USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 286 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 27 HIS HE2 : A 27 HIS NE2 : A 37 ZNZN :(H bumps) USER MOD Set 1.1: A 24 TYR OH : rot 73:sc= 1.14 USER MOD Set 1.2: A 28 LYS NZ :NH3+ 179:sc= 0.2 (180deg=0) 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 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 106:sc= 0.225 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0519 USER MOD Single : A 17 SER OG : rot -42:sc= 0.647 USER MOD Single : A 19 ASN : amide:sc= -0.267 X(o=-0.27,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.414 USER MOD Single : A 29 GLN : amide:sc= -4.7! C(o=-4.7!,f=-3.8!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.357 K(o=-0.36,f=-2.4) USER MOD Single : A 35 LYS NZ :NH3+ -159:sc= -0.293 (180deg=-1.03) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.665 9.135 -16.940 1.00 0.00 N ATOM 2 CA GLY A 1 -19.366 9.645 -17.460 1.00 0.00 C ATOM 3 C GLY A 1 -18.177 9.059 -16.727 1.00 0.00 C ATOM 4 O GLY A 1 -18.017 9.266 -15.524 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.446 9.566 -17.474 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.700 8.101 -17.048 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.757 9.381 -15.934 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.286 9.410 -18.521 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.344 10.731 -17.371 1.00 0.00 H new ATOM 10 N SER A 2 -17.340 8.324 -17.453 1.00 0.00 N ATOM 11 CA SER A 2 -16.158 7.706 -16.863 1.00 0.00 C ATOM 12 C SER A 2 -14.919 7.987 -17.707 1.00 0.00 C ATOM 13 O SER A 2 -15.014 8.532 -18.807 1.00 0.00 O ATOM 14 CB SER A 2 -16.363 6.196 -16.725 1.00 0.00 C ATOM 15 OG SER A 2 -17.053 5.883 -15.528 1.00 0.00 O ATOM 0 H SER A 2 -17.458 8.142 -18.450 1.00 0.00 H new ATOM 0 HA SER A 2 -16.007 8.138 -15.874 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.925 5.822 -17.581 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.396 5.692 -16.734 1.00 0.00 H new ATOM 0 HG SER A 2 -17.173 4.913 -15.464 1.00 0.00 H new ATOM 21 N ALA A 3 -13.756 7.612 -17.185 1.00 0.00 N ATOM 22 CA ALA A 3 -12.498 7.823 -17.890 1.00 0.00 C ATOM 23 C ALA A 3 -11.437 6.826 -17.433 1.00 0.00 C ATOM 24 O ALA A 3 -10.327 7.209 -17.062 1.00 0.00 O ATOM 25 CB ALA A 3 -12.011 9.250 -17.683 1.00 0.00 C ATOM 0 H ALA A 3 -13.659 7.160 -16.276 1.00 0.00 H new ATOM 0 HA ALA A 3 -12.674 7.662 -18.954 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -11.071 9.394 -18.215 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -12.755 9.948 -18.066 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -11.858 9.431 -16.619 1.00 0.00 H new ATOM 31 N ALA A 4 -11.788 5.544 -17.463 1.00 0.00 N ATOM 32 CA ALA A 4 -10.869 4.487 -17.052 1.00 0.00 C ATOM 33 C ALA A 4 -10.521 4.607 -15.571 1.00 0.00 C ATOM 34 O ALA A 4 -11.076 3.895 -14.734 1.00 0.00 O ATOM 35 CB ALA A 4 -9.606 4.525 -17.900 1.00 0.00 C ATOM 0 H ALA A 4 -12.703 5.211 -17.768 1.00 0.00 H new ATOM 0 HA ALA A 4 -11.365 3.528 -17.204 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -8.930 3.731 -17.582 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.867 4.381 -18.948 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.115 5.490 -17.778 1.00 0.00 H new ATOM 41 N GLU A 5 -9.601 5.514 -15.252 1.00 0.00 N ATOM 42 CA GLU A 5 -9.179 5.731 -13.872 1.00 0.00 C ATOM 43 C GLU A 5 -8.858 4.410 -13.177 1.00 0.00 C ATOM 44 O GLU A 5 -9.736 3.776 -12.593 1.00 0.00 O ATOM 45 CB GLU A 5 -10.270 6.476 -13.103 1.00 0.00 C ATOM 46 CG GLU A 5 -9.751 7.247 -11.900 1.00 0.00 C ATOM 47 CD GLU A 5 -8.603 8.175 -12.252 1.00 0.00 C ATOM 48 OE1 GLU A 5 -8.785 9.033 -13.140 1.00 0.00 O ATOM 49 OE2 GLU A 5 -7.524 8.043 -11.637 1.00 0.00 O ATOM 0 H GLU A 5 -9.133 6.112 -15.933 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.271 6.334 -13.886 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -10.770 7.169 -13.779 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -11.020 5.760 -12.768 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.565 7.830 -11.468 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.423 6.543 -11.136 1.00 0.00 H new ATOM 56 N VAL A 6 -7.595 4.004 -13.246 1.00 0.00 N ATOM 57 CA VAL A 6 -7.158 2.759 -12.625 1.00 0.00 C ATOM 58 C VAL A 6 -6.327 3.030 -11.375 1.00 0.00 C ATOM 59 O VAL A 6 -5.711 4.087 -11.246 1.00 0.00 O ATOM 60 CB VAL A 6 -6.332 1.904 -13.603 1.00 0.00 C ATOM 61 CG1 VAL A 6 -6.046 0.534 -13.007 1.00 0.00 C ATOM 62 CG2 VAL A 6 -7.050 1.773 -14.937 1.00 0.00 C ATOM 0 H VAL A 6 -6.856 4.518 -13.725 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.058 2.211 -12.347 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.380 2.405 -13.777 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.461 -0.055 -13.713 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.485 0.651 -12.080 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.987 0.024 -12.800 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.450 1.165 -15.615 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.019 1.297 -14.784 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.196 2.762 -15.370 1.00 0.00 H new ATOM 72 N MET A 7 -6.315 2.067 -10.459 1.00 0.00 N ATOM 73 CA MET A 7 -5.560 2.200 -9.219 1.00 0.00 C ATOM 74 C MET A 7 -6.043 3.400 -8.413 1.00 0.00 C ATOM 75 O MET A 7 -5.324 4.387 -8.254 1.00 0.00 O ATOM 76 CB MET A 7 -4.065 2.336 -9.518 1.00 0.00 C ATOM 77 CG MET A 7 -3.562 1.355 -10.564 1.00 0.00 C ATOM 78 SD MET A 7 -1.786 1.066 -10.447 1.00 0.00 S ATOM 79 CE MET A 7 -1.161 2.367 -11.508 1.00 0.00 C ATOM 0 H MET A 7 -6.820 1.186 -10.553 1.00 0.00 H new ATOM 0 HA MET A 7 -5.723 1.300 -8.626 1.00 0.00 H new ATOM 0 HB2 MET A 7 -3.862 3.352 -9.857 1.00 0.00 H new ATOM 0 HB3 MET A 7 -3.504 2.190 -8.595 1.00 0.00 H new ATOM 0 HG2 MET A 7 -4.089 0.407 -10.451 1.00 0.00 H new ATOM 0 HG3 MET A 7 -3.800 1.735 -11.557 1.00 0.00 H new ATOM 0 HE1 MET A 7 -0.072 2.320 -11.539 1.00 0.00 H new ATOM 0 HE2 MET A 7 -1.558 2.238 -12.515 1.00 0.00 H new ATOM 0 HE3 MET A 7 -1.472 3.336 -11.117 1.00 0.00 H new ATOM 89 N LYS A 8 -7.266 3.306 -7.903 1.00 0.00 N ATOM 90 CA LYS A 8 -7.847 4.381 -7.110 1.00 0.00 C ATOM 91 C LYS A 8 -7.632 4.130 -5.621 1.00 0.00 C ATOM 92 O LYS A 8 -8.561 4.229 -4.820 1.00 0.00 O ATOM 93 CB LYS A 8 -9.341 4.518 -7.410 1.00 0.00 C ATOM 94 CG LYS A 8 -9.645 5.421 -8.594 1.00 0.00 C ATOM 95 CD LYS A 8 -9.158 6.841 -8.350 1.00 0.00 C ATOM 96 CE LYS A 8 -10.183 7.868 -8.806 1.00 0.00 C ATOM 97 NZ LYS A 8 -11.034 8.340 -7.679 1.00 0.00 N ATOM 0 H LYS A 8 -7.874 2.496 -8.025 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.347 5.311 -7.380 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -9.756 3.529 -7.603 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.846 4.909 -6.527 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.170 5.021 -9.490 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.719 5.430 -8.780 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.951 6.978 -7.289 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.220 7.001 -8.881 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.670 8.719 -9.255 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.814 7.432 -9.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.720 9.039 -8.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.543 7.532 -7.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.434 8.779 -6.952 1.00 0.00 H new ATOM 111 N LYS A 9 -6.397 3.801 -5.261 1.00 0.00 N ATOM 112 CA LYS A 9 -6.051 3.532 -3.870 1.00 0.00 C ATOM 113 C LYS A 9 -6.863 2.358 -3.328 1.00 0.00 C ATOM 114 O LYS A 9 -7.582 2.490 -2.337 1.00 0.00 O ATOM 115 CB LYS A 9 -6.291 4.777 -3.013 1.00 0.00 C ATOM 116 CG LYS A 9 -5.356 5.930 -3.341 1.00 0.00 C ATOM 117 CD LYS A 9 -5.978 6.881 -4.350 1.00 0.00 C ATOM 118 CE LYS A 9 -6.612 8.081 -3.667 1.00 0.00 C ATOM 119 NZ LYS A 9 -8.083 7.914 -3.503 1.00 0.00 N ATOM 0 H LYS A 9 -5.618 3.714 -5.913 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.994 3.270 -3.826 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.321 5.106 -3.146 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.174 4.513 -1.962 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.113 6.474 -2.428 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.419 5.539 -3.738 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.215 7.221 -5.050 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.732 6.352 -4.933 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.152 8.227 -2.690 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.412 8.979 -4.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.477 8.754 -3.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.526 7.800 -4.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.274 7.072 -2.924 1.00 0.00 H new ATOM 133 N TYR A 10 -6.743 1.211 -3.988 1.00 0.00 N ATOM 134 CA TYR A 10 -7.463 0.013 -3.577 1.00 0.00 C ATOM 135 C TYR A 10 -6.882 -1.226 -4.252 1.00 0.00 C ATOM 136 O TYR A 10 -6.864 -1.326 -5.478 1.00 0.00 O ATOM 137 CB TYR A 10 -8.950 0.144 -3.920 1.00 0.00 C ATOM 138 CG TYR A 10 -9.777 -1.055 -3.514 1.00 0.00 C ATOM 139 CD1 TYR A 10 -9.668 -2.262 -4.193 1.00 0.00 C ATOM 140 CD2 TYR A 10 -10.670 -0.979 -2.452 1.00 0.00 C ATOM 141 CE1 TYR A 10 -10.425 -3.359 -3.826 1.00 0.00 C ATOM 142 CE2 TYR A 10 -11.429 -2.072 -2.078 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.302 -3.259 -2.768 1.00 0.00 C ATOM 144 OH TYR A 10 -12.056 -4.349 -2.397 1.00 0.00 O ATOM 0 H TYR A 10 -6.153 1.087 -4.811 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.354 -0.096 -2.498 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.350 1.032 -3.430 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.054 0.298 -4.994 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.980 -2.345 -5.022 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.773 -0.051 -1.910 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.329 -4.290 -4.366 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.118 -1.997 -1.250 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.695 -4.730 -1.569 1.00 0.00 H new ATOM 154 N CYS A 11 -6.409 -2.168 -3.443 1.00 0.00 N ATOM 155 CA CYS A 11 -5.831 -3.402 -3.965 1.00 0.00 C ATOM 156 C CYS A 11 -6.919 -4.434 -4.244 1.00 0.00 C ATOM 157 O CYS A 11 -7.553 -4.944 -3.321 1.00 0.00 O ATOM 158 CB CYS A 11 -4.809 -3.971 -2.980 1.00 0.00 C ATOM 159 SG CYS A 11 -3.644 -5.161 -3.724 1.00 0.00 S ATOM 0 H CYS A 11 -6.414 -2.101 -2.425 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.326 -3.170 -4.903 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.243 -3.148 -2.544 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.340 -4.460 -2.163 1.00 0.00 H new ATOM 164 N SER A 12 -7.133 -4.732 -5.521 1.00 0.00 N ATOM 165 CA SER A 12 -8.148 -5.700 -5.921 1.00 0.00 C ATOM 166 C SER A 12 -7.790 -7.101 -5.434 1.00 0.00 C ATOM 167 O SER A 12 -8.668 -7.897 -5.103 1.00 0.00 O ATOM 168 CB SER A 12 -8.309 -5.703 -7.442 1.00 0.00 C ATOM 169 OG SER A 12 -8.335 -4.382 -7.954 1.00 0.00 O ATOM 0 H SER A 12 -6.617 -4.317 -6.297 1.00 0.00 H new ATOM 0 HA SER A 12 -9.092 -5.407 -5.462 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.488 -6.257 -7.897 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.230 -6.220 -7.712 1.00 0.00 H new ATOM 0 HG SER A 12 -8.437 -4.411 -8.928 1.00 0.00 H new ATOM 175 N THR A 13 -6.495 -7.396 -5.397 1.00 0.00 N ATOM 176 CA THR A 13 -6.021 -8.702 -4.953 1.00 0.00 C ATOM 177 C THR A 13 -6.244 -8.884 -3.455 1.00 0.00 C ATOM 178 O THR A 13 -6.848 -9.865 -3.021 1.00 0.00 O ATOM 179 CB THR A 13 -4.537 -8.866 -5.283 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.172 -8.047 -6.379 1.00 0.00 O ATOM 181 CG2 THR A 13 -4.154 -10.290 -5.626 1.00 0.00 C ATOM 0 H THR A 13 -5.755 -6.749 -5.669 1.00 0.00 H new ATOM 0 HA THR A 13 -6.592 -9.466 -5.481 1.00 0.00 H new ATOM 0 HB THR A 13 -4.006 -8.572 -4.377 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.219 -8.165 -6.573 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.088 -10.336 -5.850 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.376 -10.940 -4.780 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.722 -10.620 -6.496 1.00 0.00 H new ATOM 189 N CYS A 14 -5.751 -7.931 -2.671 1.00 0.00 N ATOM 190 CA CYS A 14 -5.890 -7.981 -1.224 1.00 0.00 C ATOM 191 C CYS A 14 -7.312 -7.630 -0.797 1.00 0.00 C ATOM 192 O CYS A 14 -7.787 -8.083 0.245 1.00 0.00 O ATOM 193 CB CYS A 14 -4.900 -7.015 -0.581 1.00 0.00 C ATOM 194 SG CYS A 14 -3.154 -7.492 -0.784 1.00 0.00 S ATOM 0 H CYS A 14 -5.250 -7.113 -3.017 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.678 -8.997 -0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.046 -6.023 -1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.123 -6.939 0.483 1.00 0.00 H new ATOM 199 N ASP A 15 -7.986 -6.818 -1.607 1.00 0.00 N ATOM 200 CA ASP A 15 -9.354 -6.399 -1.316 1.00 0.00 C ATOM 201 C ASP A 15 -9.379 -5.368 -0.192 1.00 0.00 C ATOM 202 O ASP A 15 -10.124 -5.507 0.778 1.00 0.00 O ATOM 203 CB ASP A 15 -10.220 -7.606 -0.942 1.00 0.00 C ATOM 204 CG ASP A 15 -11.698 -7.349 -1.167 1.00 0.00 C ATOM 205 OD1 ASP A 15 -12.260 -6.475 -0.474 1.00 0.00 O ATOM 206 OD2 ASP A 15 -12.292 -8.023 -2.034 1.00 0.00 O ATOM 0 H ASP A 15 -7.605 -6.436 -2.473 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.763 -5.940 -2.216 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.910 -8.469 -1.532 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.053 -7.859 0.105 1.00 0.00 H new ATOM 211 N ILE A 16 -8.557 -4.332 -0.332 1.00 0.00 N ATOM 212 CA ILE A 16 -8.482 -3.273 0.670 1.00 0.00 C ATOM 213 C ILE A 16 -8.263 -1.916 0.012 1.00 0.00 C ATOM 214 O ILE A 16 -7.875 -1.835 -1.154 1.00 0.00 O ATOM 215 CB ILE A 16 -7.347 -3.528 1.683 1.00 0.00 C ATOM 216 CG1 ILE A 16 -7.255 -5.017 2.027 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.567 -2.703 2.941 1.00 0.00 C ATOM 218 CD1 ILE A 16 -6.141 -5.344 2.997 1.00 0.00 C ATOM 0 H ILE A 16 -7.934 -4.203 -1.129 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.434 -3.273 1.201 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.404 -3.224 1.229 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.204 -5.343 2.453 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.105 -5.585 1.109 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.758 -2.893 3.647 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.582 -1.644 2.684 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.518 -2.980 3.396 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.135 -6.416 3.196 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.185 -5.049 2.565 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.300 -4.803 3.930 1.00 0.00 H new ATOM 230 N SER A 17 -8.513 -0.850 0.765 1.00 0.00 N ATOM 231 CA SER A 17 -8.343 0.504 0.254 1.00 0.00 C ATOM 232 C SER A 17 -7.538 1.358 1.228 1.00 0.00 C ATOM 233 O SER A 17 -7.508 1.086 2.428 1.00 0.00 O ATOM 234 CB SER A 17 -9.707 1.150 -0.002 1.00 0.00 C ATOM 235 OG SER A 17 -9.728 1.821 -1.250 1.00 0.00 O ATOM 0 H SER A 17 -8.834 -0.898 1.732 1.00 0.00 H new ATOM 0 HA SER A 17 -7.794 0.444 -0.686 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.484 0.386 0.016 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.935 1.855 0.797 1.00 0.00 H new ATOM 0 HG SER A 17 -8.889 2.313 -1.371 1.00 0.00 H new ATOM 241 N PHE A 18 -6.887 2.390 0.704 1.00 0.00 N ATOM 242 CA PHE A 18 -6.081 3.284 1.527 1.00 0.00 C ATOM 243 C PHE A 18 -6.448 4.742 1.268 1.00 0.00 C ATOM 244 O PHE A 18 -6.494 5.187 0.122 1.00 0.00 O ATOM 245 CB PHE A 18 -4.593 3.062 1.252 1.00 0.00 C ATOM 246 CG PHE A 18 -4.192 1.615 1.261 1.00 0.00 C ATOM 247 CD1 PHE A 18 -3.830 0.989 2.444 1.00 0.00 C ATOM 248 CD2 PHE A 18 -4.177 0.878 0.086 1.00 0.00 C ATOM 249 CE1 PHE A 18 -3.462 -0.342 2.455 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.809 -0.453 0.091 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.451 -1.065 1.278 1.00 0.00 C ATOM 0 H PHE A 18 -6.902 2.629 -0.288 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.287 3.058 2.573 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.342 3.494 0.283 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.009 3.597 2.001 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.836 1.549 3.368 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.456 1.351 -0.844 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.183 -0.818 3.384 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.801 -1.015 -0.831 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.163 -2.106 1.285 1.00 0.00 H new ATOM 261 N ASN A 19 -6.708 5.481 2.342 1.00 0.00 N ATOM 262 CA ASN A 19 -7.072 6.889 2.233 1.00 0.00 C ATOM 263 C ASN A 19 -5.937 7.700 1.615 1.00 0.00 C ATOM 264 O ASN A 19 -6.173 8.709 0.950 1.00 0.00 O ATOM 265 CB ASN A 19 -7.426 7.453 3.609 1.00 0.00 C ATOM 266 CG ASN A 19 -8.902 7.313 3.929 1.00 0.00 C ATOM 267 OD1 ASN A 19 -9.549 8.265 4.363 1.00 0.00 O ATOM 268 ND2 ASN A 19 -9.442 6.118 3.713 1.00 0.00 N ATOM 0 H ASN A 19 -6.673 5.128 3.298 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.943 6.963 1.582 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.841 6.938 4.371 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.146 8.506 3.650 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.431 5.962 3.908 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.867 5.356 3.352 1.00 0.00 H new ATOM 275 N TYR A 20 -4.706 7.254 1.839 1.00 0.00 N ATOM 276 CA TYR A 20 -3.535 7.940 1.304 1.00 0.00 C ATOM 277 C TYR A 20 -2.925 7.156 0.147 1.00 0.00 C ATOM 278 O TYR A 20 -2.677 5.956 0.261 1.00 0.00 O ATOM 279 CB TYR A 20 -2.491 8.146 2.402 1.00 0.00 C ATOM 280 CG TYR A 20 -3.011 8.911 3.599 1.00 0.00 C ATOM 281 CD1 TYR A 20 -3.436 10.228 3.473 1.00 0.00 C ATOM 282 CD2 TYR A 20 -3.076 8.317 4.852 1.00 0.00 C ATOM 283 CE1 TYR A 20 -3.912 10.931 4.563 1.00 0.00 C ATOM 284 CE2 TYR A 20 -3.551 9.013 5.947 1.00 0.00 C ATOM 285 CZ TYR A 20 -3.967 10.320 5.798 1.00 0.00 C ATOM 286 OH TYR A 20 -4.440 11.016 6.887 1.00 0.00 O ATOM 0 H TYR A 20 -4.493 6.421 2.387 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.856 8.913 0.931 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.128 7.173 2.733 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.637 8.679 1.984 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.394 10.710 2.507 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.750 7.294 4.973 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.239 11.954 4.448 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.596 8.536 6.915 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.414 10.440 7.680 1.00 0.00 H new ATOM 296 N VAL A 21 -2.684 7.843 -0.965 1.00 0.00 N ATOM 297 CA VAL A 21 -2.099 7.209 -2.140 1.00 0.00 C ATOM 298 C VAL A 21 -0.729 6.622 -1.820 1.00 0.00 C ATOM 299 O VAL A 21 -0.355 5.573 -2.342 1.00 0.00 O ATOM 300 CB VAL A 21 -1.960 8.206 -3.308 1.00 0.00 C ATOM 301 CG1 VAL A 21 -1.495 7.492 -4.568 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.274 8.933 -3.552 1.00 0.00 C ATOM 0 H VAL A 21 -2.884 8.837 -1.077 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.775 6.407 -2.437 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.207 8.947 -3.039 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.403 8.212 -5.381 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.527 7.025 -4.385 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.221 6.727 -4.842 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.155 9.632 -4.380 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.051 8.209 -3.797 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.559 9.480 -2.654 1.00 0.00 H new ATOM 312 N LYS A 22 0.013 7.304 -0.953 1.00 0.00 N ATOM 313 CA LYS A 22 1.341 6.847 -0.557 1.00 0.00 C ATOM 314 C LYS A 22 1.283 5.424 -0.016 1.00 0.00 C ATOM 315 O LYS A 22 2.217 4.642 -0.190 1.00 0.00 O ATOM 316 CB LYS A 22 1.936 7.784 0.496 1.00 0.00 C ATOM 317 CG LYS A 22 2.245 9.175 -0.033 1.00 0.00 C ATOM 318 CD LYS A 22 2.166 10.219 1.069 1.00 0.00 C ATOM 319 CE LYS A 22 3.272 10.033 2.095 1.00 0.00 C ATOM 320 NZ LYS A 22 2.809 10.343 3.475 1.00 0.00 N ATOM 0 H LYS A 22 -0.282 8.175 -0.511 1.00 0.00 H new ATOM 0 HA LYS A 22 1.980 6.857 -1.440 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.240 7.868 1.331 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.852 7.342 0.888 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.242 9.185 -0.474 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.542 9.428 -0.827 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.237 11.215 0.633 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.196 10.155 1.563 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.634 9.006 2.056 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.114 10.677 1.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.593 10.204 4.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.487 11.331 3.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.022 9.711 3.727 1.00 0.00 H new ATOM 334 N THR A 23 0.174 5.094 0.638 1.00 0.00 N ATOM 335 CA THR A 23 -0.015 3.764 1.201 1.00 0.00 C ATOM 336 C THR A 23 -0.073 2.714 0.098 1.00 0.00 C ATOM 337 O THR A 23 0.612 1.693 0.161 1.00 0.00 O ATOM 338 CB THR A 23 -1.301 3.718 2.025 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.472 4.917 2.758 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.343 2.568 3.007 1.00 0.00 C ATOM 0 H THR A 23 -0.608 5.731 0.791 1.00 0.00 H new ATOM 0 HA THR A 23 0.834 3.544 1.848 1.00 0.00 H new ATOM 0 HB THR A 23 -2.103 3.583 1.299 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.302 4.868 3.277 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.283 2.595 3.559 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.267 1.625 2.466 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.510 2.655 3.705 1.00 0.00 H new ATOM 348 N TYR A 24 -0.893 2.976 -0.916 1.00 0.00 N ATOM 349 CA TYR A 24 -1.039 2.056 -2.036 1.00 0.00 C ATOM 350 C TYR A 24 0.294 1.866 -2.746 1.00 0.00 C ATOM 351 O TYR A 24 0.597 0.783 -3.245 1.00 0.00 O ATOM 352 CB TYR A 24 -2.085 2.578 -3.021 1.00 0.00 C ATOM 353 CG TYR A 24 -2.679 1.503 -3.903 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.211 0.343 -3.355 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.708 1.649 -5.284 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.755 -0.641 -4.158 1.00 0.00 C ATOM 357 CE2 TYR A 24 -3.250 0.669 -6.094 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.772 -0.473 -5.527 1.00 0.00 C ATOM 359 OH TYR A 24 -4.313 -1.451 -6.329 1.00 0.00 O ATOM 0 H TYR A 24 -1.465 3.818 -0.984 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.370 1.093 -1.648 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.887 3.062 -2.463 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.629 3.342 -3.651 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.199 0.208 -2.284 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.300 2.543 -5.732 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.165 -1.537 -3.716 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.264 0.798 -7.166 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.289 -1.440 -6.245 1.00 0.00 H new ATOM 369 N LEU A 25 1.090 2.928 -2.778 1.00 0.00 N ATOM 370 CA LEU A 25 2.397 2.877 -3.417 1.00 0.00 C ATOM 371 C LEU A 25 3.311 1.920 -2.668 1.00 0.00 C ATOM 372 O LEU A 25 3.761 0.913 -3.214 1.00 0.00 O ATOM 373 CB LEU A 25 3.020 4.275 -3.471 1.00 0.00 C ATOM 374 CG LEU A 25 3.520 4.708 -4.850 1.00 0.00 C ATOM 375 CD1 LEU A 25 3.325 6.204 -5.043 1.00 0.00 C ATOM 376 CD2 LEU A 25 4.983 4.333 -5.028 1.00 0.00 C ATOM 0 H LEU A 25 0.853 3.832 -2.370 1.00 0.00 H new ATOM 0 HA LEU A 25 2.272 2.514 -4.437 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.282 4.999 -3.125 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.855 4.312 -2.771 1.00 0.00 H new ATOM 0 HG LEU A 25 2.936 4.185 -5.608 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.686 6.494 -6.030 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.266 6.447 -4.959 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.883 6.745 -4.279 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.322 4.649 -6.015 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.581 4.828 -4.263 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.096 3.253 -4.934 1.00 0.00 H new ATOM 388 N ALA A 26 3.572 2.240 -1.408 1.00 0.00 N ATOM 389 CA ALA A 26 4.422 1.411 -0.570 1.00 0.00 C ATOM 390 C ALA A 26 3.838 0.011 -0.415 1.00 0.00 C ATOM 391 O ALA A 26 4.549 -0.935 -0.073 1.00 0.00 O ATOM 392 CB ALA A 26 4.617 2.060 0.791 1.00 0.00 C ATOM 0 H ALA A 26 3.205 3.071 -0.944 1.00 0.00 H new ATOM 0 HA ALA A 26 5.393 1.319 -1.056 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.256 1.428 1.408 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.086 3.036 0.665 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.649 2.182 1.278 1.00 0.00 H new ATOM 398 N HIS A 27 2.539 -0.115 -0.669 1.00 0.00 N ATOM 399 CA HIS A 27 1.859 -1.399 -0.560 1.00 0.00 C ATOM 400 C HIS A 27 2.338 -2.360 -1.643 1.00 0.00 C ATOM 401 O HIS A 27 2.787 -3.467 -1.348 1.00 0.00 O ATOM 402 CB HIS A 27 0.343 -1.208 -0.660 1.00 0.00 C ATOM 403 CG HIS A 27 -0.432 -2.487 -0.582 1.00 0.00 C ATOM 404 ND1 HIS A 27 -0.959 -2.997 0.583 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.765 -3.367 -1.560 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.578 -4.147 0.285 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.491 -4.416 -1.004 1.00 0.00 N ATOM 0 H HIS A 27 1.937 0.658 -0.952 1.00 0.00 H new ATOM 0 HA HIS A 27 2.098 -1.829 0.413 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.016 -0.546 0.142 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.110 -0.709 -1.601 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -0.890 -2.574 1.509 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.507 -3.269 -2.604 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.083 -4.773 1.006 1.00 0.00 H new ATOM 415 N LYS A 28 2.245 -1.928 -2.895 1.00 0.00 N ATOM 416 CA LYS A 28 2.676 -2.755 -4.016 1.00 0.00 C ATOM 417 C LYS A 28 4.196 -2.904 -4.034 1.00 0.00 C ATOM 418 O LYS A 28 4.735 -3.749 -4.749 1.00 0.00 O ATOM 419 CB LYS A 28 2.195 -2.151 -5.336 1.00 0.00 C ATOM 420 CG LYS A 28 0.718 -1.788 -5.338 1.00 0.00 C ATOM 421 CD LYS A 28 -0.135 -2.932 -5.862 1.00 0.00 C ATOM 422 CE LYS A 28 -1.563 -2.483 -6.131 1.00 0.00 C ATOM 423 NZ LYS A 28 -2.136 -3.150 -7.333 1.00 0.00 N ATOM 0 H LYS A 28 1.877 -1.014 -3.159 1.00 0.00 H new ATOM 0 HA LYS A 28 2.235 -3.744 -3.894 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.780 -1.257 -5.551 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.387 -2.860 -6.141 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.404 -1.532 -4.326 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.560 -0.903 -5.954 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.304 -3.324 -6.780 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.139 -3.746 -5.137 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.183 -2.704 -5.262 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.584 -1.402 -6.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.116 -2.831 -7.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.569 -2.905 -8.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.124 -4.181 -7.197 1.00 0.00 H new ATOM 437 N GLN A 29 4.881 -2.080 -3.246 1.00 0.00 N ATOM 438 CA GLN A 29 6.335 -2.124 -3.177 1.00 0.00 C ATOM 439 C GLN A 29 6.812 -3.390 -2.470 1.00 0.00 C ATOM 440 O GLN A 29 7.484 -4.229 -3.070 1.00 0.00 O ATOM 441 CB GLN A 29 6.871 -0.885 -2.451 1.00 0.00 C ATOM 442 CG GLN A 29 7.464 0.174 -3.374 1.00 0.00 C ATOM 443 CD GLN A 29 6.734 0.288 -4.701 1.00 0.00 C ATOM 444 OE1 GLN A 29 7.011 -0.457 -5.641 1.00 0.00 O ATOM 445 NE2 GLN A 29 5.796 1.225 -4.783 1.00 0.00 N ATOM 0 H GLN A 29 4.451 -1.375 -2.647 1.00 0.00 H new ATOM 0 HA GLN A 29 6.720 -2.135 -4.197 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.061 -0.437 -1.875 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.634 -1.197 -1.738 1.00 0.00 H new ATOM 0 HG2 GLN A 29 7.441 1.140 -2.870 1.00 0.00 H new ATOM 0 HG3 GLN A 29 8.511 -0.062 -3.562 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.599 1.821 -3.979 1.00 0.00 H new ATOM 0 HE22 GLN A 29 5.273 1.349 -5.650 1.00 0.00 H new ATOM 454 N PHE A 30 6.474 -3.517 -1.190 1.00 0.00 N ATOM 455 CA PHE A 30 6.886 -4.678 -0.409 1.00 0.00 C ATOM 456 C PHE A 30 5.852 -5.050 0.653 1.00 0.00 C ATOM 457 O PHE A 30 6.161 -5.781 1.595 1.00 0.00 O ATOM 458 CB PHE A 30 8.226 -4.408 0.270 1.00 0.00 C ATOM 459 CG PHE A 30 8.471 -2.958 0.584 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.681 -2.294 1.509 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.489 -2.262 -0.046 1.00 0.00 C ATOM 462 CE1 PHE A 30 7.904 -0.961 1.800 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.717 -0.929 0.241 1.00 0.00 C ATOM 464 CZ PHE A 30 8.923 -0.278 1.165 1.00 0.00 C ATOM 0 H PHE A 30 5.919 -2.834 -0.674 1.00 0.00 H new ATOM 0 HA PHE A 30 6.979 -5.514 -1.102 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.275 -4.983 1.195 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.027 -4.770 -0.374 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.883 -2.823 2.008 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.112 -2.766 -0.770 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.282 -0.454 2.523 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.515 -0.397 -0.256 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.099 0.763 1.391 1.00 0.00 H new ATOM 474 N TYR A 31 4.632 -4.554 0.504 1.00 0.00 N ATOM 475 CA TYR A 31 3.571 -4.852 1.460 1.00 0.00 C ATOM 476 C TYR A 31 2.541 -5.801 0.857 1.00 0.00 C ATOM 477 O TYR A 31 1.775 -6.442 1.578 1.00 0.00 O ATOM 478 CB TYR A 31 2.890 -3.561 1.920 1.00 0.00 C ATOM 479 CG TYR A 31 2.702 -3.475 3.418 1.00 0.00 C ATOM 480 CD1 TYR A 31 3.688 -2.929 4.230 1.00 0.00 C ATOM 481 CD2 TYR A 31 1.540 -3.942 4.019 1.00 0.00 C ATOM 482 CE1 TYR A 31 3.521 -2.850 5.600 1.00 0.00 C ATOM 483 CE2 TYR A 31 1.366 -3.865 5.388 1.00 0.00 C ATOM 484 CZ TYR A 31 2.358 -3.319 6.174 1.00 0.00 C ATOM 485 OH TYR A 31 2.188 -3.241 7.537 1.00 0.00 O ATOM 0 H TYR A 31 4.351 -3.946 -0.265 1.00 0.00 H new ATOM 0 HA TYR A 31 4.023 -5.341 2.323 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.483 -2.709 1.587 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.917 -3.481 1.435 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.600 -2.560 3.784 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.761 -4.372 3.407 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.297 -2.423 6.218 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.456 -4.231 5.840 1.00 0.00 H new ATOM 0 HH TYR A 31 1.315 -3.613 7.780 1.00 0.00 H new ATOM 495 N CYS A 32 2.528 -5.888 -0.469 1.00 0.00 N ATOM 496 CA CYS A 32 1.593 -6.758 -1.169 1.00 0.00 C ATOM 497 C CYS A 32 2.236 -8.106 -1.481 1.00 0.00 C ATOM 498 O CYS A 32 3.147 -8.194 -2.303 1.00 0.00 O ATOM 499 CB CYS A 32 1.128 -6.091 -2.462 1.00 0.00 C ATOM 500 SG CYS A 32 -0.347 -6.858 -3.206 1.00 0.00 S ATOM 0 H CYS A 32 3.156 -5.366 -1.080 1.00 0.00 H new ATOM 0 HA CYS A 32 0.732 -6.929 -0.522 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.916 -5.041 -2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.943 -6.118 -3.186 1.00 0.00 H new ATOM 505 N LYS A 33 1.755 -9.154 -0.820 1.00 0.00 N ATOM 506 CA LYS A 33 2.284 -10.495 -1.030 1.00 0.00 C ATOM 507 C LYS A 33 1.404 -11.287 -1.992 1.00 0.00 C ATOM 508 O LYS A 33 1.366 -12.516 -1.946 1.00 0.00 O ATOM 509 CB LYS A 33 2.395 -11.236 0.303 1.00 0.00 C ATOM 510 CG LYS A 33 1.058 -11.456 0.992 1.00 0.00 C ATOM 511 CD LYS A 33 0.791 -10.390 2.042 1.00 0.00 C ATOM 512 CE LYS A 33 -0.673 -9.982 2.062 1.00 0.00 C ATOM 513 NZ LYS A 33 -1.155 -9.704 3.443 1.00 0.00 N ATOM 0 H LYS A 33 1.001 -9.100 -0.135 1.00 0.00 H new ATOM 0 HA LYS A 33 3.276 -10.400 -1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.870 -12.202 0.133 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.049 -10.672 0.969 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.259 -11.446 0.250 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.046 -12.440 1.460 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.079 -10.765 3.024 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.411 -9.516 1.841 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.811 -9.095 1.444 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.277 -10.775 1.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.158 -9.429 3.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.048 -10.558 4.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.597 -8.930 3.856 1.00 0.00 H new ATOM 527 N ASN A 34 0.698 -10.574 -2.867 1.00 0.00 N ATOM 528 CA ASN A 34 -0.181 -11.210 -3.844 1.00 0.00 C ATOM 529 C ASN A 34 -1.146 -12.180 -3.165 1.00 0.00 C ATOM 530 O ASN A 34 -0.947 -13.395 -3.200 1.00 0.00 O ATOM 531 CB ASN A 34 0.646 -11.950 -4.897 1.00 0.00 C ATOM 532 CG ASN A 34 0.006 -11.904 -6.272 1.00 0.00 C ATOM 533 OD1 ASN A 34 -1.197 -11.672 -6.402 1.00 0.00 O ATOM 534 ND2 ASN A 34 0.808 -12.126 -7.306 1.00 0.00 N ATOM 0 H ASN A 34 0.718 -9.556 -2.919 1.00 0.00 H new ATOM 0 HA ASN A 34 -0.765 -10.429 -4.330 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.642 -11.510 -4.948 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.772 -12.989 -4.592 1.00 0.00 H new ATOM 0 HD21 ASN A 34 0.434 -12.108 -8.255 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.799 -12.314 -7.152 1.00 0.00 H new ATOM 541 N LYS A 35 -2.189 -11.635 -2.549 1.00 0.00 N ATOM 542 CA LYS A 35 -3.184 -12.453 -1.863 1.00 0.00 C ATOM 543 C LYS A 35 -4.578 -12.217 -2.441 1.00 0.00 C ATOM 544 O LYS A 35 -5.392 -11.507 -1.850 1.00 0.00 O ATOM 545 CB LYS A 35 -3.181 -12.146 -0.364 1.00 0.00 C ATOM 546 CG LYS A 35 -2.275 -13.061 0.443 1.00 0.00 C ATOM 547 CD LYS A 35 -2.882 -13.394 1.796 1.00 0.00 C ATOM 548 CE LYS A 35 -2.137 -14.532 2.476 1.00 0.00 C ATOM 549 NZ LYS A 35 -1.891 -15.670 1.546 1.00 0.00 N ATOM 0 H LYS A 35 -2.368 -10.632 -2.510 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.922 -13.500 -2.013 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.867 -11.113 -0.214 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.199 -12.228 0.017 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.097 -13.981 -0.113 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.306 -12.582 0.586 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.859 -12.510 2.434 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.929 -13.668 1.669 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.185 -14.165 2.860 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.713 -14.882 3.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.717 -16.536 2.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.723 -15.807 0.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.060 -15.462 0.955 1.00 0.00 H new ATOM 563 N PRO A 36 -4.871 -12.812 -3.610 1.00 0.00 N ATOM 564 CA PRO A 36 -6.174 -12.664 -4.265 1.00 0.00 C ATOM 565 C PRO A 36 -7.287 -13.383 -3.511 1.00 0.00 C ATOM 566 O PRO A 36 -7.116 -13.631 -2.300 1.00 0.00 O ATOM 567 CB PRO A 36 -5.957 -13.304 -5.638 1.00 0.00 C ATOM 568 CG PRO A 36 -4.852 -14.280 -5.430 1.00 0.00 C ATOM 569 CD PRO A 36 -3.959 -13.676 -4.381 1.00 0.00 C ATOM 570 OXT PRO A 36 -8.322 -13.693 -4.139 1.00 1.00 O ATOM 0 HA PRO A 36 -6.490 -11.622 -4.311 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -6.861 -13.799 -5.991 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -5.690 -12.557 -6.385 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -5.240 -15.245 -5.104 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -4.304 -14.453 -6.356 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -3.504 -14.441 -3.752 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.145 -13.104 -4.827 1.00 0.00 H new TER 578 PRO A 36 HETATM 579 ZN ZN A 37 -2.158 -5.922 -2.139 1.00 1.00 ZN