USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 265 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 NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 2 SER OG : rot 160:sc= 0.724 USER MOD Set 1.2: A 16 LYS NZ :NH3+ 170:sc= 0.815 (180deg=0) USER MOD Set 2.1: A 1 GLY N :NH3+ -166:sc= 0.242 (180deg=0) USER MOD Set 2.2: A 3 SER OG : rot 180:sc= 0.226 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -168:sc= 1.2 (180deg=0.949) USER MOD Single : A 19 SER OG : rot -170:sc= 0.142 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= 0.173 K(o=0.17,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.223 -4.991 -1.498 1.00 0.00 N ATOM 2 CA GLY A 1 -18.031 -4.970 -0.619 1.00 0.00 C ATOM 3 C GLY A 1 -16.768 -5.195 -1.431 1.00 0.00 C ATOM 4 O GLY A 1 -16.713 -6.128 -2.232 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.041 -4.606 -0.983 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.042 -4.412 -2.343 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.425 -5.970 -1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.971 -4.013 -0.100 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.122 -5.742 0.145 1.00 0.00 H new ATOM 10 N SER A 2 -15.756 -4.332 -1.260 1.00 0.00 N ATOM 11 CA SER A 2 -14.544 -4.268 -2.112 1.00 0.00 C ATOM 12 C SER A 2 -14.876 -4.173 -3.615 1.00 0.00 C ATOM 13 O SER A 2 -14.239 -4.803 -4.464 1.00 0.00 O ATOM 14 CB SER A 2 -13.561 -5.404 -1.787 1.00 0.00 C ATOM 15 OG SER A 2 -13.255 -5.412 -0.400 1.00 0.00 O ATOM 0 H SER A 2 -15.751 -3.640 -0.510 1.00 0.00 H new ATOM 0 HA SER A 2 -14.035 -3.335 -1.868 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.994 -6.362 -2.076 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.647 -5.279 -2.367 1.00 0.00 H new ATOM 0 HG SER A 2 -12.906 -6.292 -0.147 1.00 0.00 H new ATOM 21 N SER A 3 -15.935 -3.421 -3.935 1.00 0.00 N ATOM 22 CA SER A 3 -16.567 -3.359 -5.257 1.00 0.00 C ATOM 23 C SER A 3 -15.704 -2.637 -6.303 1.00 0.00 C ATOM 24 O SER A 3 -14.989 -1.679 -5.988 1.00 0.00 O ATOM 25 CB SER A 3 -17.939 -2.681 -5.148 1.00 0.00 C ATOM 26 OG SER A 3 -18.722 -3.276 -4.114 1.00 0.00 O ATOM 0 H SER A 3 -16.393 -2.816 -3.254 1.00 0.00 H new ATOM 0 HA SER A 3 -16.683 -4.387 -5.602 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.808 -1.618 -4.944 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.465 -2.761 -6.099 1.00 0.00 H new ATOM 0 HG SER A 3 -19.591 -2.826 -4.062 1.00 0.00 H new ATOM 32 N GLY A 4 -15.785 -3.072 -7.565 1.00 0.00 N ATOM 33 CA GLY A 4 -14.991 -2.518 -8.670 1.00 0.00 C ATOM 34 C GLY A 4 -13.480 -2.716 -8.477 1.00 0.00 C ATOM 35 O GLY A 4 -13.030 -3.777 -8.034 1.00 0.00 O ATOM 0 H GLY A 4 -16.409 -3.826 -7.852 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.298 -2.990 -9.604 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.204 -1.453 -8.766 1.00 0.00 H new ATOM 39 N SER A 5 -12.692 -1.689 -8.804 1.00 0.00 N ATOM 40 CA SER A 5 -11.227 -1.658 -8.643 1.00 0.00 C ATOM 41 C SER A 5 -10.746 -1.160 -7.265 1.00 0.00 C ATOM 42 O SER A 5 -9.543 -1.175 -6.991 1.00 0.00 O ATOM 43 CB SER A 5 -10.614 -0.812 -9.769 1.00 0.00 C ATOM 44 OG SER A 5 -11.169 0.497 -9.775 1.00 0.00 O ATOM 0 H SER A 5 -13.063 -0.826 -9.201 1.00 0.00 H new ATOM 0 HA SER A 5 -10.884 -2.691 -8.705 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.533 -0.753 -9.639 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.794 -1.293 -10.731 1.00 0.00 H new ATOM 0 HG SER A 5 -10.765 1.020 -10.498 1.00 0.00 H new ATOM 50 N SER A 6 -11.658 -0.721 -6.390 1.00 0.00 N ATOM 51 CA SER A 6 -11.342 -0.119 -5.082 1.00 0.00 C ATOM 52 C SER A 6 -10.796 -1.126 -4.057 1.00 0.00 C ATOM 53 O SER A 6 -11.195 -2.294 -4.030 1.00 0.00 O ATOM 54 CB SER A 6 -12.580 0.579 -4.502 1.00 0.00 C ATOM 55 OG SER A 6 -13.039 1.595 -5.383 1.00 0.00 O ATOM 0 H SER A 6 -12.660 -0.774 -6.572 1.00 0.00 H new ATOM 0 HA SER A 6 -10.550 0.606 -5.269 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.372 -0.151 -4.336 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.339 1.013 -3.532 1.00 0.00 H new ATOM 0 HG SER A 6 -13.829 2.029 -4.999 1.00 0.00 H new ATOM 61 N GLY A 7 -9.920 -0.645 -3.165 1.00 0.00 N ATOM 62 CA GLY A 7 -9.275 -1.429 -2.104 1.00 0.00 C ATOM 63 C GLY A 7 -7.978 -2.121 -2.553 1.00 0.00 C ATOM 64 O GLY A 7 -7.951 -2.843 -3.552 1.00 0.00 O ATOM 0 H GLY A 7 -9.631 0.333 -3.162 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.054 -0.773 -1.262 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.974 -2.184 -1.745 1.00 0.00 H new ATOM 68 N TYR A 8 -6.902 -1.901 -1.791 1.00 0.00 N ATOM 69 CA TYR A 8 -5.531 -2.366 -2.066 1.00 0.00 C ATOM 70 C TYR A 8 -4.920 -3.024 -0.821 1.00 0.00 C ATOM 71 O TYR A 8 -5.328 -2.710 0.298 1.00 0.00 O ATOM 72 CB TYR A 8 -4.673 -1.175 -2.531 1.00 0.00 C ATOM 73 CG TYR A 8 -5.195 -0.479 -3.777 1.00 0.00 C ATOM 74 CD1 TYR A 8 -6.255 0.443 -3.672 1.00 0.00 C ATOM 75 CD2 TYR A 8 -4.649 -0.777 -5.041 1.00 0.00 C ATOM 76 CE1 TYR A 8 -6.791 1.046 -4.824 1.00 0.00 C ATOM 77 CE2 TYR A 8 -5.168 -0.158 -6.196 1.00 0.00 C ATOM 78 CZ TYR A 8 -6.243 0.753 -6.093 1.00 0.00 C ATOM 79 OH TYR A 8 -6.737 1.344 -7.214 1.00 0.00 O ATOM 0 H TYR A 8 -6.962 -1.369 -0.923 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.559 -3.116 -2.856 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.612 -0.448 -1.721 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.659 -1.525 -2.722 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.659 0.688 -2.701 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.833 -1.480 -5.125 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.621 1.732 -4.739 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.742 -0.381 -7.163 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.240 1.027 -7.997 1.00 0.00 H new ATOM 89 N VAL A 9 -3.945 -3.926 -0.981 1.00 0.00 N ATOM 90 CA VAL A 9 -3.292 -4.637 0.134 1.00 0.00 C ATOM 91 C VAL A 9 -1.765 -4.637 -0.011 1.00 0.00 C ATOM 92 O VAL A 9 -1.235 -4.841 -1.105 1.00 0.00 O ATOM 93 CB VAL A 9 -3.829 -6.077 0.280 1.00 0.00 C ATOM 94 CG1 VAL A 9 -3.261 -6.746 1.536 1.00 0.00 C ATOM 95 CG2 VAL A 9 -5.358 -6.137 0.412 1.00 0.00 C ATOM 0 H VAL A 9 -3.580 -4.189 -1.897 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.539 -4.093 1.046 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.518 -6.590 -0.630 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.654 -7.760 1.618 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.174 -6.782 1.469 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.551 -6.173 2.416 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.674 -7.175 0.511 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.669 -5.577 1.294 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.817 -5.701 -0.475 1.00 0.00 H new ATOM 105 N CYS A 10 -1.067 -4.440 1.110 1.00 0.00 N ATOM 106 CA CYS A 10 0.387 -4.456 1.231 1.00 0.00 C ATOM 107 C CYS A 10 0.965 -5.849 0.934 1.00 0.00 C ATOM 108 O CYS A 10 0.698 -6.814 1.648 1.00 0.00 O ATOM 109 CB CYS A 10 0.700 -3.952 2.649 1.00 0.00 C ATOM 110 SG CYS A 10 2.443 -3.496 2.851 1.00 0.00 S ATOM 0 H CYS A 10 -1.527 -4.256 2.001 1.00 0.00 H new ATOM 0 HA CYS A 10 0.862 -3.809 0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.073 -3.088 2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.444 -4.727 3.372 1.00 0.00 H new ATOM 115 N ALA A 11 1.802 -5.956 -0.100 1.00 0.00 N ATOM 116 CA ALA A 11 2.501 -7.201 -0.442 1.00 0.00 C ATOM 117 C ALA A 11 3.601 -7.581 0.581 1.00 0.00 C ATOM 118 O ALA A 11 4.186 -8.663 0.503 1.00 0.00 O ATOM 119 CB ALA A 11 3.053 -7.053 -1.865 1.00 0.00 C ATOM 0 H ALA A 11 2.016 -5.180 -0.727 1.00 0.00 H new ATOM 0 HA ALA A 11 1.796 -8.031 -0.401 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.579 -7.965 -2.148 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.230 -6.879 -2.558 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.743 -6.210 -1.902 1.00 0.00 H new ATOM 125 N LEU A 12 3.885 -6.683 1.533 1.00 0.00 N ATOM 126 CA LEU A 12 4.950 -6.777 2.528 1.00 0.00 C ATOM 127 C LEU A 12 4.418 -7.385 3.840 1.00 0.00 C ATOM 128 O LEU A 12 4.979 -8.348 4.369 1.00 0.00 O ATOM 129 CB LEU A 12 5.501 -5.366 2.800 1.00 0.00 C ATOM 130 CG LEU A 12 6.062 -4.522 1.643 1.00 0.00 C ATOM 131 CD1 LEU A 12 7.332 -5.134 1.116 1.00 0.00 C ATOM 132 CD2 LEU A 12 5.169 -4.241 0.429 1.00 0.00 C ATOM 0 H LEU A 12 3.344 -5.824 1.631 1.00 0.00 H new ATOM 0 HA LEU A 12 5.740 -7.424 2.146 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.700 -4.789 3.263 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.293 -5.465 3.542 1.00 0.00 H new ATOM 0 HG LEU A 12 6.191 -3.556 2.131 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.717 -4.525 0.298 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.073 -5.179 1.914 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.127 -6.141 0.754 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.716 -3.634 -0.292 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.879 -5.184 -0.035 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.276 -3.705 0.751 1.00 0.00 H new ATOM 144 N CYS A 13 3.325 -6.790 4.336 1.00 0.00 N ATOM 145 CA CYS A 13 2.676 -7.087 5.634 1.00 0.00 C ATOM 146 C CYS A 13 1.181 -7.507 5.595 1.00 0.00 C ATOM 147 O CYS A 13 0.600 -7.817 6.640 1.00 0.00 O ATOM 148 CB CYS A 13 2.928 -5.947 6.629 1.00 0.00 C ATOM 149 SG CYS A 13 1.974 -4.447 6.245 1.00 0.00 S ATOM 0 H CYS A 13 2.841 -6.052 3.824 1.00 0.00 H new ATOM 0 HA CYS A 13 3.164 -8.000 5.977 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.674 -6.286 7.633 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.991 -5.704 6.634 1.00 0.00 H new ATOM 154 N LEU A 14 0.559 -7.560 4.410 1.00 0.00 N ATOM 155 CA LEU A 14 -0.836 -7.973 4.165 1.00 0.00 C ATOM 156 C LEU A 14 -1.921 -7.079 4.820 1.00 0.00 C ATOM 157 O LEU A 14 -3.076 -7.491 4.967 1.00 0.00 O ATOM 158 CB LEU A 14 -1.020 -9.499 4.375 1.00 0.00 C ATOM 159 CG LEU A 14 -0.362 -10.453 3.354 1.00 0.00 C ATOM 160 CD1 LEU A 14 -0.886 -10.242 1.930 1.00 0.00 C ATOM 161 CD2 LEU A 14 1.167 -10.401 3.316 1.00 0.00 C ATOM 0 H LEU A 14 1.038 -7.303 3.547 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.022 -7.787 3.107 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.635 -9.749 5.363 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.090 -9.708 4.387 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.650 -11.438 3.720 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.390 -10.938 1.253 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.961 -10.418 1.908 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.679 -9.219 1.614 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.537 -11.105 2.570 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.490 -9.393 3.056 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.565 -10.668 4.295 1.00 0.00 H new ATOM 173 N LYS A 15 -1.583 -5.828 5.162 1.00 0.00 N ATOM 174 CA LYS A 15 -2.533 -4.780 5.589 1.00 0.00 C ATOM 175 C LYS A 15 -3.335 -4.202 4.414 1.00 0.00 C ATOM 176 O LYS A 15 -2.765 -3.945 3.355 1.00 0.00 O ATOM 177 CB LYS A 15 -1.743 -3.645 6.253 1.00 0.00 C ATOM 178 CG LYS A 15 -2.679 -2.536 6.751 1.00 0.00 C ATOM 179 CD LYS A 15 -1.960 -1.441 7.535 1.00 0.00 C ATOM 180 CE LYS A 15 -2.951 -0.351 7.965 1.00 0.00 C ATOM 181 NZ LYS A 15 -3.621 0.323 6.813 1.00 0.00 N ATOM 0 H LYS A 15 -0.616 -5.504 5.150 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.242 -5.234 6.282 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.166 -4.040 7.089 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.029 -3.230 5.541 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.185 -2.087 5.896 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.450 -2.978 7.382 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.479 -1.871 8.414 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.172 -1.004 6.922 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.710 -0.793 8.610 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.424 0.396 8.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.116 1.174 7.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.907 0.594 6.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.306 -0.329 6.380 1.00 0.00 H new ATOM 195 N LYS A 16 -4.621 -3.894 4.625 1.00 0.00 N ATOM 196 CA LYS A 16 -5.510 -3.243 3.638 1.00 0.00 C ATOM 197 C LYS A 16 -5.477 -1.703 3.683 1.00 0.00 C ATOM 198 O LYS A 16 -5.248 -1.100 4.736 1.00 0.00 O ATOM 199 CB LYS A 16 -6.925 -3.823 3.806 1.00 0.00 C ATOM 200 CG LYS A 16 -7.806 -3.616 2.564 1.00 0.00 C ATOM 201 CD LYS A 16 -9.119 -4.391 2.715 1.00 0.00 C ATOM 202 CE LYS A 16 -9.879 -4.412 1.387 1.00 0.00 C ATOM 203 NZ LYS A 16 -11.156 -5.158 1.520 1.00 0.00 N ATOM 0 H LYS A 16 -5.090 -4.094 5.509 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.141 -3.469 2.638 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.852 -4.889 4.020 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.404 -3.357 4.667 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.015 -2.555 2.429 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.276 -3.952 1.673 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.912 -5.411 3.040 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.735 -3.930 3.487 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.081 -3.391 1.063 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.261 -4.874 0.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.731 -5.018 0.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.955 -6.171 1.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.678 -4.808 2.349 1.00 0.00 H new ATOM 217 N PHE A 17 -5.726 -1.082 2.528 1.00 0.00 N ATOM 218 CA PHE A 17 -5.708 0.365 2.257 1.00 0.00 C ATOM 219 C PHE A 17 -6.838 0.804 1.310 1.00 0.00 C ATOM 220 O PHE A 17 -7.299 0.034 0.463 1.00 0.00 O ATOM 221 CB PHE A 17 -4.362 0.758 1.628 1.00 0.00 C ATOM 222 CG PHE A 17 -3.205 0.675 2.594 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.530 -0.543 2.772 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.846 1.800 3.358 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.521 -0.645 3.738 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.817 1.704 4.308 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.169 0.474 4.509 1.00 0.00 C ATOM 0 H PHE A 17 -5.964 -1.615 1.691 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.855 0.867 3.213 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.163 0.107 0.777 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.432 1.775 1.242 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.788 -1.399 2.166 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.362 2.738 3.214 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.013 -1.586 3.890 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.525 2.571 4.881 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.397 0.389 5.260 1.00 0.00 H new ATOM 237 N VAL A 18 -7.233 2.078 1.416 1.00 0.00 N ATOM 238 CA VAL A 18 -8.261 2.714 0.567 1.00 0.00 C ATOM 239 C VAL A 18 -7.784 2.972 -0.871 1.00 0.00 C ATOM 240 O VAL A 18 -8.570 2.828 -1.809 1.00 0.00 O ATOM 241 CB VAL A 18 -8.780 4.003 1.245 1.00 0.00 C ATOM 242 CG1 VAL A 18 -7.710 5.095 1.403 1.00 0.00 C ATOM 243 CG2 VAL A 18 -9.989 4.599 0.518 1.00 0.00 C ATOM 0 H VAL A 18 -6.841 2.715 2.109 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.088 2.010 0.471 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.078 3.676 2.241 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.149 5.968 1.886 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.891 4.716 2.014 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.330 5.377 0.421 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.315 5.502 1.034 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.712 4.846 -0.507 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.802 3.873 0.509 1.00 0.00 H new ATOM 253 N SER A 19 -6.503 3.310 -1.063 1.00 0.00 N ATOM 254 CA SER A 19 -5.914 3.628 -2.372 1.00 0.00 C ATOM 255 C SER A 19 -4.492 3.081 -2.530 1.00 0.00 C ATOM 256 O SER A 19 -3.798 2.796 -1.547 1.00 0.00 O ATOM 257 CB SER A 19 -5.947 5.143 -2.631 1.00 0.00 C ATOM 258 OG SER A 19 -4.818 5.802 -2.088 1.00 0.00 O ATOM 0 H SER A 19 -5.832 3.372 -0.297 1.00 0.00 H new ATOM 0 HA SER A 19 -6.528 3.129 -3.122 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.991 5.326 -3.705 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.855 5.564 -2.199 1.00 0.00 H new ATOM 0 HG SER A 19 -4.952 6.772 -2.134 1.00 0.00 H new ATOM 264 N SER A 20 -4.033 2.989 -3.781 1.00 0.00 N ATOM 265 CA SER A 20 -2.639 2.679 -4.114 1.00 0.00 C ATOM 266 C SER A 20 -1.668 3.734 -3.572 1.00 0.00 C ATOM 267 O SER A 20 -0.575 3.383 -3.140 1.00 0.00 O ATOM 268 CB SER A 20 -2.482 2.555 -5.633 1.00 0.00 C ATOM 269 OG SER A 20 -2.940 3.731 -6.284 1.00 0.00 O ATOM 0 H SER A 20 -4.625 3.129 -4.600 1.00 0.00 H new ATOM 0 HA SER A 20 -2.390 1.730 -3.638 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.435 2.380 -5.882 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.044 1.693 -5.992 1.00 0.00 H new ATOM 0 HG SER A 20 -2.830 3.633 -7.253 1.00 0.00 H new ATOM 275 N ILE A 21 -2.070 5.009 -3.504 1.00 0.00 N ATOM 276 CA ILE A 21 -1.255 6.100 -2.946 1.00 0.00 C ATOM 277 C ILE A 21 -1.020 5.910 -1.442 1.00 0.00 C ATOM 278 O ILE A 21 0.125 6.002 -0.989 1.00 0.00 O ATOM 279 CB ILE A 21 -1.911 7.466 -3.255 1.00 0.00 C ATOM 280 CG1 ILE A 21 -1.952 7.784 -4.769 1.00 0.00 C ATOM 281 CG2 ILE A 21 -1.233 8.602 -2.470 1.00 0.00 C ATOM 282 CD1 ILE A 21 -0.589 7.903 -5.465 1.00 0.00 C ATOM 0 H ILE A 21 -2.982 5.318 -3.839 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.275 6.079 -3.423 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.947 7.391 -2.924 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.527 7.005 -5.269 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.493 8.720 -4.910 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.717 9.549 -2.709 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.322 8.409 -1.401 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.179 8.654 -2.743 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.738 8.127 -6.521 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.013 8.704 -5.002 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.047 6.962 -5.367 1.00 0.00 H new ATOM 294 N ARG A 22 -2.071 5.595 -0.665 1.00 0.00 N ATOM 295 CA ARG A 22 -1.937 5.369 0.787 1.00 0.00 C ATOM 296 C ARG A 22 -1.037 4.167 1.085 1.00 0.00 C ATOM 297 O ARG A 22 -0.238 4.214 2.022 1.00 0.00 O ATOM 298 CB ARG A 22 -3.311 5.204 1.462 1.00 0.00 C ATOM 299 CG ARG A 22 -4.303 6.371 1.295 1.00 0.00 C ATOM 300 CD ARG A 22 -3.725 7.784 1.389 1.00 0.00 C ATOM 301 NE ARG A 22 -3.050 8.034 2.681 1.00 0.00 N ATOM 302 CZ ARG A 22 -2.332 9.097 3.002 1.00 0.00 C ATOM 303 NH1 ARG A 22 -2.144 10.083 2.173 1.00 0.00 N ATOM 304 NH2 ARG A 22 -1.784 9.188 4.178 1.00 0.00 N ATOM 0 H ARG A 22 -3.023 5.491 -1.017 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.463 6.256 1.208 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.778 4.301 1.070 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.150 5.043 2.528 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.791 6.267 0.326 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.078 6.270 2.054 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.015 7.938 0.576 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.526 8.511 1.255 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.148 7.314 3.397 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.557 10.051 1.241 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.584 10.887 2.456 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.907 8.437 4.857 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.231 10.010 4.421 1.00 0.00 H new ATOM 318 N LEU A 23 -1.106 3.131 0.246 1.00 0.00 N ATOM 319 CA LEU A 23 -0.249 1.955 0.321 1.00 0.00 C ATOM 320 C LEU A 23 1.209 2.260 -0.077 1.00 0.00 C ATOM 321 O LEU A 23 2.128 1.883 0.650 1.00 0.00 O ATOM 322 CB LEU A 23 -0.890 0.852 -0.541 1.00 0.00 C ATOM 323 CG LEU A 23 0.005 -0.375 -0.750 1.00 0.00 C ATOM 324 CD1 LEU A 23 0.437 -1.026 0.561 1.00 0.00 C ATOM 325 CD2 LEU A 23 -0.728 -1.417 -1.593 1.00 0.00 C ATOM 0 H LEU A 23 -1.777 3.090 -0.521 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.179 1.612 1.353 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.821 0.534 -0.072 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.149 1.270 -1.514 1.00 0.00 H new ATOM 0 HG LEU A 23 0.901 -0.021 -1.259 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.068 -1.889 0.348 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.996 -0.306 1.158 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.445 -1.349 1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.086 -2.286 -1.737 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.641 -1.722 -1.082 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.981 -0.988 -2.563 1.00 0.00 H new ATOM 337 N ARG A 24 1.452 2.961 -1.194 1.00 0.00 N ATOM 338 CA ARG A 24 2.811 3.240 -1.709 1.00 0.00 C ATOM 339 C ARG A 24 3.689 3.907 -0.659 1.00 0.00 C ATOM 340 O ARG A 24 4.785 3.421 -0.372 1.00 0.00 O ATOM 341 CB ARG A 24 2.718 4.134 -2.959 1.00 0.00 C ATOM 342 CG ARG A 24 2.406 3.315 -4.222 1.00 0.00 C ATOM 343 CD ARG A 24 1.947 4.225 -5.366 1.00 0.00 C ATOM 344 NE ARG A 24 1.595 3.443 -6.568 1.00 0.00 N ATOM 345 CZ ARG A 24 1.137 3.916 -7.713 1.00 0.00 C ATOM 346 NH1 ARG A 24 0.967 5.193 -7.918 1.00 0.00 N ATOM 347 NH2 ARG A 24 0.839 3.108 -8.689 1.00 0.00 N ATOM 0 H ARG A 24 0.710 3.355 -1.773 1.00 0.00 H new ATOM 0 HA ARG A 24 3.273 2.287 -1.968 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.942 4.886 -2.812 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.658 4.668 -3.095 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.292 2.759 -4.528 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.630 2.582 -4.002 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.085 4.809 -5.045 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.739 4.933 -5.610 1.00 0.00 H new ATOM 0 HE ARG A 24 1.718 2.432 -6.508 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.190 5.862 -7.181 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.611 5.523 -8.815 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.959 2.102 -8.573 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.486 3.481 -9.570 1.00 0.00 H new ATOM 361 N SER A 25 3.179 4.974 -0.054 1.00 0.00 N ATOM 362 CA SER A 25 3.878 5.739 0.982 1.00 0.00 C ATOM 363 C SER A 25 3.999 4.978 2.309 1.00 0.00 C ATOM 364 O SER A 25 5.024 5.107 2.978 1.00 0.00 O ATOM 365 CB SER A 25 3.158 7.074 1.174 1.00 0.00 C ATOM 366 OG SER A 25 3.353 7.892 0.029 1.00 0.00 O ATOM 0 H SER A 25 2.252 5.341 -0.271 1.00 0.00 H new ATOM 0 HA SER A 25 4.902 5.910 0.648 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.093 6.904 1.335 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.538 7.579 2.062 1.00 0.00 H new ATOM 0 HG SER A 25 2.889 8.746 0.154 1.00 0.00 H new ATOM 372 N HIS A 26 3.038 4.112 2.663 1.00 0.00 N ATOM 373 CA HIS A 26 3.186 3.182 3.793 1.00 0.00 C ATOM 374 C HIS A 26 4.405 2.271 3.603 1.00 0.00 C ATOM 375 O HIS A 26 5.178 2.087 4.542 1.00 0.00 O ATOM 376 CB HIS A 26 1.905 2.349 3.979 1.00 0.00 C ATOM 377 CG HIS A 26 2.109 1.045 4.720 1.00 0.00 C ATOM 378 ND1 HIS A 26 2.007 0.856 6.078 1.00 0.00 N ATOM 379 CD2 HIS A 26 2.392 -0.177 4.165 1.00 0.00 C ATOM 380 CE1 HIS A 26 2.194 -0.446 6.342 1.00 0.00 C ATOM 381 NE2 HIS A 26 2.429 -1.136 5.201 1.00 0.00 N ATOM 0 H HIS A 26 2.143 4.036 2.179 1.00 0.00 H new ATOM 0 HA HIS A 26 3.348 3.771 4.696 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.172 2.948 4.518 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.481 2.133 2.998 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.821 1.583 6.768 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.558 -0.372 3.116 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.162 -0.884 7.329 1.00 0.00 H new ATOM 389 N ILE A 27 4.629 1.737 2.395 1.00 0.00 N ATOM 390 CA ILE A 27 5.789 0.871 2.141 1.00 0.00 C ATOM 391 C ILE A 27 7.095 1.649 2.349 1.00 0.00 C ATOM 392 O ILE A 27 8.033 1.113 2.936 1.00 0.00 O ATOM 393 CB ILE A 27 5.725 0.181 0.757 1.00 0.00 C ATOM 394 CG1 ILE A 27 4.427 -0.630 0.556 1.00 0.00 C ATOM 395 CG2 ILE A 27 6.932 -0.746 0.584 1.00 0.00 C ATOM 396 CD1 ILE A 27 4.147 -0.926 -0.923 1.00 0.00 C ATOM 0 H ILE A 27 4.028 1.887 1.584 1.00 0.00 H new ATOM 0 HA ILE A 27 5.763 0.061 2.870 1.00 0.00 H new ATOM 0 HB ILE A 27 5.738 0.971 0.006 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.500 -1.569 1.104 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.588 -0.078 0.979 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.883 -1.229 -0.392 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.851 -0.164 0.654 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.923 -1.505 1.366 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.224 -1.498 -1.011 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.046 0.012 -1.469 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.972 -1.502 -1.341 1.00 0.00 H new ATOM 408 N ARG A 28 7.161 2.923 1.949 1.00 0.00 N ATOM 409 CA ARG A 28 8.376 3.737 2.125 1.00 0.00 C ATOM 410 C ARG A 28 8.634 4.108 3.588 1.00 0.00 C ATOM 411 O ARG A 28 9.779 4.069 4.035 1.00 0.00 O ATOM 412 CB ARG A 28 8.324 4.999 1.251 1.00 0.00 C ATOM 413 CG ARG A 28 7.965 4.787 -0.232 1.00 0.00 C ATOM 414 CD ARG A 28 8.642 3.569 -0.872 1.00 0.00 C ATOM 415 NE ARG A 28 8.534 3.571 -2.341 1.00 0.00 N ATOM 416 CZ ARG A 28 7.564 3.089 -3.089 1.00 0.00 C ATOM 417 NH1 ARG A 28 6.432 2.645 -2.621 1.00 0.00 N ATOM 418 NH2 ARG A 28 7.752 3.037 -4.369 1.00 0.00 N ATOM 0 H ARG A 28 6.389 3.416 1.501 1.00 0.00 H new ATOM 0 HA ARG A 28 9.212 3.117 1.801 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.597 5.686 1.684 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.296 5.490 1.301 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.884 4.677 -0.321 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.242 5.680 -0.793 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.694 3.551 -0.588 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.191 2.658 -0.479 1.00 0.00 H new ATOM 0 HE ARG A 28 9.311 4.001 -2.843 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.255 2.658 -1.617 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.723 2.284 -3.259 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.631 3.364 -4.769 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.021 2.669 -4.977 1.00 0.00 H new ATOM 432 N GLU A 29 7.582 4.423 4.343 1.00 0.00 N ATOM 433 CA GLU A 29 7.678 4.822 5.755 1.00 0.00 C ATOM 434 C GLU A 29 7.892 3.641 6.718 1.00 0.00 C ATOM 435 O GLU A 29 8.588 3.793 7.724 1.00 0.00 O ATOM 436 CB GLU A 29 6.408 5.593 6.157 1.00 0.00 C ATOM 437 CG GLU A 29 6.291 6.984 5.514 1.00 0.00 C ATOM 438 CD GLU A 29 7.335 7.969 6.075 1.00 0.00 C ATOM 439 OE1 GLU A 29 7.098 8.564 7.155 1.00 0.00 O ATOM 440 OE2 GLU A 29 8.399 8.165 5.438 1.00 0.00 O ATOM 0 H GLU A 29 6.625 4.409 3.991 1.00 0.00 H new ATOM 0 HA GLU A 29 8.562 5.455 5.841 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.534 5.002 5.882 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.390 5.703 7.241 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.418 6.896 4.435 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.290 7.380 5.686 1.00 0.00 H new ATOM 447 N VAL A 30 7.308 2.471 6.425 1.00 0.00 N ATOM 448 CA VAL A 30 7.244 1.319 7.349 1.00 0.00 C ATOM 449 C VAL A 30 8.143 0.155 6.925 1.00 0.00 C ATOM 450 O VAL A 30 8.714 -0.519 7.786 1.00 0.00 O ATOM 451 CB VAL A 30 5.779 0.855 7.539 1.00 0.00 C ATOM 452 CG1 VAL A 30 5.642 -0.244 8.602 1.00 0.00 C ATOM 453 CG2 VAL A 30 4.879 2.021 7.978 1.00 0.00 C ATOM 0 H VAL A 30 6.859 2.291 5.527 1.00 0.00 H new ATOM 0 HA VAL A 30 7.632 1.664 8.307 1.00 0.00 H new ATOM 0 HB VAL A 30 5.471 0.466 6.568 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.595 -0.532 8.695 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.232 -1.111 8.307 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.002 0.130 9.561 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.857 1.664 8.103 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.241 2.424 8.924 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.900 2.803 7.219 1.00 0.00 H new ATOM 463 N HIS A 31 8.315 -0.070 5.619 1.00 0.00 N ATOM 464 CA HIS A 31 9.110 -1.186 5.077 1.00 0.00 C ATOM 465 C HIS A 31 10.413 -0.734 4.386 1.00 0.00 C ATOM 466 O HIS A 31 11.291 -1.561 4.126 1.00 0.00 O ATOM 467 CB HIS A 31 8.221 -2.041 4.159 1.00 0.00 C ATOM 468 CG HIS A 31 6.947 -2.527 4.814 1.00 0.00 C ATOM 469 ND1 HIS A 31 6.853 -3.282 5.959 1.00 0.00 N ATOM 470 CD2 HIS A 31 5.672 -2.340 4.359 1.00 0.00 C ATOM 471 CE1 HIS A 31 5.558 -3.550 6.186 1.00 0.00 C ATOM 472 NE2 HIS A 31 4.779 -2.998 5.226 1.00 0.00 N ATOM 0 H HIS A 31 7.903 0.522 4.897 1.00 0.00 H new ATOM 0 HA HIS A 31 9.448 -1.797 5.914 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.963 -1.458 3.275 1.00 0.00 H new ATOM 0 HB3 HIS A 31 8.793 -2.903 3.817 1.00 0.00 H new ATOM 0 HD1 HIS A 31 7.635 -3.587 6.538 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.395 -1.779 3.479 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.188 -4.127 7.020 1.00 0.00 H new ATOM 480 N GLY A 32 10.575 0.569 4.121 1.00 0.00 N ATOM 481 CA GLY A 32 11.818 1.179 3.632 1.00 0.00 C ATOM 482 C GLY A 32 12.264 0.758 2.225 1.00 0.00 C ATOM 483 O GLY A 32 13.466 0.745 1.947 1.00 0.00 O ATOM 0 H GLY A 32 9.823 1.247 4.245 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.698 2.262 3.645 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.618 0.939 4.333 1.00 0.00 H new ATOM 487 N ALA A 33 11.329 0.393 1.340 1.00 0.00 N ATOM 488 CA ALA A 33 11.613 -0.032 -0.022 1.00 0.00 C ATOM 489 C ALA A 33 12.291 1.077 -0.844 1.00 0.00 C ATOM 490 O ALA A 33 11.903 2.247 -0.824 1.00 0.00 O ATOM 491 CB ALA A 33 10.321 -0.516 -0.692 1.00 0.00 C ATOM 0 H ALA A 33 10.334 0.387 1.563 1.00 0.00 H new ATOM 0 HA ALA A 33 12.321 -0.860 0.020 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.537 -0.834 -1.712 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.912 -1.355 -0.130 1.00 0.00 H new ATOM 0 HB3 ALA A 33 9.595 0.296 -0.711 1.00 0.00 H new ATOM 497 N ALA A 34 13.293 0.656 -1.605 1.00 0.00 N ATOM 498 CA ALA A 34 14.152 1.497 -2.448 1.00 0.00 C ATOM 499 C ALA A 34 13.557 1.848 -3.837 1.00 0.00 C ATOM 500 O ALA A 34 14.253 2.408 -4.691 1.00 0.00 O ATOM 501 CB ALA A 34 15.528 0.821 -2.542 1.00 0.00 C ATOM 0 H ALA A 34 13.546 -0.331 -1.658 1.00 0.00 H new ATOM 0 HA ALA A 34 14.242 2.474 -1.973 1.00 0.00 H new ATOM 0 HB1 ALA A 34 16.189 1.425 -3.164 1.00 0.00 H new ATOM 0 HB2 ALA A 34 15.956 0.726 -1.544 1.00 0.00 H new ATOM 0 HB3 ALA A 34 15.418 -0.169 -2.985 1.00 0.00 H new ATOM 507 N GLN A 35 12.281 1.512 -4.071 1.00 0.00 N ATOM 508 CA GLN A 35 11.522 1.788 -5.304 1.00 0.00 C ATOM 509 C GLN A 35 11.158 3.281 -5.427 1.00 0.00 C ATOM 510 O GLN A 35 11.603 3.927 -6.401 1.00 0.00 O ATOM 511 CB GLN A 35 10.289 0.863 -5.329 1.00 0.00 C ATOM 512 CG GLN A 35 9.448 1.010 -6.611 1.00 0.00 C ATOM 513 CD GLN A 35 8.107 0.279 -6.503 1.00 0.00 C ATOM 514 OE1 GLN A 35 7.085 0.854 -6.141 1.00 0.00 O ATOM 515 NE2 GLN A 35 8.050 -1.008 -6.782 1.00 0.00 N ATOM 516 OXT GLN A 35 10.398 3.784 -4.568 1.00 0.00 O ATOM 0 H GLN A 35 11.722 1.018 -3.376 1.00 0.00 H new ATOM 0 HA GLN A 35 12.137 1.574 -6.178 1.00 0.00 H new ATOM 0 HB2 GLN A 35 10.617 -0.172 -5.234 1.00 0.00 H new ATOM 0 HB3 GLN A 35 9.662 1.080 -4.464 1.00 0.00 H new ATOM 0 HG2 GLN A 35 9.270 2.067 -6.809 1.00 0.00 H new ATOM 0 HG3 GLN A 35 10.008 0.617 -7.459 1.00 0.00 H new ATOM 0 HE21 GLN A 35 8.890 -1.502 -7.084 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.166 -1.510 -6.696 1.00 0.00 H new TER 525 GLN A 35 HETATM 526 ZN ZN A 101 2.864 -2.982 4.918 1.00 0.00 ZN