USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=9 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 22 TYR OH : rot -51:sc= 0.0536 USER MOD Set 1.2: A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 21 GLN : amide:sc= 0.235 K(o=0.51,f=-1.7!) USER MOD Set 2.2: A 27 SER OG : rot -150:sc= 0.279 USER MOD Single : A 1 SER N :NH3+ -160:sc= 0.237 (180deg=0.0442) USER MOD Single : A 1 SER OG : rot 42:sc= 0.139 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.197 X(o=-0.2,f=-0.065) USER MOD Single : A 14 HIS : no HD1:sc= -1.22 K(o=-1.2,f=-1.8!) USER MOD Single : A 15 GLN : amide:sc= -0.0914 X(o=-0.091,f=-0.091) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -96:sc= 0.674 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 -28.753 3.483 6.376 1.00 0.00 N ATOM 2 CA SER A 1 -28.288 2.841 5.107 1.00 0.00 C ATOM 3 C SER A 1 -26.759 2.725 5.097 1.00 0.00 C ATOM 4 O SER A 1 -26.054 3.661 5.427 1.00 0.00 O ATOM 5 CB SER A 1 -28.765 3.769 3.984 1.00 0.00 C ATOM 6 OG SER A 1 -28.465 5.120 4.322 1.00 0.00 O ATOM 0 H1 SER A 1 -29.756 3.258 6.532 1.00 0.00 H new ATOM 0 H2 SER A 1 -28.190 3.124 7.173 1.00 0.00 H new ATOM 0 H3 SER A 1 -28.636 4.514 6.306 1.00 0.00 H new ATOM 0 HA SER A 1 -28.683 1.832 4.992 1.00 0.00 H new ATOM 0 HB2 SER A 1 -28.279 3.501 3.046 1.00 0.00 H new ATOM 0 HB3 SER A 1 -29.838 3.651 3.832 1.00 0.00 H new ATOM 0 HG SER A 1 -27.570 5.167 4.719 1.00 0.00 H new ATOM 11 N ASP A 2 -26.243 1.580 4.723 1.00 0.00 N ATOM 12 CA ASP A 2 -24.759 1.395 4.692 1.00 0.00 C ATOM 13 C ASP A 2 -24.197 1.833 3.335 1.00 0.00 C ATOM 14 O ASP A 2 -23.949 1.026 2.460 1.00 0.00 O ATOM 15 CB ASP A 2 -24.534 -0.101 4.915 1.00 0.00 C ATOM 16 CG ASP A 2 -24.517 -0.398 6.416 1.00 0.00 C ATOM 17 OD1 ASP A 2 -25.587 -0.569 6.978 1.00 0.00 O ATOM 18 OD2 ASP A 2 -23.436 -0.445 6.977 1.00 0.00 O ATOM 0 H ASP A 2 -26.786 0.765 4.438 1.00 0.00 H new ATOM 0 HA ASP A 2 -24.255 1.995 5.450 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -25.324 -0.674 4.429 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -23.592 -0.409 4.462 1.00 0.00 H new ATOM 23 N LEU A 3 -23.996 3.113 3.161 1.00 0.00 N ATOM 24 CA LEU A 3 -23.447 3.628 1.866 1.00 0.00 C ATOM 25 C LEU A 3 -21.924 3.406 1.797 1.00 0.00 C ATOM 26 O LEU A 3 -21.444 2.794 0.862 1.00 0.00 O ATOM 27 CB LEU A 3 -23.784 5.124 1.841 1.00 0.00 C ATOM 28 CG LEU A 3 -24.638 5.437 0.610 1.00 0.00 C ATOM 29 CD1 LEU A 3 -25.312 6.799 0.786 1.00 0.00 C ATOM 30 CD2 LEU A 3 -23.747 5.468 -0.635 1.00 0.00 C ATOM 0 H LEU A 3 -24.189 3.829 3.862 1.00 0.00 H new ATOM 0 HA LEU A 3 -23.876 3.108 1.009 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -24.320 5.402 2.748 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -22.867 5.713 1.820 1.00 0.00 H new ATOM 0 HG LEU A 3 -25.401 4.667 0.494 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -25.920 7.020 -0.091 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -25.947 6.779 1.672 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -24.550 7.570 0.903 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -24.355 5.691 -1.512 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -22.984 6.237 -0.517 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -23.267 4.498 -0.763 1.00 0.00 H new ATOM 42 N PRO A 4 -21.207 3.903 2.789 1.00 0.00 N ATOM 43 CA PRO A 4 -19.729 3.731 2.811 1.00 0.00 C ATOM 44 C PRO A 4 -19.362 2.273 3.119 1.00 0.00 C ATOM 45 O PRO A 4 -18.346 1.774 2.674 1.00 0.00 O ATOM 46 CB PRO A 4 -19.270 4.667 3.926 1.00 0.00 C ATOM 47 CG PRO A 4 -20.457 4.814 4.822 1.00 0.00 C ATOM 48 CD PRO A 4 -21.684 4.653 3.963 1.00 0.00 C ATOM 0 HA PRO A 4 -19.257 3.962 1.856 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -18.418 4.251 4.464 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -18.955 5.631 3.527 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -20.439 4.063 5.612 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -20.453 5.789 5.309 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -22.470 4.111 4.489 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -22.099 5.619 3.677 1.00 0.00 H new ATOM 56 N ALA A 5 -20.190 1.588 3.866 1.00 0.00 N ATOM 57 CA ALA A 5 -19.907 0.158 4.194 1.00 0.00 C ATOM 58 C ALA A 5 -20.861 -0.757 3.412 1.00 0.00 C ATOM 59 O ALA A 5 -21.285 -1.787 3.899 1.00 0.00 O ATOM 60 CB ALA A 5 -20.158 0.042 5.698 1.00 0.00 C ATOM 0 H ALA A 5 -21.053 1.959 4.264 1.00 0.00 H new ATOM 0 HA ALA A 5 -18.892 -0.139 3.929 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -19.971 -0.982 6.020 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -19.489 0.718 6.232 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -21.192 0.308 5.916 1.00 0.00 H new ATOM 66 N LEU A 6 -21.199 -0.382 2.200 1.00 0.00 N ATOM 67 CA LEU A 6 -22.127 -1.219 1.377 1.00 0.00 C ATOM 68 C LEU A 6 -21.422 -2.495 0.900 1.00 0.00 C ATOM 69 O LEU A 6 -21.938 -3.586 1.047 1.00 0.00 O ATOM 70 CB LEU A 6 -22.510 -0.335 0.184 1.00 0.00 C ATOM 71 CG LEU A 6 -23.796 -0.864 -0.460 1.00 0.00 C ATOM 72 CD1 LEU A 6 -24.741 0.304 -0.755 1.00 0.00 C ATOM 73 CD2 LEU A 6 -23.452 -1.583 -1.767 1.00 0.00 C ATOM 0 H LEU A 6 -20.871 0.470 1.746 1.00 0.00 H new ATOM 0 HA LEU A 6 -23.001 -1.539 1.944 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -22.654 0.694 0.513 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -21.702 -0.326 -0.548 1.00 0.00 H new ATOM 0 HG LEU A 6 -24.283 -1.560 0.223 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -25.655 -0.074 -1.213 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -24.986 0.817 0.175 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -24.255 1.002 -1.437 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -24.366 -1.960 -2.226 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -22.964 -0.886 -2.448 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -22.781 -2.416 -1.558 1.00 0.00 H new ATOM 85 N SER A 7 -20.250 -2.367 0.325 1.00 0.00 N ATOM 86 CA SER A 7 -19.517 -3.576 -0.167 1.00 0.00 C ATOM 87 C SER A 7 -18.018 -3.478 0.155 1.00 0.00 C ATOM 88 O SER A 7 -17.188 -3.966 -0.589 1.00 0.00 O ATOM 89 CB SER A 7 -19.743 -3.580 -1.682 1.00 0.00 C ATOM 90 OG SER A 7 -19.239 -2.371 -2.240 1.00 0.00 O ATOM 0 H SER A 7 -19.770 -1.479 0.175 1.00 0.00 H new ATOM 0 HA SER A 7 -19.873 -4.490 0.307 1.00 0.00 H new ATOM 0 HB2 SER A 7 -19.243 -4.437 -2.133 1.00 0.00 H new ATOM 0 HB3 SER A 7 -20.806 -3.679 -1.902 1.00 0.00 H new ATOM 0 HG SER A 7 -19.382 -2.374 -3.210 1.00 0.00 H new ATOM 96 N THR A 8 -17.665 -2.853 1.260 1.00 0.00 N ATOM 97 CA THR A 8 -16.216 -2.718 1.635 1.00 0.00 C ATOM 98 C THR A 8 -15.422 -2.104 0.468 1.00 0.00 C ATOM 99 O THR A 8 -14.490 -2.698 -0.043 1.00 0.00 O ATOM 100 CB THR A 8 -15.731 -4.148 1.940 1.00 0.00 C ATOM 101 OG1 THR A 8 -16.695 -4.824 2.740 1.00 0.00 O ATOM 102 CG2 THR A 8 -14.401 -4.090 2.693 1.00 0.00 C ATOM 0 H THR A 8 -18.320 -2.431 1.918 1.00 0.00 H new ATOM 0 HA THR A 8 -16.074 -2.061 2.494 1.00 0.00 H new ATOM 0 HB THR A 8 -15.597 -4.686 1.002 1.00 0.00 H new ATOM 0 HG1 THR A 8 -16.383 -5.733 2.930 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.060 -5.103 2.908 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.658 -3.579 2.080 1.00 0.00 H new ATOM 0 HG23 THR A 8 -14.536 -3.547 3.628 1.00 0.00 H new ATOM 110 N GLY A 9 -15.796 -0.923 0.041 1.00 0.00 N ATOM 111 CA GLY A 9 -15.077 -0.268 -1.095 1.00 0.00 C ATOM 112 C GLY A 9 -14.242 0.901 -0.573 1.00 0.00 C ATOM 113 O GLY A 9 -13.029 0.898 -0.674 1.00 0.00 O ATOM 0 H GLY A 9 -16.569 -0.384 0.431 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.434 -0.991 -1.596 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.794 0.087 -1.835 1.00 0.00 H new ATOM 117 N LEU A 10 -14.882 1.902 -0.014 1.00 0.00 N ATOM 118 CA LEU A 10 -14.126 3.082 0.521 1.00 0.00 C ATOM 119 C LEU A 10 -13.164 2.639 1.629 1.00 0.00 C ATOM 120 O LEU A 10 -12.003 3.003 1.628 1.00 0.00 O ATOM 121 CB LEU A 10 -15.196 4.032 1.080 1.00 0.00 C ATOM 122 CG LEU A 10 -14.882 5.480 0.679 1.00 0.00 C ATOM 123 CD1 LEU A 10 -13.532 5.901 1.266 1.00 0.00 C ATOM 124 CD2 LEU A 10 -14.833 5.598 -0.849 1.00 0.00 C ATOM 0 H LEU A 10 -15.895 1.953 0.095 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.522 3.564 -0.248 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -16.178 3.747 0.703 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -15.235 3.948 2.166 1.00 0.00 H new ATOM 0 HG LEU A 10 -15.664 6.132 1.067 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -13.315 6.930 0.978 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -13.569 5.829 2.353 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -12.749 5.245 0.886 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -14.610 6.628 -1.127 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -14.057 4.940 -1.240 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -15.797 5.310 -1.267 1.00 0.00 H new ATOM 136 N LEU A 11 -13.635 1.846 2.565 1.00 0.00 N ATOM 137 CA LEU A 11 -12.743 1.364 3.666 1.00 0.00 C ATOM 138 C LEU A 11 -11.550 0.607 3.070 1.00 0.00 C ATOM 139 O LEU A 11 -10.413 0.824 3.449 1.00 0.00 O ATOM 140 CB LEU A 11 -13.612 0.425 4.512 1.00 0.00 C ATOM 141 CG LEU A 11 -12.884 0.082 5.815 1.00 0.00 C ATOM 142 CD1 LEU A 11 -13.876 0.107 6.980 1.00 0.00 C ATOM 143 CD2 LEU A 11 -12.267 -1.315 5.706 1.00 0.00 C ATOM 0 H LEU A 11 -14.598 1.513 2.612 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.342 2.182 4.264 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.568 0.899 4.732 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -13.829 -0.486 3.955 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.097 0.816 5.990 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.356 -0.137 7.906 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -14.316 1.101 7.062 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.664 -0.625 6.803 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.749 -1.558 6.634 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -13.054 -2.048 5.527 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.558 -1.336 4.879 1.00 0.00 H new ATOM 155 N HIS A 12 -11.806 -0.267 2.125 1.00 0.00 N ATOM 156 CA HIS A 12 -10.695 -1.031 1.481 1.00 0.00 C ATOM 157 C HIS A 12 -9.823 -0.084 0.645 1.00 0.00 C ATOM 158 O HIS A 12 -8.629 -0.276 0.525 1.00 0.00 O ATOM 159 CB HIS A 12 -11.388 -2.063 0.583 1.00 0.00 C ATOM 160 CG HIS A 12 -10.474 -3.236 0.353 1.00 0.00 C ATOM 161 ND1 HIS A 12 -10.570 -4.033 -0.777 1.00 0.00 N ATOM 162 CD2 HIS A 12 -9.448 -3.764 1.098 1.00 0.00 C ATOM 163 CE1 HIS A 12 -9.626 -4.988 -0.681 1.00 0.00 C ATOM 164 NE2 HIS A 12 -8.914 -4.870 0.442 1.00 0.00 N ATOM 0 H HIS A 12 -12.739 -0.483 1.773 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.040 -1.506 2.211 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.315 -2.399 1.048 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.656 -1.607 -0.370 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -9.107 -3.380 2.048 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.464 -5.756 -1.423 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.144 -5.463 0.753 1.00 0.00 H new ATOM 172 N LEU A 13 -10.416 0.941 0.077 1.00 0.00 N ATOM 173 CA LEU A 13 -9.631 1.916 -0.745 1.00 0.00 C ATOM 174 C LEU A 13 -8.561 2.588 0.121 1.00 0.00 C ATOM 175 O LEU A 13 -7.425 2.731 -0.287 1.00 0.00 O ATOM 176 CB LEU A 13 -10.656 2.948 -1.239 1.00 0.00 C ATOM 177 CG LEU A 13 -10.537 3.123 -2.758 1.00 0.00 C ATOM 178 CD1 LEU A 13 -9.146 3.655 -3.111 1.00 0.00 C ATOM 179 CD2 LEU A 13 -10.760 1.775 -3.452 1.00 0.00 C ATOM 0 H LEU A 13 -11.413 1.144 0.148 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.115 1.435 -1.575 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.664 2.624 -0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.491 3.903 -0.741 1.00 0.00 H new ATOM 0 HG LEU A 13 -11.291 3.834 -3.096 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.067 3.778 -4.191 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.990 4.618 -2.624 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -8.389 2.949 -2.769 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.675 1.903 -4.531 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -10.010 1.062 -3.111 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -11.754 1.400 -3.208 1.00 0.00 H new ATOM 191 N HIS A 14 -8.915 2.991 1.321 1.00 0.00 N ATOM 192 CA HIS A 14 -7.914 3.642 2.224 1.00 0.00 C ATOM 193 C HIS A 14 -6.772 2.660 2.513 1.00 0.00 C ATOM 194 O HIS A 14 -5.618 2.954 2.271 1.00 0.00 O ATOM 195 CB HIS A 14 -8.692 3.988 3.506 1.00 0.00 C ATOM 196 CG HIS A 14 -7.753 4.039 4.688 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.797 3.099 5.706 1.00 0.00 N ATOM 198 CD2 HIS A 14 -6.740 4.905 5.024 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.840 3.419 6.596 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.167 4.511 6.229 1.00 0.00 N ATOM 0 H HIS A 14 -9.852 2.897 1.712 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.464 4.533 1.786 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.193 4.949 3.388 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.469 3.243 3.681 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.435 5.761 4.441 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.641 2.860 7.498 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.398 4.960 6.725 1.00 0.00 H new ATOM 208 N GLN A 15 -7.092 1.493 3.021 1.00 0.00 N ATOM 209 CA GLN A 15 -6.031 0.481 3.324 1.00 0.00 C ATOM 210 C GLN A 15 -5.251 0.129 2.049 1.00 0.00 C ATOM 211 O GLN A 15 -4.053 -0.058 2.082 1.00 0.00 O ATOM 212 CB GLN A 15 -6.783 -0.747 3.856 1.00 0.00 C ATOM 213 CG GLN A 15 -6.072 -1.289 5.101 1.00 0.00 C ATOM 214 CD GLN A 15 -6.232 -0.301 6.262 1.00 0.00 C ATOM 215 OE1 GLN A 15 -7.329 -0.069 6.733 1.00 0.00 O ATOM 216 NE2 GLN A 15 -5.176 0.293 6.748 1.00 0.00 N ATOM 0 H GLN A 15 -8.044 1.198 3.239 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.304 0.853 4.046 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.811 -0.478 4.100 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.829 -1.518 3.087 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.489 -2.258 5.376 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.015 -1.446 4.888 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.255 0.099 6.354 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.272 0.951 7.522 1.00 0.00 H new ATOM 225 N ASN A 16 -5.928 0.050 0.928 1.00 0.00 N ATOM 226 CA ASN A 16 -5.236 -0.281 -0.358 1.00 0.00 C ATOM 227 C ASN A 16 -4.220 0.812 -0.717 1.00 0.00 C ATOM 228 O ASN A 16 -3.095 0.526 -1.081 1.00 0.00 O ATOM 229 CB ASN A 16 -6.353 -0.346 -1.404 1.00 0.00 C ATOM 230 CG ASN A 16 -5.781 -0.831 -2.736 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.598 -2.016 -2.934 1.00 0.00 O ATOM 232 ND2 ASN A 16 -5.489 0.037 -3.665 1.00 0.00 N ATOM 0 H ASN A 16 -6.934 0.201 0.848 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.680 -1.217 -0.297 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.141 -1.020 -1.068 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.807 0.637 -1.528 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.107 -0.279 -4.557 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.642 1.032 -3.500 1.00 0.00 H new ATOM 239 N ILE A 17 -4.604 2.062 -0.612 1.00 0.00 N ATOM 240 CA ILE A 17 -3.655 3.174 -0.939 1.00 0.00 C ATOM 241 C ILE A 17 -2.597 3.304 0.169 1.00 0.00 C ATOM 242 O ILE A 17 -1.461 3.656 -0.088 1.00 0.00 O ATOM 243 CB ILE A 17 -4.520 4.442 -1.017 1.00 0.00 C ATOM 244 CG1 ILE A 17 -5.427 4.379 -2.256 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.623 5.683 -1.103 1.00 0.00 C ATOM 246 CD1 ILE A 17 -4.577 4.353 -3.532 1.00 0.00 C ATOM 0 H ILE A 17 -5.533 2.360 -0.314 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.121 2.998 -1.873 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.136 4.505 -0.120 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.056 3.490 -2.211 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.094 5.241 -2.272 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.244 6.577 -1.158 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.989 5.735 -0.218 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.998 5.619 -1.994 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.230 4.308 -4.403 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.967 5.255 -3.581 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.929 3.477 -3.519 1.00 0.00 H new ATOM 258 N VAL A 18 -2.961 3.017 1.393 1.00 0.00 N ATOM 259 CA VAL A 18 -1.978 3.117 2.518 1.00 0.00 C ATOM 260 C VAL A 18 -0.996 1.934 2.483 1.00 0.00 C ATOM 261 O VAL A 18 0.068 1.990 3.071 1.00 0.00 O ATOM 262 CB VAL A 18 -2.831 3.102 3.796 1.00 0.00 C ATOM 263 CG1 VAL A 18 -1.942 2.923 5.027 1.00 0.00 C ATOM 264 CG2 VAL A 18 -3.582 4.430 3.917 1.00 0.00 C ATOM 0 H VAL A 18 -3.898 2.717 1.664 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.368 4.018 2.457 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.536 2.272 3.739 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.561 2.914 5.924 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.400 1.980 4.951 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.230 3.747 5.085 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.189 4.424 4.823 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.866 5.250 3.966 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.227 4.563 3.049 1.00 0.00 H new ATOM 274 N ASP A 19 -1.336 0.873 1.790 1.00 0.00 N ATOM 275 CA ASP A 19 -0.409 -0.299 1.710 1.00 0.00 C ATOM 276 C ASP A 19 0.310 -0.335 0.350 1.00 0.00 C ATOM 277 O ASP A 19 0.831 -1.357 -0.055 1.00 0.00 O ATOM 278 CB ASP A 19 -1.293 -1.539 1.883 1.00 0.00 C ATOM 279 CG ASP A 19 -1.026 -2.171 3.251 1.00 0.00 C ATOM 280 OD1 ASP A 19 -1.612 -1.713 4.218 1.00 0.00 O ATOM 281 OD2 ASP A 19 -0.238 -3.102 3.309 1.00 0.00 O ATOM 0 H ASP A 19 -2.212 0.769 1.278 1.00 0.00 H new ATOM 0 HA ASP A 19 0.367 -0.247 2.474 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.344 -1.264 1.797 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.086 -2.259 1.091 1.00 0.00 H new ATOM 286 N VAL A 20 0.356 0.768 -0.358 1.00 0.00 N ATOM 287 CA VAL A 20 1.056 0.775 -1.679 1.00 0.00 C ATOM 288 C VAL A 20 2.271 1.713 -1.643 1.00 0.00 C ATOM 289 O VAL A 20 3.290 1.437 -2.246 1.00 0.00 O ATOM 290 CB VAL A 20 0.006 1.239 -2.700 1.00 0.00 C ATOM 291 CG1 VAL A 20 -0.068 2.769 -2.739 1.00 0.00 C ATOM 292 CG2 VAL A 20 0.391 0.714 -4.085 1.00 0.00 C ATOM 0 H VAL A 20 -0.058 1.658 -0.080 1.00 0.00 H new ATOM 0 HA VAL A 20 1.446 -0.208 -1.942 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.969 0.850 -2.408 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.817 3.079 -3.468 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.343 3.145 -1.754 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.904 3.173 -3.023 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.349 1.039 -4.816 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.370 1.104 -4.363 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.427 -0.375 -4.064 1.00 0.00 H new ATOM 302 N GLN A 21 2.176 2.811 -0.935 1.00 0.00 N ATOM 303 CA GLN A 21 3.329 3.760 -0.855 1.00 0.00 C ATOM 304 C GLN A 21 4.316 3.298 0.224 1.00 0.00 C ATOM 305 O GLN A 21 5.514 3.449 0.079 1.00 0.00 O ATOM 306 CB GLN A 21 2.721 5.117 -0.484 1.00 0.00 C ATOM 307 CG GLN A 21 3.044 6.142 -1.575 1.00 0.00 C ATOM 308 CD GLN A 21 4.497 6.606 -1.433 1.00 0.00 C ATOM 309 OE1 GLN A 21 4.853 7.235 -0.455 1.00 0.00 O ATOM 310 NE2 GLN A 21 5.359 6.324 -2.372 1.00 0.00 N ATOM 0 H GLN A 21 1.349 3.091 -0.408 1.00 0.00 H new ATOM 0 HA GLN A 21 3.880 3.813 -1.794 1.00 0.00 H new ATOM 0 HB2 GLN A 21 1.641 5.023 -0.368 1.00 0.00 H new ATOM 0 HB3 GLN A 21 3.117 5.454 0.474 1.00 0.00 H new ATOM 0 HG2 GLN A 21 2.887 5.701 -2.560 1.00 0.00 H new ATOM 0 HG3 GLN A 21 2.370 6.995 -1.497 1.00 0.00 H new ATOM 0 HE21 GLN A 21 5.064 5.797 -3.194 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.328 6.631 -2.284 1.00 0.00 H new ATOM 319 N TYR A 22 3.823 2.730 1.300 1.00 0.00 N ATOM 320 CA TYR A 22 4.738 2.251 2.385 1.00 0.00 C ATOM 321 C TYR A 22 5.631 1.108 1.866 1.00 0.00 C ATOM 322 O TYR A 22 6.717 0.888 2.367 1.00 0.00 O ATOM 323 CB TYR A 22 3.808 1.789 3.526 1.00 0.00 C ATOM 324 CG TYR A 22 3.555 0.298 3.455 1.00 0.00 C ATOM 325 CD1 TYR A 22 2.684 -0.221 2.492 1.00 0.00 C ATOM 326 CD2 TYR A 22 4.187 -0.563 4.361 1.00 0.00 C ATOM 327 CE1 TYR A 22 2.446 -1.599 2.432 1.00 0.00 C ATOM 328 CE2 TYR A 22 3.947 -1.940 4.300 1.00 0.00 C ATOM 329 CZ TYR A 22 3.076 -2.458 3.336 1.00 0.00 C ATOM 330 OH TYR A 22 2.835 -3.816 3.279 1.00 0.00 O ATOM 0 H TYR A 22 2.829 2.578 1.473 1.00 0.00 H new ATOM 0 HA TYR A 22 5.420 3.028 2.731 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.256 2.039 4.488 1.00 0.00 H new ATOM 0 HB3 TYR A 22 2.861 2.325 3.466 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.195 0.442 1.794 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.859 -0.164 5.106 1.00 0.00 H new ATOM 0 HE1 TYR A 22 1.775 -1.999 1.686 1.00 0.00 H new ATOM 0 HE2 TYR A 22 4.435 -2.604 4.998 1.00 0.00 H new ATOM 0 HH TYR A 22 1.868 -3.977 3.273 1.00 0.00 H new ATOM 340 N MET A 23 5.186 0.393 0.858 1.00 0.00 N ATOM 341 CA MET A 23 6.011 -0.721 0.298 1.00 0.00 C ATOM 342 C MET A 23 6.888 -0.218 -0.863 1.00 0.00 C ATOM 343 O MET A 23 7.543 -0.997 -1.529 1.00 0.00 O ATOM 344 CB MET A 23 4.996 -1.755 -0.204 1.00 0.00 C ATOM 345 CG MET A 23 5.376 -3.142 0.319 1.00 0.00 C ATOM 346 SD MET A 23 4.587 -4.409 -0.704 1.00 0.00 S ATOM 347 CE MET A 23 4.814 -5.799 0.433 1.00 0.00 C ATOM 0 H MET A 23 4.286 0.535 0.400 1.00 0.00 H new ATOM 0 HA MET A 23 6.689 -1.139 1.042 1.00 0.00 H new ATOM 0 HB2 MET A 23 3.994 -1.490 0.134 1.00 0.00 H new ATOM 0 HB3 MET A 23 4.975 -1.759 -1.294 1.00 0.00 H new ATOM 0 HG2 MET A 23 6.459 -3.266 0.299 1.00 0.00 H new ATOM 0 HG3 MET A 23 5.062 -3.250 1.357 1.00 0.00 H new ATOM 0 HE1 MET A 23 4.391 -6.702 -0.007 1.00 0.00 H new ATOM 0 HE2 MET A 23 5.878 -5.949 0.617 1.00 0.00 H new ATOM 0 HE3 MET A 23 4.310 -5.584 1.375 1.00 0.00 H new ATOM 357 N TYR A 24 6.915 1.075 -1.107 1.00 0.00 N ATOM 358 CA TYR A 24 7.756 1.617 -2.220 1.00 0.00 C ATOM 359 C TYR A 24 9.096 2.132 -1.672 1.00 0.00 C ATOM 360 O TYR A 24 9.593 3.164 -2.085 1.00 0.00 O ATOM 361 CB TYR A 24 6.932 2.765 -2.818 1.00 0.00 C ATOM 362 CG TYR A 24 6.168 2.277 -4.031 1.00 0.00 C ATOM 363 CD1 TYR A 24 5.495 1.048 -3.994 1.00 0.00 C ATOM 364 CD2 TYR A 24 6.130 3.059 -5.192 1.00 0.00 C ATOM 365 CE1 TYR A 24 4.784 0.604 -5.116 1.00 0.00 C ATOM 366 CE2 TYR A 24 5.421 2.613 -6.315 1.00 0.00 C ATOM 367 CZ TYR A 24 4.748 1.386 -6.275 1.00 0.00 C ATOM 368 OH TYR A 24 4.049 0.948 -7.381 1.00 0.00 O ATOM 0 H TYR A 24 6.390 1.775 -0.582 1.00 0.00 H new ATOM 0 HA TYR A 24 7.994 0.859 -2.967 1.00 0.00 H new ATOM 0 HB2 TYR A 24 6.238 3.152 -2.072 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.590 3.588 -3.099 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.525 0.443 -3.100 1.00 0.00 H new ATOM 0 HD2 TYR A 24 6.648 4.006 -5.222 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.264 -0.342 -5.086 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.394 3.215 -7.211 1.00 0.00 H new ATOM 0 HH TYR A 24 4.125 1.610 -8.099 1.00 0.00 H new ATOM 378 N GLY A 25 9.683 1.415 -0.742 1.00 0.00 N ATOM 379 CA GLY A 25 10.990 1.847 -0.157 1.00 0.00 C ATOM 380 C GLY A 25 10.807 3.122 0.678 1.00 0.00 C ATOM 381 O GLY A 25 11.749 3.863 0.890 1.00 0.00 O ATOM 0 H GLY A 25 9.310 0.545 -0.362 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.397 1.051 0.467 1.00 0.00 H new ATOM 0 HA3 GLY A 25 11.711 2.027 -0.954 1.00 0.00 H new ATOM 385 N LEU A 26 9.604 3.378 1.153 1.00 0.00 N ATOM 386 CA LEU A 26 9.346 4.603 1.977 1.00 0.00 C ATOM 387 C LEU A 26 9.931 5.844 1.286 1.00 0.00 C ATOM 388 O LEU A 26 10.894 6.429 1.746 1.00 0.00 O ATOM 389 CB LEU A 26 10.033 4.345 3.324 1.00 0.00 C ATOM 390 CG LEU A 26 9.489 3.056 3.952 1.00 0.00 C ATOM 391 CD1 LEU A 26 10.245 2.759 5.249 1.00 0.00 C ATOM 392 CD2 LEU A 26 7.998 3.222 4.263 1.00 0.00 C ATOM 0 H LEU A 26 8.788 2.785 1.002 1.00 0.00 H new ATOM 0 HA LEU A 26 8.280 4.792 2.106 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.111 4.263 3.182 1.00 0.00 H new ATOM 0 HB3 LEU A 26 9.863 5.186 3.996 1.00 0.00 H new ATOM 0 HG LEU A 26 9.625 2.232 3.252 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.857 1.843 5.694 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.306 2.636 5.032 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.111 3.586 5.946 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.615 2.304 4.709 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.862 4.049 4.960 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.455 3.431 3.341 1.00 0.00 H new ATOM 404 N SER A 27 9.352 6.237 0.179 1.00 0.00 N ATOM 405 CA SER A 27 9.858 7.433 -0.572 1.00 0.00 C ATOM 406 C SER A 27 9.980 8.667 0.344 1.00 0.00 C ATOM 407 O SER A 27 11.010 9.310 0.353 1.00 0.00 O ATOM 408 CB SER A 27 8.834 7.689 -1.684 1.00 0.00 C ATOM 409 OG SER A 27 8.457 6.454 -2.282 1.00 0.00 O ATOM 0 H SER A 27 8.544 5.778 -0.242 1.00 0.00 H new ATOM 0 HA SER A 27 10.856 7.250 -0.970 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.956 8.189 -1.275 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.258 8.354 -2.436 1.00 0.00 H new ATOM 0 HG SER A 27 8.220 6.604 -3.221 1.00 0.00 H new ATOM 415 N PRO A 28 8.930 8.969 1.088 1.00 0.00 N ATOM 416 CA PRO A 28 8.963 10.150 1.998 1.00 0.00 C ATOM 417 C PRO A 28 9.906 9.919 3.193 1.00 0.00 C ATOM 418 O PRO A 28 10.240 10.844 3.909 1.00 0.00 O ATOM 419 CB PRO A 28 7.514 10.289 2.462 1.00 0.00 C ATOM 420 CG PRO A 28 6.929 8.923 2.315 1.00 0.00 C ATOM 421 CD PRO A 28 7.638 8.264 1.160 1.00 0.00 C ATOM 0 HA PRO A 28 9.340 11.045 1.504 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.462 10.632 3.495 1.00 0.00 H new ATOM 0 HB3 PRO A 28 6.974 11.017 1.857 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.062 8.346 3.230 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.857 8.980 2.128 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.775 7.196 1.332 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.074 8.368 0.233 1.00 0.00 H new ATOM 429 N ALA A 29 10.338 8.702 3.408 1.00 0.00 N ATOM 430 CA ALA A 29 11.262 8.419 4.548 1.00 0.00 C ATOM 431 C ALA A 29 12.711 8.350 4.052 1.00 0.00 C ATOM 432 O ALA A 29 13.614 8.853 4.693 1.00 0.00 O ATOM 433 CB ALA A 29 10.816 7.063 5.096 1.00 0.00 C ATOM 0 H ALA A 29 10.090 7.891 2.842 1.00 0.00 H new ATOM 0 HA ALA A 29 11.225 9.197 5.311 1.00 0.00 H new ATOM 0 HB1 ALA A 29 11.449 6.785 5.939 1.00 0.00 H new ATOM 0 HB2 ALA A 29 9.779 7.127 5.427 1.00 0.00 H new ATOM 0 HB3 ALA A 29 10.901 6.309 4.314 1.00 0.00 H new ATOM 439 N ILE A 30 12.940 7.729 2.917 1.00 0.00 N ATOM 440 CA ILE A 30 14.334 7.626 2.377 1.00 0.00 C ATOM 441 C ILE A 30 14.841 8.997 1.898 1.00 0.00 C ATOM 442 O ILE A 30 16.032 9.232 1.833 1.00 0.00 O ATOM 443 CB ILE A 30 14.251 6.624 1.213 1.00 0.00 C ATOM 444 CG1 ILE A 30 15.668 6.233 0.778 1.00 0.00 C ATOM 445 CG2 ILE A 30 13.508 7.247 0.024 1.00 0.00 C ATOM 446 CD1 ILE A 30 15.617 4.930 -0.025 1.00 0.00 C ATOM 0 H ILE A 30 12.221 7.289 2.342 1.00 0.00 H new ATOM 0 HA ILE A 30 15.039 7.294 3.139 1.00 0.00 H new ATOM 0 HB ILE A 30 13.707 5.740 1.546 1.00 0.00 H new ATOM 0 HG12 ILE A 30 16.106 7.027 0.174 1.00 0.00 H new ATOM 0 HG13 ILE A 30 16.307 6.108 1.653 1.00 0.00 H new ATOM 0 HG21 ILE A 30 13.457 6.526 -0.792 1.00 0.00 H new ATOM 0 HG22 ILE A 30 12.498 7.521 0.329 1.00 0.00 H new ATOM 0 HG23 ILE A 30 14.040 8.137 -0.311 1.00 0.00 H new ATOM 0 HD11 ILE A 30 16.625 4.653 -0.334 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.196 4.137 0.594 1.00 0.00 H new ATOM 0 HD13 ILE A 30 14.993 5.071 -0.908 1.00 0.00 H new ATOM 458 N THR A 31 13.948 9.900 1.572 1.00 0.00 N ATOM 459 CA THR A 31 14.377 11.259 1.104 1.00 0.00 C ATOM 460 C THR A 31 15.122 11.993 2.225 1.00 0.00 C ATOM 461 O THR A 31 16.177 12.561 2.010 1.00 0.00 O ATOM 462 CB THR A 31 13.082 12.000 0.743 1.00 0.00 C ATOM 463 OG1 THR A 31 12.061 11.663 1.677 1.00 0.00 O ATOM 464 CG2 THR A 31 12.642 11.605 -0.670 1.00 0.00 C ATOM 0 H THR A 31 12.939 9.756 1.609 1.00 0.00 H new ATOM 0 HA THR A 31 15.055 11.201 0.253 1.00 0.00 H new ATOM 0 HB THR A 31 13.259 13.075 0.778 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.508 10.942 1.311 1.00 0.00 H new ATOM 0 HG21 THR A 31 11.722 12.132 -0.925 1.00 0.00 H new ATOM 0 HG22 THR A 31 13.423 11.872 -1.382 1.00 0.00 H new ATOM 0 HG23 THR A 31 12.467 10.530 -0.709 1.00 0.00 H new ATOM 472 N LYS A 32 14.588 11.968 3.422 1.00 0.00 N ATOM 473 CA LYS A 32 15.271 12.650 4.566 1.00 0.00 C ATOM 474 C LYS A 32 16.232 11.676 5.272 1.00 0.00 C ATOM 475 O LYS A 32 16.626 11.893 6.401 1.00 0.00 O ATOM 476 CB LYS A 32 14.143 13.081 5.509 1.00 0.00 C ATOM 477 CG LYS A 32 13.247 14.105 4.803 1.00 0.00 C ATOM 478 CD LYS A 32 12.794 15.173 5.804 1.00 0.00 C ATOM 479 CE LYS A 32 13.183 16.563 5.289 1.00 0.00 C ATOM 480 NZ LYS A 32 12.141 16.917 4.280 1.00 0.00 N ATOM 0 H LYS A 32 13.710 11.505 3.656 1.00 0.00 H new ATOM 0 HA LYS A 32 15.870 13.500 4.240 1.00 0.00 H new ATOM 0 HB2 LYS A 32 13.555 12.214 5.809 1.00 0.00 H new ATOM 0 HB3 LYS A 32 14.561 13.513 6.418 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.789 14.571 3.980 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.379 13.606 4.371 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.715 15.117 5.947 1.00 0.00 H new ATOM 0 HD3 LYS A 32 13.254 14.993 6.776 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.207 17.290 6.101 1.00 0.00 H new ATOM 0 HE3 LYS A 32 14.177 16.552 4.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.345 17.858 3.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.145 16.213 3.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.206 16.928 4.736 1.00 0.00 H new ATOM 494 N TYR A 33 16.611 10.606 4.611 1.00 0.00 N ATOM 495 CA TYR A 33 17.545 9.620 5.232 1.00 0.00 C ATOM 496 C TYR A 33 18.861 9.569 4.444 1.00 0.00 C ATOM 497 O TYR A 33 19.932 9.497 5.017 1.00 0.00 O ATOM 498 CB TYR A 33 16.815 8.279 5.152 1.00 0.00 C ATOM 499 CG TYR A 33 17.354 7.348 6.209 1.00 0.00 C ATOM 500 CD1 TYR A 33 16.882 7.436 7.523 1.00 0.00 C ATOM 501 CD2 TYR A 33 18.327 6.399 5.876 1.00 0.00 C ATOM 502 CE1 TYR A 33 17.382 6.575 8.505 1.00 0.00 C ATOM 503 CE2 TYR A 33 18.827 5.536 6.858 1.00 0.00 C ATOM 504 CZ TYR A 33 18.355 5.624 8.173 1.00 0.00 C ATOM 505 OH TYR A 33 18.848 4.774 9.142 1.00 0.00 O ATOM 0 H TYR A 33 16.310 10.375 3.664 1.00 0.00 H new ATOM 0 HA TYR A 33 17.802 9.882 6.259 1.00 0.00 H new ATOM 0 HB2 TYR A 33 15.744 8.427 5.294 1.00 0.00 H new ATOM 0 HB3 TYR A 33 16.947 7.839 4.163 1.00 0.00 H new ATOM 0 HD1 TYR A 33 16.131 8.169 7.779 1.00 0.00 H new ATOM 0 HD2 TYR A 33 18.692 6.333 4.862 1.00 0.00 H new ATOM 0 HE1 TYR A 33 17.018 6.643 9.519 1.00 0.00 H new ATOM 0 HE2 TYR A 33 19.577 4.802 6.601 1.00 0.00 H new ATOM 0 HH TYR A 33 19.515 4.176 8.744 1.00 0.00 H new ATOM 515 N VAL A 34 18.788 9.608 3.134 1.00 0.00 N ATOM 516 CA VAL A 34 20.035 9.564 2.312 1.00 0.00 C ATOM 517 C VAL A 34 20.497 10.993 1.997 1.00 0.00 C ATOM 518 O VAL A 34 20.234 11.526 0.934 1.00 0.00 O ATOM 519 CB VAL A 34 19.654 8.817 1.027 1.00 0.00 C ATOM 520 CG1 VAL A 34 20.908 8.582 0.179 1.00 0.00 C ATOM 521 CG2 VAL A 34 19.025 7.465 1.378 1.00 0.00 C ATOM 0 H VAL A 34 17.920 9.668 2.602 1.00 0.00 H new ATOM 0 HA VAL A 34 20.856 9.067 2.829 1.00 0.00 H new ATOM 0 HB VAL A 34 18.937 9.417 0.467 1.00 0.00 H new ATOM 0 HG11 VAL A 34 20.636 8.051 -0.733 1.00 0.00 H new ATOM 0 HG12 VAL A 34 21.358 9.541 -0.079 1.00 0.00 H new ATOM 0 HG13 VAL A 34 21.624 7.986 0.745 1.00 0.00 H new ATOM 0 HG21 VAL A 34 18.757 6.940 0.461 1.00 0.00 H new ATOM 0 HG22 VAL A 34 19.740 6.867 1.943 1.00 0.00 H new ATOM 0 HG23 VAL A 34 18.130 7.625 1.980 1.00 0.00 H new ATOM 531 N VAL A 35 21.182 11.616 2.921 1.00 0.00 N ATOM 532 CA VAL A 35 21.667 13.015 2.694 1.00 0.00 C ATOM 533 C VAL A 35 23.195 13.100 2.880 1.00 0.00 C ATOM 534 O VAL A 35 23.745 14.169 3.076 1.00 0.00 O ATOM 535 CB VAL A 35 20.921 13.860 3.739 1.00 0.00 C ATOM 536 CG1 VAL A 35 21.535 13.655 5.129 1.00 0.00 C ATOM 537 CG2 VAL A 35 21.006 15.341 3.357 1.00 0.00 C ATOM 0 H VAL A 35 21.428 11.217 3.827 1.00 0.00 H new ATOM 0 HA VAL A 35 21.473 13.365 1.680 1.00 0.00 H new ATOM 0 HB VAL A 35 19.878 13.546 3.764 1.00 0.00 H new ATOM 0 HG11 VAL A 35 20.996 14.260 5.858 1.00 0.00 H new ATOM 0 HG12 VAL A 35 21.464 12.603 5.407 1.00 0.00 H new ATOM 0 HG13 VAL A 35 22.583 13.956 5.112 1.00 0.00 H new ATOM 0 HG21 VAL A 35 20.477 15.939 4.099 1.00 0.00 H new ATOM 0 HG22 VAL A 35 22.051 15.648 3.322 1.00 0.00 H new ATOM 0 HG23 VAL A 35 20.551 15.491 2.378 1.00 0.00 H new ATOM 547 N ARG A 36 23.882 11.984 2.812 1.00 0.00 N ATOM 548 CA ARG A 36 25.370 12.000 2.978 1.00 0.00 C ATOM 549 C ARG A 36 26.039 11.015 2.004 1.00 0.00 C ATOM 550 O ARG A 36 27.220 11.178 1.752 1.00 0.00 O ATOM 551 CB ARG A 36 25.616 11.581 4.434 1.00 0.00 C ATOM 552 CG ARG A 36 25.205 10.117 4.640 1.00 0.00 C ATOM 553 CD ARG A 36 24.459 9.975 5.969 1.00 0.00 C ATOM 554 NE ARG A 36 24.182 8.515 6.098 1.00 0.00 N ATOM 555 CZ ARG A 36 22.969 8.062 5.925 1.00 0.00 C ATOM 556 NH1 ARG A 36 22.074 8.225 6.863 1.00 0.00 N ATOM 557 NH2 ARG A 36 22.654 7.450 4.813 1.00 0.00 N ATOM 558 OXT ARG A 36 25.361 10.114 1.529 1.00 0.00 O ATOM 0 H ARG A 36 23.476 11.063 2.649 1.00 0.00 H new ATOM 0 HA ARG A 36 25.793 12.981 2.761 1.00 0.00 H new ATOM 0 HB2 ARG A 36 26.669 11.709 4.684 1.00 0.00 H new ATOM 0 HB3 ARG A 36 25.048 12.224 5.106 1.00 0.00 H new ATOM 0 HG2 ARG A 36 24.570 9.788 3.818 1.00 0.00 H new ATOM 0 HG3 ARG A 36 26.087 9.477 4.637 1.00 0.00 H new ATOM 0 HD2 ARG A 36 25.062 10.338 6.801 1.00 0.00 H new ATOM 0 HD3 ARG A 36 23.536 10.554 5.968 1.00 0.00 H new ATOM 0 HE ARG A 36 24.940 7.870 6.321 1.00 0.00 H new ATOM 0 HH11 ARG A 36 22.323 8.705 7.728 1.00 0.00 H new ATOM 0 HH12 ARG A 36 21.126 7.872 6.730 1.00 0.00 H new ATOM 0 HH21 ARG A 36 23.355 7.327 4.082 1.00 0.00 H new ATOM 0 HH22 ARG A 36 21.707 7.096 4.676 1.00 0.00 H new TER 572 ARG A 36