USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 159 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 SER H1 : A 1 SER N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 160:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 115:sc= 0.245 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.68 K(o=-1.7,f=-3.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.853 0.914 1.913 1.00 0.00 N ATOM 2 CA SER A 1 3.332 -0.405 1.512 1.00 0.00 C ATOM 3 C SER A 1 2.862 -1.477 2.487 1.00 0.00 C ATOM 4 O SER A 1 2.268 -1.178 3.524 1.00 0.00 O ATOM 5 CB SER A 1 4.858 -0.412 1.464 1.00 0.00 C ATOM 6 OG SER A 1 5.367 -0.122 2.759 1.00 0.00 O ATOM 0 H3 SER A 1 3.187 1.626 1.233 1.00 0.00 H new ATOM 0 HA SER A 1 2.926 -0.624 0.524 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.219 -1.384 1.127 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.215 0.327 0.746 1.00 0.00 H new ATOM 0 HG SER A 1 6.295 -0.431 2.823 1.00 0.00 H new ATOM 12 N LEU A 2 3.160 -2.728 2.152 1.00 0.00 N ATOM 13 CA LEU A 2 2.800 -3.862 2.999 1.00 0.00 C ATOM 14 C LEU A 2 1.447 -3.664 3.666 1.00 0.00 C ATOM 15 O LEU A 2 1.363 -3.341 4.851 1.00 0.00 O ATOM 16 CB LEU A 2 3.885 -4.047 4.061 1.00 0.00 C ATOM 17 CG LEU A 2 5.206 -4.445 3.370 1.00 0.00 C ATOM 18 CD1 LEU A 2 6.397 -3.977 4.212 1.00 0.00 C ATOM 19 CD2 LEU A 2 5.278 -5.969 3.208 1.00 0.00 C ATOM 0 H LEU A 2 3.652 -2.984 1.296 1.00 0.00 H new ATOM 0 HA LEU A 2 2.725 -4.751 2.373 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.019 -3.125 4.626 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.587 -4.816 4.773 1.00 0.00 H new ATOM 0 HG LEU A 2 5.241 -3.972 2.389 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.326 -4.261 3.718 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.361 -2.893 4.322 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.352 -4.443 5.196 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.214 -6.239 2.719 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.231 -6.442 4.189 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.440 -6.310 2.600 1.00 0.00 H new ATOM 31 N GLY A 3 0.394 -3.869 2.891 1.00 0.00 N ATOM 32 CA GLY A 3 -0.965 -3.721 3.403 1.00 0.00 C ATOM 33 C GLY A 3 -1.972 -4.446 2.513 1.00 0.00 C ATOM 34 O GLY A 3 -1.639 -4.892 1.417 1.00 0.00 O ATOM 0 H GLY A 3 0.450 -4.137 1.909 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.020 -4.118 4.417 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.222 -2.663 3.460 1.00 0.00 H new ATOM 38 N SER A 4 -3.208 -4.569 2.998 1.00 0.00 N ATOM 39 CA SER A 4 -4.265 -5.250 2.243 1.00 0.00 C ATOM 40 C SER A 4 -5.146 -4.252 1.491 1.00 0.00 C ATOM 41 O SER A 4 -6.033 -4.646 0.738 1.00 0.00 O ATOM 42 CB SER A 4 -5.133 -6.069 3.198 1.00 0.00 C ATOM 43 OG SER A 4 -4.341 -7.088 3.795 1.00 0.00 O ATOM 0 H SER A 4 -3.503 -4.209 3.906 1.00 0.00 H new ATOM 0 HA SER A 4 -3.788 -5.905 1.513 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.556 -5.423 3.968 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.970 -6.512 2.658 1.00 0.00 H new ATOM 0 HG SER A 4 -4.894 -7.614 4.410 1.00 0.00 H new ATOM 49 N SER A 5 -4.906 -2.960 1.704 1.00 0.00 N ATOM 50 CA SER A 5 -5.704 -1.930 1.041 1.00 0.00 C ATOM 51 C SER A 5 -5.332 -1.827 -0.449 1.00 0.00 C ATOM 52 O SER A 5 -4.174 -2.031 -0.813 1.00 0.00 O ATOM 53 CB SER A 5 -5.487 -0.581 1.743 1.00 0.00 C ATOM 54 OG SER A 5 -6.697 0.164 1.714 1.00 0.00 O ATOM 0 H SER A 5 -4.176 -2.604 2.321 1.00 0.00 H new ATOM 0 HA SER A 5 -6.757 -2.203 1.106 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.170 -0.741 2.773 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.692 -0.024 1.248 1.00 0.00 H new ATOM 0 HG SER A 5 -7.026 0.290 2.629 1.00 0.00 H new ATOM 60 N PRO A 6 -6.277 -1.517 -1.314 1.00 0.00 N ATOM 61 CA PRO A 6 -6.013 -1.392 -2.784 1.00 0.00 C ATOM 62 C PRO A 6 -5.187 -0.150 -3.120 1.00 0.00 C ATOM 63 O PRO A 6 -4.665 -0.024 -4.228 1.00 0.00 O ATOM 64 CB PRO A 6 -7.420 -1.309 -3.398 1.00 0.00 C ATOM 65 CG PRO A 6 -8.274 -0.732 -2.319 1.00 0.00 C ATOM 66 CD PRO A 6 -7.696 -1.250 -1.000 1.00 0.00 C ATOM 0 HA PRO A 6 -5.426 -2.226 -3.169 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.427 -0.679 -4.287 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.778 -2.293 -3.702 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.259 0.357 -2.350 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.313 -1.040 -2.437 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.797 -0.513 -0.203 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.208 -2.153 -0.667 1.00 0.00 H new ATOM 74 N TYR A 7 -5.083 0.770 -2.164 1.00 0.00 N ATOM 75 CA TYR A 7 -4.328 2.006 -2.374 1.00 0.00 C ATOM 76 C TYR A 7 -2.864 1.810 -2.001 1.00 0.00 C ATOM 77 O TYR A 7 -2.529 0.935 -1.205 1.00 0.00 O ATOM 78 CB TYR A 7 -4.925 3.127 -1.524 1.00 0.00 C ATOM 79 CG TYR A 7 -6.340 3.392 -1.974 1.00 0.00 C ATOM 80 CD1 TYR A 7 -7.397 2.662 -1.421 1.00 0.00 C ATOM 81 CD2 TYR A 7 -6.596 4.367 -2.948 1.00 0.00 C ATOM 82 CE1 TYR A 7 -8.710 2.902 -1.840 1.00 0.00 C ATOM 83 CE2 TYR A 7 -7.909 4.608 -3.367 1.00 0.00 C ATOM 84 CZ TYR A 7 -8.966 3.876 -2.814 1.00 0.00 C ATOM 85 OH TYR A 7 -10.262 4.113 -3.228 1.00 0.00 O ATOM 0 H TYR A 7 -5.509 0.686 -1.241 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.389 2.274 -3.429 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.912 2.847 -0.471 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.325 4.032 -1.621 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.199 1.912 -0.669 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.780 4.932 -3.375 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.525 2.337 -1.413 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.107 5.359 -4.117 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.264 4.820 -3.907 1.00 0.00 H new ATOM 95 N ASN A 8 -1.993 2.629 -2.588 1.00 0.00 N ATOM 96 CA ASN A 8 -0.558 2.542 -2.318 1.00 0.00 C ATOM 97 C ASN A 8 -0.154 3.531 -1.238 1.00 0.00 C ATOM 98 O ASN A 8 -0.810 4.553 -1.038 1.00 0.00 O ATOM 99 CB ASN A 8 0.245 2.828 -3.589 1.00 0.00 C ATOM 100 CG ASN A 8 0.051 1.699 -4.596 1.00 0.00 C ATOM 101 OD1 ASN A 8 -0.343 0.594 -4.223 1.00 0.00 O ATOM 102 ND2 ASN A 8 0.305 1.912 -5.858 1.00 0.00 N ATOM 0 H ASN A 8 -2.254 3.358 -3.252 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.343 1.530 -1.975 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.075 3.774 -4.025 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.302 2.931 -3.345 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.177 1.162 -6.538 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.631 2.828 -6.165 1.00 0.00 H new ATOM 109 N ASP A 9 0.928 3.213 -0.537 1.00 0.00 N ATOM 110 CA ASP A 9 1.421 4.068 0.538 1.00 0.00 C ATOM 111 C ASP A 9 2.378 5.119 -0.022 1.00 0.00 C ATOM 112 O ASP A 9 1.948 6.170 -0.496 1.00 0.00 O ATOM 113 CB ASP A 9 2.124 3.208 1.618 1.00 0.00 C ATOM 114 CG ASP A 9 2.628 1.890 1.033 1.00 0.00 C ATOM 115 OD1 ASP A 9 2.812 1.758 -0.177 1.00 0.00 O ATOM 0 H ASP A 9 1.481 2.370 -0.693 1.00 0.00 H new ATOM 0 HA ASP A 9 0.578 4.582 0.999 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.960 3.764 2.042 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.430 3.005 2.434 1.00 0.00 H new ATOM 120 N ILE A 10 3.674 4.835 0.042 1.00 0.00 N ATOM 121 CA ILE A 10 4.687 5.766 -0.457 1.00 0.00 C ATOM 122 C ILE A 10 5.677 5.045 -1.359 1.00 0.00 C ATOM 123 O ILE A 10 6.322 5.662 -2.207 1.00 0.00 O ATOM 124 CB ILE A 10 5.440 6.384 0.719 1.00 0.00 C ATOM 125 CG1 ILE A 10 4.470 7.204 1.573 1.00 0.00 C ATOM 126 CG2 ILE A 10 6.552 7.296 0.197 1.00 0.00 C ATOM 127 CD1 ILE A 10 5.144 7.578 2.894 1.00 0.00 C ATOM 0 H ILE A 10 4.050 3.971 0.433 1.00 0.00 H new ATOM 0 HA ILE A 10 4.187 6.547 -1.030 1.00 0.00 H new ATOM 0 HB ILE A 10 5.877 5.589 1.324 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.170 8.105 1.038 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.563 6.630 1.765 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.087 7.735 1.039 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.245 6.714 -0.410 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.117 8.090 -0.410 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.453 8.162 3.502 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.422 6.671 3.430 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.038 8.168 2.692 1.00 0.00 H new ATOM 139 N LEU A 11 5.805 3.733 -1.170 1.00 0.00 N ATOM 140 CA LEU A 11 6.738 2.946 -1.980 1.00 0.00 C ATOM 141 C LEU A 11 6.048 2.403 -3.227 1.00 0.00 C ATOM 142 O LEU A 11 6.686 1.789 -4.079 1.00 0.00 O ATOM 143 CB LEU A 11 7.294 1.781 -1.161 1.00 0.00 C ATOM 144 CG LEU A 11 7.809 2.297 0.187 1.00 0.00 C ATOM 145 CD1 LEU A 11 8.373 1.126 0.995 1.00 0.00 C ATOM 146 CD2 LEU A 11 8.908 3.347 -0.041 1.00 0.00 C ATOM 0 H LEU A 11 5.284 3.198 -0.475 1.00 0.00 H new ATOM 0 HA LEU A 11 7.555 3.600 -2.285 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.518 1.032 -1.002 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.101 1.293 -1.707 1.00 0.00 H new ATOM 0 HG LEU A 11 6.988 2.757 0.736 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.740 1.490 1.955 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.588 0.388 1.163 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.193 0.665 0.444 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.270 3.710 0.921 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.733 2.896 -0.592 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.502 4.181 -0.614 1.00 0.00 H new ATOM 158 N GLY A 12 4.740 2.633 -3.329 1.00 0.00 N ATOM 159 CA GLY A 12 3.976 2.159 -4.481 1.00 0.00 C ATOM 160 C GLY A 12 3.349 0.803 -4.183 1.00 0.00 C ATOM 161 O GLY A 12 2.416 0.376 -4.862 1.00 0.00 O ATOM 0 H GLY A 12 4.191 3.140 -2.635 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.197 2.880 -4.730 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.628 2.082 -5.351 1.00 0.00 H new ATOM 165 N TYR A 13 3.861 0.137 -3.152 1.00 0.00 N ATOM 166 CA TYR A 13 3.335 -1.163 -2.758 1.00 0.00 C ATOM 167 C TYR A 13 1.953 -0.966 -2.151 1.00 0.00 C ATOM 168 O TYR A 13 1.537 0.169 -1.931 1.00 0.00 O ATOM 169 CB TYR A 13 4.305 -1.827 -1.748 1.00 0.00 C ATOM 170 CG TYR A 13 5.162 -2.866 -2.445 1.00 0.00 C ATOM 171 CD1 TYR A 13 5.792 -2.550 -3.653 1.00 0.00 C ATOM 172 CD2 TYR A 13 5.322 -4.139 -1.884 1.00 0.00 C ATOM 173 CE1 TYR A 13 6.581 -3.505 -4.303 1.00 0.00 C ATOM 174 CE2 TYR A 13 6.112 -5.095 -2.533 1.00 0.00 C ATOM 175 CZ TYR A 13 6.740 -4.778 -3.743 1.00 0.00 C ATOM 176 OH TYR A 13 7.519 -5.721 -4.383 1.00 0.00 O ATOM 0 H TYR A 13 4.634 0.474 -2.579 1.00 0.00 H new ATOM 0 HA TYR A 13 3.247 -1.821 -3.623 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.941 -1.068 -1.292 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.738 -2.294 -0.943 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.669 -1.568 -4.085 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.836 -4.383 -0.951 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.067 -3.260 -5.236 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.237 -6.077 -2.100 1.00 0.00 H new ATOM 0 HH TYR A 13 7.525 -6.550 -3.860 1.00 0.00 H new ATOM 186 N PRO A 14 1.223 -2.020 -1.895 1.00 0.00 N ATOM 187 CA PRO A 14 -0.153 -1.907 -1.329 1.00 0.00 C ATOM 188 C PRO A 14 -0.148 -1.249 0.050 1.00 0.00 C ATOM 189 O PRO A 14 0.767 -1.452 0.847 1.00 0.00 O ATOM 190 CB PRO A 14 -0.646 -3.365 -1.297 1.00 0.00 C ATOM 191 CG PRO A 14 0.241 -4.073 -2.269 1.00 0.00 C ATOM 192 CD PRO A 14 1.596 -3.431 -2.094 1.00 0.00 C ATOM 0 HA PRO A 14 -0.808 -1.266 -1.918 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.562 -3.792 -0.298 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.694 -3.438 -1.588 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.280 -5.142 -2.062 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.122 -3.959 -3.291 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.136 -3.838 -1.239 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.232 -3.569 -2.968 1.00 0.00 H new ATOM 200 N ALA A 15 -1.170 -0.435 0.304 1.00 0.00 N ATOM 201 CA ALA A 15 -1.290 0.289 1.568 1.00 0.00 C ATOM 202 C ALA A 15 -2.135 -0.489 2.571 1.00 0.00 C ATOM 203 O ALA A 15 -2.984 -1.295 2.192 1.00 0.00 O ATOM 204 CB ALA A 15 -1.930 1.653 1.305 1.00 0.00 C ATOM 0 H ALA A 15 -1.931 -0.259 -0.352 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.294 0.416 1.992 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.023 2.199 2.244 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.306 2.221 0.615 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.919 1.513 0.868 1.00 0.00 H new ATOM 210 N LEU A 16 -1.881 -0.248 3.858 1.00 0.00 N ATOM 211 CA LEU A 16 -2.607 -0.933 4.935 1.00 0.00 C ATOM 212 C LEU A 16 -3.654 -0.009 5.552 1.00 0.00 C ATOM 213 O LEU A 16 -4.016 -0.164 6.718 1.00 0.00 O ATOM 214 CB LEU A 16 -1.634 -1.390 6.038 1.00 0.00 C ATOM 215 CG LEU A 16 -0.737 -0.212 6.495 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.392 -0.368 7.982 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.569 -0.194 5.684 1.00 0.00 C ATOM 0 H LEU A 16 -1.178 0.416 4.183 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.101 -1.802 4.501 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.195 -1.778 6.888 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.012 -2.205 5.668 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.280 0.719 6.334 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.239 0.463 8.298 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.310 -0.371 8.570 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.140 -1.307 8.135 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.191 0.638 6.014 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.105 -1.131 5.837 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.338 -0.077 4.625 1.00 0.00 H new ATOM 229 N ILE A 17 -4.133 0.956 4.771 1.00 0.00 N ATOM 230 CA ILE A 17 -5.130 1.904 5.262 1.00 0.00 C ATOM 231 C ILE A 17 -6.542 1.373 5.028 1.00 0.00 C ATOM 232 O ILE A 17 -6.848 0.825 3.970 1.00 0.00 O ATOM 233 CB ILE A 17 -4.945 3.254 4.560 1.00 0.00 C ATOM 234 CG1 ILE A 17 -5.110 3.093 3.044 1.00 0.00 C ATOM 235 CG2 ILE A 17 -3.545 3.792 4.855 1.00 0.00 C ATOM 236 CD1 ILE A 17 -4.992 4.462 2.371 1.00 0.00 C ATOM 0 H ILE A 17 -3.850 1.102 3.802 1.00 0.00 H new ATOM 0 HA ILE A 17 -4.992 2.036 6.335 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.699 3.949 4.930 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.349 2.417 2.654 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.078 2.647 2.818 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -3.412 4.752 4.356 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.424 3.922 5.930 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.799 3.086 4.489 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.109 4.349 1.293 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.770 5.123 2.753 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.013 4.890 2.587 1.00 0.00 H new ATOM 248 N VAL A 18 -7.402 1.528 6.034 1.00 0.00 N ATOM 249 CA VAL A 18 -8.785 1.059 5.943 1.00 0.00 C ATOM 250 C VAL A 18 -9.719 2.025 6.664 1.00 0.00 C ATOM 251 O VAL A 18 -9.315 3.120 7.054 1.00 0.00 O ATOM 252 CB VAL A 18 -8.910 -0.339 6.560 1.00 0.00 C ATOM 253 CG1 VAL A 18 -8.314 -1.376 5.604 1.00 0.00 C ATOM 254 CG2 VAL A 18 -8.153 -0.380 7.888 1.00 0.00 C ATOM 0 H VAL A 18 -7.166 1.974 6.920 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.067 1.012 4.891 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.962 -0.565 6.732 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.403 -2.370 6.043 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.852 -1.349 4.656 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.262 -1.149 5.431 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -8.242 -1.374 8.327 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.101 -0.153 7.714 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -8.576 0.357 8.571 1.00 0.00 H new ATOM 264 N ILE A 19 -10.973 1.613 6.834 1.00 0.00 N ATOM 265 CA ILE A 19 -11.964 2.449 7.507 1.00 0.00 C ATOM 266 C ILE A 19 -11.926 2.211 9.014 1.00 0.00 C ATOM 267 O ILE A 19 -12.368 3.053 9.796 1.00 0.00 O ATOM 268 CB ILE A 19 -13.362 2.120 6.976 1.00 0.00 C ATOM 269 CG1 ILE A 19 -13.359 2.159 5.441 1.00 0.00 C ATOM 270 CG2 ILE A 19 -14.372 3.136 7.518 1.00 0.00 C ATOM 271 CD1 ILE A 19 -12.807 3.498 4.938 1.00 0.00 C ATOM 0 H ILE A 19 -11.326 0.710 6.517 1.00 0.00 H new ATOM 0 HA ILE A 19 -11.731 3.495 7.307 1.00 0.00 H new ATOM 0 HB ILE A 19 -13.645 1.121 7.307 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -12.754 1.340 5.052 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -14.372 2.013 5.066 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -15.366 2.899 7.138 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -14.380 3.095 8.607 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -14.089 4.138 7.195 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -12.812 3.507 3.848 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -13.429 4.311 5.311 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -11.786 3.629 5.297 1.00 0.00 H new ATOM 283 N TYR A 20 -11.399 1.054 9.412 1.00 0.00 N ATOM 284 CA TYR A 20 -11.305 0.695 10.832 1.00 0.00 C ATOM 285 C TYR A 20 -9.924 0.106 11.141 1.00 0.00 C ATOM 286 O TYR A 20 -9.802 -1.064 11.509 1.00 0.00 O ATOM 287 CB TYR A 20 -12.417 -0.318 11.188 1.00 0.00 C ATOM 288 CG TYR A 20 -12.793 -1.130 9.962 1.00 0.00 C ATOM 289 CD1 TYR A 20 -11.797 -1.708 9.158 1.00 0.00 C ATOM 290 CD2 TYR A 20 -14.144 -1.302 9.625 1.00 0.00 C ATOM 291 CE1 TYR A 20 -12.153 -2.452 8.028 1.00 0.00 C ATOM 292 CE2 TYR A 20 -14.496 -2.048 8.495 1.00 0.00 C ATOM 293 CZ TYR A 20 -13.502 -2.622 7.696 1.00 0.00 C ATOM 294 OH TYR A 20 -13.851 -3.355 6.581 1.00 0.00 O ATOM 0 H TYR A 20 -11.030 0.348 8.775 1.00 0.00 H new ATOM 0 HA TYR A 20 -11.438 1.592 11.437 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -12.075 -0.981 11.983 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -13.292 0.209 11.567 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -10.755 -1.578 9.412 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -14.914 -0.858 10.239 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -11.386 -2.896 7.411 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -15.537 -2.181 8.239 1.00 0.00 H new ATOM 0 HH TYR A 20 -14.827 -3.376 6.495 1.00 0.00 H new ATOM 304 N PRO A 21 -8.890 0.889 10.989 1.00 0.00 N ATOM 305 CA PRO A 21 -7.495 0.437 11.250 1.00 0.00 C ATOM 306 C PRO A 21 -7.170 0.416 12.743 1.00 0.00 C ATOM 307 O PRO A 21 -6.701 -0.607 13.214 1.00 0.00 O ATOM 308 CB PRO A 21 -6.653 1.477 10.507 1.00 0.00 C ATOM 309 CG PRO A 21 -7.464 2.735 10.574 1.00 0.00 C ATOM 310 CD PRO A 21 -8.934 2.296 10.550 1.00 0.00 C ATOM 0 HA PRO A 21 -7.312 -0.584 10.917 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.678 1.608 10.977 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.471 1.177 9.475 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.240 3.295 11.482 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.239 3.389 9.732 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -9.544 2.904 11.218 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -9.363 2.390 9.552 1.00 0.00 H new TER 318 PRO A 21