.158 -3.391 1.00 0.00 H new ATOM 239 N ILE A 17 -4.661 1.685 -0.746 1.00 0.00 N ATOM 240 CA ILE A 17 -3.787 2.821 -1.185 1.00 0.00 C ATOM 241 C ILE A 17 -2.781 3.187 -0.084 1.00 0.00 C ATOM 242 O ILE A 17 -1.650 3.537 -0.361 1.00 0.00 O ATOM 243 CB ILE A 17 -4.746 3.989 -1.454 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.584 3.681 -2.700 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.946 5.276 -1.689 1.00 0.00 C ATOM 246 CD1 ILE A 17 -6.756 4.662 -2.787 1.00 0.00 C ATOM 0 H ILE A 17 -5.570 1.960 -0.373 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.202 2.565 -2.068 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.400 4.123 -0.592 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.966 3.758 -3.594 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.956 2.657 -2.656 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.632 6.101 -1.879 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.347 5.498 -0.806 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.289 5.144 -2.549 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.350 4.441 -3.674 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.380 4.564 -1.898 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.374 5.681 -2.851 1.00 0.00 H new ATOM 258 N VAL A 18 -3.182 3.111 1.160 1.00 0.00 N ATOM 259 CA VAL A 18 -2.248 3.458 2.278 1.00 0.00 C ATOM 260 C VAL A 18 -1.075 2.472 2.323 1.00 0.00 C ATOM 261 O VAL A 18 0.036 2.843 2.637 1.00 0.00 O ATOM 262 CB VAL A 18 -3.102 3.374 3.552 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.207 3.422 4.792 1.00 0.00 C ATOM 264 CG2 VAL A 18 -4.071 4.557 3.591 1.00 0.00 C ATOM 0 H VAL A 18 -4.116 2.824 1.451 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.807 4.448 2.159 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.656 2.435 3.545 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.824 3.362 5.689 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.513 2.582 4.772 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.646 4.356 4.800 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.679 4.500 4.494 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.507 5.490 3.591 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.719 4.525 2.715 1.00 0.00 H new ATOM 274 N ASP A 19 -1.310 1.226 2.000 1.00 0.00 N ATOM 275 CA ASP A 19 -0.199 0.219 2.019 1.00 0.00 C ATOM 276 C ASP A 19 0.573 0.222 0.686 1.00 0.00 C ATOM 277 O ASP A 19 1.282 -0.717 0.375 1.00 0.00 O ATOM 278 CB ASP A 19 -0.887 -1.133 2.242 1.00 0.00 C ATOM 279 CG ASP A 19 -0.393 -1.746 3.553 1.00 0.00 C ATOM 280 OD1 ASP A 19 0.598 -2.456 3.514 1.00 0.00 O ATOM 281 OD2 ASP A 19 -1.012 -1.494 4.574 1.00 0.00 O ATOM 0 H ASP A 19 -2.221 0.860 1.724 1.00 0.00 H new ATOM 0 HA ASP A 19 0.532 0.440 2.797 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.969 -1.002 2.274 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.672 -1.804 1.410 1.00 0.00 H new ATOM 286 N VAL A 20 0.450 1.268 -0.098 1.00 0.00 N ATOM 287 CA VAL A 20 1.181 1.328 -1.400 1.00 0.00 C ATOM 288 C VAL A 20 2.436 2.196 -1.264 1.00 0.00 C ATOM 289 O VAL A 20 3.500 1.833 -1.727 1.00 0.00 O ATOM 290 CB VAL A 20 0.186 1.953 -2.384 1.00 0.00 C ATOM 291 CG1 VAL A 20 0.930 2.498 -3.605 1.00 0.00 C ATOM 292 CG2 VAL A 20 -0.815 0.888 -2.835 1.00 0.00 C ATOM 0 H VAL A 20 -0.127 2.083 0.110 1.00 0.00 H new ATOM 0 HA VAL A 20 1.516 0.346 -1.734 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.340 2.771 -1.891 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.215 2.940 -4.299 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.644 3.257 -3.287 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.461 1.685 -4.100 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.525 1.329 -3.535 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.283 0.072 -3.324 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.352 0.503 -1.968 1.00 0.00 H new ATOM 302 N GLN A 21 2.314 3.335 -0.633 1.00 0.00 N ATOM 303 CA GLN A 21 3.499 4.237 -0.458 1.00 0.00 C ATOM 304 C GLN A 21 4.620 3.518 0.309 1.00 0.00 C ATOM 305 O GLN A 21 5.784 3.834 0.153 1.00 0.00 O ATOM 306 CB GLN A 21 2.980 5.436 0.344 1.00 0.00 C ATOM 307 CG GLN A 21 2.581 6.566 -0.612 1.00 0.00 C ATOM 308 CD GLN A 21 1.165 6.327 -1.152 1.00 0.00 C ATOM 309 OE1 GLN A 21 0.383 5.615 -0.553 1.00 0.00 O ATOM 310 NE2 GLN A 21 0.798 6.898 -2.268 1.00 0.00 N ATOM 0 H GLN A 21 1.444 3.683 -0.229 1.00 0.00 H new ATOM 0 HA GLN A 21 3.921 4.541 -1.416 1.00 0.00 H new ATOM 0 HB2 GLN A 21 2.123 5.138 0.947 1.00 0.00 H new ATOM 0 HB3 GLN A 21 3.749 5.785 1.033 1.00 0.00 H new ATOM 0 HG2 GLN A 21 2.623 7.524 -0.093 1.00 0.00 H new ATOM 0 HG3 GLN A 21 3.289 6.620 -1.439 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.451 7.496 -2.774 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -0.142 6.746 -2.634 1.00 0.00 H new ATOM 319 N TYR A 22 4.280 2.553 1.131 1.00 0.00 N ATOM 320 CA TYR A 22 5.331 1.810 1.902 1.00 0.00 C ATOM 321 C TYR A 22 6.162 0.953 0.942 1.00 0.00 C ATOM 322 O TYR A 22 7.378 0.953 0.987 1.00 0.00 O ATOM 323 CB TYR A 22 4.580 0.907 2.896 1.00 0.00 C ATOM 324 CG TYR A 22 3.530 1.690 3.659 1.00 0.00 C ATOM 325 CD1 TYR A 22 3.684 3.064 3.885 1.00 0.00 C ATOM 326 CD2 TYR A 22 2.393 1.027 4.136 1.00 0.00 C ATOM 327 CE1 TYR A 22 2.704 3.772 4.587 1.00 0.00 C ATOM 328 CE2 TYR A 22 1.413 1.735 4.838 1.00 0.00 C ATOM 329 CZ TYR A 22 1.568 3.108 5.064 1.00 0.00 C ATOM 330 OH TYR A 22 0.601 3.808 5.758 1.00 0.00 O ATOM 0 H TYR A 22 3.322 2.247 1.302 1.00 0.00 H new ATOM 0 HA TYR A 22 6.007 2.491 2.419 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.106 0.085 2.359 1.00 0.00 H new ATOM 0 HB3 TYR A 22 5.288 0.464 3.596 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.560 3.577 3.517 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.273 -0.032 3.962 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.823 4.831 4.761 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.536 1.223 5.206 1.00 0.00 H new ATOM 0 HH TYR A 22 0.580 4.736 5.444 1.00 0.00 H new ATOM 340 N MET A 23 5.505 0.227 0.070 1.00 0.00 N ATOM 341 CA MET A 23 6.238 -0.633 -0.908 1.00 0.00 C ATOM 342 C MET A 23 6.793 0.224 -2.054 1.00 0.00 C ATOM 343 O MET A 23 7.840 -0.065 -2.600 1.00 0.00 O ATOM 344 CB MET A 23 5.192 -1.624 -1.432 1.00 0.00 C ATOM 345 CG MET A 23 5.454 -3.011 -0.839 1.00 0.00 C ATOM 346 SD MET A 23 6.868 -3.771 -1.676 1.00 0.00 S ATOM 347 CE MET A 23 7.659 -4.467 -0.205 1.00 0.00 C ATOM 0 H MET A 23 4.488 0.194 -0.006 1.00 0.00 H new ATOM 0 HA MET A 23 7.087 -1.143 -0.454 1.00 0.00 H new ATOM 0 HB2 MET A 23 4.191 -1.286 -1.164 1.00 0.00 H new ATOM 0 HB3 MET A 23 5.233 -1.669 -2.520 1.00 0.00 H new ATOM 0 HG2 MET A 23 5.652 -2.929 0.230 1.00 0.00 H new ATOM 0 HG3 MET A 23 4.570 -3.639 -0.953 1.00 0.00 H new ATOM 0 HE1 MET A 23 8.570 -4.991 -0.495 1.00 0.00 H new ATOM 0 HE2 MET A 23 7.908 -3.664 0.489 1.00 0.00 H new ATOM 0 HE3 MET A 23 6.977 -5.166 0.279 1.00 0.00 H new ATOM 357 N TYR A 24 6.100 1.276 -2.417 1.00 0.00 N ATOM 358 CA TYR A 24 6.582 2.160 -3.523 1.00 0.00 C ATOM 359 C TYR A 24 6.985 3.530 -2.961 1.00 0.00 C ATOM 360 O TYR A 24 6.497 4.558 -3.393 1.00 0.00 O ATOM 361 CB TYR A 24 5.386 2.298 -4.471 1.00 0.00 C ATOM 362 CG TYR A 24 5.240 1.047 -5.307 1.00 0.00 C ATOM 363 CD1 TYR A 24 4.532 -0.052 -4.805 1.00 0.00 C ATOM 364 CD2 TYR A 24 5.808 0.988 -6.585 1.00 0.00 C ATOM 365 CE1 TYR A 24 4.393 -1.209 -5.580 1.00 0.00 C ATOM 366 CE2 TYR A 24 5.670 -0.169 -7.361 1.00 0.00 C ATOM 367 CZ TYR A 24 4.962 -1.267 -6.859 1.00 0.00 C ATOM 368 OH TYR A 24 4.823 -2.406 -7.626 1.00 0.00 O ATOM 0 H TYR A 24 5.217 1.561 -1.993 1.00 0.00 H new ATOM 0 HA TYR A 24 7.457 1.752 -4.030 1.00 0.00 H new ATOM 0 HB2 TYR A 24 4.475 2.470 -3.897 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.523 3.164 -5.119 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.093 -0.007 -3.819 1.00 0.00 H new ATOM 0 HD2 TYR A 24 6.353 1.836 -6.973 1.00 0.00 H new ATOM 0 HE1 TYR A 24 3.847 -2.057 -5.192 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.110 -0.214 -8.346 1.00 0.00 H new ATOM 0 HH TYR A 24 5.276 -2.279 -8.486 1.00 0.00 H new ATOM 378 N GLY A 25 7.866 3.550 -1.992 1.00 0.00 N ATOM 379 CA GLY A 25 8.295 4.851 -1.392 1.00 0.00 C ATOM 380 C GLY A 25 9.824 4.925 -1.322 1.00 0.00 C ATOM 381 O GLY A 25 10.444 5.701 -2.027 1.00 0.00 O ATOM 0 H GLY A 25 8.307 2.722 -1.591 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.911 5.679 -1.988 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.873 4.955 -0.393 1.00 0.00 H new ATOM 385 N LEU A 26 10.431 4.130 -0.466 1.00 0.00 N ATOM 386 CA LEU A 26 11.927 4.146 -0.318 1.00 0.00 C ATOM 387 C LEU A 26 12.432 5.571 -0.036 1.00 0.00 C ATOM 388 O LEU A 26 13.534 5.934 -0.405 1.00 0.00 O ATOM 389 CB LEU A 26 12.478 3.630 -1.654 1.00 0.00 C ATOM 390 CG LEU A 26 12.412 2.100 -1.680 1.00 0.00 C ATOM 391 CD1 LEU A 26 12.264 1.619 -3.124 1.00 0.00 C ATOM 392 CD2 LEU A 26 13.698 1.521 -1.081 1.00 0.00 C ATOM 0 H LEU A 26 9.950 3.466 0.141 1.00 0.00 H new ATOM 0 HA LEU A 26 12.255 3.529 0.519 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.901 4.043 -2.481 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.508 3.962 -1.787 1.00 0.00 H new ATOM 0 HG LEU A 26 11.555 1.766 -1.095 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.217 0.530 -3.142 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.349 2.029 -3.552 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.120 1.955 -3.709 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.650 0.432 -1.100 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.555 1.857 -1.665 1.00 0.00 H new ATOM 0 HD23 LEU A 26 13.805 1.862 -0.051 1.00 0.00 H new ATOM 404 N SER A 27 11.631 6.380 0.618 1.00 0.00 N ATOM 405 CA SER A 27 12.053 7.782 0.928 1.00 0.00 C ATOM 406 C SER A 27 13.301 7.794 1.829 1.00 0.00 C ATOM 407 O SER A 27 14.271 8.451 1.507 1.00 0.00 O ATOM 408 CB SER A 27 10.857 8.428 1.640 1.00 0.00 C ATOM 409 OG SER A 27 9.646 8.025 1.006 1.00 0.00 O ATOM 0 H SER A 27 10.700 6.128 0.951 1.00 0.00 H new ATOM 0 HA SER A 27 12.322 8.328 0.024 1.00 0.00 H new ATOM 0 HB2 SER A 27 10.844 8.135 2.690 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.949 9.514 1.614 1.00 0.00 H new ATOM 0 HG SER A 27 8.884 8.438 1.464 1.00 0.00 H new ATOM 415 N PRO A 28 13.251 7.066 2.931 1.00 0.00 N ATOM 416 CA PRO A 28 14.416 7.018 3.858 1.00 0.00 C ATOM 417 C PRO A 28 15.589 6.258 3.225 1.00 0.00 C ATOM 418 O PRO A 28 16.737 6.520 3.525 1.00 0.00 O ATOM 419 CB PRO A 28 13.876 6.280 5.082 1.00 0.00 C ATOM 420 CG PRO A 28 12.735 5.464 4.565 1.00 0.00 C ATOM 421 CD PRO A 28 12.138 6.230 3.415 1.00 0.00 C ATOM 0 HA PRO A 28 14.804 8.007 4.102 1.00 0.00 H new ATOM 0 HB2 PRO A 28 14.642 5.648 5.532 1.00 0.00 H new ATOM 0 HB3 PRO A 28 13.546 6.978 5.851 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.078 4.482 4.239 1.00 0.00 H new ATOM 0 HG3 PRO A 28 11.993 5.299 5.346 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.773 5.561 2.636 1.00 0.00 H new ATOM 0 HD3 PRO A 28 11.292 6.838 3.736 1.00 0.00 H new ATOM 429 N ALA A 29 15.304 5.326 2.349 1.00 0.00 N ATOM 430 CA ALA A 29 16.399 4.550 1.686 1.00 0.00 C ATOM 431 C ALA A 29 17.291 5.484 0.856 1.00 0.00 C ATOM 432 O ALA A 29 18.490 5.307 0.793 1.00 0.00 O ATOM 433 CB ALA A 29 15.687 3.543 0.779 1.00 0.00 C ATOM 0 H ALA A 29 14.359 5.068 2.064 1.00 0.00 H new ATOM 0 HA ALA A 29 17.046 4.057 2.412 1.00 0.00 H new ATOM 0 HB1 ALA A 29 16.427 2.936 0.258 1.00 0.00 H new ATOM 0 HB2 ALA A 29 15.048 2.898 1.382 1.00 0.00 H new ATOM 0 HB3 ALA A 29 15.078 4.077 0.050 1.00 0.00 H new ATOM 439 N ILE A 30 16.714 6.479 0.224 1.00 0.00 N ATOM 440 CA ILE A 30 17.532 7.427 -0.598 1.00 0.00 C ATOM 441 C ILE A 30 17.960 8.632 0.251 1.00 0.00 C ATOM 442 O ILE A 30 19.051 9.150 0.100 1.00 0.00 O ATOM 443 CB ILE A 30 16.607 7.864 -1.744 1.00 0.00 C ATOM 444 CG1 ILE A 30 16.284 6.658 -2.633 1.00 0.00 C ATOM 445 CG2 ILE A 30 17.298 8.940 -2.588 1.00 0.00 C ATOM 446 CD1 ILE A 30 14.943 6.883 -3.333 1.00 0.00 C ATOM 0 H ILE A 30 15.713 6.675 0.242 1.00 0.00 H new ATOM 0 HA ILE A 30 18.447 6.968 -0.972 1.00 0.00 H new ATOM 0 HB ILE A 30 15.686 8.268 -1.323 1.00 0.00 H new ATOM 0 HG12 ILE A 30 17.073 6.516 -3.372 1.00 0.00 H new ATOM 0 HG13 ILE A 30 16.244 5.750 -2.031 1.00 0.00 H new ATOM 0 HG21 ILE A 30 16.637 9.246 -3.399 1.00 0.00 H new ATOM 0 HG22 ILE A 30 17.527 9.802 -1.962 1.00 0.00 H new ATOM 0 HG23 ILE A 30 18.222 8.538 -3.004 1.00 0.00 H new ATOM 0 HD11 ILE A 30 14.714 6.025 -3.965 1.00 0.00 H new ATOM 0 HD12 ILE A 30 14.158 7.003 -2.586 1.00 0.00 H new ATOM 0 HD13 ILE A 30 15.000 7.781 -3.948 1.00 0.00 H new ATOM 458 N THR A 31 17.108 9.077 1.137 1.00 0.00 N ATOM 459 CA THR A 31 17.453 10.251 2.002 1.00 0.00 C ATOM 460 C THR A 31 18.568 9.880 2.991 1.00 0.00 C ATOM 461 O THR A 31 19.463 10.663 3.242 1.00 0.00 O ATOM 462 CB THR A 31 16.159 10.599 2.748 1.00 0.00 C ATOM 463 OG1 THR A 31 15.140 10.914 1.807 1.00 0.00 O ATOM 464 CG2 THR A 31 16.394 11.805 3.661 1.00 0.00 C ATOM 0 H THR A 31 16.184 8.678 1.302 1.00 0.00 H new ATOM 0 HA THR A 31 17.821 11.094 1.418 1.00 0.00 H new ATOM 0 HB THR A 31 15.852 9.744 3.351 1.00 0.00 H new ATOM 0 HG1 THR A 31 14.712 10.088 1.500 1.00 0.00 H new ATOM 0 HG21 THR A 31 15.471 12.047 4.188 1.00 0.00 H new ATOM 0 HG22 THR A 31 17.174 11.567 4.385 1.00 0.00 H new ATOM 0 HG23 THR A 31 16.705 12.660 3.061 1.00 0.00 H new ATOM 472 N LYS A 32 18.527 8.693 3.546 1.00 0.00 N ATOM 473 CA LYS A 32 19.595 8.278 4.511 1.00 0.00 C ATOM 474 C LYS A 32 20.802 7.676 3.767 1.00 0.00 C ATOM 475 O LYS A 32 21.603 6.969 4.349 1.00 0.00 O ATOM 476 CB LYS A 32 18.934 7.226 5.407 1.00 0.00 C ATOM 477 CG LYS A 32 19.526 7.302 6.816 1.00 0.00 C ATOM 478 CD LYS A 32 18.447 6.949 7.842 1.00 0.00 C ATOM 479 CE LYS A 32 19.106 6.510 9.154 1.00 0.00 C ATOM 480 NZ LYS A 32 18.313 5.335 9.617 1.00 0.00 N ATOM 0 H LYS A 32 17.803 7.995 3.374 1.00 0.00 H new ATOM 0 HA LYS A 32 19.976 9.123 5.084 1.00 0.00 H new ATOM 0 HB2 LYS A 32 17.857 7.392 5.445 1.00 0.00 H new ATOM 0 HB3 LYS A 32 19.089 6.231 4.990 1.00 0.00 H new ATOM 0 HG2 LYS A 32 20.367 6.615 6.906 1.00 0.00 H new ATOM 0 HG3 LYS A 32 19.911 8.304 7.007 1.00 0.00 H new ATOM 0 HD2 LYS A 32 17.803 7.811 8.018 1.00 0.00 H new ATOM 0 HD3 LYS A 32 17.813 6.150 7.457 1.00 0.00 H new ATOM 0 HE2 LYS A 32 20.151 6.243 8.999 1.00 0.00 H new ATOM 0 HE3 LYS A 32 19.088 7.312 9.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 18.707 4.981 10.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 17.324 5.620 9.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 18.354 4.584 8.899 1.00 0.00 H new ATOM 494 N TYR A 33 20.941 7.954 2.492 1.00 0.00 N ATOM 495 CA TYR A 33 22.095 7.403 1.717 1.00 0.00 C ATOM 496 C TYR A 33 23.006 8.535 1.212 1.00 0.00 C ATOM 497 O TYR A 33 24.143 8.299 0.852 1.00 0.00 O ATOM 498 CB TYR A 33 21.462 6.657 0.539 1.00 0.00 C ATOM 499 CG TYR A 33 22.039 5.265 0.455 1.00 0.00 C ATOM 500 CD1 TYR A 33 21.489 4.231 1.223 1.00 0.00 C ATOM 501 CD2 TYR A 33 23.125 5.007 -0.391 1.00 0.00 C ATOM 502 CE1 TYR A 33 22.025 2.940 1.145 1.00 0.00 C ATOM 503 CE2 TYR A 33 23.661 3.717 -0.468 1.00 0.00 C ATOM 504 CZ TYR A 33 23.111 2.683 0.299 1.00 0.00 C ATOM 505 OH TYR A 33 23.639 1.411 0.223 1.00 0.00 O ATOM 0 H TYR A 33 20.302 8.540 1.955 1.00 0.00 H new ATOM 0 HA TYR A 33 22.720 6.752 2.328 1.00 0.00 H new ATOM 0 HB2 TYR A 33 20.381 6.607 0.666 1.00 0.00 H new ATOM 0 HB3 TYR A 33 21.649 7.196 -0.390 1.00 0.00 H new ATOM 0 HD1 TYR A 33 20.651 4.430 1.875 1.00 0.00 H new ATOM 0 HD2 TYR A 33 23.549 5.804 -0.984 1.00 0.00 H new ATOM 0 HE1 TYR A 33 21.601 2.142 1.737 1.00 0.00 H new ATOM 0 HE2 TYR A 33 24.499 3.519 -1.119 1.00 0.00 H new ATOM 0 HH TYR A 33 24.387 1.404 -0.411 1.00 0.00 H new ATOM 515 N VAL A 34 22.521 9.757 1.175 1.00 0.00 N ATOM 516 CA VAL A 34 23.369 10.889 0.688 1.00 0.00 C ATOM 517 C VAL A 34 23.501 11.962 1.790 1.00 0.00 C ATOM 518 O VAL A 34 24.231 11.772 2.743 1.00 0.00 O ATOM 519 CB VAL A 34 22.644 11.426 -0.560 1.00 0.00 C ATOM 520 CG1 VAL A 34 23.510 12.492 -1.242 1.00 0.00 C ATOM 521 CG2 VAL A 34 22.396 10.279 -1.546 1.00 0.00 C ATOM 0 H VAL A 34 21.577 10.016 1.461 1.00 0.00 H new ATOM 0 HA VAL A 34 24.386 10.582 0.443 1.00 0.00 H new ATOM 0 HB VAL A 34 21.693 11.864 -0.258 1.00 0.00 H new ATOM 0 HG11 VAL A 34 22.994 12.870 -2.125 1.00 0.00 H new ATOM 0 HG12 VAL A 34 23.690 13.313 -0.548 1.00 0.00 H new ATOM 0 HG13 VAL A 34 24.462 12.052 -1.539 1.00 0.00 H new ATOM 0 HG21 VAL A 34 21.883 10.662 -2.428 1.00 0.00 H new ATOM 0 HG22 VAL A 34 23.349 9.841 -1.842 1.00 0.00 H new ATOM 0 HG23 VAL A 34 21.779 9.517 -1.070 1.00 0.00 H new ATOM 531 N VAL A 35 22.810 13.082 1.669 1.00 0.00 N ATOM 532 CA VAL A 35 22.905 14.164 2.708 1.00 0.00 C ATOM 533 C VAL A 35 24.379 14.493 2.993 1.00 0.00 C ATOM 534 O VAL A 35 24.886 14.249 4.073 1.00 0.00 O ATOM 535 CB VAL A 35 22.204 13.605 3.956 1.00 0.00 C ATOM 536 CG1 VAL A 35 22.197 14.662 5.064 1.00 0.00 C ATOM 537 CG2 VAL A 35 20.758 13.233 3.611 1.00 0.00 C ATOM 0 H VAL A 35 22.183 13.290 0.891 1.00 0.00 H new ATOM 0 HA VAL A 35 22.436 15.092 2.381 1.00 0.00 H new ATOM 0 HB VAL A 35 22.741 12.720 4.298 1.00 0.00 H new ATOM 0 HG11 VAL A 35 21.699 14.261 5.947 1.00 0.00 H new ATOM 0 HG12 VAL A 35 23.223 14.931 5.317 1.00 0.00 H new ATOM 0 HG13 VAL A 35 21.665 15.548 4.718 1.00 0.00 H new ATOM 0 HG21 VAL A 35 20.263 12.837 4.498 1.00 0.00 H new ATOM 0 HG22 VAL A 35 20.227 14.120 3.264 1.00 0.00 H new ATOM 0 HG23 VAL A 35 20.754 12.478 2.825 1.00 0.00 H new ATOM 547 N ARG A 36 25.066 15.041 2.016 1.00 0.00 N ATOM 548 CA ARG A 36 26.515 15.393 2.186 1.00 0.00 C ATOM 549 C ARG A 36 27.351 14.134 2.487 1.00 0.00 C ATOM 550 O ARG A 36 26.949 13.059 2.064 1.00 0.00 O ATOM 551 CB ARG A 36 26.556 16.385 3.361 1.00 0.00 C ATOM 552 CG ARG A 36 27.416 17.595 2.983 1.00 0.00 C ATOM 553 CD ARG A 36 28.705 17.590 3.809 1.00 0.00 C ATOM 554 NE ARG A 36 29.614 18.545 3.113 1.00 0.00 N ATOM 555 CZ ARG A 36 29.698 19.785 3.520 1.00 0.00 C ATOM 556 NH1 ARG A 36 28.864 20.679 3.060 1.00 0.00 N ATOM 557 NH2 ARG A 36 30.616 20.124 4.387 1.00 0.00 N ATOM 558 OXT ARG A 36 28.386 14.265 3.124 1.00 0.00 O ATOM 0 H ARG A 36 24.680 15.262 1.098 1.00 0.00 H new ATOM 0 HA ARG A 36 26.939 15.828 1.281 1.00 0.00 H new ATOM 0 HB2 ARG A 36 25.546 16.708 3.612 1.00 0.00 H new ATOM 0 HB3 ARG A 36 26.964 15.898 4.247 1.00 0.00 H new ATOM 0 HG2 ARG A 36 27.654 17.566 1.920 1.00 0.00 H new ATOM 0 HG3 ARG A 36 26.862 18.517 3.161 1.00 0.00 H new ATOM 0 HD2 ARG A 36 28.517 17.902 4.836 1.00 0.00 H new ATOM 0 HD3 ARG A 36 29.141 16.592 3.854 1.00 0.00 H new ATOM 0 HE ARG A 36 30.171 18.231 2.318 1.00 0.00 H new ATOM 0 HH11 ARG A 36 28.149 20.409 2.385 1.00 0.00 H new ATOM 0 HH12 ARG A 36 28.928 21.647 3.376 1.00 0.00 H new ATOM 0 HH21 ARG A 36 31.264 19.422 4.744 1.00 0.00 H new ATOM 0 HH22 ARG A 36 30.684 21.090 4.706 1.00 0.00 H new TER 572 ARG A 36