USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 262 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 1 CYS H1 : A 1 CYS N : A 39 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 39 ARG C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc=-0.00953 (180deg=-0.00953) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -158:sc= -0.729 USER MOD Single : A 25 ASN : amide:sc= -1.08 K(o=-1.1,f=-12!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.634 2.205 3.483 1.00 34.15 N ATOM 2 CA CYS A 1 -2.438 2.695 4.134 1.00 45.31 C ATOM 3 C CYS A 1 -1.931 3.921 3.409 1.00 41.55 C ATOM 4 O CYS A 1 -0.723 4.144 3.264 1.00 5.42 O ATOM 5 CB CYS A 1 -1.385 1.593 4.184 1.00 71.32 C ATOM 6 SG CYS A 1 -1.067 0.800 2.587 1.00 74.33 S ATOM 0 H3 CYS A 1 -3.981 1.362 3.983 1.00 34.15 H new ATOM 0 HA CYS A 1 -2.666 2.982 5.161 1.00 45.31 H new ATOM 0 HB2 CYS A 1 -0.453 2.013 4.561 1.00 71.32 H new ATOM 0 HB3 CYS A 1 -1.704 0.833 4.898 1.00 71.32 H new ATOM 11 N GLU A 2 -2.867 4.751 3.015 1.00 64.13 N ATOM 12 CA GLU A 2 -2.578 5.969 2.303 1.00 2.21 C ATOM 13 C GLU A 2 -2.349 7.065 3.308 1.00 25.15 C ATOM 14 O GLU A 2 -2.960 7.061 4.392 1.00 60.42 O ATOM 15 CB GLU A 2 -3.751 6.331 1.406 1.00 3.35 C ATOM 16 CG GLU A 2 -4.028 5.296 0.342 1.00 33.21 C ATOM 17 CD GLU A 2 -5.287 5.556 -0.429 1.00 71.51 C ATOM 18 OE1 GLU A 2 -5.310 6.464 -1.288 1.00 61.11 O ATOM 19 OE2 GLU A 2 -6.278 4.832 -0.214 1.00 11.15 O1- ATOM 0 H GLU A 2 -3.861 4.596 3.182 1.00 64.13 H new ATOM 0 HA GLU A 2 -1.691 5.838 1.684 1.00 2.21 H new ATOM 0 HB2 GLU A 2 -4.643 6.460 2.019 1.00 3.35 H new ATOM 0 HB3 GLU A 2 -3.552 7.290 0.928 1.00 3.35 H new ATOM 0 HG2 GLU A 2 -3.187 5.264 -0.351 1.00 33.21 H new ATOM 0 HG3 GLU A 2 -4.094 4.314 0.810 1.00 33.21 H new ATOM 26 N ALA A 3 -1.501 7.988 2.969 1.00 61.24 N ATOM 27 CA ALA A 3 -1.106 9.028 3.843 1.00 55.40 C ATOM 28 C ALA A 3 -0.520 10.138 3.023 1.00 55.22 C ATOM 29 O ALA A 3 0.145 9.891 2.015 1.00 40.14 O ATOM 30 CB ALA A 3 -0.082 8.512 4.828 1.00 44.34 C ATOM 0 H ALA A 3 -1.058 8.032 2.051 1.00 61.24 H new ATOM 0 HA ALA A 3 -1.967 9.395 4.403 1.00 55.40 H new ATOM 0 HB1 ALA A 3 0.217 9.318 5.498 1.00 44.34 H new ATOM 0 HB2 ALA A 3 -0.515 7.699 5.410 1.00 44.34 H new ATOM 0 HB3 ALA A 3 0.791 8.146 4.287 1.00 44.34 H new ATOM 36 N ILE A 4 -0.783 11.331 3.428 1.00 2.20 N ATOM 37 CA ILE A 4 -0.294 12.504 2.729 1.00 64.51 C ATOM 38 C ILE A 4 0.937 13.077 3.443 1.00 34.05 C ATOM 39 O ILE A 4 1.785 13.730 2.831 1.00 62.40 O ATOM 40 CB ILE A 4 -1.417 13.584 2.591 1.00 24.10 C ATOM 41 CG1 ILE A 4 -2.660 12.970 1.919 1.00 20.40 C ATOM 42 CG2 ILE A 4 -0.926 14.795 1.786 1.00 34.54 C ATOM 43 CD1 ILE A 4 -3.848 13.909 1.818 1.00 33.31 C ATOM 0 H ILE A 4 -1.344 11.539 4.254 1.00 2.20 H new ATOM 0 HA ILE A 4 0.002 12.205 1.723 1.00 64.51 H new ATOM 0 HB ILE A 4 -1.682 13.928 3.591 1.00 24.10 H new ATOM 0 HG12 ILE A 4 -2.389 12.638 0.917 1.00 20.40 H new ATOM 0 HG13 ILE A 4 -2.960 12.084 2.478 1.00 20.40 H new ATOM 0 HG21 ILE A 4 -1.728 15.529 1.707 1.00 34.54 H new ATOM 0 HG22 ILE A 4 -0.071 15.245 2.291 1.00 34.54 H new ATOM 0 HG23 ILE A 4 -0.630 14.472 0.788 1.00 34.54 H new ATOM 0 HD11 ILE A 4 -4.678 13.395 1.333 1.00 33.31 H new ATOM 0 HD12 ILE A 4 -4.150 14.222 2.817 1.00 33.31 H new ATOM 0 HD13 ILE A 4 -3.571 14.785 1.231 1.00 33.31 H new ATOM 55 N TYR A 5 1.066 12.780 4.714 1.00 63.15 N ATOM 56 CA TYR A 5 2.182 13.292 5.477 1.00 41.31 C ATOM 57 C TYR A 5 3.352 12.339 5.391 1.00 74.42 C ATOM 58 O TYR A 5 4.493 12.753 5.226 1.00 53.14 O ATOM 59 CB TYR A 5 1.781 13.503 6.934 1.00 14.21 C ATOM 60 CG TYR A 5 2.804 14.274 7.754 1.00 13.31 C ATOM 61 CD1 TYR A 5 3.018 15.626 7.527 1.00 52.20 C ATOM 62 CD2 TYR A 5 3.544 13.656 8.754 1.00 23.13 C ATOM 63 CE1 TYR A 5 3.935 16.340 8.263 1.00 74.21 C ATOM 64 CE2 TYR A 5 4.467 14.366 9.497 1.00 74.21 C ATOM 65 CZ TYR A 5 4.655 15.708 9.245 1.00 41.23 C ATOM 66 OH TYR A 5 5.571 16.419 9.979 1.00 40.41 O ATOM 0 H TYR A 5 0.419 12.192 5.239 1.00 63.15 H new ATOM 0 HA TYR A 5 2.478 14.253 5.057 1.00 41.31 H new ATOM 0 HB2 TYR A 5 0.831 14.036 6.965 1.00 14.21 H new ATOM 0 HB3 TYR A 5 1.617 12.531 7.399 1.00 14.21 H new ATOM 0 HD1 TYR A 5 2.453 16.128 6.756 1.00 52.20 H new ATOM 0 HD2 TYR A 5 3.396 12.605 8.953 1.00 23.13 H new ATOM 0 HE1 TYR A 5 4.087 17.391 8.069 1.00 74.21 H new ATOM 0 HE2 TYR A 5 5.038 13.873 10.270 1.00 74.21 H new ATOM 0 HH TYR A 5 5.996 15.827 10.634 1.00 40.41 H new ATOM 76 N ALA A 6 3.068 11.069 5.492 1.00 52.22 N ATOM 77 CA ALA A 6 4.109 10.055 5.434 1.00 43.23 C ATOM 78 C ALA A 6 3.587 8.732 4.898 1.00 43.30 C ATOM 79 O ALA A 6 3.101 7.883 5.661 1.00 15.41 O ATOM 80 CB ALA A 6 4.768 9.863 6.797 1.00 65.45 C ATOM 0 H ALA A 6 2.124 10.702 5.615 1.00 52.22 H new ATOM 0 HA ALA A 6 4.864 10.415 4.735 1.00 43.23 H new ATOM 0 HB1 ALA A 6 5.542 9.099 6.723 1.00 65.45 H new ATOM 0 HB2 ALA A 6 5.216 10.803 7.120 1.00 65.45 H new ATOM 0 HB3 ALA A 6 4.018 9.550 7.523 1.00 65.45 H new ATOM 86 N ALA A 7 3.641 8.581 3.600 1.00 11.02 N ATOM 87 CA ALA A 7 3.214 7.353 2.952 1.00 51.35 C ATOM 88 C ALA A 7 4.324 6.306 3.052 1.00 51.32 C ATOM 89 O ALA A 7 5.482 6.600 2.721 1.00 31.44 O ATOM 90 CB ALA A 7 2.848 7.615 1.496 1.00 11.23 C ATOM 0 H ALA A 7 3.980 9.298 2.959 1.00 11.02 H new ATOM 0 HA ALA A 7 2.326 6.974 3.458 1.00 51.35 H new ATOM 0 HB1 ALA A 7 2.531 6.683 1.027 1.00 11.23 H new ATOM 0 HB2 ALA A 7 2.035 8.340 1.450 1.00 11.23 H new ATOM 0 HB3 ALA A 7 3.716 8.009 0.968 1.00 11.23 H new ATOM 96 N PRO A 8 4.020 5.098 3.563 1.00 64.21 N ATOM 97 CA PRO A 8 5.013 4.023 3.706 1.00 71.32 C ATOM 98 C PRO A 8 5.530 3.497 2.360 1.00 11.45 C ATOM 99 O PRO A 8 4.749 3.009 1.526 1.00 61.53 O ATOM 100 CB PRO A 8 4.244 2.903 4.433 1.00 22.45 C ATOM 101 CG PRO A 8 3.027 3.555 4.990 1.00 74.10 C ATOM 102 CD PRO A 8 2.696 4.679 4.058 1.00 2.24 C ATOM 0 HA PRO A 8 5.896 4.380 4.236 1.00 71.32 H new ATOM 0 HB2 PRO A 8 3.979 2.099 3.746 1.00 22.45 H new ATOM 0 HB3 PRO A 8 4.849 2.460 5.224 1.00 22.45 H new ATOM 0 HG2 PRO A 8 2.201 2.847 5.056 1.00 74.10 H new ATOM 0 HG3 PRO A 8 3.210 3.926 5.998 1.00 74.10 H new ATOM 0 HD2 PRO A 8 2.046 4.352 3.246 1.00 2.24 H new ATOM 0 HD3 PRO A 8 2.181 5.491 4.571 1.00 2.24 H new ATOM 110 N LYS A 9 6.829 3.615 2.151 1.00 30.11 N ATOM 111 CA LYS A 9 7.471 3.085 0.966 1.00 74.25 C ATOM 112 C LYS A 9 7.775 1.619 1.185 1.00 75.34 C ATOM 113 O LYS A 9 8.306 1.244 2.237 1.00 40.31 O ATOM 114 CB LYS A 9 8.761 3.843 0.636 1.00 74.00 C ATOM 115 CG LYS A 9 8.553 5.289 0.226 1.00 4.32 C ATOM 116 CD LYS A 9 9.872 5.943 -0.153 1.00 54.43 C ATOM 117 CE LYS A 9 9.662 7.352 -0.680 1.00 71.52 C ATOM 118 NZ LYS A 9 10.934 7.982 -1.096 1.00 61.22 N1+ ATOM 0 H LYS A 9 7.466 4.080 2.798 1.00 30.11 H new ATOM 0 HA LYS A 9 6.793 3.207 0.121 1.00 74.25 H new ATOM 0 HB2 LYS A 9 9.416 3.816 1.507 1.00 74.00 H new ATOM 0 HB3 LYS A 9 9.279 3.321 -0.169 1.00 74.00 H new ATOM 0 HG2 LYS A 9 7.864 5.336 -0.617 1.00 4.32 H new ATOM 0 HG3 LYS A 9 8.092 5.840 1.045 1.00 4.32 H new ATOM 0 HD2 LYS A 9 10.528 5.973 0.717 1.00 54.43 H new ATOM 0 HD3 LYS A 9 10.374 5.341 -0.910 1.00 54.43 H new ATOM 0 HE2 LYS A 9 8.977 7.324 -1.527 1.00 71.52 H new ATOM 0 HE3 LYS A 9 9.191 7.961 0.091 1.00 71.52 H new ATOM 0 HZ1 LYS A 9 10.747 8.942 -1.449 1.00 61.22 H new ATOM 0 HZ2 LYS A 9 11.579 8.032 -0.282 1.00 61.22 H new ATOM 0 HZ3 LYS A 9 11.372 7.415 -1.850 1.00 61.22 H new ATOM 132 N CYS A 10 7.474 0.810 0.219 1.00 71.44 N ATOM 133 CA CYS A 10 7.619 -0.621 0.357 1.00 41.34 C ATOM 134 C CYS A 10 8.885 -1.127 -0.291 1.00 45.41 C ATOM 135 O CYS A 10 9.371 -0.553 -1.277 1.00 1.22 O ATOM 136 CB CYS A 10 6.421 -1.328 -0.277 1.00 13.31 C ATOM 137 SG CYS A 10 6.144 -0.919 -2.044 1.00 34.34 S ATOM 0 H CYS A 10 7.121 1.113 -0.689 1.00 71.44 H new ATOM 0 HA CYS A 10 7.670 -0.840 1.424 1.00 41.34 H new ATOM 0 HB2 CYS A 10 6.560 -2.405 -0.184 1.00 13.31 H new ATOM 0 HB3 CYS A 10 5.524 -1.072 0.287 1.00 13.31 H new ATOM 142 N ARG A 11 9.440 -2.163 0.282 1.00 71.54 N ATOM 143 CA ARG A 11 10.524 -2.888 -0.337 1.00 72.32 C ATOM 144 C ARG A 11 9.986 -4.231 -0.774 1.00 34.24 C ATOM 145 O ARG A 11 10.411 -4.808 -1.773 1.00 2.35 O ATOM 146 CB ARG A 11 11.706 -3.055 0.612 1.00 53.02 C ATOM 147 CG ARG A 11 12.459 -1.769 0.872 1.00 35.05 C ATOM 148 CD ARG A 11 13.633 -1.969 1.815 1.00 64.12 C ATOM 149 NE ARG A 11 13.226 -2.273 3.201 1.00 53.52 N ATOM 150 CZ ARG A 11 14.053 -2.243 4.263 1.00 12.33 C ATOM 151 NH1 ARG A 11 15.323 -1.876 4.111 1.00 13.32 N1+ ATOM 152 NH2 ARG A 11 13.605 -2.552 5.469 1.00 21.40 N ATOM 0 H ARG A 11 9.155 -2.529 1.190 1.00 71.54 H new ATOM 0 HA ARG A 11 10.898 -2.329 -1.195 1.00 72.32 H new ATOM 0 HB2 ARG A 11 11.346 -3.454 1.560 1.00 53.02 H new ATOM 0 HB3 ARG A 11 12.394 -3.792 0.197 1.00 53.02 H new ATOM 0 HG2 ARG A 11 12.820 -1.365 -0.074 1.00 35.05 H new ATOM 0 HG3 ARG A 11 11.778 -1.031 1.295 1.00 35.05 H new ATOM 0 HD2 ARG A 11 14.256 -2.781 1.441 1.00 64.12 H new ATOM 0 HD3 ARG A 11 14.248 -1.069 1.814 1.00 64.12 H new ATOM 0 HE ARG A 11 12.251 -2.523 3.365 1.00 53.52 H new ATOM 0 HH11 ARG A 11 15.672 -1.617 3.188 1.00 13.32 H new ATOM 0 HH12 ARG A 11 15.948 -1.854 4.917 1.00 13.32 H new ATOM 0 HH21 ARG A 11 12.628 -2.815 5.598 1.00 21.40 H new ATOM 0 HH22 ARG A 11 14.237 -2.527 6.269 1.00 21.40 H new ATOM 166 N ARG A 12 9.028 -4.702 -0.013 1.00 34.24 N ATOM 167 CA ARG A 12 8.323 -5.918 -0.268 1.00 44.41 C ATOM 168 C ARG A 12 6.920 -5.791 0.240 1.00 32.50 C ATOM 169 O ARG A 12 6.642 -5.028 1.164 1.00 0.32 O ATOM 170 CB ARG A 12 9.006 -7.095 0.400 1.00 50.50 C ATOM 171 CG ARG A 12 9.329 -6.845 1.851 1.00 11.03 C ATOM 172 CD ARG A 12 9.974 -8.021 2.504 1.00 14.31 C ATOM 173 NE ARG A 12 10.240 -7.750 3.915 1.00 14.31 N ATOM 174 CZ ARG A 12 9.983 -8.595 4.914 1.00 55.44 C ATOM 175 NH1 ARG A 12 9.227 -9.664 4.697 1.00 53.55 N1+ ATOM 176 NH2 ARG A 12 10.407 -8.326 6.143 1.00 34.40 N ATOM 0 H ARG A 12 8.712 -4.225 0.831 1.00 34.24 H new ATOM 0 HA ARG A 12 8.315 -6.097 -1.343 1.00 44.41 H new ATOM 0 HB2 ARG A 12 8.363 -7.972 0.323 1.00 50.50 H new ATOM 0 HB3 ARG A 12 9.926 -7.326 -0.136 1.00 50.50 H new ATOM 0 HG2 ARG A 12 9.990 -5.982 1.929 1.00 11.03 H new ATOM 0 HG3 ARG A 12 8.413 -6.594 2.386 1.00 11.03 H new ATOM 0 HD2 ARG A 12 9.327 -8.894 2.412 1.00 14.31 H new ATOM 0 HD3 ARG A 12 10.907 -8.260 1.993 1.00 14.31 H new ATOM 0 HE ARG A 12 10.653 -6.848 4.153 1.00 14.31 H new ATOM 0 HH11 ARG A 12 8.844 -9.838 3.768 1.00 53.55 H new ATOM 0 HH12 ARG A 12 9.029 -10.312 5.460 1.00 53.55 H new ATOM 0 HH21 ARG A 12 10.931 -7.470 6.326 1.00 34.40 H new ATOM 0 HH22 ARG A 12 10.208 -8.975 6.904 1.00 34.40 H new ATOM 190 N ASP A 13 6.063 -6.578 -0.316 1.00 14.44 N ATOM 191 CA ASP A 13 4.655 -6.581 -0.004 1.00 52.41 C ATOM 192 C ASP A 13 4.444 -6.884 1.454 1.00 33.33 C ATOM 193 O ASP A 13 3.626 -6.272 2.136 1.00 12.54 O ATOM 194 CB ASP A 13 3.990 -7.664 -0.808 1.00 13.20 C ATOM 195 CG ASP A 13 4.064 -7.469 -2.292 1.00 2.41 C ATOM 196 OD1 ASP A 13 3.197 -6.788 -2.862 1.00 44.31 O ATOM 197 OD2 ASP A 13 4.995 -8.010 -2.921 1.00 73.11 O1- ATOM 0 H ASP A 13 6.321 -7.264 -1.025 1.00 14.44 H new ATOM 0 HA ASP A 13 4.236 -5.602 -0.237 1.00 52.41 H new ATOM 0 HB2 ASP A 13 4.449 -8.620 -0.556 1.00 13.20 H new ATOM 0 HB3 ASP A 13 2.942 -7.726 -0.514 1.00 13.20 H new ATOM 202 N SER A 14 5.262 -7.764 1.934 1.00 60.41 N ATOM 203 CA SER A 14 5.186 -8.263 3.264 1.00 52.20 C ATOM 204 C SER A 14 5.610 -7.259 4.328 1.00 40.21 C ATOM 205 O SER A 14 5.377 -7.474 5.530 1.00 60.43 O ATOM 206 CB SER A 14 5.969 -9.532 3.334 1.00 14.30 C ATOM 207 OG SER A 14 7.210 -9.400 2.655 1.00 55.42 O ATOM 0 H SER A 14 6.026 -8.167 1.391 1.00 60.41 H new ATOM 0 HA SER A 14 4.139 -8.458 3.496 1.00 52.20 H new ATOM 0 HB2 SER A 14 6.147 -9.797 4.376 1.00 14.30 H new ATOM 0 HB3 SER A 14 5.393 -10.345 2.892 1.00 14.30 H new ATOM 0 HG SER A 14 7.543 -10.288 2.406 1.00 55.42 H new ATOM 213 N ASP A 15 6.217 -6.171 3.912 1.00 22.21 N ATOM 214 CA ASP A 15 6.576 -5.131 4.884 1.00 71.41 C ATOM 215 C ASP A 15 5.509 -4.052 4.942 1.00 53.31 C ATOM 216 O ASP A 15 5.605 -3.096 5.722 1.00 30.32 O ATOM 217 CB ASP A 15 7.996 -4.528 4.703 1.00 33.22 C ATOM 218 CG ASP A 15 8.182 -3.496 3.584 1.00 54.32 C ATOM 219 OD1 ASP A 15 7.848 -2.313 3.778 1.00 42.34 O1- ATOM 220 OD2 ASP A 15 8.778 -3.829 2.545 1.00 32.14 O ATOM 0 H ASP A 15 6.471 -5.974 2.944 1.00 22.21 H new ATOM 0 HA ASP A 15 6.619 -5.639 5.847 1.00 71.41 H new ATOM 0 HB2 ASP A 15 8.288 -4.062 5.644 1.00 33.22 H new ATOM 0 HB3 ASP A 15 8.691 -5.348 4.525 1.00 33.22 H new ATOM 225 N CYS A 16 4.475 -4.221 4.146 1.00 62.33 N ATOM 226 CA CYS A 16 3.367 -3.317 4.149 1.00 34.22 C ATOM 227 C CYS A 16 2.310 -3.800 5.136 1.00 42.30 C ATOM 228 O CYS A 16 2.025 -5.002 5.207 1.00 44.34 O ATOM 229 CB CYS A 16 2.782 -3.203 2.758 1.00 65.42 C ATOM 230 SG CYS A 16 3.912 -2.462 1.542 1.00 75.32 S ATOM 0 H CYS A 16 4.388 -4.991 3.483 1.00 62.33 H new ATOM 0 HA CYS A 16 3.711 -2.330 4.458 1.00 34.22 H new ATOM 0 HB2 CYS A 16 2.494 -4.196 2.413 1.00 65.42 H new ATOM 0 HB3 CYS A 16 1.872 -2.605 2.805 1.00 65.42 H new ATOM 235 N PRO A 17 1.743 -2.893 5.938 1.00 53.00 N ATOM 236 CA PRO A 17 0.740 -3.247 6.941 1.00 63.54 C ATOM 237 C PRO A 17 -0.670 -3.403 6.350 1.00 45.22 C ATOM 238 O PRO A 17 -0.887 -3.213 5.137 1.00 10.43 O ATOM 239 CB PRO A 17 0.784 -2.051 7.885 1.00 51.42 C ATOM 240 CG PRO A 17 1.100 -0.902 6.995 1.00 21.32 C ATOM 241 CD PRO A 17 2.036 -1.440 5.946 1.00 51.42 C ATOM 0 HA PRO A 17 0.950 -4.208 7.410 1.00 63.54 H new ATOM 0 HB2 PRO A 17 -0.169 -1.910 8.396 1.00 51.42 H new ATOM 0 HB3 PRO A 17 1.543 -2.179 8.656 1.00 51.42 H new ATOM 0 HG2 PRO A 17 0.195 -0.499 6.541 1.00 21.32 H new ATOM 0 HG3 PRO A 17 1.565 -0.090 7.555 1.00 21.32 H new ATOM 0 HD2 PRO A 17 1.851 -0.987 4.972 1.00 51.42 H new ATOM 0 HD3 PRO A 17 3.078 -1.241 6.197 1.00 51.42 H new ATOM 249 N GLY A 18 -1.614 -3.735 7.216 1.00 64.32 N ATOM 250 CA GLY A 18 -2.990 -3.893 6.833 1.00 72.35 C ATOM 251 C GLY A 18 -3.166 -4.959 5.787 1.00 42.25 C ATOM 252 O GLY A 18 -2.754 -6.113 5.981 1.00 42.41 O ATOM 0 H GLY A 18 -1.437 -3.901 8.207 1.00 64.32 H new ATOM 0 HA2 GLY A 18 -3.584 -4.146 7.711 1.00 72.35 H new ATOM 0 HA3 GLY A 18 -3.371 -2.945 6.452 1.00 72.35 H new ATOM 256 N ALA A 19 -3.739 -4.575 4.680 1.00 44.32 N ATOM 257 CA ALA A 19 -3.952 -5.466 3.566 1.00 31.22 C ATOM 258 C ALA A 19 -3.189 -4.938 2.369 1.00 41.12 C ATOM 259 O ALA A 19 -3.448 -5.318 1.216 1.00 13.44 O ATOM 260 CB ALA A 19 -5.443 -5.560 3.257 1.00 25.02 C ATOM 0 H ALA A 19 -4.076 -3.625 4.521 1.00 44.32 H new ATOM 0 HA ALA A 19 -3.592 -6.466 3.810 1.00 31.22 H new ATOM 0 HB1 ALA A 19 -5.598 -6.234 2.415 1.00 25.02 H new ATOM 0 HB2 ALA A 19 -5.972 -5.942 4.130 1.00 25.02 H new ATOM 0 HB3 ALA A 19 -5.825 -4.571 3.005 1.00 25.02 H new ATOM 266 N CYS A 20 -2.225 -4.092 2.649 1.00 4.24 N ATOM 267 CA CYS A 20 -1.457 -3.445 1.634 1.00 74.51 C ATOM 268 C CYS A 20 -0.358 -4.320 1.098 1.00 70.32 C ATOM 269 O CYS A 20 0.245 -5.117 1.816 1.00 23.03 O ATOM 270 CB CYS A 20 -0.862 -2.165 2.162 1.00 0.13 C ATOM 271 SG CYS A 20 -2.074 -0.948 2.732 1.00 12.34 S ATOM 0 H CYS A 20 -1.956 -3.837 3.599 1.00 4.24 H new ATOM 0 HA CYS A 20 -2.141 -3.229 0.814 1.00 74.51 H new ATOM 0 HB2 CYS A 20 -0.192 -2.405 2.988 1.00 0.13 H new ATOM 0 HB3 CYS A 20 -0.254 -1.713 1.379 1.00 0.13 H new ATOM 276 N ILE A 21 -0.110 -4.153 -0.155 1.00 2.22 N ATOM 277 CA ILE A 21 0.931 -4.824 -0.861 1.00 4.05 C ATOM 278 C ILE A 21 1.861 -3.756 -1.403 1.00 62.30 C ATOM 279 O ILE A 21 1.598 -2.551 -1.210 1.00 70.24 O ATOM 280 CB ILE A 21 0.368 -5.692 -2.021 1.00 31.45 C ATOM 281 CG1 ILE A 21 -0.468 -4.837 -2.996 1.00 22.24 C ATOM 282 CG2 ILE A 21 -0.452 -6.855 -1.463 1.00 61.42 C ATOM 283 CD1 ILE A 21 -1.013 -5.601 -4.182 1.00 70.51 C ATOM 0 H ILE A 21 -0.650 -3.518 -0.743 1.00 2.22 H new ATOM 0 HA ILE A 21 1.459 -5.503 -0.191 1.00 4.05 H new ATOM 0 HB ILE A 21 1.207 -6.104 -2.582 1.00 31.45 H new ATOM 0 HG12 ILE A 21 -1.301 -4.394 -2.450 1.00 22.24 H new ATOM 0 HG13 ILE A 21 0.148 -4.015 -3.360 1.00 22.24 H new ATOM 0 HG21 ILE A 21 -0.840 -7.455 -2.286 1.00 61.42 H new ATOM 0 HG22 ILE A 21 0.181 -7.476 -0.829 1.00 61.42 H new ATOM 0 HG23 ILE A 21 -1.283 -6.465 -0.875 1.00 61.42 H new ATOM 0 HD11 ILE A 21 -1.588 -4.926 -4.816 1.00 70.51 H new ATOM 0 HD12 ILE A 21 -0.187 -6.022 -4.755 1.00 70.51 H new ATOM 0 HD13 ILE A 21 -1.658 -6.406 -3.831 1.00 70.51 H new ATOM 295 N CYS A 22 2.899 -4.150 -2.072 1.00 31.12 N ATOM 296 CA CYS A 22 3.850 -3.201 -2.583 1.00 12.04 C ATOM 297 C CYS A 22 3.425 -2.802 -3.979 1.00 71.22 C ATOM 298 O CYS A 22 3.322 -3.649 -4.876 1.00 15.34 O ATOM 299 CB CYS A 22 5.259 -3.796 -2.580 1.00 73.03 C ATOM 300 SG CYS A 22 6.582 -2.631 -3.052 1.00 71.23 S ATOM 0 H CYS A 22 3.114 -5.125 -2.280 1.00 31.12 H new ATOM 0 HA CYS A 22 3.874 -2.317 -1.946 1.00 12.04 H new ATOM 0 HB2 CYS A 22 5.473 -4.183 -1.584 1.00 73.03 H new ATOM 0 HB3 CYS A 22 5.281 -4.645 -3.263 1.00 73.03 H new ATOM 305 N ARG A 23 3.134 -1.538 -4.155 1.00 30.03 N ATOM 306 CA ARG A 23 2.653 -1.041 -5.406 1.00 2.31 C ATOM 307 C ARG A 23 3.834 -0.638 -6.270 1.00 22.30 C ATOM 308 O ARG A 23 4.931 -0.363 -5.757 1.00 2.44 O ATOM 309 CB ARG A 23 1.760 0.160 -5.145 1.00 51.44 C ATOM 310 CG ARG A 23 0.719 -0.089 -4.065 1.00 53.53 C ATOM 311 CD ARG A 23 -0.335 -1.105 -4.477 1.00 41.43 C ATOM 312 NE ARG A 23 -1.316 -0.540 -5.406 1.00 5.14 N ATOM 313 CZ ARG A 23 -2.139 -1.256 -6.181 1.00 14.43 C ATOM 314 NH1 ARG A 23 -1.938 -2.558 -6.348 1.00 20.31 N1+ ATOM 315 NH2 ARG A 23 -3.125 -0.650 -6.844 1.00 74.51 N ATOM 0 H ARG A 23 3.226 -0.828 -3.429 1.00 30.03 H new ATOM 0 HA ARG A 23 2.081 -1.810 -5.925 1.00 2.31 H new ATOM 0 HB2 ARG A 23 2.379 1.008 -4.854 1.00 51.44 H new ATOM 0 HB3 ARG A 23 1.255 0.436 -6.070 1.00 51.44 H new ATOM 0 HG2 ARG A 23 1.218 -0.438 -3.161 1.00 53.53 H new ATOM 0 HG3 ARG A 23 0.230 0.853 -3.816 1.00 53.53 H new ATOM 0 HD2 ARG A 23 0.152 -1.962 -4.942 1.00 41.43 H new ATOM 0 HD3 ARG A 23 -0.849 -1.473 -3.589 1.00 41.43 H new ATOM 0 HE ARG A 23 -1.377 0.476 -5.467 1.00 5.14 H new ATOM 0 HH11 ARG A 23 -1.154 -3.017 -5.885 1.00 20.31 H new ATOM 0 HH12 ARG A 23 -2.568 -3.100 -6.940 1.00 20.31 H new ATOM 0 HH21 ARG A 23 -3.251 0.359 -6.760 1.00 74.51 H new ATOM 0 HH22 ARG A 23 -3.753 -1.195 -7.435 1.00 74.51 H new ATOM 329 N GLY A 24 3.600 -0.552 -7.556 1.00 75.24 N ATOM 330 CA GLY A 24 4.643 -0.235 -8.530 1.00 43.20 C ATOM 331 C GLY A 24 5.106 1.208 -8.469 1.00 22.31 C ATOM 332 O GLY A 24 5.984 1.622 -9.219 1.00 61.12 O ATOM 0 H GLY A 24 2.679 -0.699 -7.970 1.00 75.24 H new ATOM 0 HA2 GLY A 24 5.498 -0.890 -8.362 1.00 43.20 H new ATOM 0 HA3 GLY A 24 4.270 -0.447 -9.532 1.00 43.20 H new ATOM 336 N ASN A 25 4.509 1.966 -7.590 1.00 33.25 N ATOM 337 CA ASN A 25 4.896 3.340 -7.367 1.00 42.31 C ATOM 338 C ASN A 25 5.977 3.402 -6.289 1.00 73.44 C ATOM 339 O ASN A 25 6.716 4.380 -6.188 1.00 61.14 O ATOM 340 CB ASN A 25 3.673 4.234 -7.015 1.00 71.34 C ATOM 341 CG ASN A 25 2.807 3.697 -5.876 1.00 35.10 C ATOM 342 OD1 ASN A 25 3.276 2.993 -4.996 1.00 3.01 O ATOM 343 ND2 ASN A 25 1.536 4.010 -5.904 1.00 32.22 N ATOM 0 H ASN A 25 3.736 1.650 -7.004 1.00 33.25 H new ATOM 0 HA ASN A 25 5.309 3.740 -8.293 1.00 42.31 H new ATOM 0 HB2 ASN A 25 4.030 5.228 -6.746 1.00 71.34 H new ATOM 0 HB3 ASN A 25 3.053 4.348 -7.904 1.00 71.34 H new ATOM 0 HD21 ASN A 25 0.909 3.663 -5.178 1.00 32.22 H new ATOM 0 HD22 ASN A 25 1.173 4.600 -6.652 1.00 32.22 H new ATOM 350 N GLY A 26 6.073 2.338 -5.496 1.00 74.03 N ATOM 351 CA GLY A 26 7.110 2.242 -4.493 1.00 1.34 C ATOM 352 C GLY A 26 6.554 2.407 -3.111 1.00 22.32 C ATOM 353 O GLY A 26 7.285 2.386 -2.117 1.00 62.12 O ATOM 0 H GLY A 26 5.443 1.536 -5.534 1.00 74.03 H new ATOM 0 HA2 GLY A 26 7.607 1.275 -4.573 1.00 1.34 H new ATOM 0 HA3 GLY A 26 7.866 3.005 -4.676 1.00 1.34 H new ATOM 357 N TYR A 27 5.274 2.552 -3.049 1.00 3.22 N ATOM 358 CA TYR A 27 4.568 2.766 -1.833 1.00 31.41 C ATOM 359 C TYR A 27 3.666 1.594 -1.548 1.00 71.25 C ATOM 360 O TYR A 27 3.384 0.781 -2.439 1.00 54.14 O ATOM 361 CB TYR A 27 3.741 4.030 -1.971 1.00 24.21 C ATOM 362 CG TYR A 27 4.561 5.298 -2.075 1.00 34.43 C ATOM 363 CD1 TYR A 27 4.990 5.775 -3.305 1.00 72.32 C ATOM 364 CD2 TYR A 27 4.905 6.012 -0.943 1.00 64.03 C ATOM 365 CE1 TYR A 27 5.736 6.925 -3.402 1.00 51.21 C ATOM 366 CE2 TYR A 27 5.650 7.166 -1.029 1.00 40.40 C ATOM 367 CZ TYR A 27 6.064 7.618 -2.261 1.00 72.51 C ATOM 368 OH TYR A 27 6.801 8.767 -2.352 1.00 52.34 O ATOM 0 H TYR A 27 4.671 2.524 -3.871 1.00 3.22 H new ATOM 0 HA TYR A 27 5.274 2.870 -1.009 1.00 31.41 H new ATOM 0 HB2 TYR A 27 3.111 3.944 -2.856 1.00 24.21 H new ATOM 0 HB3 TYR A 27 3.075 4.111 -1.112 1.00 24.21 H new ATOM 0 HD1 TYR A 27 4.733 5.233 -4.203 1.00 72.32 H new ATOM 0 HD2 TYR A 27 4.584 5.658 0.026 1.00 64.03 H new ATOM 0 HE1 TYR A 27 6.062 7.282 -4.368 1.00 51.21 H new ATOM 0 HE2 TYR A 27 5.908 7.714 -0.135 1.00 40.40 H new ATOM 0 HH TYR A 27 6.945 9.135 -1.455 1.00 52.34 H new ATOM 378 N CYS A 28 3.252 1.476 -0.327 1.00 42.32 N ATOM 379 CA CYS A 28 2.317 0.456 0.051 1.00 61.32 C ATOM 380 C CYS A 28 0.919 0.889 -0.319 1.00 14.33 C ATOM 381 O CYS A 28 0.585 2.072 -0.228 1.00 55.13 O ATOM 382 CB CYS A 28 2.399 0.170 1.545 1.00 33.02 C ATOM 383 SG CYS A 28 3.999 -0.501 2.085 1.00 32.23 S ATOM 0 H CYS A 28 3.550 2.081 0.438 1.00 42.32 H new ATOM 0 HA CYS A 28 2.566 -0.461 -0.483 1.00 61.32 H new ATOM 0 HB2 CYS A 28 2.200 1.092 2.092 1.00 33.02 H new ATOM 0 HB3 CYS A 28 1.612 -0.535 1.813 1.00 33.02 H new ATOM 388 N GLY A 29 0.130 -0.034 -0.765 1.00 2.40 N ATOM 389 CA GLY A 29 -1.224 0.263 -1.092 1.00 53.22 C ATOM 390 C GLY A 29 -2.042 -0.969 -1.019 1.00 30.02 C ATOM 391 O GLY A 29 -1.518 -2.065 -1.261 1.00 72.05 O ATOM 0 H GLY A 29 0.403 -1.006 -0.911 1.00 2.40 H new ATOM 0 HA2 GLY A 29 -1.617 1.012 -0.405 1.00 53.22 H new ATOM 0 HA3 GLY A 29 -1.280 0.689 -2.094 1.00 53.22 H new ATOM 395 N GLU A 30 -3.279 -0.824 -0.631 1.00 61.23 N ATOM 396 CA GLU A 30 -4.203 -1.916 -0.532 1.00 33.21 C ATOM 397 C GLU A 30 -4.384 -2.584 -1.878 1.00 72.24 C ATOM 398 O GLU A 30 -4.307 -1.940 -2.944 1.00 5.55 O ATOM 399 CB GLU A 30 -5.535 -1.422 0.006 1.00 1.20 C ATOM 400 CG GLU A 30 -6.618 -2.473 0.200 1.00 44.32 C ATOM 401 CD GLU A 30 -7.917 -1.848 0.616 1.00 1.14 C ATOM 402 OE1 GLU A 30 -8.610 -1.279 -0.249 1.00 23.54 O ATOM 403 OE2 GLU A 30 -8.254 -1.880 1.807 1.00 63.15 O1- ATOM 0 H GLU A 30 -3.680 0.077 -0.370 1.00 61.23 H new ATOM 0 HA GLU A 30 -3.800 -2.655 0.160 1.00 33.21 H new ATOM 0 HB2 GLU A 30 -5.357 -0.934 0.964 1.00 1.20 H new ATOM 0 HB3 GLU A 30 -5.916 -0.660 -0.673 1.00 1.20 H new ATOM 0 HG2 GLU A 30 -6.760 -3.028 -0.728 1.00 44.32 H new ATOM 0 HG3 GLU A 30 -6.299 -3.191 0.955 1.00 44.32 H new ATOM 410 N ALA A 31 -4.629 -3.852 -1.818 1.00 44.30 N ATOM 411 CA ALA A 31 -4.810 -4.672 -2.953 1.00 2.41 C ATOM 412 C ALA A 31 -6.240 -4.497 -3.426 1.00 51.31 C ATOM 413 O ALA A 31 -6.861 -3.454 -3.198 1.00 54.24 O ATOM 414 CB ALA A 31 -4.509 -6.117 -2.565 1.00 63.54 C ATOM 0 H ALA A 31 -4.710 -4.358 -0.936 1.00 44.30 H new ATOM 0 HA ALA A 31 -4.137 -4.399 -3.766 1.00 2.41 H new ATOM 0 HB1 ALA A 31 -4.645 -6.763 -3.433 1.00 63.54 H new ATOM 0 HB2 ALA A 31 -3.480 -6.193 -2.214 1.00 63.54 H new ATOM 0 HB3 ALA A 31 -5.187 -6.429 -1.771 1.00 63.54 H new ATOM 420 N ILE A 32 -6.774 -5.477 -4.034 1.00 20.41 N ATOM 421 CA ILE A 32 -8.102 -5.346 -4.545 1.00 13.54 C ATOM 422 C ILE A 32 -9.106 -5.910 -3.559 1.00 32.44 C ATOM 423 O ILE A 32 -8.896 -6.964 -2.950 1.00 15.35 O ATOM 424 CB ILE A 32 -8.289 -5.969 -5.950 1.00 42.53 C ATOM 425 CG1 ILE A 32 -7.284 -5.387 -6.959 1.00 72.25 C ATOM 426 CG2 ILE A 32 -9.718 -5.785 -6.458 1.00 42.04 C ATOM 427 CD1 ILE A 32 -7.400 -3.884 -7.181 1.00 72.02 C ATOM 0 H ILE A 32 -6.328 -6.380 -4.197 1.00 20.41 H new ATOM 0 HA ILE A 32 -8.282 -4.278 -4.669 1.00 13.54 H new ATOM 0 HB ILE A 32 -8.098 -7.038 -5.854 1.00 42.53 H new ATOM 0 HG12 ILE A 32 -6.274 -5.613 -6.616 1.00 72.25 H new ATOM 0 HG13 ILE A 32 -7.416 -5.893 -7.915 1.00 72.25 H new ATOM 0 HG21 ILE A 32 -9.813 -6.234 -7.447 1.00 42.04 H new ATOM 0 HG22 ILE A 32 -10.413 -6.268 -5.771 1.00 42.04 H new ATOM 0 HG23 ILE A 32 -9.948 -4.721 -6.519 1.00 42.04 H new ATOM 0 HD11 ILE A 32 -6.652 -3.565 -7.907 1.00 72.02 H new ATOM 0 HD12 ILE A 32 -8.395 -3.648 -7.557 1.00 72.02 H new ATOM 0 HD13 ILE A 32 -7.235 -3.363 -6.238 1.00 72.02 H new ATOM 439 N TYR A 33 -10.149 -5.181 -3.410 1.00 63.23 N ATOM 440 CA TYR A 33 -11.249 -5.457 -2.537 1.00 44.12 C ATOM 441 C TYR A 33 -12.270 -4.408 -2.943 1.00 5.30 C ATOM 442 O TYR A 33 -11.871 -3.382 -3.516 1.00 42.54 O ATOM 443 CB TYR A 33 -10.796 -5.269 -1.065 1.00 43.25 C ATOM 444 CG TYR A 33 -11.666 -5.936 -0.006 1.00 73.22 C ATOM 445 CD1 TYR A 33 -11.607 -7.307 0.200 1.00 42.15 C ATOM 446 CD2 TYR A 33 -12.514 -5.200 0.800 1.00 64.42 C ATOM 447 CE1 TYR A 33 -12.371 -7.916 1.174 1.00 0.31 C ATOM 448 CE2 TYR A 33 -13.274 -5.798 1.783 1.00 10.43 C ATOM 449 CZ TYR A 33 -13.202 -7.154 1.963 1.00 1.11 C ATOM 450 OH TYR A 33 -13.947 -7.754 2.949 1.00 64.21 O ATOM 0 H TYR A 33 -10.274 -4.311 -3.928 1.00 63.23 H new ATOM 0 HA TYR A 33 -11.641 -6.471 -2.609 1.00 44.12 H new ATOM 0 HB2 TYR A 33 -9.781 -5.653 -0.967 1.00 43.25 H new ATOM 0 HB3 TYR A 33 -10.755 -4.201 -0.852 1.00 43.25 H new ATOM 0 HD1 TYR A 33 -10.951 -7.908 -0.413 1.00 42.15 H new ATOM 0 HD2 TYR A 33 -12.583 -4.132 0.657 1.00 64.42 H new ATOM 0 HE1 TYR A 33 -12.317 -8.985 1.317 1.00 0.31 H new ATOM 0 HE2 TYR A 33 -13.922 -5.201 2.407 1.00 10.43 H new ATOM 0 HH TYR A 33 -14.479 -7.076 3.415 1.00 64.21 H new ATOM 460 N ALA A 34 -13.534 -4.644 -2.740 1.00 53.23 N ATOM 461 CA ALA A 34 -14.532 -3.670 -3.154 1.00 12.42 C ATOM 462 C ALA A 34 -14.559 -2.500 -2.189 1.00 21.02 C ATOM 463 O ALA A 34 -14.336 -1.343 -2.572 1.00 63.01 O ATOM 464 CB ALA A 34 -15.907 -4.310 -3.299 1.00 12.55 C ATOM 0 H ALA A 34 -13.905 -5.485 -2.298 1.00 53.23 H new ATOM 0 HA ALA A 34 -14.253 -3.291 -4.137 1.00 12.42 H new ATOM 0 HB1 ALA A 34 -16.629 -3.555 -3.609 1.00 12.55 H new ATOM 0 HB2 ALA A 34 -15.863 -5.100 -4.049 1.00 12.55 H new ATOM 0 HB3 ALA A 34 -16.214 -4.734 -2.343 1.00 12.55 H new ATOM 470 N ALA A 35 -14.809 -2.805 -0.945 1.00 62.41 N ATOM 471 CA ALA A 35 -14.821 -1.814 0.102 1.00 44.43 C ATOM 472 C ALA A 35 -13.385 -1.525 0.532 1.00 30.44 C ATOM 473 O ALA A 35 -12.514 -2.352 0.313 1.00 21.11 O ATOM 474 CB ALA A 35 -15.618 -2.341 1.282 1.00 3.53 C ATOM 0 H ALA A 35 -15.011 -3.752 -0.625 1.00 62.41 H new ATOM 0 HA ALA A 35 -15.282 -0.895 -0.260 1.00 44.43 H new ATOM 0 HB1 ALA A 35 -15.629 -1.594 2.076 1.00 3.53 H new ATOM 0 HB2 ALA A 35 -16.640 -2.551 0.966 1.00 3.53 H new ATOM 0 HB3 ALA A 35 -15.158 -3.257 1.652 1.00 3.53 H new ATOM 480 N PRO A 36 -13.088 -0.349 1.088 1.00 65.43 N ATOM 481 CA PRO A 36 -11.768 -0.096 1.659 1.00 15.11 C ATOM 482 C PRO A 36 -11.637 -0.915 2.940 1.00 71.14 C ATOM 483 O PRO A 36 -12.489 -0.811 3.836 1.00 13.02 O ATOM 484 CB PRO A 36 -11.789 1.406 1.985 1.00 11.40 C ATOM 485 CG PRO A 36 -12.986 1.953 1.278 1.00 14.25 C ATOM 486 CD PRO A 36 -13.967 0.824 1.186 1.00 24.21 C ATOM 0 HA PRO A 36 -10.940 -0.362 1.002 1.00 15.11 H new ATOM 0 HB2 PRO A 36 -11.858 1.573 3.060 1.00 11.40 H new ATOM 0 HB3 PRO A 36 -10.876 1.894 1.645 1.00 11.40 H new ATOM 0 HG2 PRO A 36 -13.411 2.795 1.825 1.00 14.25 H new ATOM 0 HG3 PRO A 36 -12.719 2.319 0.287 1.00 14.25 H new ATOM 0 HD2 PRO A 36 -14.614 0.775 2.062 1.00 24.21 H new ATOM 0 HD3 PRO A 36 -14.616 0.919 0.316 1.00 24.21 H new ATOM 494 N PHE A 37 -10.618 -1.715 3.044 1.00 2.22 N ATOM 495 CA PHE A 37 -10.499 -2.615 4.160 1.00 22.44 C ATOM 496 C PHE A 37 -9.384 -2.176 5.073 1.00 52.50 C ATOM 497 O PHE A 37 -9.552 -2.109 6.301 1.00 35.25 O ATOM 498 CB PHE A 37 -10.285 -4.061 3.673 1.00 35.12 C ATOM 499 CG PHE A 37 -10.202 -5.081 4.781 1.00 63.41 C ATOM 500 CD1 PHE A 37 -11.346 -5.501 5.441 1.00 22.11 C ATOM 501 CD2 PHE A 37 -8.980 -5.608 5.167 1.00 0.21 C ATOM 502 CE1 PHE A 37 -11.271 -6.427 6.462 1.00 33.22 C ATOM 503 CE2 PHE A 37 -8.899 -6.533 6.187 1.00 53.42 C ATOM 504 CZ PHE A 37 -10.046 -6.944 6.835 1.00 4.35 C ATOM 0 H PHE A 37 -9.854 -1.765 2.370 1.00 2.22 H new ATOM 0 HA PHE A 37 -11.429 -2.590 4.728 1.00 22.44 H new ATOM 0 HB2 PHE A 37 -11.103 -4.332 3.005 1.00 35.12 H new ATOM 0 HB3 PHE A 37 -9.367 -4.103 3.086 1.00 35.12 H new ATOM 0 HD1 PHE A 37 -12.306 -5.100 5.153 1.00 22.11 H new ATOM 0 HD2 PHE A 37 -8.079 -5.290 4.663 1.00 0.21 H new ATOM 0 HE1 PHE A 37 -12.170 -6.747 6.969 1.00 33.22 H new ATOM 0 HE2 PHE A 37 -7.940 -6.935 6.478 1.00 53.42 H new ATOM 0 HZ PHE A 37 -9.986 -7.669 7.633 1.00 4.35 H new ATOM 514 N ALA A 38 -8.271 -1.859 4.488 1.00 52.33 N ATOM 515 CA ALA A 38 -7.129 -1.406 5.213 1.00 52.32 C ATOM 516 C ALA A 38 -6.262 -0.576 4.313 1.00 35.01 C ATOM 517 O ALA A 38 -5.295 -1.067 3.737 1.00 63.41 O ATOM 518 CB ALA A 38 -6.345 -2.570 5.802 1.00 31.12 C ATOM 0 H ALA A 38 -8.130 -1.909 3.479 1.00 52.33 H new ATOM 0 HA ALA A 38 -7.468 -0.793 6.048 1.00 52.32 H new ATOM 0 HB1 ALA A 38 -5.482 -2.188 6.347 1.00 31.12 H new ATOM 0 HB2 ALA A 38 -6.985 -3.132 6.482 1.00 31.12 H new ATOM 0 HB3 ALA A 38 -6.006 -3.224 4.999 1.00 31.12 H new ATOM 524 N ARG A 39 -6.668 0.650 4.120 1.00 54.53 N ATOM 525 CA ARG A 39 -5.923 1.572 3.305 1.00 24.11 C ATOM 526 C ARG A 39 -4.753 2.097 4.108 1.00 33.20 C ATOM 527 O ARG A 39 -4.891 2.400 5.297 1.00 14.30 O ATOM 528 CB ARG A 39 -6.801 2.745 2.875 1.00 3.34 C ATOM 529 CG ARG A 39 -8.125 2.347 2.237 1.00 71.11 C ATOM 530 CD ARG A 39 -7.937 1.557 0.954 1.00 3.12 C ATOM 531 NE ARG A 39 -7.301 2.338 -0.114 1.00 74.41 N ATOM 532 CZ ARG A 39 -7.143 1.916 -1.375 1.00 10.22 C ATOM 533 NH1 ARG A 39 -7.527 0.691 -1.742 1.00 13.14 N1+ ATOM 534 NH2 ARG A 39 -6.605 2.740 -2.260 1.00 24.33 N ATOM 0 H ARG A 39 -7.522 1.037 4.522 1.00 54.53 H new ATOM 0 HA ARG A 39 -5.573 1.053 2.412 1.00 24.11 H new ATOM 0 HB2 ARG A 39 -7.005 3.367 3.746 1.00 3.34 H new ATOM 0 HB3 ARG A 39 -6.243 3.359 2.169 1.00 3.34 H new ATOM 0 HG2 ARG A 39 -8.702 1.752 2.945 1.00 71.11 H new ATOM 0 HG3 ARG A 39 -8.707 3.244 2.026 1.00 71.11 H new ATOM 0 HD2 ARG A 39 -7.330 0.676 1.162 1.00 3.12 H new ATOM 0 HD3 ARG A 39 -8.907 1.201 0.608 1.00 3.12 H new ATOM 0 HE ARG A 39 -6.955 3.268 0.121 1.00 74.41 H new ATOM 0 HH11 ARG A 39 -7.947 0.062 -1.058 1.00 13.14 H new ATOM 0 HH12 ARG A 39 -7.400 0.384 -2.706 1.00 13.14 H new ATOM 0 HH21 ARG A 39 -6.319 3.677 -1.976 1.00 24.33 H new ATOM 0 HH22 ARG A 39 -6.476 2.438 -3.226 1.00 24.33 H new