USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 263 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 21:sc= 0.25 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 98:sc= 0.00407 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc=-0.00711 X(o=-0.0071,f=-0.063) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.323 -26.915 -7.249 1.00 0.00 N ATOM 2 CA GLY A 1 -5.206 -26.524 -8.090 1.00 0.00 C ATOM 3 C GLY A 1 -4.211 -25.644 -7.361 1.00 0.00 C ATOM 4 O GLY A 1 -3.350 -26.140 -6.634 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.974 -27.515 -7.794 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.970 -27.445 -6.427 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.826 -26.065 -6.923 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.698 -27.418 -8.453 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.582 -25.994 -8.965 1.00 0.00 H new ATOM 8 N SER A 2 -4.326 -24.334 -7.555 1.00 0.00 N ATOM 9 CA SER A 2 -3.425 -23.384 -6.914 1.00 0.00 C ATOM 10 C SER A 2 -4.210 -22.287 -6.201 1.00 0.00 C ATOM 11 O SER A 2 -5.106 -21.673 -6.781 1.00 0.00 O ATOM 12 CB SER A 2 -2.484 -22.763 -7.949 1.00 0.00 C ATOM 13 OG SER A 2 -3.207 -22.013 -8.910 1.00 0.00 O ATOM 0 H SER A 2 -5.035 -23.906 -8.151 1.00 0.00 H new ATOM 0 HA SER A 2 -2.834 -23.924 -6.174 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.762 -22.118 -7.448 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.917 -23.549 -8.448 1.00 0.00 H new ATOM 0 HG SER A 2 -4.086 -21.776 -8.546 1.00 0.00 H new ATOM 19 N SER A 3 -3.866 -22.047 -4.940 1.00 0.00 N ATOM 20 CA SER A 3 -4.541 -21.027 -4.145 1.00 0.00 C ATOM 21 C SER A 3 -4.196 -19.629 -4.650 1.00 0.00 C ATOM 22 O SER A 3 -3.039 -19.212 -4.616 1.00 0.00 O ATOM 23 CB SER A 3 -4.152 -21.159 -2.672 1.00 0.00 C ATOM 24 OG SER A 3 -5.067 -20.468 -1.839 1.00 0.00 O ATOM 0 H SER A 3 -3.124 -22.544 -4.447 1.00 0.00 H new ATOM 0 HA SER A 3 -5.616 -21.176 -4.245 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.125 -22.212 -2.393 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.148 -20.763 -2.521 1.00 0.00 H new ATOM 0 HG SER A 3 -4.797 -20.569 -0.902 1.00 0.00 H new ATOM 30 N GLY A 4 -5.211 -18.909 -5.120 1.00 0.00 N ATOM 31 CA GLY A 4 -4.996 -17.566 -5.625 1.00 0.00 C ATOM 32 C GLY A 4 -6.287 -16.891 -6.045 1.00 0.00 C ATOM 33 O GLY A 4 -6.874 -17.241 -7.068 1.00 0.00 O ATOM 0 H GLY A 4 -6.178 -19.232 -5.160 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.509 -16.966 -4.856 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.317 -17.606 -6.476 1.00 0.00 H new ATOM 37 N SER A 5 -6.732 -15.922 -5.251 1.00 0.00 N ATOM 38 CA SER A 5 -7.965 -15.200 -5.542 1.00 0.00 C ATOM 39 C SER A 5 -7.670 -13.898 -6.280 1.00 0.00 C ATOM 40 O SER A 5 -6.514 -13.499 -6.421 1.00 0.00 O ATOM 41 CB SER A 5 -8.726 -14.905 -4.248 1.00 0.00 C ATOM 42 OG SER A 5 -9.021 -16.100 -3.547 1.00 0.00 O ATOM 0 H SER A 5 -6.257 -15.619 -4.401 1.00 0.00 H new ATOM 0 HA SER A 5 -8.583 -15.829 -6.183 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.132 -14.246 -3.615 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.651 -14.377 -4.479 1.00 0.00 H new ATOM 0 HG SER A 5 -9.506 -15.885 -2.723 1.00 0.00 H new ATOM 48 N SER A 6 -8.725 -13.239 -6.750 1.00 0.00 N ATOM 49 CA SER A 6 -8.581 -11.984 -7.477 1.00 0.00 C ATOM 50 C SER A 6 -8.278 -10.834 -6.521 1.00 0.00 C ATOM 51 O SER A 6 -8.749 -10.816 -5.385 1.00 0.00 O ATOM 52 CB SER A 6 -9.854 -11.681 -8.271 1.00 0.00 C ATOM 53 OG SER A 6 -10.042 -12.623 -9.312 1.00 0.00 O ATOM 0 H SER A 6 -9.689 -13.554 -6.640 1.00 0.00 H new ATOM 0 HA SER A 6 -7.746 -12.087 -8.169 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.715 -11.696 -7.603 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.794 -10.677 -8.691 1.00 0.00 H new ATOM 0 HG SER A 6 -10.863 -12.409 -9.803 1.00 0.00 H new ATOM 59 N GLY A 7 -7.488 -9.874 -6.992 1.00 0.00 N ATOM 60 CA GLY A 7 -7.135 -8.733 -6.168 1.00 0.00 C ATOM 61 C GLY A 7 -5.904 -8.008 -6.677 1.00 0.00 C ATOM 62 O GLY A 7 -5.483 -8.210 -7.816 1.00 0.00 O ATOM 0 H GLY A 7 -7.086 -9.866 -7.930 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.974 -8.038 -6.136 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.959 -9.068 -5.146 1.00 0.00 H new ATOM 66 N TYR A 8 -5.327 -7.161 -5.832 1.00 0.00 N ATOM 67 CA TYR A 8 -4.140 -6.401 -6.204 1.00 0.00 C ATOM 68 C TYR A 8 -2.918 -6.884 -5.428 1.00 0.00 C ATOM 69 O TYR A 8 -3.011 -7.221 -4.248 1.00 0.00 O ATOM 70 CB TYR A 8 -4.363 -4.909 -5.949 1.00 0.00 C ATOM 71 CG TYR A 8 -5.647 -4.379 -6.545 1.00 0.00 C ATOM 72 CD1 TYR A 8 -5.715 -4.010 -7.883 1.00 0.00 C ATOM 73 CD2 TYR A 8 -6.793 -4.245 -5.770 1.00 0.00 C ATOM 74 CE1 TYR A 8 -6.886 -3.524 -8.432 1.00 0.00 C ATOM 75 CE2 TYR A 8 -7.969 -3.762 -6.311 1.00 0.00 C ATOM 76 CZ TYR A 8 -8.010 -3.402 -7.642 1.00 0.00 C ATOM 77 OH TYR A 8 -9.179 -2.919 -8.184 1.00 0.00 O ATOM 0 H TYR A 8 -5.662 -6.984 -4.885 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.958 -6.558 -7.267 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.370 -4.730 -4.874 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.523 -4.349 -6.360 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.837 -4.105 -8.505 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.764 -4.523 -4.727 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.921 -3.241 -9.474 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.851 -3.667 -5.695 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.875 -2.897 -7.494 1.00 0.00 H new ATOM 87 N VAL A 9 -1.772 -6.913 -6.101 1.00 0.00 N ATOM 88 CA VAL A 9 -0.530 -7.352 -5.476 1.00 0.00 C ATOM 89 C VAL A 9 0.594 -6.354 -5.725 1.00 0.00 C ATOM 90 O VAL A 9 0.692 -5.769 -6.805 1.00 0.00 O ATOM 91 CB VAL A 9 -0.098 -8.736 -5.997 1.00 0.00 C ATOM 92 CG1 VAL A 9 1.119 -9.238 -5.235 1.00 0.00 C ATOM 93 CG2 VAL A 9 -1.248 -9.726 -5.895 1.00 0.00 C ATOM 0 H VAL A 9 -1.678 -6.638 -7.079 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.721 -7.419 -4.405 1.00 0.00 H new ATOM 0 HB VAL A 9 0.176 -8.640 -7.048 1.00 0.00 H new ATOM 0 HG11 VAL A 9 1.409 -10.217 -5.617 1.00 0.00 H new ATOM 0 HG12 VAL A 9 1.944 -8.538 -5.366 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.877 -9.319 -4.175 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -0.925 -10.698 -6.267 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -1.556 -9.820 -4.854 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.088 -9.370 -6.491 1.00 0.00 H new ATOM 103 N CYS A 10 1.442 -6.162 -4.721 1.00 0.00 N ATOM 104 CA CYS A 10 2.561 -5.234 -4.830 1.00 0.00 C ATOM 105 C CYS A 10 3.435 -5.574 -6.034 1.00 0.00 C ATOM 106 O CYS A 10 3.514 -6.729 -6.450 1.00 0.00 O ATOM 107 CB CYS A 10 3.402 -5.263 -3.552 1.00 0.00 C ATOM 108 SG CYS A 10 4.320 -3.723 -3.230 1.00 0.00 S ATOM 0 H CYS A 10 1.376 -6.638 -3.821 1.00 0.00 H new ATOM 0 HA CYS A 10 2.156 -4.231 -4.968 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.748 -5.467 -2.704 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.110 -6.089 -3.615 1.00 0.00 H new ATOM 113 N ALA A 11 4.088 -4.559 -6.589 1.00 0.00 N ATOM 114 CA ALA A 11 4.958 -4.750 -7.744 1.00 0.00 C ATOM 115 C ALA A 11 6.415 -4.890 -7.317 1.00 0.00 C ATOM 116 O ALA A 11 7.291 -5.156 -8.140 1.00 0.00 O ATOM 117 CB ALA A 11 4.801 -3.593 -8.719 1.00 0.00 C ATOM 0 H ALA A 11 4.032 -3.596 -6.258 1.00 0.00 H new ATOM 0 HA ALA A 11 4.662 -5.674 -8.242 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.456 -3.748 -9.576 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.766 -3.540 -9.058 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.068 -2.660 -8.223 1.00 0.00 H new ATOM 123 N LEU A 12 6.668 -4.709 -6.025 1.00 0.00 N ATOM 124 CA LEU A 12 8.020 -4.815 -5.488 1.00 0.00 C ATOM 125 C LEU A 12 8.173 -6.076 -4.643 1.00 0.00 C ATOM 126 O LEU A 12 8.895 -7.002 -5.014 1.00 0.00 O ATOM 127 CB LEU A 12 8.355 -3.581 -4.649 1.00 0.00 C ATOM 128 CG LEU A 12 7.683 -2.276 -5.077 1.00 0.00 C ATOM 129 CD1 LEU A 12 8.265 -1.099 -4.310 1.00 0.00 C ATOM 130 CD2 LEU A 12 7.834 -2.065 -6.576 1.00 0.00 C ATOM 0 H LEU A 12 5.955 -4.488 -5.330 1.00 0.00 H new ATOM 0 HA LEU A 12 8.714 -4.876 -6.327 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.081 -3.785 -3.614 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.435 -3.434 -4.670 1.00 0.00 H new ATOM 0 HG LEU A 12 6.620 -2.344 -4.845 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.774 -0.179 -4.628 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.104 -1.245 -3.242 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.334 -1.028 -4.509 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.350 -1.132 -6.863 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.892 -2.018 -6.832 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.368 -2.894 -7.109 1.00 0.00 H new ATOM 142 N CYS A 13 7.488 -6.105 -3.505 1.00 0.00 N ATOM 143 CA CYS A 13 7.545 -7.252 -2.607 1.00 0.00 C ATOM 144 C CYS A 13 6.598 -8.355 -3.071 1.00 0.00 C ATOM 145 O CYS A 13 6.644 -9.480 -2.571 1.00 0.00 O ATOM 146 CB CYS A 13 7.191 -6.828 -1.180 1.00 0.00 C ATOM 147 SG CYS A 13 5.480 -6.234 -0.984 1.00 0.00 S ATOM 0 H CYS A 13 6.887 -5.347 -3.183 1.00 0.00 H new ATOM 0 HA CYS A 13 8.563 -7.642 -2.621 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.350 -7.674 -0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.876 -6.040 -0.866 1.00 0.00 H new ATOM 152 N LEU A 14 5.740 -8.025 -4.030 1.00 0.00 N ATOM 153 CA LEU A 14 4.781 -8.986 -4.563 1.00 0.00 C ATOM 154 C LEU A 14 3.879 -9.526 -3.458 1.00 0.00 C ATOM 155 O LEU A 14 3.655 -10.732 -3.358 1.00 0.00 O ATOM 156 CB LEU A 14 5.514 -10.141 -5.248 1.00 0.00 C ATOM 157 CG LEU A 14 6.094 -9.842 -6.631 1.00 0.00 C ATOM 158 CD1 LEU A 14 4.979 -9.629 -7.643 1.00 0.00 C ATOM 159 CD2 LEU A 14 7.006 -8.625 -6.575 1.00 0.00 C ATOM 0 H LEU A 14 5.689 -7.099 -4.454 1.00 0.00 H new ATOM 0 HA LEU A 14 4.159 -8.472 -5.296 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.326 -10.466 -4.598 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.824 -10.980 -5.339 1.00 0.00 H new ATOM 0 HG LEU A 14 6.686 -10.700 -6.949 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.411 -9.417 -8.621 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.366 -10.528 -7.704 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.360 -8.788 -7.330 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.410 -8.427 -7.568 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.437 -7.759 -6.235 1.00 0.00 H new ATOM 0 HD23 LEU A 14 7.825 -8.816 -5.882 1.00 0.00 H new ATOM 171 N LYS A 15 3.363 -8.624 -2.630 1.00 0.00 N ATOM 172 CA LYS A 15 2.482 -9.008 -1.533 1.00 0.00 C ATOM 173 C LYS A 15 1.033 -8.649 -1.848 1.00 0.00 C ATOM 174 O LYS A 15 0.758 -7.619 -2.465 1.00 0.00 O ATOM 175 CB LYS A 15 2.918 -8.321 -0.237 1.00 0.00 C ATOM 176 CG LYS A 15 2.018 -8.628 0.947 1.00 0.00 C ATOM 177 CD LYS A 15 2.720 -8.356 2.267 1.00 0.00 C ATOM 178 CE LYS A 15 1.754 -8.435 3.439 1.00 0.00 C ATOM 179 NZ LYS A 15 2.240 -7.656 4.612 1.00 0.00 N ATOM 0 H LYS A 15 3.540 -7.622 -2.698 1.00 0.00 H new ATOM 0 HA LYS A 15 2.551 -10.088 -1.406 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.936 -8.628 0.002 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.939 -7.243 -0.397 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.113 -8.023 0.884 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.707 -9.672 0.908 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.524 -9.078 2.408 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.180 -7.368 2.239 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.779 -8.058 3.132 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.617 -9.477 3.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.554 -7.735 5.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.159 -8.032 4.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.347 -6.657 4.345 1.00 0.00 H new ATOM 193 N LYS A 16 0.110 -9.502 -1.419 1.00 0.00 N ATOM 194 CA LYS A 16 -1.311 -9.275 -1.652 1.00 0.00 C ATOM 195 C LYS A 16 -1.885 -8.313 -0.616 1.00 0.00 C ATOM 196 O LYS A 16 -1.378 -8.214 0.501 1.00 0.00 O ATOM 197 CB LYS A 16 -2.075 -10.600 -1.611 1.00 0.00 C ATOM 198 CG LYS A 16 -3.308 -10.619 -2.497 1.00 0.00 C ATOM 199 CD LYS A 16 -3.831 -12.033 -2.695 1.00 0.00 C ATOM 200 CE LYS A 16 -4.513 -12.191 -4.045 1.00 0.00 C ATOM 201 NZ LYS A 16 -3.556 -12.618 -5.103 1.00 0.00 N ATOM 0 H LYS A 16 0.321 -10.359 -0.907 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.424 -8.828 -2.640 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.406 -11.405 -1.916 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.373 -10.806 -0.583 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.087 -10.001 -2.051 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.068 -10.180 -3.465 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.006 -12.741 -2.618 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.535 -12.276 -1.900 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.315 -12.925 -3.963 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.974 -11.246 -4.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.059 -12.715 -6.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.804 -11.906 -5.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.135 -13.532 -4.842 1.00 0.00 H new ATOM 215 N PHE A 17 -2.946 -7.607 -0.995 1.00 0.00 N ATOM 216 CA PHE A 17 -3.589 -6.654 -0.098 1.00 0.00 C ATOM 217 C PHE A 17 -5.108 -6.772 -0.178 1.00 0.00 C ATOM 218 O PHE A 17 -5.641 -7.536 -0.983 1.00 0.00 O ATOM 219 CB PHE A 17 -3.158 -5.227 -0.443 1.00 0.00 C ATOM 220 CG PHE A 17 -1.708 -4.954 -0.164 1.00 0.00 C ATOM 221 CD1 PHE A 17 -0.717 -5.559 -0.920 1.00 0.00 C ATOM 222 CD2 PHE A 17 -1.335 -4.093 0.856 1.00 0.00 C ATOM 223 CE1 PHE A 17 0.618 -5.310 -0.666 1.00 0.00 C ATOM 224 CE2 PHE A 17 -0.002 -3.840 1.115 1.00 0.00 C ATOM 225 CZ PHE A 17 0.976 -4.450 0.354 1.00 0.00 C ATOM 0 H PHE A 17 -3.378 -7.677 -1.916 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.278 -6.884 0.921 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.358 -5.041 -1.498 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.768 -4.525 0.126 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.991 -6.233 -1.718 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.095 -3.614 1.455 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.380 -5.787 -1.264 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.275 -3.166 1.912 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.019 -4.255 0.556 1.00 0.00 H new ATOM 235 N VAL A 18 -5.800 -6.010 0.664 1.00 0.00 N ATOM 236 CA VAL A 18 -7.257 -6.028 0.690 1.00 0.00 C ATOM 237 C VAL A 18 -7.837 -5.210 -0.459 1.00 0.00 C ATOM 238 O VAL A 18 -8.901 -5.532 -0.989 1.00 0.00 O ATOM 239 CB VAL A 18 -7.802 -5.480 2.022 1.00 0.00 C ATOM 240 CG1 VAL A 18 -7.159 -4.141 2.351 1.00 0.00 C ATOM 241 CG2 VAL A 18 -9.317 -5.354 1.966 1.00 0.00 C ATOM 0 H VAL A 18 -5.374 -5.373 1.337 1.00 0.00 H new ATOM 0 HA VAL A 18 -7.563 -7.069 0.582 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.548 -6.183 2.816 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.556 -3.769 3.295 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.080 -4.267 2.436 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.380 -3.427 1.558 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.685 -4.965 2.916 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.596 -4.673 1.162 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.757 -6.334 1.780 1.00 0.00 H new ATOM 251 N SER A 19 -7.131 -4.151 -0.839 1.00 0.00 N ATOM 252 CA SER A 19 -7.577 -3.284 -1.924 1.00 0.00 C ATOM 253 C SER A 19 -6.386 -2.665 -2.649 1.00 0.00 C ATOM 254 O SER A 19 -5.242 -2.803 -2.218 1.00 0.00 O ATOM 255 CB SER A 19 -8.488 -2.180 -1.381 1.00 0.00 C ATOM 256 OG SER A 19 -9.687 -2.722 -0.856 1.00 0.00 O ATOM 0 H SER A 19 -6.248 -3.872 -0.412 1.00 0.00 H new ATOM 0 HA SER A 19 -8.137 -3.891 -2.635 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.966 -1.623 -0.603 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.722 -1.473 -2.177 1.00 0.00 H new ATOM 0 HG SER A 19 -10.251 -1.997 -0.514 1.00 0.00 H new ATOM 262 N SER A 20 -6.665 -1.981 -3.755 1.00 0.00 N ATOM 263 CA SER A 20 -5.618 -1.344 -4.544 1.00 0.00 C ATOM 264 C SER A 20 -5.058 -0.124 -3.819 1.00 0.00 C ATOM 265 O SER A 20 -3.844 0.073 -3.758 1.00 0.00 O ATOM 266 CB SER A 20 -6.160 -0.933 -5.914 1.00 0.00 C ATOM 267 OG SER A 20 -5.105 -0.665 -6.821 1.00 0.00 O ATOM 0 H SER A 20 -7.607 -1.854 -4.124 1.00 0.00 H new ATOM 0 HA SER A 20 -4.812 -2.065 -4.682 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.792 -1.727 -6.311 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.788 -0.048 -5.810 1.00 0.00 H new ATOM 0 HG SER A 20 -4.951 -1.451 -7.385 1.00 0.00 H new ATOM 273 N ILE A 21 -5.952 0.693 -3.272 1.00 0.00 N ATOM 274 CA ILE A 21 -5.549 1.894 -2.551 1.00 0.00 C ATOM 275 C ILE A 21 -4.534 1.565 -1.461 1.00 0.00 C ATOM 276 O ILE A 21 -3.461 2.166 -1.396 1.00 0.00 O ATOM 277 CB ILE A 21 -6.759 2.601 -1.913 1.00 0.00 C ATOM 278 CG1 ILE A 21 -7.686 3.152 -2.999 1.00 0.00 C ATOM 279 CG2 ILE A 21 -6.294 3.717 -0.990 1.00 0.00 C ATOM 280 CD1 ILE A 21 -7.000 4.105 -3.952 1.00 0.00 C ATOM 0 H ILE A 21 -6.960 0.545 -3.314 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.092 2.562 -3.281 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.315 1.874 -1.321 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -8.102 2.320 -3.567 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -8.523 3.665 -2.525 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -7.161 4.207 -0.547 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.670 3.299 -0.200 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.718 4.445 -1.561 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -7.717 4.456 -4.695 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.608 4.956 -3.396 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.180 3.591 -4.454 1.00 0.00 H new ATOM 292 N ARG A 22 -4.880 0.607 -0.607 1.00 0.00 N ATOM 293 CA ARG A 22 -3.999 0.197 0.480 1.00 0.00 C ATOM 294 C ARG A 22 -2.657 -0.286 -0.061 1.00 0.00 C ATOM 295 O ARG A 22 -1.649 -0.274 0.648 1.00 0.00 O ATOM 296 CB ARG A 22 -4.656 -0.909 1.308 1.00 0.00 C ATOM 297 CG ARG A 22 -5.697 -0.397 2.290 1.00 0.00 C ATOM 298 CD ARG A 22 -6.907 0.179 1.570 1.00 0.00 C ATOM 299 NE ARG A 22 -8.132 0.024 2.349 1.00 0.00 N ATOM 300 CZ ARG A 22 -9.203 0.796 2.196 1.00 0.00 C ATOM 301 NH1 ARG A 22 -9.198 1.771 1.298 1.00 0.00 N ATOM 302 NH2 ARG A 22 -10.281 0.593 2.943 1.00 0.00 N ATOM 0 H ARG A 22 -5.764 0.100 -0.647 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.823 1.063 1.118 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.126 -1.625 0.634 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.884 -1.447 1.858 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.014 -1.210 2.943 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.253 0.368 2.927 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.738 1.236 1.366 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.025 -0.316 0.606 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.168 -0.717 3.049 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.371 1.930 0.723 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.021 2.362 1.182 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.288 -0.156 3.635 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.102 1.186 2.825 1.00 0.00 H new ATOM 316 N LEU A 23 -2.651 -0.713 -1.319 1.00 0.00 N ATOM 317 CA LEU A 23 -1.432 -1.202 -1.955 1.00 0.00 C ATOM 318 C LEU A 23 -0.596 -0.044 -2.491 1.00 0.00 C ATOM 319 O LEU A 23 0.588 0.076 -2.177 1.00 0.00 O ATOM 320 CB LEU A 23 -1.778 -2.166 -3.091 1.00 0.00 C ATOM 321 CG LEU A 23 -0.698 -2.364 -4.155 1.00 0.00 C ATOM 322 CD1 LEU A 23 0.634 -2.704 -3.506 1.00 0.00 C ATOM 323 CD2 LEU A 23 -1.109 -3.452 -5.136 1.00 0.00 C ATOM 0 H LEU A 23 -3.476 -0.731 -1.919 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.846 -1.731 -1.204 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.015 -3.137 -2.657 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.683 -1.807 -3.582 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.582 -1.431 -4.706 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.391 -2.841 -4.279 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.934 -1.891 -2.844 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.533 -3.623 -2.929 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.329 -3.579 -5.886 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.253 -4.390 -4.600 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.040 -3.167 -5.626 1.00 0.00 H new ATOM 335 N ARG A 24 -1.221 0.805 -3.300 1.00 0.00 N ATOM 336 CA ARG A 24 -0.535 1.954 -3.879 1.00 0.00 C ATOM 337 C ARG A 24 0.280 2.691 -2.820 1.00 0.00 C ATOM 338 O ARG A 24 1.498 2.821 -2.938 1.00 0.00 O ATOM 339 CB ARG A 24 -1.544 2.909 -4.518 1.00 0.00 C ATOM 340 CG ARG A 24 -2.313 2.296 -5.678 1.00 0.00 C ATOM 341 CD ARG A 24 -3.178 3.331 -6.381 1.00 0.00 C ATOM 342 NE ARG A 24 -2.432 4.066 -7.399 1.00 0.00 N ATOM 343 CZ ARG A 24 -2.242 3.621 -8.636 1.00 0.00 C ATOM 344 NH1 ARG A 24 -2.741 2.449 -9.006 1.00 0.00 N ATOM 345 NH2 ARG A 24 -1.553 4.348 -9.506 1.00 0.00 N ATOM 0 H ARG A 24 -2.201 0.719 -3.569 1.00 0.00 H new ATOM 0 HA ARG A 24 0.146 1.589 -4.648 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.252 3.238 -3.757 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -1.019 3.797 -4.870 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.613 1.861 -6.391 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.941 1.484 -5.311 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.032 2.836 -6.844 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.575 4.031 -5.646 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.035 4.971 -7.146 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.272 1.888 -8.340 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.594 2.109 -9.956 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -1.168 5.250 -9.225 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.408 4.005 -10.456 1.00 0.00 H new ATOM 359 N SER A 25 -0.402 3.173 -1.785 1.00 0.00 N ATOM 360 CA SER A 25 0.257 3.901 -0.708 1.00 0.00 C ATOM 361 C SER A 25 1.323 3.037 -0.041 1.00 0.00 C ATOM 362 O SER A 25 2.440 3.492 0.208 1.00 0.00 O ATOM 363 CB SER A 25 -0.770 4.356 0.332 1.00 0.00 C ATOM 364 OG SER A 25 -0.315 5.500 1.032 1.00 0.00 O ATOM 0 H SER A 25 -1.410 3.072 -1.670 1.00 0.00 H new ATOM 0 HA SER A 25 0.741 4.778 -1.139 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.716 4.580 -0.161 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.961 3.547 1.037 1.00 0.00 H new ATOM 0 HG SER A 25 -0.990 5.771 1.689 1.00 0.00 H new ATOM 370 N HIS A 26 0.970 1.788 0.246 1.00 0.00 N ATOM 371 CA HIS A 26 1.896 0.859 0.883 1.00 0.00 C ATOM 372 C HIS A 26 3.274 0.934 0.233 1.00 0.00 C ATOM 373 O HIS A 26 4.297 0.806 0.908 1.00 0.00 O ATOM 374 CB HIS A 26 1.357 -0.569 0.799 1.00 0.00 C ATOM 375 CG HIS A 26 2.430 -1.614 0.780 1.00 0.00 C ATOM 376 ND1 HIS A 26 2.872 -2.260 1.916 1.00 0.00 N ATOM 377 CD2 HIS A 26 3.149 -2.126 -0.246 1.00 0.00 C ATOM 378 CE1 HIS A 26 3.818 -3.122 1.589 1.00 0.00 C ATOM 379 NE2 HIS A 26 4.005 -3.061 0.283 1.00 0.00 N ATOM 0 H HIS A 26 0.049 1.396 0.047 1.00 0.00 H new ATOM 0 HA HIS A 26 1.992 1.142 1.931 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.699 -0.751 1.649 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.750 -0.667 -0.101 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.523 -2.097 2.861 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.065 -1.851 -1.287 1.00 0.00 H new ATOM 0 HE1 HIS A 26 4.349 -3.767 2.274 1.00 0.00 H new ATOM 387 N ILE A 27 3.294 1.142 -1.079 1.00 0.00 N ATOM 388 CA ILE A 27 4.546 1.234 -1.819 1.00 0.00 C ATOM 389 C ILE A 27 5.198 2.600 -1.628 1.00 0.00 C ATOM 390 O ILE A 27 6.418 2.735 -1.723 1.00 0.00 O ATOM 391 CB ILE A 27 4.331 0.987 -3.324 1.00 0.00 C ATOM 392 CG1 ILE A 27 3.509 -0.285 -3.541 1.00 0.00 C ATOM 393 CG2 ILE A 27 5.669 0.888 -4.041 1.00 0.00 C ATOM 394 CD1 ILE A 27 2.788 -0.319 -4.870 1.00 0.00 C ATOM 0 H ILE A 27 2.457 1.250 -1.652 1.00 0.00 H new ATOM 0 HA ILE A 27 5.204 0.460 -1.423 1.00 0.00 H new ATOM 0 HB ILE A 27 3.779 1.830 -3.741 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.168 -1.150 -3.472 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.778 -0.377 -2.738 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.500 0.713 -5.104 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.222 1.818 -3.909 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.245 0.062 -3.624 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.226 -1.249 -4.955 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.103 0.526 -4.934 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.515 -0.259 -5.680 1.00 0.00 H new ATOM 406 N ARG A 28 4.377 3.608 -1.356 1.00 0.00 N ATOM 407 CA ARG A 28 4.873 4.964 -1.151 1.00 0.00 C ATOM 408 C ARG A 28 5.263 5.185 0.308 1.00 0.00 C ATOM 409 O ARG A 28 5.851 6.209 0.655 1.00 0.00 O ATOM 410 CB ARG A 28 3.815 5.986 -1.567 1.00 0.00 C ATOM 411 CG ARG A 28 3.157 5.672 -2.901 1.00 0.00 C ATOM 412 CD ARG A 28 4.175 5.635 -4.030 1.00 0.00 C ATOM 413 NE ARG A 28 3.589 6.027 -5.309 1.00 0.00 N ATOM 414 CZ ARG A 28 3.166 7.257 -5.577 1.00 0.00 C ATOM 415 NH1 ARG A 28 3.263 8.210 -4.660 1.00 0.00 N ATOM 416 NH2 ARG A 28 2.644 7.536 -6.764 1.00 0.00 N ATOM 0 H ARG A 28 3.365 3.512 -1.272 1.00 0.00 H new ATOM 0 HA ARG A 28 5.760 5.097 -1.771 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.047 6.036 -0.795 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.276 6.972 -1.622 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.646 4.711 -2.839 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.398 6.423 -3.119 1.00 0.00 H new ATOM 0 HD2 ARG A 28 5.004 6.301 -3.792 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.587 4.629 -4.113 1.00 0.00 H new ATOM 0 HE ARG A 28 3.500 5.317 -6.036 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.663 7.999 -3.746 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.937 9.154 -4.869 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.567 6.806 -7.472 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.319 8.481 -6.969 1.00 0.00 H new ATOM 430 N GLU A 29 4.930 4.218 1.157 1.00 0.00 N ATOM 431 CA GLU A 29 5.244 4.308 2.578 1.00 0.00 C ATOM 432 C GLU A 29 6.224 3.214 2.990 1.00 0.00 C ATOM 433 O GLU A 29 7.293 3.493 3.533 1.00 0.00 O ATOM 434 CB GLU A 29 3.966 4.204 3.414 1.00 0.00 C ATOM 435 CG GLU A 29 3.184 2.924 3.173 1.00 0.00 C ATOM 436 CD GLU A 29 1.745 3.023 3.640 1.00 0.00 C ATOM 437 OE1 GLU A 29 1.528 3.336 4.829 1.00 0.00 O ATOM 438 OE2 GLU A 29 0.836 2.787 2.816 1.00 0.00 O ATOM 0 H GLU A 29 4.443 3.364 0.886 1.00 0.00 H new ATOM 0 HA GLU A 29 5.710 5.276 2.759 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.227 4.267 4.470 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.326 5.058 3.192 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.201 2.687 2.109 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.674 2.100 3.691 1.00 0.00 H new ATOM 445 N VAL A 30 5.852 1.965 2.727 1.00 0.00 N ATOM 446 CA VAL A 30 6.697 0.827 3.069 1.00 0.00 C ATOM 447 C VAL A 30 7.849 0.682 2.082 1.00 0.00 C ATOM 448 O VAL A 30 8.927 0.202 2.434 1.00 0.00 O ATOM 449 CB VAL A 30 5.890 -0.484 3.095 1.00 0.00 C ATOM 450 CG1 VAL A 30 6.805 -1.670 3.356 1.00 0.00 C ATOM 451 CG2 VAL A 30 4.788 -0.410 4.142 1.00 0.00 C ATOM 0 H VAL A 30 4.971 1.716 2.278 1.00 0.00 H new ATOM 0 HA VAL A 30 7.097 1.018 4.065 1.00 0.00 H new ATOM 0 HB VAL A 30 5.425 -0.623 2.119 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.216 -2.587 3.371 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.554 -1.732 2.567 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.301 -1.542 4.318 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.227 -1.345 4.147 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.230 -0.247 5.125 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.116 0.415 3.905 1.00 0.00 H new ATOM 461 N HIS A 31 7.615 1.101 0.842 1.00 0.00 N ATOM 462 CA HIS A 31 8.634 1.018 -0.198 1.00 0.00 C ATOM 463 C HIS A 31 9.068 2.411 -0.645 1.00 0.00 C ATOM 464 O HIS A 31 10.089 2.570 -1.313 1.00 0.00 O ATOM 465 CB HIS A 31 8.109 0.226 -1.396 1.00 0.00 C ATOM 466 CG HIS A 31 7.852 -1.218 -1.093 1.00 0.00 C ATOM 467 ND1 HIS A 31 8.844 -2.091 -0.698 1.00 0.00 N ATOM 468 CD2 HIS A 31 6.708 -1.940 -1.128 1.00 0.00 C ATOM 469 CE1 HIS A 31 8.321 -3.289 -0.504 1.00 0.00 C ATOM 470 NE2 HIS A 31 7.026 -3.224 -0.758 1.00 0.00 N ATOM 0 H HIS A 31 6.729 1.501 0.533 1.00 0.00 H new ATOM 0 HA HIS A 31 9.500 0.502 0.217 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.185 0.685 -1.748 1.00 0.00 H new ATOM 0 HB3 HIS A 31 8.830 0.295 -2.211 1.00 0.00 H new ATOM 0 HD1 HIS A 31 9.827 -1.850 -0.575 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.728 -1.575 -1.397 1.00 0.00 H new ATOM 0 HE1 HIS A 31 8.860 -4.171 -0.191 1.00 0.00 H new ATOM 478 N GLY A 32 8.284 3.418 -0.273 1.00 0.00 N ATOM 479 CA GLY A 32 8.603 4.784 -0.645 1.00 0.00 C ATOM 480 C GLY A 32 9.254 4.876 -2.011 1.00 0.00 C ATOM 481 O GLY A 32 10.465 5.063 -2.117 1.00 0.00 O ATOM 0 H GLY A 32 7.433 3.312 0.280 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.691 5.381 -0.640 1.00 0.00 H new ATOM 0 HA3 GLY A 32 9.270 5.214 0.102 1.00 0.00 H new ATOM 485 N ALA A 33 8.447 4.742 -3.059 1.00 0.00 N ATOM 486 CA ALA A 33 8.951 4.811 -4.425 1.00 0.00 C ATOM 487 C ALA A 33 8.928 6.244 -4.947 1.00 0.00 C ATOM 488 O ALA A 33 9.883 6.702 -5.572 1.00 0.00 O ATOM 489 CB ALA A 33 8.138 3.902 -5.334 1.00 0.00 C ATOM 0 H ALA A 33 7.442 4.585 -2.988 1.00 0.00 H new ATOM 0 HA ALA A 33 9.986 4.470 -4.422 1.00 0.00 H new ATOM 0 HB1 ALA A 33 8.525 3.964 -6.351 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.211 2.874 -4.980 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.094 4.216 -5.324 1.00 0.00 H new ATOM 495 N ALA A 34 7.830 6.945 -4.686 1.00 0.00 N ATOM 496 CA ALA A 34 7.682 8.326 -5.129 1.00 0.00 C ATOM 497 C ALA A 34 7.597 9.278 -3.940 1.00 0.00 C ATOM 498 O ALA A 34 6.524 9.479 -3.372 1.00 0.00 O ATOM 499 CB ALA A 34 6.452 8.469 -6.012 1.00 0.00 C ATOM 0 H ALA A 34 7.030 6.579 -4.170 1.00 0.00 H new ATOM 0 HA ALA A 34 8.565 8.591 -5.711 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.355 9.505 -6.335 1.00 0.00 H new ATOM 0 HB2 ALA A 34 6.554 7.825 -6.885 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.565 8.179 -5.449 1.00 0.00 H new ATOM 505 N GLN A 35 8.733 9.859 -3.571 1.00 0.00 N ATOM 506 CA GLN A 35 8.785 10.788 -2.448 1.00 0.00 C ATOM 507 C GLN A 35 8.595 12.226 -2.922 1.00 0.00 C ATOM 508 O GLN A 35 9.027 13.149 -2.233 1.00 0.00 O ATOM 509 CB GLN A 35 10.118 10.654 -1.709 1.00 0.00 C ATOM 510 CG GLN A 35 10.190 9.436 -0.802 1.00 0.00 C ATOM 511 CD GLN A 35 9.429 9.627 0.494 1.00 0.00 C ATOM 512 OE1 GLN A 35 8.236 9.334 0.576 1.00 0.00 O ATOM 513 NE2 GLN A 35 10.116 10.122 1.518 1.00 0.00 N ATOM 0 H GLN A 35 9.629 9.704 -4.032 1.00 0.00 H new ATOM 0 HA GLN A 35 7.973 10.539 -1.765 1.00 0.00 H new ATOM 0 HB2 GLN A 35 10.925 10.601 -2.439 1.00 0.00 H new ATOM 0 HB3 GLN A 35 10.286 11.551 -1.113 1.00 0.00 H new ATOM 0 HG2 GLN A 35 9.789 8.571 -1.330 1.00 0.00 H new ATOM 0 HG3 GLN A 35 11.234 9.217 -0.577 1.00 0.00 H new ATOM 0 HE21 GLN A 35 11.104 10.351 1.406 1.00 0.00 H new ATOM 0 HE22 GLN A 35 9.656 10.273 2.416 1.00 0.00 H new TER 522 GLN A 35 HETATM 523 ZN ZN A 181 5.123 -4.075 -1.007 1.00 0.00 ZN