USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 478 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 150:sc= 0 USER MOD Set 1.2: A 46 HIS : no HE2:sc= -3.04! C(o=-3!,f=-3.2!) USER MOD Set 2.1: A 20 THR OG1 : rot -62:sc= 1.02 USER MOD Set 2.2: A 27 CYS SG : rot 70:sc= 0.286 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -134:sc= -1.62 (180deg=-2.36) USER MOD Single : A 14 MET CE :methyl 159:sc= -0.0584 (180deg=-1.21) USER MOD Single : A 15 LYS NZ :NH3+ -117:sc= -0.235 (180deg=-0.765) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.718 X(o=-0.72,f=-0.68) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 81:sc= 0.832 USER MOD Single : A 34 CYS SG : rot 86:sc= -3.24 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc=-0.000804 X(o=-0.0008,f=-0.0015) USER MOD Single : A 51 LYS NZ :NH3+ 164:sc=-0.00618 (180deg=-0.125) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.827 16.014 7.804 1.00 0.00 N ATOM 2 CA GLY A 1 18.171 15.992 6.394 1.00 0.00 C ATOM 3 C GLY A 1 17.785 14.689 5.723 1.00 0.00 C ATOM 4 O GLY A 1 18.480 13.682 5.861 1.00 0.00 O ATOM 0 H1 GLY A 1 18.111 16.925 8.217 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.800 15.890 7.913 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.323 15.242 8.294 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.672 16.819 5.889 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.244 16.151 6.282 1.00 0.00 H new ATOM 8 N SER A 2 16.672 14.706 4.997 1.00 0.00 N ATOM 9 CA SER A 2 16.191 13.515 4.306 1.00 0.00 C ATOM 10 C SER A 2 16.120 13.752 2.801 1.00 0.00 C ATOM 11 O SER A 2 15.060 14.068 2.260 1.00 0.00 O ATOM 12 CB SER A 2 14.814 13.113 4.837 1.00 0.00 C ATOM 13 OG SER A 2 14.864 12.833 6.225 1.00 0.00 O ATOM 0 H SER A 2 16.086 15.531 4.872 1.00 0.00 H new ATOM 0 HA SER A 2 16.896 12.705 4.495 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.100 13.916 4.650 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.455 12.236 4.299 1.00 0.00 H new ATOM 0 HG SER A 2 13.971 12.580 6.540 1.00 0.00 H new ATOM 19 N SER A 3 17.256 13.596 2.129 1.00 0.00 N ATOM 20 CA SER A 3 17.325 13.796 0.686 1.00 0.00 C ATOM 21 C SER A 3 16.072 13.256 0.003 1.00 0.00 C ATOM 22 O SER A 3 15.552 13.862 -0.934 1.00 0.00 O ATOM 23 CB SER A 3 18.567 13.111 0.113 1.00 0.00 C ATOM 24 OG SER A 3 18.631 11.753 0.514 1.00 0.00 O ATOM 0 H SER A 3 18.142 13.332 2.561 1.00 0.00 H new ATOM 0 HA SER A 3 17.390 14.867 0.495 1.00 0.00 H new ATOM 0 HB2 SER A 3 18.550 13.172 -0.975 1.00 0.00 H new ATOM 0 HB3 SER A 3 19.462 13.635 0.448 1.00 0.00 H new ATOM 0 HG SER A 3 19.433 11.337 0.134 1.00 0.00 H new ATOM 30 N GLY A 4 15.592 12.111 0.479 1.00 0.00 N ATOM 31 CA GLY A 4 14.405 11.508 -0.097 1.00 0.00 C ATOM 32 C GLY A 4 14.570 10.021 -0.340 1.00 0.00 C ATOM 33 O GLY A 4 13.729 9.221 0.072 1.00 0.00 O ATOM 0 H GLY A 4 16.004 11.591 1.253 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.558 11.672 0.569 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.170 12.003 -1.039 1.00 0.00 H new ATOM 37 N SER A 5 15.655 9.649 -1.012 1.00 0.00 N ATOM 38 CA SER A 5 15.924 8.249 -1.314 1.00 0.00 C ATOM 39 C SER A 5 16.283 7.479 -0.046 1.00 0.00 C ATOM 40 O SER A 5 15.778 6.381 0.190 1.00 0.00 O ATOM 41 CB SER A 5 17.061 8.134 -2.332 1.00 0.00 C ATOM 42 OG SER A 5 16.992 6.907 -3.037 1.00 0.00 O ATOM 0 H SER A 5 16.362 10.298 -1.357 1.00 0.00 H new ATOM 0 HA SER A 5 15.019 7.814 -1.739 1.00 0.00 H new ATOM 0 HB2 SER A 5 17.009 8.965 -3.036 1.00 0.00 H new ATOM 0 HB3 SER A 5 18.020 8.210 -1.820 1.00 0.00 H new ATOM 0 HG SER A 5 17.728 6.859 -3.682 1.00 0.00 H new ATOM 48 N SER A 6 17.158 8.063 0.766 1.00 0.00 N ATOM 49 CA SER A 6 17.588 7.431 2.008 1.00 0.00 C ATOM 50 C SER A 6 17.212 8.288 3.212 1.00 0.00 C ATOM 51 O SER A 6 17.610 9.448 3.312 1.00 0.00 O ATOM 52 CB SER A 6 19.100 7.195 1.988 1.00 0.00 C ATOM 53 OG SER A 6 19.517 6.468 3.130 1.00 0.00 O ATOM 0 H SER A 6 17.583 8.973 0.586 1.00 0.00 H new ATOM 0 HA SER A 6 17.078 6.471 2.094 1.00 0.00 H new ATOM 0 HB2 SER A 6 19.374 6.649 1.085 1.00 0.00 H new ATOM 0 HB3 SER A 6 19.620 8.152 1.952 1.00 0.00 H new ATOM 0 HG SER A 6 20.486 6.329 3.093 1.00 0.00 H new ATOM 59 N GLY A 7 16.440 7.708 4.126 1.00 0.00 N ATOM 60 CA GLY A 7 16.021 8.432 5.312 1.00 0.00 C ATOM 61 C GLY A 7 14.578 8.153 5.683 1.00 0.00 C ATOM 62 O GLY A 7 14.304 7.526 6.706 1.00 0.00 O ATOM 0 H GLY A 7 16.097 6.749 4.066 1.00 0.00 H new ATOM 0 HA2 GLY A 7 16.667 8.160 6.147 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.150 9.501 5.145 1.00 0.00 H new ATOM 66 N SER A 8 13.653 8.620 4.850 1.00 0.00 N ATOM 67 CA SER A 8 12.230 8.421 5.099 1.00 0.00 C ATOM 68 C SER A 8 11.409 8.762 3.859 1.00 0.00 C ATOM 69 O SER A 8 11.742 9.684 3.115 1.00 0.00 O ATOM 70 CB SER A 8 11.773 9.280 6.280 1.00 0.00 C ATOM 71 OG SER A 8 10.552 8.800 6.817 1.00 0.00 O ATOM 0 H SER A 8 13.864 9.139 3.997 1.00 0.00 H new ATOM 0 HA SER A 8 12.071 7.370 5.340 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.540 9.278 7.054 1.00 0.00 H new ATOM 0 HB3 SER A 8 11.650 10.314 5.956 1.00 0.00 H new ATOM 0 HG SER A 8 10.282 9.364 7.571 1.00 0.00 H new ATOM 77 N SER A 9 10.334 8.011 3.645 1.00 0.00 N ATOM 78 CA SER A 9 9.466 8.230 2.493 1.00 0.00 C ATOM 79 C SER A 9 8.069 8.651 2.939 1.00 0.00 C ATOM 80 O SER A 9 7.215 7.811 3.223 1.00 0.00 O ATOM 81 CB SER A 9 9.382 6.962 1.643 1.00 0.00 C ATOM 82 OG SER A 9 10.539 6.809 0.839 1.00 0.00 O ATOM 0 H SER A 9 10.043 7.246 4.253 1.00 0.00 H new ATOM 0 HA SER A 9 9.895 9.033 1.893 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.268 6.093 2.291 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.497 7.004 1.008 1.00 0.00 H new ATOM 0 HG SER A 9 10.461 5.990 0.306 1.00 0.00 H new ATOM 88 N LYS A 10 7.842 9.959 2.998 1.00 0.00 N ATOM 89 CA LYS A 10 6.550 10.495 3.407 1.00 0.00 C ATOM 90 C LYS A 10 5.735 10.936 2.195 1.00 0.00 C ATOM 91 O LYS A 10 4.653 10.409 1.939 1.00 0.00 O ATOM 92 CB LYS A 10 6.742 11.675 4.362 1.00 0.00 C ATOM 93 CG LYS A 10 5.440 12.233 4.909 1.00 0.00 C ATOM 94 CD LYS A 10 5.553 13.719 5.208 1.00 0.00 C ATOM 95 CE LYS A 10 5.195 14.560 3.991 1.00 0.00 C ATOM 96 NZ LYS A 10 6.321 14.636 3.019 1.00 0.00 N ATOM 0 H LYS A 10 8.538 10.668 2.767 1.00 0.00 H new ATOM 0 HA LYS A 10 6.004 9.704 3.922 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.370 11.359 5.195 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.278 12.469 3.842 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.640 12.066 4.188 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.167 11.698 5.818 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.893 13.976 6.036 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.569 13.951 5.526 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.320 14.135 3.500 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.923 15.566 4.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.447 15.621 2.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.195 14.300 3.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.108 14.040 2.194 1.00 0.00 H new ATOM 110 N GLU A 11 6.264 11.904 1.453 1.00 0.00 N ATOM 111 CA GLU A 11 5.585 12.414 0.268 1.00 0.00 C ATOM 112 C GLU A 11 4.885 11.287 -0.486 1.00 0.00 C ATOM 113 O GLU A 11 3.671 11.322 -0.691 1.00 0.00 O ATOM 114 CB GLU A 11 6.582 13.118 -0.655 1.00 0.00 C ATOM 115 CG GLU A 11 5.937 13.755 -1.875 1.00 0.00 C ATOM 116 CD GLU A 11 4.951 14.847 -1.510 1.00 0.00 C ATOM 117 OE1 GLU A 11 5.385 16.006 -1.346 1.00 0.00 O ATOM 118 OE2 GLU A 11 3.746 14.543 -1.389 1.00 0.00 O ATOM 0 H GLU A 11 7.160 12.350 1.651 1.00 0.00 H new ATOM 0 HA GLU A 11 4.832 13.132 0.593 1.00 0.00 H new ATOM 0 HB2 GLU A 11 7.108 13.887 -0.089 1.00 0.00 H new ATOM 0 HB3 GLU A 11 7.330 12.397 -0.985 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.714 14.172 -2.516 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.424 12.986 -2.453 1.00 0.00 H new ATOM 125 N LEU A 12 5.659 10.289 -0.897 1.00 0.00 N ATOM 126 CA LEU A 12 5.115 9.150 -1.629 1.00 0.00 C ATOM 127 C LEU A 12 4.041 8.440 -0.812 1.00 0.00 C ATOM 128 O LEU A 12 3.008 8.033 -1.345 1.00 0.00 O ATOM 129 CB LEU A 12 6.232 8.168 -1.986 1.00 0.00 C ATOM 130 CG LEU A 12 7.036 8.495 -3.245 1.00 0.00 C ATOM 131 CD1 LEU A 12 7.786 9.807 -3.074 1.00 0.00 C ATOM 132 CD2 LEU A 12 8.003 7.365 -3.569 1.00 0.00 C ATOM 0 H LEU A 12 6.665 10.245 -0.736 1.00 0.00 H new ATOM 0 HA LEU A 12 4.660 9.523 -2.546 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.921 8.111 -1.144 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.793 7.178 -2.106 1.00 0.00 H new ATOM 0 HG LEU A 12 6.341 8.603 -4.078 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.352 10.023 -3.980 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.074 10.612 -2.890 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.470 9.728 -2.229 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.567 7.615 -4.468 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.692 7.225 -2.736 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.444 6.444 -3.736 1.00 0.00 H new ATOM 144 N LEU A 13 4.289 8.297 0.485 1.00 0.00 N ATOM 145 CA LEU A 13 3.342 7.639 1.378 1.00 0.00 C ATOM 146 C LEU A 13 2.007 8.376 1.394 1.00 0.00 C ATOM 147 O LEU A 13 0.944 7.755 1.404 1.00 0.00 O ATOM 148 CB LEU A 13 3.914 7.563 2.795 1.00 0.00 C ATOM 149 CG LEU A 13 2.932 7.154 3.894 1.00 0.00 C ATOM 150 CD1 LEU A 13 2.548 5.690 3.748 1.00 0.00 C ATOM 151 CD2 LEU A 13 3.531 7.416 5.268 1.00 0.00 C ATOM 0 H LEU A 13 5.139 8.628 0.942 1.00 0.00 H new ATOM 0 HA LEU A 13 3.173 6.628 1.007 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.742 6.854 2.793 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.329 8.538 3.051 1.00 0.00 H new ATOM 0 HG LEU A 13 2.030 7.757 3.792 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.849 5.417 4.538 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.078 5.532 2.777 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.441 5.070 3.824 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.819 7.119 6.038 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.449 6.839 5.381 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.755 8.478 5.371 1.00 0.00 H new ATOM 163 N MET A 14 2.069 9.703 1.396 1.00 0.00 N ATOM 164 CA MET A 14 0.864 10.525 1.407 1.00 0.00 C ATOM 165 C MET A 14 0.054 10.320 0.131 1.00 0.00 C ATOM 166 O MET A 14 -1.176 10.304 0.160 1.00 0.00 O ATOM 167 CB MET A 14 1.230 12.002 1.561 1.00 0.00 C ATOM 168 CG MET A 14 1.742 12.360 2.947 1.00 0.00 C ATOM 169 SD MET A 14 1.744 14.138 3.248 1.00 0.00 S ATOM 170 CE MET A 14 2.001 14.181 5.020 1.00 0.00 C ATOM 0 H MET A 14 2.941 10.233 1.390 1.00 0.00 H new ATOM 0 HA MET A 14 0.253 10.219 2.257 1.00 0.00 H new ATOM 0 HB2 MET A 14 1.991 12.258 0.824 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.353 12.610 1.338 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.122 11.869 3.697 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.754 11.974 3.067 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.392 15.157 5.307 1.00 0.00 H new ATOM 0 HE2 MET A 14 1.054 14.005 5.529 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.714 13.407 5.303 1.00 0.00 H new ATOM 180 N LYS A 15 0.752 10.163 -0.989 1.00 0.00 N ATOM 181 CA LYS A 15 0.099 9.958 -2.276 1.00 0.00 C ATOM 182 C LYS A 15 -0.631 8.619 -2.308 1.00 0.00 C ATOM 183 O LYS A 15 -1.779 8.536 -2.748 1.00 0.00 O ATOM 184 CB LYS A 15 1.126 10.018 -3.408 1.00 0.00 C ATOM 185 CG LYS A 15 1.581 11.428 -3.742 1.00 0.00 C ATOM 186 CD LYS A 15 2.131 11.516 -5.156 1.00 0.00 C ATOM 187 CE LYS A 15 3.531 10.928 -5.247 1.00 0.00 C ATOM 188 NZ LYS A 15 4.535 11.773 -4.543 1.00 0.00 N ATOM 0 H LYS A 15 1.771 10.174 -1.031 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.632 10.754 -2.415 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.995 9.421 -3.131 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.697 9.562 -4.301 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.744 12.117 -3.633 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.347 11.742 -3.033 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.467 10.986 -5.839 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.151 12.558 -5.475 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.533 9.927 -4.816 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.814 10.825 -6.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.230 12.131 -5.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.055 12.575 -4.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.022 11.205 -3.821 1.00 0.00 H new ATOM 202 N LEU A 16 0.040 7.573 -1.839 1.00 0.00 N ATOM 203 CA LEU A 16 -0.545 6.237 -1.812 1.00 0.00 C ATOM 204 C LEU A 16 -1.770 6.197 -0.904 1.00 0.00 C ATOM 205 O LEU A 16 -2.746 5.505 -1.192 1.00 0.00 O ATOM 206 CB LEU A 16 0.489 5.215 -1.338 1.00 0.00 C ATOM 207 CG LEU A 16 0.100 3.744 -1.495 1.00 0.00 C ATOM 208 CD1 LEU A 16 0.034 3.363 -2.965 1.00 0.00 C ATOM 209 CD2 LEU A 16 1.083 2.850 -0.753 1.00 0.00 C ATOM 0 H LEU A 16 0.990 7.624 -1.472 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.858 5.984 -2.825 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.416 5.385 -1.885 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.701 5.404 -0.286 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.889 3.601 -1.060 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.244 2.313 -3.057 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.710 3.981 -3.468 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.009 3.522 -3.426 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.791 1.807 -0.876 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.085 2.996 -1.158 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.079 3.106 0.307 1.00 0.00 H new ATOM 221 N ARG A 17 -1.712 6.946 0.192 1.00 0.00 N ATOM 222 CA ARG A 17 -2.817 6.997 1.142 1.00 0.00 C ATOM 223 C ARG A 17 -4.114 7.399 0.446 1.00 0.00 C ATOM 224 O ARG A 17 -5.150 6.759 0.624 1.00 0.00 O ATOM 225 CB ARG A 17 -2.503 7.982 2.269 1.00 0.00 C ATOM 226 CG ARG A 17 -3.714 8.351 3.111 1.00 0.00 C ATOM 227 CD ARG A 17 -4.072 7.242 4.088 1.00 0.00 C ATOM 228 NE ARG A 17 -4.824 7.745 5.235 1.00 0.00 N ATOM 229 CZ ARG A 17 -6.076 8.182 5.158 1.00 0.00 C ATOM 230 NH1 ARG A 17 -6.714 8.177 3.996 1.00 0.00 N ATOM 231 NH2 ARG A 17 -6.693 8.624 6.247 1.00 0.00 N ATOM 0 H ARG A 17 -0.912 7.526 0.444 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.946 6.001 1.565 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.740 7.550 2.916 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.080 8.890 1.839 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.510 9.270 3.661 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.564 8.552 2.459 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.660 6.482 3.574 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.160 6.758 4.437 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.363 7.762 6.144 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.244 7.837 3.157 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.675 8.513 3.941 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.206 8.628 7.143 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.654 8.960 6.188 1.00 0.00 H new ATOM 245 N ARG A 18 -4.048 8.464 -0.346 1.00 0.00 N ATOM 246 CA ARG A 18 -5.218 8.953 -1.067 1.00 0.00 C ATOM 247 C ARG A 18 -5.513 8.077 -2.281 1.00 0.00 C ATOM 248 O ARG A 18 -6.671 7.805 -2.597 1.00 0.00 O ATOM 249 CB ARG A 18 -5.002 10.401 -1.509 1.00 0.00 C ATOM 250 CG ARG A 18 -3.864 10.571 -2.503 1.00 0.00 C ATOM 251 CD ARG A 18 -3.816 11.986 -3.059 1.00 0.00 C ATOM 252 NE ARG A 18 -3.263 12.025 -4.410 1.00 0.00 N ATOM 253 CZ ARG A 18 -3.400 13.060 -5.230 1.00 0.00 C ATOM 254 NH1 ARG A 18 -4.067 14.137 -4.839 1.00 0.00 N ATOM 255 NH2 ARG A 18 -2.867 13.021 -6.445 1.00 0.00 N ATOM 0 H ARG A 18 -3.198 9.005 -0.505 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.074 8.910 -0.393 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.923 10.777 -1.956 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.801 11.014 -0.631 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.917 10.338 -2.017 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.985 9.861 -3.321 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.822 12.407 -3.067 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.213 12.613 -2.402 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.743 11.213 -4.742 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.477 14.172 -3.906 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.170 14.930 -5.472 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.352 12.195 -6.750 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.973 13.817 -7.074 1.00 0.00 H new ATOM 269 N LYS A 19 -4.457 7.640 -2.959 1.00 0.00 N ATOM 270 CA LYS A 19 -4.602 6.794 -4.138 1.00 0.00 C ATOM 271 C LYS A 19 -5.379 5.525 -3.806 1.00 0.00 C ATOM 272 O LYS A 19 -6.263 5.110 -4.557 1.00 0.00 O ATOM 273 CB LYS A 19 -3.226 6.430 -4.701 1.00 0.00 C ATOM 274 CG LYS A 19 -2.710 7.418 -5.732 1.00 0.00 C ATOM 275 CD LYS A 19 -3.139 7.033 -7.138 1.00 0.00 C ATOM 276 CE LYS A 19 -4.476 7.661 -7.504 1.00 0.00 C ATOM 277 NZ LYS A 19 -4.828 7.423 -8.931 1.00 0.00 N ATOM 0 H LYS A 19 -3.492 7.858 -2.712 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.160 7.353 -4.889 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.512 6.368 -3.880 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.278 5.440 -5.153 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.081 8.416 -5.498 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.622 7.462 -5.682 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.379 7.351 -7.852 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.213 5.948 -7.213 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.257 7.251 -6.864 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.438 8.734 -7.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.745 7.866 -9.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.096 7.836 -9.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.890 6.400 -9.107 1.00 0.00 H new ATOM 291 N THR A 20 -5.047 4.912 -2.674 1.00 0.00 N ATOM 292 CA THR A 20 -5.714 3.690 -2.242 1.00 0.00 C ATOM 293 C THR A 20 -6.748 3.981 -1.161 1.00 0.00 C ATOM 294 O THR A 20 -7.900 3.559 -1.260 1.00 0.00 O ATOM 295 CB THR A 20 -4.704 2.658 -1.705 1.00 0.00 C ATOM 296 OG1 THR A 20 -4.037 3.180 -0.550 1.00 0.00 O ATOM 297 CG2 THR A 20 -3.679 2.299 -2.770 1.00 0.00 C ATOM 0 H THR A 20 -4.320 5.242 -2.040 1.00 0.00 H new ATOM 0 HA THR A 20 -6.214 3.277 -3.118 1.00 0.00 H new ATOM 0 HB THR A 20 -5.251 1.756 -1.431 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.536 3.985 -0.797 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.977 1.569 -2.368 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.187 1.875 -3.636 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.138 3.196 -3.071 1.00 0.00 H new ATOM 305 N GLY A 21 -6.331 4.707 -0.129 1.00 0.00 N ATOM 306 CA GLY A 21 -7.235 5.043 0.956 1.00 0.00 C ATOM 307 C GLY A 21 -6.889 4.322 2.244 1.00 0.00 C ATOM 308 O GLY A 21 -7.105 4.849 3.335 1.00 0.00 O ATOM 0 H GLY A 21 -5.383 5.069 -0.024 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.208 6.119 1.127 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.255 4.792 0.666 1.00 0.00 H new ATOM 312 N TYR A 22 -6.351 3.114 2.117 1.00 0.00 N ATOM 313 CA TYR A 22 -5.979 2.318 3.280 1.00 0.00 C ATOM 314 C TYR A 22 -5.269 3.176 4.323 1.00 0.00 C ATOM 315 O TYR A 22 -4.849 4.298 4.039 1.00 0.00 O ATOM 316 CB TYR A 22 -5.077 1.155 2.861 1.00 0.00 C ATOM 317 CG TYR A 22 -5.824 0.016 2.205 1.00 0.00 C ATOM 318 CD1 TYR A 22 -6.627 -0.837 2.953 1.00 0.00 C ATOM 319 CD2 TYR A 22 -5.728 -0.207 0.837 1.00 0.00 C ATOM 320 CE1 TYR A 22 -7.310 -1.879 2.358 1.00 0.00 C ATOM 321 CE2 TYR A 22 -6.408 -1.247 0.233 1.00 0.00 C ATOM 322 CZ TYR A 22 -7.198 -2.080 0.998 1.00 0.00 C ATOM 323 OH TYR A 22 -7.878 -3.117 0.401 1.00 0.00 O ATOM 0 H TYR A 22 -6.163 2.665 1.221 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.892 1.920 3.723 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.318 1.525 2.172 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.554 0.777 3.739 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.718 -0.682 4.018 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.111 0.444 0.235 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.929 -2.533 2.954 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.322 -1.407 -0.832 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.101 -2.874 -0.522 1.00 0.00 H new ATOM 333 N SER A 23 -5.139 2.639 5.532 1.00 0.00 N ATOM 334 CA SER A 23 -4.483 3.356 6.620 1.00 0.00 C ATOM 335 C SER A 23 -3.171 3.976 6.149 1.00 0.00 C ATOM 336 O SER A 23 -2.731 3.745 5.022 1.00 0.00 O ATOM 337 CB SER A 23 -4.221 2.412 7.795 1.00 0.00 C ATOM 338 OG SER A 23 -5.437 1.971 8.376 1.00 0.00 O ATOM 0 H SER A 23 -5.479 1.711 5.783 1.00 0.00 H new ATOM 0 HA SER A 23 -5.146 4.157 6.947 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.645 1.552 7.453 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.618 2.921 8.547 1.00 0.00 H new ATOM 0 HG SER A 23 -5.243 1.368 9.123 1.00 0.00 H new ATOM 344 N PHE A 24 -2.550 4.764 7.020 1.00 0.00 N ATOM 345 CA PHE A 24 -1.289 5.420 6.694 1.00 0.00 C ATOM 346 C PHE A 24 -0.120 4.448 6.832 1.00 0.00 C ATOM 347 O PHE A 24 0.671 4.276 5.904 1.00 0.00 O ATOM 348 CB PHE A 24 -1.069 6.631 7.603 1.00 0.00 C ATOM 349 CG PHE A 24 -0.215 7.699 6.982 1.00 0.00 C ATOM 350 CD1 PHE A 24 -0.445 8.121 5.683 1.00 0.00 C ATOM 351 CD2 PHE A 24 0.819 8.281 7.698 1.00 0.00 C ATOM 352 CE1 PHE A 24 0.341 9.102 5.109 1.00 0.00 C ATOM 353 CE2 PHE A 24 1.608 9.263 7.130 1.00 0.00 C ATOM 354 CZ PHE A 24 1.367 9.675 5.834 1.00 0.00 C ATOM 0 H PHE A 24 -2.899 4.964 7.957 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.340 5.757 5.659 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.037 7.058 7.866 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -0.604 6.299 8.531 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.248 7.678 5.112 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.010 7.963 8.712 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.153 9.420 4.094 1.00 0.00 H new ATOM 0 HE2 PHE A 24 2.412 9.707 7.698 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.980 10.444 5.388 1.00 0.00 H new ATOM 364 N VAL A 25 -0.018 3.815 7.996 1.00 0.00 N ATOM 365 CA VAL A 25 1.052 2.860 8.256 1.00 0.00 C ATOM 366 C VAL A 25 1.064 1.750 7.212 1.00 0.00 C ATOM 367 O VAL A 25 2.120 1.368 6.709 1.00 0.00 O ATOM 368 CB VAL A 25 0.917 2.233 9.656 1.00 0.00 C ATOM 369 CG1 VAL A 25 2.011 1.202 9.887 1.00 0.00 C ATOM 370 CG2 VAL A 25 0.954 3.311 10.729 1.00 0.00 C ATOM 0 H VAL A 25 -0.664 3.947 8.774 1.00 0.00 H new ATOM 0 HA VAL A 25 1.990 3.413 8.203 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.046 1.726 9.716 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.899 0.770 10.881 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.932 0.414 9.138 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.986 1.682 9.808 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.857 2.850 11.712 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.900 3.849 10.672 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.131 4.008 10.573 1.00 0.00 H new ATOM 380 N ASN A 26 -0.119 1.235 6.890 1.00 0.00 N ATOM 381 CA ASN A 26 -0.245 0.167 5.905 1.00 0.00 C ATOM 382 C ASN A 26 0.401 0.568 4.582 1.00 0.00 C ATOM 383 O ASN A 26 1.364 -0.057 4.136 1.00 0.00 O ATOM 384 CB ASN A 26 -1.719 -0.177 5.682 1.00 0.00 C ATOM 385 CG ASN A 26 -2.214 -1.247 6.636 1.00 0.00 C ATOM 386 OD1 ASN A 26 -1.519 -2.228 6.900 1.00 0.00 O ATOM 387 ND2 ASN A 26 -3.420 -1.061 7.159 1.00 0.00 N ATOM 0 H ASN A 26 -1.003 1.540 7.297 1.00 0.00 H new ATOM 0 HA ASN A 26 0.273 -0.712 6.290 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.322 0.723 5.805 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.859 -0.516 4.656 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.806 -1.747 7.808 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.961 -0.232 6.912 1.00 0.00 H new ATOM 394 N CYS A 27 -0.134 1.613 3.962 1.00 0.00 N ATOM 395 CA CYS A 27 0.390 2.098 2.690 1.00 0.00 C ATOM 396 C CYS A 27 1.915 2.061 2.680 1.00 0.00 C ATOM 397 O CYS A 27 2.528 1.505 1.769 1.00 0.00 O ATOM 398 CB CYS A 27 -0.099 3.522 2.423 1.00 0.00 C ATOM 399 SG CYS A 27 -1.888 3.659 2.199 1.00 0.00 S ATOM 0 H CYS A 27 -0.930 2.141 4.319 1.00 0.00 H new ATOM 0 HA CYS A 27 0.024 1.442 1.901 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.202 4.160 3.254 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.398 3.904 1.531 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.486 3.435 3.332 1.00 0.00 H new ATOM 405 N LYS A 28 2.522 2.658 3.700 1.00 0.00 N ATOM 406 CA LYS A 28 3.976 2.694 3.810 1.00 0.00 C ATOM 407 C LYS A 28 4.576 1.317 3.545 1.00 0.00 C ATOM 408 O LYS A 28 5.435 1.160 2.677 1.00 0.00 O ATOM 409 CB LYS A 28 4.390 3.184 5.200 1.00 0.00 C ATOM 410 CG LYS A 28 5.800 3.748 5.250 1.00 0.00 C ATOM 411 CD LYS A 28 6.093 4.396 6.593 1.00 0.00 C ATOM 412 CE LYS A 28 6.561 3.372 7.616 1.00 0.00 C ATOM 413 NZ LYS A 28 7.391 3.994 8.684 1.00 0.00 N ATOM 0 H LYS A 28 2.030 3.124 4.462 1.00 0.00 H new ATOM 0 HA LYS A 28 4.356 3.387 3.059 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.689 3.951 5.530 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.313 2.357 5.906 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.519 2.950 5.065 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.928 4.482 4.455 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.857 5.163 6.469 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.197 4.895 6.960 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.695 2.886 8.066 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.138 2.595 7.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.690 3.263 9.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.231 4.436 8.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.833 4.718 9.180 1.00 0.00 H new ATOM 427 N LYS A 29 4.118 0.322 4.297 1.00 0.00 N ATOM 428 CA LYS A 29 4.607 -1.042 4.142 1.00 0.00 C ATOM 429 C LYS A 29 4.557 -1.475 2.680 1.00 0.00 C ATOM 430 O LYS A 29 5.464 -2.150 2.192 1.00 0.00 O ATOM 431 CB LYS A 29 3.778 -2.003 4.998 1.00 0.00 C ATOM 432 CG LYS A 29 4.558 -3.215 5.480 1.00 0.00 C ATOM 433 CD LYS A 29 3.829 -3.937 6.601 1.00 0.00 C ATOM 434 CE LYS A 29 2.669 -4.764 6.069 1.00 0.00 C ATOM 435 NZ LYS A 29 1.762 -5.214 7.161 1.00 0.00 N ATOM 0 H LYS A 29 3.408 0.435 5.021 1.00 0.00 H new ATOM 0 HA LYS A 29 5.644 -1.070 4.476 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.390 -1.464 5.862 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.918 -2.341 4.420 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.718 -3.901 4.648 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.542 -2.901 5.828 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.526 -4.585 7.132 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.458 -3.210 7.323 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.104 -4.175 5.347 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.056 -5.633 5.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.984 -5.774 6.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.295 -5.798 7.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.372 -4.384 7.652 1.00 0.00 H new ATOM 449 N ALA A 30 3.494 -1.082 1.987 1.00 0.00 N ATOM 450 CA ALA A 30 3.329 -1.427 0.580 1.00 0.00 C ATOM 451 C ALA A 30 4.404 -0.766 -0.276 1.00 0.00 C ATOM 452 O ALA A 30 5.115 -1.438 -1.025 1.00 0.00 O ATOM 453 CB ALA A 30 1.944 -1.023 0.097 1.00 0.00 C ATOM 0 H ALA A 30 2.734 -0.524 2.377 1.00 0.00 H new ATOM 0 HA ALA A 30 3.435 -2.507 0.481 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.834 -1.286 -0.955 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.188 -1.546 0.683 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.816 0.053 0.217 1.00 0.00 H new ATOM 459 N LEU A 31 4.516 0.553 -0.163 1.00 0.00 N ATOM 460 CA LEU A 31 5.505 1.305 -0.928 1.00 0.00 C ATOM 461 C LEU A 31 6.903 0.731 -0.725 1.00 0.00 C ATOM 462 O LEU A 31 7.642 0.517 -1.685 1.00 0.00 O ATOM 463 CB LEU A 31 5.482 2.779 -0.519 1.00 0.00 C ATOM 464 CG LEU A 31 4.481 3.666 -1.261 1.00 0.00 C ATOM 465 CD1 LEU A 31 4.247 4.960 -0.498 1.00 0.00 C ATOM 466 CD2 LEU A 31 4.971 3.957 -2.672 1.00 0.00 C ATOM 0 H LEU A 31 3.935 1.124 0.451 1.00 0.00 H new ATOM 0 HA LEU A 31 5.249 1.223 -1.984 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.266 2.836 0.548 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.480 3.191 -0.665 1.00 0.00 H new ATOM 0 HG LEU A 31 3.533 3.133 -1.330 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.532 5.578 -1.041 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.852 4.732 0.492 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.189 5.498 -0.397 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.247 4.589 -3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.932 4.470 -2.625 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.086 3.020 -3.218 1.00 0.00 H new ATOM 478 N GLU A 32 7.258 0.481 0.532 1.00 0.00 N ATOM 479 CA GLU A 32 8.567 -0.070 0.861 1.00 0.00 C ATOM 480 C GLU A 32 8.758 -1.440 0.217 1.00 0.00 C ATOM 481 O GLU A 32 9.598 -1.614 -0.666 1.00 0.00 O ATOM 482 CB GLU A 32 8.733 -0.178 2.378 1.00 0.00 C ATOM 483 CG GLU A 32 9.009 1.152 3.057 1.00 0.00 C ATOM 484 CD GLU A 32 10.319 1.774 2.612 1.00 0.00 C ATOM 485 OE1 GLU A 32 11.274 1.015 2.345 1.00 0.00 O ATOM 486 OE2 GLU A 32 10.389 3.018 2.531 1.00 0.00 O ATOM 0 H GLU A 32 6.657 0.651 1.339 1.00 0.00 H new ATOM 0 HA GLU A 32 9.327 0.605 0.468 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.829 -0.613 2.804 1.00 0.00 H new ATOM 0 HB3 GLU A 32 9.551 -0.865 2.597 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.192 1.841 2.843 1.00 0.00 H new ATOM 0 HG3 GLU A 32 9.028 1.007 4.137 1.00 0.00 H new ATOM 493 N THR A 33 7.971 -2.413 0.667 1.00 0.00 N ATOM 494 CA THR A 33 8.053 -3.769 0.138 1.00 0.00 C ATOM 495 C THR A 33 8.042 -3.766 -1.386 1.00 0.00 C ATOM 496 O THR A 33 8.803 -4.495 -2.023 1.00 0.00 O ATOM 497 CB THR A 33 6.890 -4.641 0.647 1.00 0.00 C ATOM 498 OG1 THR A 33 6.846 -4.614 2.078 1.00 0.00 O ATOM 499 CG2 THR A 33 7.041 -6.077 0.167 1.00 0.00 C ATOM 0 H THR A 33 7.270 -2.287 1.397 1.00 0.00 H new ATOM 0 HA THR A 33 8.995 -4.190 0.491 1.00 0.00 H new ATOM 0 HB THR A 33 5.960 -4.236 0.248 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.401 -3.793 2.376 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.208 -6.674 0.539 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.045 -6.098 -0.923 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.978 -6.489 0.541 1.00 0.00 H new ATOM 507 N CYS A 34 7.177 -2.941 -1.965 1.00 0.00 N ATOM 508 CA CYS A 34 7.067 -2.843 -3.416 1.00 0.00 C ATOM 509 C CYS A 34 8.303 -2.176 -4.011 1.00 0.00 C ATOM 510 O CYS A 34 8.772 -2.556 -5.083 1.00 0.00 O ATOM 511 CB CYS A 34 5.813 -2.058 -3.802 1.00 0.00 C ATOM 512 SG CYS A 34 4.270 -2.973 -3.575 1.00 0.00 S ATOM 0 H CYS A 34 6.541 -2.330 -1.452 1.00 0.00 H new ATOM 0 HA CYS A 34 6.992 -3.853 -3.819 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.772 -1.145 -3.208 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.894 -1.756 -4.846 1.00 0.00 H new ATOM 0 HG CYS A 34 3.866 -2.844 -2.346 1.00 0.00 H new ATOM 518 N GLY A 35 8.826 -1.176 -3.307 1.00 0.00 N ATOM 519 CA GLY A 35 10.002 -0.470 -3.782 1.00 0.00 C ATOM 520 C GLY A 35 9.666 0.887 -4.368 1.00 0.00 C ATOM 521 O GLY A 35 9.962 1.160 -5.530 1.00 0.00 O ATOM 0 H GLY A 35 8.456 -0.843 -2.417 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.703 -0.343 -2.957 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.504 -1.074 -4.537 1.00 0.00 H new ATOM 525 N GLY A 36 9.043 1.741 -3.561 1.00 0.00 N ATOM 526 CA GLY A 36 8.675 3.066 -4.024 1.00 0.00 C ATOM 527 C GLY A 36 7.935 3.032 -5.347 1.00 0.00 C ATOM 528 O GLY A 36 8.311 3.724 -6.294 1.00 0.00 O ATOM 0 H GLY A 36 8.787 1.538 -2.595 1.00 0.00 H new ATOM 0 HA2 GLY A 36 8.050 3.549 -3.273 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.574 3.674 -4.129 1.00 0.00 H new ATOM 532 N ASP A 37 6.882 2.226 -5.414 1.00 0.00 N ATOM 533 CA ASP A 37 6.087 2.104 -6.631 1.00 0.00 C ATOM 534 C ASP A 37 4.598 2.229 -6.322 1.00 0.00 C ATOM 535 O ASP A 37 3.977 1.293 -5.817 1.00 0.00 O ATOM 536 CB ASP A 37 6.368 0.767 -7.317 1.00 0.00 C ATOM 537 CG ASP A 37 7.509 0.855 -8.311 1.00 0.00 C ATOM 538 OD1 ASP A 37 8.673 0.965 -7.871 1.00 0.00 O ATOM 539 OD2 ASP A 37 7.239 0.815 -9.530 1.00 0.00 O ATOM 0 H ASP A 37 6.558 1.647 -4.639 1.00 0.00 H new ATOM 0 HA ASP A 37 6.369 2.914 -7.303 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.605 0.017 -6.562 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.468 0.429 -7.831 1.00 0.00 H new ATOM 544 N LEU A 38 4.032 3.391 -6.629 1.00 0.00 N ATOM 545 CA LEU A 38 2.615 3.639 -6.384 1.00 0.00 C ATOM 546 C LEU A 38 1.750 2.599 -7.089 1.00 0.00 C ATOM 547 O LEU A 38 0.730 2.160 -6.556 1.00 0.00 O ATOM 548 CB LEU A 38 2.234 5.042 -6.859 1.00 0.00 C ATOM 549 CG LEU A 38 2.352 6.158 -5.819 1.00 0.00 C ATOM 550 CD1 LEU A 38 1.226 6.062 -4.802 1.00 0.00 C ATOM 551 CD2 LEU A 38 3.706 6.099 -5.126 1.00 0.00 C ATOM 0 H LEU A 38 4.532 4.176 -7.048 1.00 0.00 H new ATOM 0 HA LEU A 38 2.438 3.564 -5.311 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.863 5.299 -7.711 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.205 5.015 -7.219 1.00 0.00 H new ATOM 0 HG LEU A 38 2.269 7.116 -6.331 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.327 6.864 -4.071 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.267 6.154 -5.311 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.276 5.099 -4.294 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.773 6.900 -4.390 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.818 5.137 -4.627 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.498 6.218 -5.865 1.00 0.00 H new ATOM 563 N LYS A 39 2.165 2.207 -8.288 1.00 0.00 N ATOM 564 CA LYS A 39 1.431 1.215 -9.066 1.00 0.00 C ATOM 565 C LYS A 39 1.371 -0.118 -8.328 1.00 0.00 C ATOM 566 O LYS A 39 0.289 -0.639 -8.057 1.00 0.00 O ATOM 567 CB LYS A 39 2.087 1.024 -10.435 1.00 0.00 C ATOM 568 CG LYS A 39 1.345 0.050 -11.334 1.00 0.00 C ATOM 569 CD LYS A 39 1.808 0.159 -12.777 1.00 0.00 C ATOM 570 CE LYS A 39 1.531 -1.122 -13.549 1.00 0.00 C ATOM 571 NZ LYS A 39 2.631 -2.113 -13.392 1.00 0.00 N ATOM 0 H LYS A 39 3.006 2.561 -8.743 1.00 0.00 H new ATOM 0 HA LYS A 39 0.413 1.579 -9.206 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.152 1.990 -10.935 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.108 0.669 -10.293 1.00 0.00 H new ATOM 0 HG2 LYS A 39 1.502 -0.968 -10.977 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.274 0.246 -11.279 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.301 0.994 -13.261 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.876 0.377 -12.802 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.595 -1.560 -13.202 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.401 -0.888 -14.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 2.404 -2.972 -13.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 3.519 -1.705 -13.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 2.739 -2.356 -12.386 1.00 0.00 H new ATOM 585 N GLN A 40 2.539 -0.665 -8.006 1.00 0.00 N ATOM 586 CA GLN A 40 2.617 -1.938 -7.299 1.00 0.00 C ATOM 587 C GLN A 40 1.963 -1.838 -5.924 1.00 0.00 C ATOM 588 O GLN A 40 1.123 -2.662 -5.565 1.00 0.00 O ATOM 589 CB GLN A 40 4.075 -2.375 -7.152 1.00 0.00 C ATOM 590 CG GLN A 40 4.573 -3.229 -8.307 1.00 0.00 C ATOM 591 CD GLN A 40 4.261 -4.701 -8.121 1.00 0.00 C ATOM 592 OE1 GLN A 40 4.704 -5.325 -7.156 1.00 0.00 O ATOM 593 NE2 GLN A 40 3.493 -5.265 -9.046 1.00 0.00 N ATOM 0 H GLN A 40 3.444 -0.247 -8.223 1.00 0.00 H new ATOM 0 HA GLN A 40 2.079 -2.683 -7.884 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.705 -1.489 -7.068 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.186 -2.934 -6.223 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.119 -2.880 -9.234 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.650 -3.100 -8.411 1.00 0.00 H new ATOM 0 HE21 GLN A 40 3.147 -4.711 -9.829 1.00 0.00 H new ATOM 0 HE22 GLN A 40 3.249 -6.253 -8.973 1.00 0.00 H new ATOM 602 N ALA A 41 2.354 -0.823 -5.161 1.00 0.00 N ATOM 603 CA ALA A 41 1.805 -0.615 -3.827 1.00 0.00 C ATOM 604 C ALA A 41 0.344 -1.046 -3.761 1.00 0.00 C ATOM 605 O ALA A 41 -0.057 -1.773 -2.854 1.00 0.00 O ATOM 606 CB ALA A 41 1.946 0.844 -3.420 1.00 0.00 C ATOM 0 H ALA A 41 3.049 -0.132 -5.444 1.00 0.00 H new ATOM 0 HA ALA A 41 2.370 -1.232 -3.128 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.532 0.985 -2.422 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.000 1.121 -3.418 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.407 1.473 -4.128 1.00 0.00 H new ATOM 612 N GLU A 42 -0.446 -0.591 -4.728 1.00 0.00 N ATOM 613 CA GLU A 42 -1.864 -0.929 -4.778 1.00 0.00 C ATOM 614 C GLU A 42 -2.059 -2.432 -4.958 1.00 0.00 C ATOM 615 O GLU A 42 -2.766 -3.074 -4.181 1.00 0.00 O ATOM 616 CB GLU A 42 -2.551 -0.174 -5.918 1.00 0.00 C ATOM 617 CG GLU A 42 -3.901 -0.755 -6.306 1.00 0.00 C ATOM 618 CD GLU A 42 -4.852 0.293 -6.851 1.00 0.00 C ATOM 619 OE1 GLU A 42 -4.629 1.492 -6.583 1.00 0.00 O ATOM 620 OE2 GLU A 42 -5.818 -0.086 -7.545 1.00 0.00 O ATOM 0 H GLU A 42 -0.129 0.012 -5.487 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.316 -0.632 -3.831 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.684 0.867 -5.625 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.898 -0.179 -6.791 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.756 -1.533 -7.055 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.351 -1.231 -5.435 1.00 0.00 H new ATOM 627 N ILE A 43 -1.427 -2.985 -5.988 1.00 0.00 N ATOM 628 CA ILE A 43 -1.531 -4.411 -6.270 1.00 0.00 C ATOM 629 C ILE A 43 -1.166 -5.242 -5.044 1.00 0.00 C ATOM 630 O ILE A 43 -1.806 -6.252 -4.754 1.00 0.00 O ATOM 631 CB ILE A 43 -0.620 -4.821 -7.443 1.00 0.00 C ATOM 632 CG1 ILE A 43 -0.989 -4.034 -8.702 1.00 0.00 C ATOM 633 CG2 ILE A 43 -0.725 -6.317 -7.698 1.00 0.00 C ATOM 634 CD1 ILE A 43 0.163 -3.864 -9.667 1.00 0.00 C ATOM 0 H ILE A 43 -0.838 -2.467 -6.640 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.569 -4.604 -6.541 1.00 0.00 H new ATOM 0 HB ILE A 43 0.412 -4.589 -7.181 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.807 -4.542 -9.212 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.357 -3.050 -8.411 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.076 -6.591 -8.530 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.419 -6.861 -6.804 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -1.756 -6.573 -7.943 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -0.171 -3.297 -10.536 1.00 0.00 H new ATOM 0 HD12 ILE A 43 0.974 -3.329 -9.174 1.00 0.00 H new ATOM 0 HD13 ILE A 43 0.517 -4.844 -9.987 1.00 0.00 H new ATOM 646 N TRP A 44 -0.135 -4.808 -4.328 1.00 0.00 N ATOM 647 CA TRP A 44 0.314 -5.510 -3.132 1.00 0.00 C ATOM 648 C TRP A 44 -0.765 -5.496 -2.055 1.00 0.00 C ATOM 649 O TRP A 44 -1.249 -6.547 -1.633 1.00 0.00 O ATOM 650 CB TRP A 44 1.598 -4.875 -2.594 1.00 0.00 C ATOM 651 CG TRP A 44 2.194 -5.625 -1.441 1.00 0.00 C ATOM 652 CD1 TRP A 44 3.091 -6.653 -1.509 1.00 0.00 C ATOM 653 CD2 TRP A 44 1.934 -5.407 -0.051 1.00 0.00 C ATOM 654 NE1 TRP A 44 3.404 -7.087 -0.243 1.00 0.00 N ATOM 655 CE2 TRP A 44 2.709 -6.338 0.669 1.00 0.00 C ATOM 656 CE3 TRP A 44 1.125 -4.514 0.657 1.00 0.00 C ATOM 657 CZ2 TRP A 44 2.694 -6.401 2.060 1.00 0.00 C ATOM 658 CZ3 TRP A 44 1.112 -4.578 2.038 1.00 0.00 C ATOM 659 CH2 TRP A 44 1.893 -5.515 2.727 1.00 0.00 C ATOM 0 H TRP A 44 0.406 -3.973 -4.555 1.00 0.00 H new ATOM 0 HA TRP A 44 0.516 -6.546 -3.404 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.331 -4.818 -3.399 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.386 -3.852 -2.282 1.00 0.00 H new ATOM 0 HD1 TRP A 44 3.495 -7.064 -2.423 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.049 -7.844 -0.019 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.521 -3.787 0.135 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.294 -7.124 2.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.489 -3.894 2.595 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.862 -5.538 3.806 1.00 0.00 H new ATOM 670 N LEU A 45 -1.138 -4.300 -1.613 1.00 0.00 N ATOM 671 CA LEU A 45 -2.161 -4.149 -0.584 1.00 0.00 C ATOM 672 C LEU A 45 -3.369 -5.029 -0.885 1.00 0.00 C ATOM 673 O LEU A 45 -3.744 -5.884 -0.081 1.00 0.00 O ATOM 674 CB LEU A 45 -2.595 -2.686 -0.479 1.00 0.00 C ATOM 675 CG LEU A 45 -1.733 -1.793 0.414 1.00 0.00 C ATOM 676 CD1 LEU A 45 -2.075 -0.328 0.192 1.00 0.00 C ATOM 677 CD2 LEU A 45 -1.914 -2.169 1.878 1.00 0.00 C ATOM 0 H LEU A 45 -0.747 -3.421 -1.951 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.733 -4.464 0.368 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.608 -2.259 -1.482 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.619 -2.657 -0.107 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.687 -1.946 0.147 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.452 0.293 0.836 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.894 -0.066 -0.850 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.125 -0.159 0.431 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.293 -1.523 2.499 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.960 -2.046 2.159 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.619 -3.208 2.026 1.00 0.00 H new ATOM 689 N HIS A 46 -3.975 -4.817 -2.049 1.00 0.00 N ATOM 690 CA HIS A 46 -5.140 -5.594 -2.458 1.00 0.00 C ATOM 691 C HIS A 46 -4.874 -7.089 -2.314 1.00 0.00 C ATOM 692 O HIS A 46 -5.680 -7.821 -1.740 1.00 0.00 O ATOM 693 CB HIS A 46 -5.515 -5.267 -3.904 1.00 0.00 C ATOM 694 CG HIS A 46 -6.016 -3.869 -4.092 1.00 0.00 C ATOM 695 ND1 HIS A 46 -6.802 -3.220 -3.162 1.00 0.00 N ATOM 696 CD2 HIS A 46 -5.839 -2.994 -5.109 1.00 0.00 C ATOM 697 CE1 HIS A 46 -7.087 -2.007 -3.601 1.00 0.00 C ATOM 698 NE2 HIS A 46 -6.515 -1.844 -4.780 1.00 0.00 N ATOM 0 H HIS A 46 -3.679 -4.114 -2.726 1.00 0.00 H new ATOM 0 HA HIS A 46 -5.972 -5.327 -1.806 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.643 -5.420 -4.540 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.281 -5.967 -4.239 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -7.114 -3.615 -2.275 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.272 -3.167 -6.012 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.686 -1.273 -3.083 1.00 0.00 H new ATOM 707 N LYS A 47 -3.738 -7.536 -2.839 1.00 0.00 N ATOM 708 CA LYS A 47 -3.365 -8.944 -2.769 1.00 0.00 C ATOM 709 C LYS A 47 -3.381 -9.440 -1.327 1.00 0.00 C ATOM 710 O LYS A 47 -4.194 -10.288 -0.962 1.00 0.00 O ATOM 711 CB LYS A 47 -1.976 -9.155 -3.377 1.00 0.00 C ATOM 712 CG LYS A 47 -2.003 -9.455 -4.866 1.00 0.00 C ATOM 713 CD LYS A 47 -0.730 -10.151 -5.318 1.00 0.00 C ATOM 714 CE LYS A 47 -0.916 -10.834 -6.664 1.00 0.00 C ATOM 715 NZ LYS A 47 0.376 -11.317 -7.224 1.00 0.00 N ATOM 0 H LYS A 47 -3.060 -6.943 -3.318 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.096 -9.517 -3.340 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.374 -8.263 -3.206 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.482 -9.977 -2.858 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.864 -10.083 -5.096 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.128 -8.526 -5.423 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.079 -9.424 -5.387 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.433 -10.889 -4.572 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.601 -11.675 -6.553 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.377 -10.137 -7.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.207 -11.776 -8.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 1.021 -10.511 -7.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 0.804 -12.001 -6.568 1.00 0.00 H new ATOM 729 N GLU A 48 -2.478 -8.905 -0.511 1.00 0.00 N ATOM 730 CA GLU A 48 -2.390 -9.294 0.891 1.00 0.00 C ATOM 731 C GLU A 48 -3.761 -9.235 1.559 1.00 0.00 C ATOM 732 O GLU A 48 -4.066 -10.033 2.445 1.00 0.00 O ATOM 733 CB GLU A 48 -1.409 -8.385 1.635 1.00 0.00 C ATOM 734 CG GLU A 48 0.022 -8.896 1.624 1.00 0.00 C ATOM 735 CD GLU A 48 0.121 -10.363 1.994 1.00 0.00 C ATOM 736 OE1 GLU A 48 0.073 -10.673 3.203 1.00 0.00 O ATOM 737 OE2 GLU A 48 0.246 -11.200 1.077 1.00 0.00 O ATOM 0 H GLU A 48 -1.797 -8.201 -0.797 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.027 -10.321 0.934 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.435 -7.392 1.186 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.739 -8.276 2.668 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.450 -8.746 0.633 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.619 -8.308 2.321 1.00 0.00 H new ATOM 744 N ALA A 49 -4.583 -8.284 1.127 1.00 0.00 N ATOM 745 CA ALA A 49 -5.921 -8.122 1.681 1.00 0.00 C ATOM 746 C ALA A 49 -6.817 -9.297 1.305 1.00 0.00 C ATOM 747 O ALA A 49 -7.759 -9.626 2.026 1.00 0.00 O ATOM 748 CB ALA A 49 -6.535 -6.814 1.203 1.00 0.00 C ATOM 0 H ALA A 49 -4.345 -7.614 0.395 1.00 0.00 H new ATOM 0 HA ALA A 49 -5.837 -8.096 2.767 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.534 -6.706 1.624 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -5.912 -5.980 1.527 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -6.599 -6.818 0.115 1.00 0.00 H new ATOM 754 N GLN A 50 -6.518 -9.926 0.173 1.00 0.00 N ATOM 755 CA GLN A 50 -7.298 -11.064 -0.298 1.00 0.00 C ATOM 756 C GLN A 50 -6.995 -12.310 0.527 1.00 0.00 C ATOM 757 O GLN A 50 -7.869 -13.148 0.750 1.00 0.00 O ATOM 758 CB GLN A 50 -7.007 -11.333 -1.775 1.00 0.00 C ATOM 759 CG GLN A 50 -7.927 -10.580 -2.723 1.00 0.00 C ATOM 760 CD GLN A 50 -7.816 -11.068 -4.154 1.00 0.00 C ATOM 761 OE1 GLN A 50 -8.072 -12.237 -4.446 1.00 0.00 O ATOM 762 NE2 GLN A 50 -7.432 -10.173 -5.057 1.00 0.00 N ATOM 0 H GLN A 50 -5.741 -9.667 -0.435 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.354 -10.821 -0.182 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -5.974 -11.058 -1.989 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.098 -12.402 -1.966 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -8.958 -10.688 -2.385 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -7.689 -9.517 -2.686 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -7.230 -9.215 -4.771 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -7.339 -10.444 -6.036 1.00 0.00 H new ATOM 771 N LYS A 51 -5.751 -12.427 0.979 1.00 0.00 N ATOM 772 CA LYS A 51 -5.331 -13.570 1.780 1.00 0.00 C ATOM 773 C LYS A 51 -5.579 -13.315 3.264 1.00 0.00 C ATOM 774 O LYS A 51 -5.934 -14.228 4.008 1.00 0.00 O ATOM 775 CB LYS A 51 -3.849 -13.869 1.544 1.00 0.00 C ATOM 776 CG LYS A 51 -3.551 -14.407 0.155 1.00 0.00 C ATOM 777 CD LYS A 51 -3.252 -13.286 -0.826 1.00 0.00 C ATOM 778 CE LYS A 51 -1.785 -12.885 -0.782 1.00 0.00 C ATOM 779 NZ LYS A 51 -0.911 -13.906 -1.423 1.00 0.00 N ATOM 0 H LYS A 51 -5.015 -11.743 0.804 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.922 -14.433 1.473 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.273 -12.957 1.703 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.510 -14.593 2.285 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -2.700 -15.087 0.202 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -4.402 -14.986 -0.202 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -3.513 -13.604 -1.835 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -3.874 -12.422 -0.593 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.655 -11.928 -1.286 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -1.478 -12.743 0.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.023 -13.491 -1.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -0.802 -14.720 -0.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -1.342 -14.221 -2.315 1.00 0.00 H new ATOM 793 N GLU A 52 -5.391 -12.068 3.685 1.00 0.00 N ATOM 794 CA GLU A 52 -5.595 -11.694 5.079 1.00 0.00 C ATOM 795 C GLU A 52 -6.827 -10.807 5.230 1.00 0.00 C ATOM 796 O GLU A 52 -6.805 -9.630 4.871 1.00 0.00 O ATOM 797 CB GLU A 52 -4.361 -10.970 5.622 1.00 0.00 C ATOM 798 CG GLU A 52 -3.048 -11.627 5.230 1.00 0.00 C ATOM 799 CD GLU A 52 -2.898 -13.020 5.809 1.00 0.00 C ATOM 800 OE1 GLU A 52 -3.431 -13.974 5.205 1.00 0.00 O ATOM 801 OE2 GLU A 52 -2.247 -13.157 6.866 1.00 0.00 O ATOM 0 H GLU A 52 -5.098 -11.300 3.081 1.00 0.00 H new ATOM 0 HA GLU A 52 -5.754 -12.607 5.654 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.365 -9.942 5.260 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.425 -10.926 6.709 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -2.983 -11.680 4.143 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.219 -11.005 5.569 1.00 0.00 H new ATOM 808 N GLY A 53 -7.901 -11.381 5.764 1.00 0.00 N ATOM 809 CA GLY A 53 -9.128 -10.628 5.952 1.00 0.00 C ATOM 810 C GLY A 53 -8.919 -9.377 6.782 1.00 0.00 C ATOM 811 O GLY A 53 -9.186 -9.370 7.984 1.00 0.00 O ATOM 0 H GLY A 53 -7.943 -12.353 6.070 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -9.533 -10.351 4.979 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -9.869 -11.263 6.437 1.00 0.00 H new ATOM 815 N TRP A 54 -8.439 -8.318 6.141 1.00 0.00 N ATOM 816 CA TRP A 54 -8.192 -7.055 6.829 1.00 0.00 C ATOM 817 C TRP A 54 -9.503 -6.401 7.253 1.00 0.00 C ATOM 818 O TRP A 54 -10.362 -6.115 6.419 1.00 0.00 O ATOM 819 CB TRP A 54 -7.402 -6.105 5.928 1.00 0.00 C ATOM 820 CG TRP A 54 -5.939 -6.425 5.866 1.00 0.00 C ATOM 821 CD1 TRP A 54 -5.214 -7.130 6.783 1.00 0.00 C ATOM 822 CD2 TRP A 54 -5.023 -6.049 4.832 1.00 0.00 C ATOM 823 NE1 TRP A 54 -3.903 -7.215 6.382 1.00 0.00 N ATOM 824 CE2 TRP A 54 -3.760 -6.561 5.188 1.00 0.00 C ATOM 825 CE3 TRP A 54 -5.147 -5.331 3.639 1.00 0.00 C ATOM 826 CZ2 TRP A 54 -2.631 -6.375 4.394 1.00 0.00 C ATOM 827 CZ3 TRP A 54 -4.025 -5.148 2.852 1.00 0.00 C ATOM 828 CH2 TRP A 54 -2.781 -5.669 3.232 1.00 0.00 C ATOM 0 H TRP A 54 -8.213 -8.308 5.146 1.00 0.00 H new ATOM 0 HA TRP A 54 -7.606 -7.266 7.724 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -7.818 -6.141 4.921 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -7.528 -5.084 6.289 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -5.613 -7.558 7.691 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -3.157 -7.689 6.891 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -6.102 -4.927 3.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -1.671 -6.774 4.685 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -4.109 -4.594 1.929 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.924 -5.510 2.595 1.00 0.00 H new ATOM 839 N SER A 55 -9.649 -6.168 8.553 1.00 0.00 N ATOM 840 CA SER A 55 -10.857 -5.551 9.088 1.00 0.00 C ATOM 841 C SER A 55 -10.650 -5.113 10.534 1.00 0.00 C ATOM 842 O SER A 55 -9.937 -5.766 11.297 1.00 0.00 O ATOM 843 CB SER A 55 -12.034 -6.525 9.002 1.00 0.00 C ATOM 844 OG SER A 55 -13.259 -5.872 9.288 1.00 0.00 O ATOM 0 H SER A 55 -8.946 -6.397 9.255 1.00 0.00 H new ATOM 0 HA SER A 55 -11.080 -4.669 8.488 1.00 0.00 H new ATOM 0 HB2 SER A 55 -12.076 -6.962 8.005 1.00 0.00 H new ATOM 0 HB3 SER A 55 -11.883 -7.345 9.704 1.00 0.00 H new ATOM 0 HG SER A 55 -13.995 -6.516 9.225 1.00 0.00 H new ATOM 850 N LYS A 56 -11.277 -4.002 10.905 1.00 0.00 N ATOM 851 CA LYS A 56 -11.164 -3.475 12.260 1.00 0.00 C ATOM 852 C LYS A 56 -12.537 -3.130 12.826 1.00 0.00 C ATOM 853 O LYS A 56 -13.545 -3.204 12.124 1.00 0.00 O ATOM 854 CB LYS A 56 -10.269 -2.233 12.273 1.00 0.00 C ATOM 855 CG LYS A 56 -10.809 -1.085 11.438 1.00 0.00 C ATOM 856 CD LYS A 56 -10.409 -1.221 9.978 1.00 0.00 C ATOM 857 CE LYS A 56 -11.422 -0.555 9.059 1.00 0.00 C ATOM 858 NZ LYS A 56 -10.909 -0.431 7.667 1.00 0.00 N ATOM 0 H LYS A 56 -11.869 -3.449 10.286 1.00 0.00 H new ATOM 0 HA LYS A 56 -10.715 -4.246 12.886 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -10.145 -1.896 13.302 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -9.280 -2.505 11.905 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -11.896 -1.056 11.517 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -10.435 -0.140 11.832 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -9.427 -0.773 9.825 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -10.321 -2.276 9.720 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -12.345 -1.134 9.056 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -11.668 0.434 9.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -11.628 0.028 7.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -10.042 0.143 7.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -10.698 -1.377 7.289 1.00 0.00 H new ATOM 872 N ALA A 57 -12.570 -2.752 14.100 1.00 0.00 N ATOM 873 CA ALA A 57 -13.819 -2.392 14.759 1.00 0.00 C ATOM 874 C ALA A 57 -14.660 -1.474 13.878 1.00 0.00 C ATOM 875 O ALA A 57 -15.763 -1.832 13.468 1.00 0.00 O ATOM 876 CB ALA A 57 -13.537 -1.729 16.099 1.00 0.00 C ATOM 0 H ALA A 57 -11.745 -2.687 14.696 1.00 0.00 H new ATOM 0 HA ALA A 57 -14.387 -3.306 14.931 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -14.479 -1.465 16.580 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -12.984 -2.419 16.737 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -12.945 -0.827 15.941 1.00 0.00 H new ATOM 882 N ALA A 58 -14.130 -0.289 13.592 1.00 0.00 N ATOM 883 CA ALA A 58 -14.832 0.679 12.759 1.00 0.00 C ATOM 884 C ALA A 58 -15.516 -0.004 11.579 1.00 0.00 C ATOM 885 O ALA A 58 -15.021 -1.003 11.057 1.00 0.00 O ATOM 886 CB ALA A 58 -13.867 1.747 12.265 1.00 0.00 C ATOM 0 H ALA A 58 -13.218 0.023 13.925 1.00 0.00 H new ATOM 0 HA ALA A 58 -15.603 1.153 13.367 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -14.404 2.464 11.644 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -13.428 2.264 13.119 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -13.076 1.280 11.678 1.00 0.00 H new ATOM 892 N SER A 59 -16.655 0.540 11.165 1.00 0.00 N ATOM 893 CA SER A 59 -17.409 -0.020 10.050 1.00 0.00 C ATOM 894 C SER A 59 -17.110 0.734 8.758 1.00 0.00 C ATOM 895 O SER A 59 -16.678 0.146 7.768 1.00 0.00 O ATOM 896 CB SER A 59 -18.910 0.028 10.346 1.00 0.00 C ATOM 897 OG SER A 59 -19.312 -1.085 11.125 1.00 0.00 O ATOM 0 H SER A 59 -17.076 1.368 11.585 1.00 0.00 H new ATOM 0 HA SER A 59 -17.104 -1.059 9.923 1.00 0.00 H new ATOM 0 HB2 SER A 59 -19.150 0.951 10.874 1.00 0.00 H new ATOM 0 HB3 SER A 59 -19.468 0.041 9.410 1.00 0.00 H new ATOM 0 HG SER A 59 -20.274 -1.030 11.302 1.00 0.00 H new ATOM 903 N GLY A 60 -17.343 2.043 8.777 1.00 0.00 N ATOM 904 CA GLY A 60 -17.094 2.858 7.602 1.00 0.00 C ATOM 905 C GLY A 60 -18.368 3.426 7.009 1.00 0.00 C ATOM 906 O GLY A 60 -18.862 4.472 7.431 1.00 0.00 O ATOM 0 H GLY A 60 -17.700 2.553 9.585 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -16.424 3.676 7.867 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -16.583 2.258 6.849 1.00 0.00 H new ATOM 910 N PRO A 61 -18.921 2.729 6.006 1.00 0.00 N ATOM 911 CA PRO A 61 -20.151 3.152 5.331 1.00 0.00 C ATOM 912 C PRO A 61 -21.378 3.021 6.228 1.00 0.00 C ATOM 913 O PRO A 61 -21.691 1.933 6.712 1.00 0.00 O ATOM 914 CB PRO A 61 -20.253 2.192 4.143 1.00 0.00 C ATOM 915 CG PRO A 61 -19.500 0.980 4.570 1.00 0.00 C ATOM 916 CD PRO A 61 -18.386 1.473 5.452 1.00 0.00 C ATOM 0 HA PRO A 61 -20.118 4.203 5.045 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -21.292 1.953 3.915 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -19.822 2.629 3.242 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -20.147 0.288 5.109 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -19.106 0.442 3.708 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -18.148 0.756 6.238 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -17.470 1.641 4.886 1.00 0.00 H new ATOM 924 N SER A 62 -22.069 4.135 6.445 1.00 0.00 N ATOM 925 CA SER A 62 -23.259 4.145 7.286 1.00 0.00 C ATOM 926 C SER A 62 -24.261 5.188 6.798 1.00 0.00 C ATOM 927 O SER A 62 -23.965 6.382 6.767 1.00 0.00 O ATOM 928 CB SER A 62 -22.879 4.428 8.741 1.00 0.00 C ATOM 929 OG SER A 62 -22.217 3.318 9.320 1.00 0.00 O ATOM 0 H SER A 62 -21.825 5.043 6.050 1.00 0.00 H new ATOM 0 HA SER A 62 -23.725 3.162 7.224 1.00 0.00 H new ATOM 0 HB2 SER A 62 -22.234 5.305 8.788 1.00 0.00 H new ATOM 0 HB3 SER A 62 -23.775 4.661 9.316 1.00 0.00 H new ATOM 0 HG SER A 62 -21.983 3.525 10.249 1.00 0.00 H new ATOM 935 N SER A 63 -25.448 4.726 6.419 1.00 0.00 N ATOM 936 CA SER A 63 -26.493 5.617 5.928 1.00 0.00 C ATOM 937 C SER A 63 -27.287 6.213 7.087 1.00 0.00 C ATOM 938 O SER A 63 -27.659 5.511 8.026 1.00 0.00 O ATOM 939 CB SER A 63 -27.434 4.864 4.986 1.00 0.00 C ATOM 940 OG SER A 63 -28.537 5.672 4.613 1.00 0.00 O ATOM 0 H SER A 63 -25.710 3.741 6.442 1.00 0.00 H new ATOM 0 HA SER A 63 -26.015 6.429 5.380 1.00 0.00 H new ATOM 0 HB2 SER A 63 -26.889 4.553 4.095 1.00 0.00 H new ATOM 0 HB3 SER A 63 -27.792 3.957 5.473 1.00 0.00 H new ATOM 0 HG SER A 63 -29.122 5.168 4.010 1.00 0.00 H new ATOM 946 N GLY A 64 -27.542 7.516 7.013 1.00 0.00 N ATOM 947 CA GLY A 64 -28.289 8.186 8.061 1.00 0.00 C ATOM 948 C GLY A 64 -29.137 9.326 7.531 1.00 0.00 C ATOM 949 O GLY A 64 -29.041 10.455 8.011 1.00 0.00 O ATOM 0 H GLY A 64 -27.245 8.119 6.246 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -28.931 7.463 8.564 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -27.595 8.571 8.809 1.00 0.00 H new TER 953 GLY A 64