USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=10 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 177:sc= 0.821 USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.645 USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.0888 (180deg=0) USER MOD Single : A 3 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+ -173:sc= 1.2 (180deg=1.14) USER MOD Single : A 19 SER OG : rot 180:sc= 0.0452 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= -0.0434 X(o=-0.043,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.444 -15.696 -6.804 1.00 0.00 N ATOM 2 CA GLY A 1 -9.425 -14.776 -6.249 1.00 0.00 C ATOM 3 C GLY A 1 -9.755 -13.316 -6.531 1.00 0.00 C ATOM 4 O GLY A 1 -10.698 -13.011 -7.266 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.937 -16.179 -6.026 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.132 -15.154 -7.366 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.981 -16.402 -7.411 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.348 -14.928 -5.172 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.451 -15.016 -6.675 1.00 0.00 H new ATOM 10 N SER A 2 -8.978 -12.398 -5.947 1.00 0.00 N ATOM 11 CA SER A 2 -9.118 -10.939 -6.112 1.00 0.00 C ATOM 12 C SER A 2 -7.772 -10.216 -5.984 1.00 0.00 C ATOM 13 O SER A 2 -6.896 -10.640 -5.224 1.00 0.00 O ATOM 14 CB SER A 2 -10.096 -10.392 -5.065 1.00 0.00 C ATOM 15 OG SER A 2 -10.255 -8.990 -5.192 1.00 0.00 O ATOM 0 H SER A 2 -8.209 -12.653 -5.327 1.00 0.00 H new ATOM 0 HA SER A 2 -9.501 -10.755 -7.116 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.063 -10.881 -5.177 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.732 -10.630 -4.065 1.00 0.00 H new ATOM 0 HG SER A 2 -10.915 -8.675 -4.540 1.00 0.00 H new ATOM 21 N SER A 3 -7.620 -9.095 -6.696 1.00 0.00 N ATOM 22 CA SER A 3 -6.456 -8.195 -6.605 1.00 0.00 C ATOM 23 C SER A 3 -6.519 -7.234 -5.403 1.00 0.00 C ATOM 24 O SER A 3 -5.508 -6.619 -5.057 1.00 0.00 O ATOM 25 CB SER A 3 -6.315 -7.384 -7.901 1.00 0.00 C ATOM 26 OG SER A 3 -6.210 -8.242 -9.029 1.00 0.00 O ATOM 0 H SER A 3 -8.317 -8.777 -7.369 1.00 0.00 H new ATOM 0 HA SER A 3 -5.585 -8.834 -6.457 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.176 -6.727 -8.018 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.433 -6.746 -7.841 1.00 0.00 H new ATOM 0 HG SER A 3 -6.123 -7.703 -9.843 1.00 0.00 H new ATOM 32 N GLY A 4 -7.688 -7.088 -4.763 1.00 0.00 N ATOM 33 CA GLY A 4 -7.900 -6.202 -3.612 1.00 0.00 C ATOM 34 C GLY A 4 -9.364 -5.781 -3.451 1.00 0.00 C ATOM 35 O GLY A 4 -9.747 -4.680 -3.855 1.00 0.00 O ATOM 0 H GLY A 4 -8.530 -7.594 -5.038 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.570 -6.707 -2.704 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.281 -5.312 -3.725 1.00 0.00 H new ATOM 39 N SER A 5 -10.191 -6.649 -2.862 1.00 0.00 N ATOM 40 CA SER A 5 -11.620 -6.382 -2.635 1.00 0.00 C ATOM 41 C SER A 5 -11.821 -5.253 -1.618 1.00 0.00 C ATOM 42 O SER A 5 -11.348 -5.344 -0.481 1.00 0.00 O ATOM 43 CB SER A 5 -12.344 -7.645 -2.153 1.00 0.00 C ATOM 44 OG SER A 5 -12.217 -8.682 -3.112 1.00 0.00 O ATOM 0 H SER A 5 -9.889 -7.563 -2.526 1.00 0.00 H new ATOM 0 HA SER A 5 -12.046 -6.071 -3.589 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.928 -7.969 -1.199 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.398 -7.425 -1.982 1.00 0.00 H new ATOM 0 HG SER A 5 -12.682 -9.483 -2.791 1.00 0.00 H new ATOM 50 N SER A 6 -12.517 -4.187 -2.022 1.00 0.00 N ATOM 51 CA SER A 6 -12.799 -2.980 -1.218 1.00 0.00 C ATOM 52 C SER A 6 -11.563 -2.239 -0.661 1.00 0.00 C ATOM 53 O SER A 6 -11.691 -1.416 0.249 1.00 0.00 O ATOM 54 CB SER A 6 -13.840 -3.278 -0.124 1.00 0.00 C ATOM 55 OG SER A 6 -15.013 -3.856 -0.683 1.00 0.00 O ATOM 0 H SER A 6 -12.920 -4.133 -2.958 1.00 0.00 H new ATOM 0 HA SER A 6 -13.221 -2.267 -1.926 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.413 -3.956 0.615 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.097 -2.357 0.399 1.00 0.00 H new ATOM 0 HG SER A 6 -15.660 -4.038 0.030 1.00 0.00 H new ATOM 61 N GLY A 7 -10.363 -2.496 -1.197 1.00 0.00 N ATOM 62 CA GLY A 7 -9.121 -1.806 -0.821 1.00 0.00 C ATOM 63 C GLY A 7 -7.848 -2.497 -1.323 1.00 0.00 C ATOM 64 O GLY A 7 -7.818 -3.710 -1.537 1.00 0.00 O ATOM 0 H GLY A 7 -10.225 -3.203 -1.919 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.149 -0.789 -1.213 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.075 -1.728 0.265 1.00 0.00 H new ATOM 68 N TYR A 8 -6.784 -1.712 -1.495 1.00 0.00 N ATOM 69 CA TYR A 8 -5.468 -2.150 -1.979 1.00 0.00 C ATOM 70 C TYR A 8 -4.635 -2.725 -0.827 1.00 0.00 C ATOM 71 O TYR A 8 -4.722 -2.215 0.287 1.00 0.00 O ATOM 72 CB TYR A 8 -4.746 -0.962 -2.635 1.00 0.00 C ATOM 73 CG TYR A 8 -5.490 -0.316 -3.790 1.00 0.00 C ATOM 74 CD1 TYR A 8 -6.472 0.666 -3.544 1.00 0.00 C ATOM 75 CD2 TYR A 8 -5.191 -0.689 -5.115 1.00 0.00 C ATOM 76 CE1 TYR A 8 -7.151 1.274 -4.618 1.00 0.00 C ATOM 77 CE2 TYR A 8 -5.866 -0.081 -6.192 1.00 0.00 C ATOM 78 CZ TYR A 8 -6.848 0.905 -5.945 1.00 0.00 C ATOM 79 OH TYR A 8 -7.505 1.501 -6.978 1.00 0.00 O ATOM 0 H TYR A 8 -6.813 -0.713 -1.294 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.601 -2.938 -2.720 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.560 -0.204 -1.874 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.774 -1.300 -2.993 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -6.704 0.953 -2.529 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.442 -1.443 -5.306 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.904 2.023 -4.425 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.633 -0.369 -7.207 1.00 0.00 H new ATOM 0 HH TYR A 8 -7.179 1.136 -7.827 1.00 0.00 H new ATOM 89 N VAL A 9 -3.827 -3.764 -1.057 1.00 0.00 N ATOM 90 CA VAL A 9 -3.155 -4.514 0.025 1.00 0.00 C ATOM 91 C VAL A 9 -1.630 -4.562 -0.136 1.00 0.00 C ATOM 92 O VAL A 9 -1.119 -4.774 -1.239 1.00 0.00 O ATOM 93 CB VAL A 9 -3.747 -5.931 0.179 1.00 0.00 C ATOM 94 CG1 VAL A 9 -3.233 -6.607 1.456 1.00 0.00 C ATOM 95 CG2 VAL A 9 -5.281 -5.922 0.276 1.00 0.00 C ATOM 0 H VAL A 9 -3.616 -4.113 -1.992 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.349 -3.962 0.945 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.434 -6.473 -0.714 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.666 -7.604 1.540 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.147 -6.686 1.414 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.521 -6.013 2.323 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.645 -6.944 0.383 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.587 -5.335 1.142 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.700 -5.480 -0.628 1.00 0.00 H new ATOM 105 N CYS A 10 -0.913 -4.402 0.982 1.00 0.00 N ATOM 106 CA CYS A 10 0.537 -4.561 1.099 1.00 0.00 C ATOM 107 C CYS A 10 0.989 -5.968 0.677 1.00 0.00 C ATOM 108 O CYS A 10 0.398 -6.971 1.075 1.00 0.00 O ATOM 109 CB CYS A 10 0.915 -4.220 2.545 1.00 0.00 C ATOM 110 SG CYS A 10 2.720 -4.129 2.766 1.00 0.00 S ATOM 0 H CYS A 10 -1.349 -4.147 1.868 1.00 0.00 H new ATOM 0 HA CYS A 10 1.057 -3.886 0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.466 -3.267 2.823 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.504 -4.974 3.216 1.00 0.00 H new ATOM 115 N ALA A 11 2.063 -6.049 -0.105 1.00 0.00 N ATOM 116 CA ALA A 11 2.684 -7.312 -0.509 1.00 0.00 C ATOM 117 C ALA A 11 3.646 -7.875 0.563 1.00 0.00 C ATOM 118 O ALA A 11 4.164 -8.984 0.404 1.00 0.00 O ATOM 119 CB ALA A 11 3.373 -7.097 -1.864 1.00 0.00 C ATOM 0 H ALA A 11 2.535 -5.227 -0.483 1.00 0.00 H new ATOM 0 HA ALA A 11 1.912 -8.074 -0.612 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.843 -8.027 -2.185 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.633 -6.790 -2.604 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.132 -6.321 -1.767 1.00 0.00 H new ATOM 125 N LEU A 12 3.897 -7.116 1.641 1.00 0.00 N ATOM 126 CA LEU A 12 4.915 -7.410 2.653 1.00 0.00 C ATOM 127 C LEU A 12 4.284 -7.795 4.005 1.00 0.00 C ATOM 128 O LEU A 12 4.582 -8.865 4.540 1.00 0.00 O ATOM 129 CB LEU A 12 5.869 -6.211 2.807 1.00 0.00 C ATOM 130 CG LEU A 12 6.595 -5.716 1.534 1.00 0.00 C ATOM 131 CD1 LEU A 12 5.781 -4.746 0.664 1.00 0.00 C ATOM 132 CD2 LEU A 12 7.816 -4.926 1.982 1.00 0.00 C ATOM 0 H LEU A 12 3.381 -6.258 1.835 1.00 0.00 H new ATOM 0 HA LEU A 12 5.488 -8.273 2.314 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.299 -5.377 3.217 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.625 -6.474 3.546 1.00 0.00 H new ATOM 0 HG LEU A 12 6.806 -6.607 0.943 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.371 -4.454 -0.205 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.865 -5.235 0.333 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.529 -3.860 1.246 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.354 -4.560 1.107 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.498 -4.081 2.592 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.471 -5.570 2.568 1.00 0.00 H new ATOM 144 N CYS A 13 3.398 -6.936 4.527 1.00 0.00 N ATOM 145 CA CYS A 13 2.659 -7.138 5.794 1.00 0.00 C ATOM 146 C CYS A 13 1.151 -7.464 5.643 1.00 0.00 C ATOM 147 O CYS A 13 0.461 -7.699 6.639 1.00 0.00 O ATOM 148 CB CYS A 13 2.942 -5.993 6.781 1.00 0.00 C ATOM 149 SG CYS A 13 2.206 -4.415 6.273 1.00 0.00 S ATOM 0 H CYS A 13 3.164 -6.054 4.071 1.00 0.00 H new ATOM 0 HA CYS A 13 3.057 -8.059 6.221 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.558 -6.266 7.764 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.020 -5.868 6.883 1.00 0.00 H new ATOM 154 N LEU A 14 0.645 -7.539 4.403 1.00 0.00 N ATOM 155 CA LEU A 14 -0.728 -7.944 4.046 1.00 0.00 C ATOM 156 C LEU A 14 -1.858 -7.054 4.622 1.00 0.00 C ATOM 157 O LEU A 14 -3.008 -7.489 4.744 1.00 0.00 O ATOM 158 CB LEU A 14 -0.932 -9.460 4.271 1.00 0.00 C ATOM 159 CG LEU A 14 0.187 -10.384 3.743 1.00 0.00 C ATOM 160 CD1 LEU A 14 -0.225 -11.845 3.942 1.00 0.00 C ATOM 161 CD2 LEU A 14 0.507 -10.178 2.259 1.00 0.00 C ATOM 0 H LEU A 14 1.205 -7.309 3.582 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.826 -7.759 2.976 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.045 -9.635 5.341 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.870 -9.753 3.799 1.00 0.00 H new ATOM 0 HG LEU A 14 1.083 -10.131 4.310 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.563 -12.499 3.570 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.385 -12.037 5.003 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.147 -12.041 3.395 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.302 -10.861 1.960 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.384 -10.376 1.664 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.832 -9.150 2.096 1.00 0.00 H new ATOM 173 N LYS A 15 -1.547 -5.794 4.953 1.00 0.00 N ATOM 174 CA LYS A 15 -2.483 -4.755 5.423 1.00 0.00 C ATOM 175 C LYS A 15 -3.233 -4.070 4.272 1.00 0.00 C ATOM 176 O LYS A 15 -2.625 -3.779 3.242 1.00 0.00 O ATOM 177 CB LYS A 15 -1.667 -3.721 6.204 1.00 0.00 C ATOM 178 CG LYS A 15 -2.537 -2.649 6.878 1.00 0.00 C ATOM 179 CD LYS A 15 -1.730 -1.804 7.871 1.00 0.00 C ATOM 180 CE LYS A 15 -2.615 -0.683 8.430 1.00 0.00 C ATOM 181 NZ LYS A 15 -1.903 0.125 9.456 1.00 0.00 N ATOM 0 H LYS A 15 -0.588 -5.451 4.899 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.243 -5.222 6.049 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.077 -4.232 6.965 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.963 -3.236 5.527 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.970 -2.000 6.116 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.367 -3.128 7.398 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.363 -2.431 8.684 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.856 -1.379 7.377 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.937 -0.034 7.616 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.515 -1.115 8.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.535 0.872 9.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.618 -0.489 10.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.058 0.558 9.032 1.00 0.00 H new ATOM 195 N LYS A 16 -4.527 -3.770 4.456 1.00 0.00 N ATOM 196 CA LYS A 16 -5.405 -3.124 3.461 1.00 0.00 C ATOM 197 C LYS A 16 -5.508 -1.597 3.640 1.00 0.00 C ATOM 198 O LYS A 16 -5.490 -1.094 4.766 1.00 0.00 O ATOM 199 CB LYS A 16 -6.771 -3.830 3.485 1.00 0.00 C ATOM 200 CG LYS A 16 -7.700 -3.397 2.335 1.00 0.00 C ATOM 201 CD LYS A 16 -8.979 -4.242 2.264 1.00 0.00 C ATOM 202 CE LYS A 16 -8.698 -5.683 1.815 1.00 0.00 C ATOM 203 NZ LYS A 16 -9.953 -6.469 1.704 1.00 0.00 N ATOM 0 H LYS A 16 -5.010 -3.976 5.330 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.963 -3.240 2.471 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.616 -4.908 3.432 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.262 -3.625 4.436 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.968 -2.348 2.464 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.163 -3.475 1.389 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.458 -4.255 3.243 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.681 -3.778 1.571 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.187 -5.673 0.852 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.027 -6.164 2.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.723 -7.466 1.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.486 -6.399 2.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.530 -6.093 0.925 1.00 0.00 H new ATOM 217 N PHE A 17 -5.649 -0.878 2.524 1.00 0.00 N ATOM 218 CA PHE A 17 -5.647 0.585 2.405 1.00 0.00 C ATOM 219 C PHE A 17 -6.757 1.112 1.478 1.00 0.00 C ATOM 220 O PHE A 17 -7.183 0.440 0.534 1.00 0.00 O ATOM 221 CB PHE A 17 -4.274 1.045 1.885 1.00 0.00 C ATOM 222 CG PHE A 17 -3.141 0.766 2.849 1.00 0.00 C ATOM 223 CD1 PHE A 17 -2.881 1.671 3.896 1.00 0.00 C ATOM 224 CD2 PHE A 17 -2.394 -0.422 2.742 1.00 0.00 C ATOM 225 CE1 PHE A 17 -1.890 1.376 4.848 1.00 0.00 C ATOM 226 CE2 PHE A 17 -1.402 -0.712 3.693 1.00 0.00 C ATOM 227 CZ PHE A 17 -1.162 0.179 4.751 1.00 0.00 C ATOM 0 H PHE A 17 -5.776 -1.331 1.619 1.00 0.00 H new ATOM 0 HA PHE A 17 -5.843 0.995 3.396 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.067 0.546 0.938 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.311 2.115 1.680 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.442 2.591 3.967 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.583 -1.109 1.930 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.689 2.068 5.652 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.824 -1.620 3.610 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.414 -0.057 5.494 1.00 0.00 H new ATOM 237 N VAL A 18 -7.179 2.358 1.720 1.00 0.00 N ATOM 238 CA VAL A 18 -8.240 3.067 0.972 1.00 0.00 C ATOM 239 C VAL A 18 -7.863 3.396 -0.483 1.00 0.00 C ATOM 240 O VAL A 18 -8.740 3.502 -1.344 1.00 0.00 O ATOM 241 CB VAL A 18 -8.653 4.334 1.760 1.00 0.00 C ATOM 242 CG1 VAL A 18 -7.508 5.346 1.943 1.00 0.00 C ATOM 243 CG2 VAL A 18 -9.854 5.064 1.151 1.00 0.00 C ATOM 0 H VAL A 18 -6.781 2.927 2.468 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.091 2.391 0.888 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.934 3.942 2.737 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.870 6.208 2.504 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.690 4.875 2.489 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.151 5.672 0.966 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.090 5.942 1.753 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -9.614 5.375 0.134 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.715 4.395 1.132 1.00 0.00 H new ATOM 253 N SER A 19 -6.568 3.540 -0.780 1.00 0.00 N ATOM 254 CA SER A 19 -6.037 3.941 -2.090 1.00 0.00 C ATOM 255 C SER A 19 -4.667 3.313 -2.358 1.00 0.00 C ATOM 256 O SER A 19 -3.895 3.056 -1.428 1.00 0.00 O ATOM 257 CB SER A 19 -5.958 5.474 -2.151 1.00 0.00 C ATOM 258 OG SER A 19 -5.296 5.922 -3.324 1.00 0.00 O ATOM 0 H SER A 19 -5.833 3.375 -0.092 1.00 0.00 H new ATOM 0 HA SER A 19 -6.709 3.579 -2.868 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.965 5.891 -2.120 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.432 5.846 -1.272 1.00 0.00 H new ATOM 0 HG SER A 19 -5.266 6.902 -3.329 1.00 0.00 H new ATOM 264 N SER A 20 -4.333 3.121 -3.635 1.00 0.00 N ATOM 265 CA SER A 20 -3.003 2.693 -4.079 1.00 0.00 C ATOM 266 C SER A 20 -1.907 3.678 -3.654 1.00 0.00 C ATOM 267 O SER A 20 -0.795 3.256 -3.352 1.00 0.00 O ATOM 268 CB SER A 20 -2.992 2.513 -5.602 1.00 0.00 C ATOM 269 OG SER A 20 -3.373 3.714 -6.257 1.00 0.00 O ATOM 0 H SER A 20 -4.989 3.260 -4.403 1.00 0.00 H new ATOM 0 HA SER A 20 -2.787 1.740 -3.597 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.996 2.215 -5.930 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.673 1.709 -5.882 1.00 0.00 H new ATOM 0 HG SER A 20 -3.357 3.577 -7.227 1.00 0.00 H new ATOM 275 N ILE A 21 -2.216 4.976 -3.535 1.00 0.00 N ATOM 276 CA ILE A 21 -1.278 6.004 -3.057 1.00 0.00 C ATOM 277 C ILE A 21 -0.925 5.797 -1.575 1.00 0.00 C ATOM 278 O ILE A 21 0.249 5.858 -1.201 1.00 0.00 O ATOM 279 CB ILE A 21 -1.862 7.414 -3.309 1.00 0.00 C ATOM 280 CG1 ILE A 21 -2.206 7.674 -4.797 1.00 0.00 C ATOM 281 CG2 ILE A 21 -0.907 8.498 -2.783 1.00 0.00 C ATOM 282 CD1 ILE A 21 -1.043 7.518 -5.788 1.00 0.00 C ATOM 0 H ILE A 21 -3.136 5.348 -3.771 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.349 5.911 -3.620 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.801 7.461 -2.758 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.003 6.991 -5.091 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.603 8.685 -4.888 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.336 9.483 -2.970 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.759 8.364 -1.711 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.052 8.417 -3.294 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.396 7.723 -6.799 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.250 8.220 -5.532 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.657 6.500 -5.738 1.00 0.00 H new ATOM 294 N ARG A 22 -1.924 5.485 -0.738 1.00 0.00 N ATOM 295 CA ARG A 22 -1.734 5.186 0.694 1.00 0.00 C ATOM 296 C ARG A 22 -0.889 3.925 0.890 1.00 0.00 C ATOM 297 O ARG A 22 0.005 3.917 1.733 1.00 0.00 O ATOM 298 CB ARG A 22 -3.097 5.039 1.393 1.00 0.00 C ATOM 299 CG ARG A 22 -3.971 6.306 1.382 1.00 0.00 C ATOM 300 CD ARG A 22 -3.411 7.504 2.152 1.00 0.00 C ATOM 301 NE ARG A 22 -3.095 7.190 3.562 1.00 0.00 N ATOM 302 CZ ARG A 22 -3.922 7.207 4.594 1.00 0.00 C ATOM 303 NH1 ARG A 22 -5.184 7.512 4.473 1.00 0.00 N ATOM 304 NH2 ARG A 22 -3.491 6.912 5.785 1.00 0.00 N ATOM 0 H ARG A 22 -2.898 5.432 -1.036 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.196 6.020 1.146 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.649 4.230 0.914 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.928 4.741 2.428 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.131 6.606 0.346 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.948 6.055 1.796 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.509 7.859 1.654 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.134 8.319 2.121 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.129 6.931 3.762 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.566 7.749 3.557 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.789 7.514 5.294 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.511 6.666 5.926 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.133 6.927 6.578 1.00 0.00 H new ATOM 318 N LEU A 23 -1.107 2.907 0.055 1.00 0.00 N ATOM 319 CA LEU A 23 -0.303 1.686 0.002 1.00 0.00 C ATOM 320 C LEU A 23 1.144 1.987 -0.429 1.00 0.00 C ATOM 321 O LEU A 23 2.083 1.595 0.261 1.00 0.00 O ATOM 322 CB LEU A 23 -1.019 0.688 -0.933 1.00 0.00 C ATOM 323 CG LEU A 23 -0.152 -0.484 -1.419 1.00 0.00 C ATOM 324 CD1 LEU A 23 0.401 -1.322 -0.273 1.00 0.00 C ATOM 325 CD2 LEU A 23 -0.972 -1.401 -2.321 1.00 0.00 C ATOM 0 H LEU A 23 -1.870 2.910 -0.622 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.217 1.239 0.992 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.888 0.286 -0.413 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.390 1.230 -1.802 1.00 0.00 H new ATOM 0 HG LEU A 23 0.686 -0.044 -1.960 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.005 -2.135 -0.675 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.018 -0.696 0.371 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.424 -1.736 0.306 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.349 -2.229 -2.661 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.824 -1.792 -1.764 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.330 -0.838 -3.183 1.00 0.00 H new ATOM 337 N ARG A 24 1.346 2.718 -1.531 1.00 0.00 N ATOM 338 CA ARG A 24 2.688 3.035 -2.053 1.00 0.00 C ATOM 339 C ARG A 24 3.531 3.784 -1.032 1.00 0.00 C ATOM 340 O ARG A 24 4.699 3.447 -0.852 1.00 0.00 O ATOM 341 CB ARG A 24 2.562 3.890 -3.321 1.00 0.00 C ATOM 342 CG ARG A 24 2.130 3.078 -4.552 1.00 0.00 C ATOM 343 CD ARG A 24 1.532 4.010 -5.613 1.00 0.00 C ATOM 344 NE ARG A 24 2.535 4.929 -6.194 1.00 0.00 N ATOM 345 CZ ARG A 24 3.355 4.689 -7.201 1.00 0.00 C ATOM 346 NH1 ARG A 24 3.384 3.542 -7.820 1.00 0.00 N ATOM 347 NH2 ARG A 24 4.180 5.609 -7.612 1.00 0.00 N ATOM 0 H ARG A 24 0.586 3.108 -2.089 1.00 0.00 H new ATOM 0 HA ARG A 24 3.184 2.091 -2.278 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.838 4.686 -3.145 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.519 4.369 -3.526 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.987 2.546 -4.965 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.396 2.326 -4.262 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.089 3.411 -6.409 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.726 4.593 -5.167 1.00 0.00 H new ATOM 0 HE ARG A 24 2.601 5.854 -5.768 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.758 2.790 -7.531 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.032 3.396 -8.594 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.195 6.521 -7.156 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.811 5.417 -8.390 1.00 0.00 H new ATOM 361 N SER A 25 2.934 4.768 -0.362 1.00 0.00 N ATOM 362 CA SER A 25 3.585 5.556 0.694 1.00 0.00 C ATOM 363 C SER A 25 3.823 4.752 1.983 1.00 0.00 C ATOM 364 O SER A 25 4.900 4.856 2.576 1.00 0.00 O ATOM 365 CB SER A 25 2.736 6.802 0.976 1.00 0.00 C ATOM 366 OG SER A 25 3.408 7.678 1.866 1.00 0.00 O ATOM 0 H SER A 25 1.969 5.048 -0.537 1.00 0.00 H new ATOM 0 HA SER A 25 4.573 5.846 0.337 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.521 7.320 0.042 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.778 6.506 1.404 1.00 0.00 H new ATOM 0 HG SER A 25 2.851 8.467 2.032 1.00 0.00 H new ATOM 372 N HIS A 26 2.890 3.872 2.376 1.00 0.00 N ATOM 373 CA HIS A 26 3.033 2.990 3.551 1.00 0.00 C ATOM 374 C HIS A 26 4.342 2.191 3.511 1.00 0.00 C ATOM 375 O HIS A 26 5.069 2.135 4.505 1.00 0.00 O ATOM 376 CB HIS A 26 1.831 2.029 3.647 1.00 0.00 C ATOM 377 CG HIS A 26 2.110 0.735 4.381 1.00 0.00 C ATOM 378 ND1 HIS A 26 2.095 0.555 5.744 1.00 0.00 N ATOM 379 CD2 HIS A 26 2.451 -0.470 3.820 1.00 0.00 C ATOM 380 CE1 HIS A 26 2.377 -0.730 6.003 1.00 0.00 C ATOM 381 NE2 HIS A 26 2.619 -1.411 4.857 1.00 0.00 N ATOM 0 H HIS A 26 2.005 3.749 1.884 1.00 0.00 H new ATOM 0 HA HIS A 26 3.060 3.626 4.436 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.011 2.544 4.147 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.491 1.792 2.639 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.902 1.276 6.439 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.570 -0.665 2.764 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.407 -1.164 6.992 1.00 0.00 H new ATOM 389 N ILE A 27 4.669 1.611 2.351 1.00 0.00 N ATOM 390 CA ILE A 27 5.869 0.783 2.188 1.00 0.00 C ATOM 391 C ILE A 27 7.131 1.601 2.491 1.00 0.00 C ATOM 392 O ILE A 27 8.063 1.093 3.109 1.00 0.00 O ATOM 393 CB ILE A 27 5.918 0.150 0.778 1.00 0.00 C ATOM 394 CG1 ILE A 27 4.656 -0.680 0.448 1.00 0.00 C ATOM 395 CG2 ILE A 27 7.149 -0.756 0.637 1.00 0.00 C ATOM 396 CD1 ILE A 27 4.538 -1.001 -1.045 1.00 0.00 C ATOM 0 H ILE A 27 4.112 1.702 1.502 1.00 0.00 H new ATOM 0 HA ILE A 27 5.826 -0.036 2.906 1.00 0.00 H new ATOM 0 HB ILE A 27 5.971 0.982 0.075 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.678 -1.610 1.016 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.770 -0.132 0.769 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.167 -1.193 -0.362 1.00 0.00 H new ATOM 0 HG22 ILE A 27 8.053 -0.168 0.792 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.102 -1.552 1.380 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.635 -1.585 -1.221 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.487 -0.073 -1.614 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.409 -1.574 -1.364 1.00 0.00 H new ATOM 408 N ARG A 28 7.162 2.884 2.128 1.00 0.00 N ATOM 409 CA ARG A 28 8.328 3.756 2.348 1.00 0.00 C ATOM 410 C ARG A 28 8.453 4.169 3.815 1.00 0.00 C ATOM 411 O ARG A 28 9.560 4.256 4.343 1.00 0.00 O ATOM 412 CB ARG A 28 8.259 5.006 1.457 1.00 0.00 C ATOM 413 CG ARG A 28 7.628 4.808 0.070 1.00 0.00 C ATOM 414 CD ARG A 28 8.262 3.693 -0.769 1.00 0.00 C ATOM 415 NE ARG A 28 7.386 3.302 -1.886 1.00 0.00 N ATOM 416 CZ ARG A 28 7.734 2.627 -2.965 1.00 0.00 C ATOM 417 NH1 ARG A 28 8.954 2.218 -3.167 1.00 0.00 N ATOM 418 NH2 ARG A 28 6.844 2.338 -3.870 1.00 0.00 N ATOM 0 H ARG A 28 6.380 3.354 1.672 1.00 0.00 H new ATOM 0 HA ARG A 28 9.213 3.180 2.078 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.694 5.774 1.985 1.00 0.00 H new ATOM 0 HB3 ARG A 28 9.271 5.389 1.323 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.567 4.591 0.196 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.698 5.745 -0.483 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.223 4.029 -1.158 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.459 2.827 -0.138 1.00 0.00 H new ATOM 0 HE ARG A 28 6.408 3.582 -1.819 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.679 2.417 -2.478 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.184 1.699 -4.014 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.876 2.633 -3.746 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.115 1.816 -4.703 1.00 0.00 H new ATOM 432 N GLU A 29 7.317 4.394 4.473 1.00 0.00 N ATOM 433 CA GLU A 29 7.245 4.833 5.871 1.00 0.00 C ATOM 434 C GLU A 29 7.655 3.739 6.870 1.00 0.00 C ATOM 435 O GLU A 29 8.296 4.063 7.873 1.00 0.00 O ATOM 436 CB GLU A 29 5.822 5.332 6.186 1.00 0.00 C ATOM 437 CG GLU A 29 5.471 6.666 5.511 1.00 0.00 C ATOM 438 CD GLU A 29 6.242 7.848 6.134 1.00 0.00 C ATOM 439 OE1 GLU A 29 5.784 8.400 7.164 1.00 0.00 O ATOM 440 OE2 GLU A 29 7.308 8.239 5.598 1.00 0.00 O ATOM 0 H GLU A 29 6.400 4.274 4.043 1.00 0.00 H new ATOM 0 HA GLU A 29 7.963 5.645 5.987 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.103 4.576 5.871 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.716 5.442 7.265 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.699 6.605 4.447 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.399 6.846 5.598 1.00 0.00 H new ATOM 447 N VAL A 30 7.319 2.462 6.616 1.00 0.00 N ATOM 448 CA VAL A 30 7.560 1.365 7.581 1.00 0.00 C ATOM 449 C VAL A 30 8.432 0.214 7.080 1.00 0.00 C ATOM 450 O VAL A 30 9.118 -0.414 7.889 1.00 0.00 O ATOM 451 CB VAL A 30 6.251 0.808 8.162 1.00 0.00 C ATOM 452 CG1 VAL A 30 5.318 1.920 8.648 1.00 0.00 C ATOM 453 CG2 VAL A 30 5.452 -0.104 7.226 1.00 0.00 C ATOM 0 H VAL A 30 6.878 2.159 5.748 1.00 0.00 H new ATOM 0 HA VAL A 30 8.139 1.853 8.365 1.00 0.00 H new ATOM 0 HB VAL A 30 6.597 0.196 8.995 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.406 1.480 9.050 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.816 2.498 9.426 1.00 0.00 H new ATOM 0 HG13 VAL A 30 5.067 2.575 7.814 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.548 -0.442 7.732 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.179 0.447 6.326 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.059 -0.967 6.953 1.00 0.00 H new ATOM 463 N HIS A 31 8.438 -0.063 5.773 1.00 0.00 N ATOM 464 CA HIS A 31 9.279 -1.120 5.177 1.00 0.00 C ATOM 465 C HIS A 31 10.553 -0.555 4.515 1.00 0.00 C ATOM 466 O HIS A 31 11.476 -1.305 4.189 1.00 0.00 O ATOM 467 CB HIS A 31 8.458 -1.985 4.206 1.00 0.00 C ATOM 468 CG HIS A 31 7.179 -2.565 4.773 1.00 0.00 C ATOM 469 ND1 HIS A 31 7.058 -3.336 5.906 1.00 0.00 N ATOM 470 CD2 HIS A 31 5.940 -2.519 4.193 1.00 0.00 C ATOM 471 CE1 HIS A 31 5.779 -3.729 6.017 1.00 0.00 C ATOM 472 NE2 HIS A 31 5.035 -3.243 4.994 1.00 0.00 N ATOM 0 H HIS A 31 7.863 0.435 5.094 1.00 0.00 H new ATOM 0 HA HIS A 31 9.622 -1.762 5.988 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.208 -1.383 3.333 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.086 -2.805 3.858 1.00 0.00 H new ATOM 0 HD1 HIS A 31 7.812 -3.569 6.552 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.696 -2.011 3.272 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.395 -4.349 6.814 1.00 0.00 H new ATOM 480 N GLY A 32 10.620 0.771 4.346 1.00 0.00 N ATOM 481 CA GLY A 32 11.793 1.517 3.876 1.00 0.00 C ATOM 482 C GLY A 32 12.260 1.226 2.444 1.00 0.00 C ATOM 483 O GLY A 32 13.450 1.377 2.155 1.00 0.00 O ATOM 0 H GLY A 32 9.825 1.379 4.541 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.574 2.582 3.954 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.622 1.312 4.554 1.00 0.00 H new ATOM 487 N ALA A 33 11.365 0.797 1.546 1.00 0.00 N ATOM 488 CA ALA A 33 11.712 0.457 0.161 1.00 0.00 C ATOM 489 C ALA A 33 11.978 1.714 -0.697 1.00 0.00 C ATOM 490 O ALA A 33 11.051 2.312 -1.249 1.00 0.00 O ATOM 491 CB ALA A 33 10.605 -0.423 -0.425 1.00 0.00 C ATOM 0 H ALA A 33 10.375 0.675 1.761 1.00 0.00 H new ATOM 0 HA ALA A 33 12.648 -0.102 0.154 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.853 -0.682 -1.454 1.00 0.00 H new ATOM 0 HB2 ALA A 33 10.513 -1.334 0.166 1.00 0.00 H new ATOM 0 HB3 ALA A 33 9.660 0.119 -0.405 1.00 0.00 H new ATOM 497 N ALA A 34 13.245 2.111 -0.820 1.00 0.00 N ATOM 498 CA ALA A 34 13.707 3.249 -1.610 1.00 0.00 C ATOM 499 C ALA A 34 15.158 3.017 -2.077 1.00 0.00 C ATOM 500 O ALA A 34 16.051 2.749 -1.265 1.00 0.00 O ATOM 501 CB ALA A 34 13.584 4.528 -0.769 1.00 0.00 C ATOM 0 H ALA A 34 14.010 1.626 -0.350 1.00 0.00 H new ATOM 0 HA ALA A 34 13.089 3.359 -2.501 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.927 5.382 -1.353 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.542 4.678 -0.485 1.00 0.00 H new ATOM 0 HB3 ALA A 34 14.195 4.433 0.129 1.00 0.00 H new ATOM 507 N GLN A 35 15.377 3.123 -3.389 1.00 0.00 N ATOM 508 CA GLN A 35 16.677 2.957 -4.067 1.00 0.00 C ATOM 509 C GLN A 35 17.398 4.298 -4.286 1.00 0.00 C ATOM 510 O GLN A 35 16.758 5.263 -4.770 1.00 0.00 O ATOM 511 CB GLN A 35 16.492 2.189 -5.391 1.00 0.00 C ATOM 512 CG GLN A 35 15.864 0.789 -5.238 1.00 0.00 C ATOM 513 CD GLN A 35 16.664 -0.148 -4.326 1.00 0.00 C ATOM 514 OE1 GLN A 35 16.270 -0.470 -3.210 1.00 0.00 O ATOM 515 NE2 GLN A 35 17.813 -0.634 -4.755 1.00 0.00 N ATOM 516 OXT GLN A 35 18.608 4.379 -3.975 1.00 0.00 O ATOM 0 H GLN A 35 14.624 3.336 -4.043 1.00 0.00 H new ATOM 0 HA GLN A 35 17.320 2.369 -3.412 1.00 0.00 H new ATOM 0 HB2 GLN A 35 15.865 2.783 -6.056 1.00 0.00 H new ATOM 0 HB3 GLN A 35 17.463 2.086 -5.875 1.00 0.00 H new ATOM 0 HG2 GLN A 35 14.855 0.895 -4.840 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.772 0.332 -6.223 1.00 0.00 H new ATOM 0 HE21 GLN A 35 18.161 -0.380 -5.680 1.00 0.00 H new ATOM 0 HE22 GLN A 35 18.354 -1.264 -4.162 1.00 0.00 H new TER 525 GLN A 35 HETATM 526 ZN ZN A 101 3.138 -3.243 4.704 1.00 0.00 ZN