USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=8 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+ 135:sc= 0.371 (180deg=0) USER MOD Single : A 1 SER OG : rot 115:sc= -2.22 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -112:sc= -1.92 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN :FLIP amide:sc= -1.38 F(o=-2.6!,f=-1.4) 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 2.848 0.998 2.009 1.00 0.00 N ATOM 2 CA SER A 1 3.427 -0.275 1.602 1.00 0.00 C ATOM 3 C SER A 1 2.963 -1.403 2.522 1.00 0.00 C ATOM 4 O SER A 1 2.353 -1.157 3.561 1.00 0.00 O ATOM 5 CB SER A 1 4.954 -0.169 1.635 1.00 0.00 C ATOM 6 OG SER A 1 5.333 1.160 1.310 1.00 0.00 O ATOM 0 H3 SER A 1 3.584 1.733 2.000 1.00 0.00 H new ATOM 0 HA SER A 1 3.095 -0.505 0.590 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.328 -0.436 2.623 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.395 -0.870 0.927 1.00 0.00 H new ATOM 0 HG SER A 1 5.763 1.577 2.086 1.00 0.00 H new ATOM 12 N LEU A 2 3.276 -2.636 2.133 1.00 0.00 N ATOM 13 CA LEU A 2 2.910 -3.814 2.921 1.00 0.00 C ATOM 14 C LEU A 2 1.551 -3.637 3.596 1.00 0.00 C ATOM 15 O LEU A 2 1.470 -3.327 4.784 1.00 0.00 O ATOM 16 CB LEU A 2 3.985 -4.082 3.983 1.00 0.00 C ATOM 17 CG LEU A 2 5.187 -4.776 3.336 1.00 0.00 C ATOM 18 CD1 LEU A 2 5.865 -3.829 2.341 1.00 0.00 C ATOM 19 CD2 LEU A 2 6.181 -5.169 4.427 1.00 0.00 C ATOM 0 H LEU A 2 3.784 -2.848 1.274 1.00 0.00 H new ATOM 0 HA LEU A 2 2.841 -4.664 2.242 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.298 -3.144 4.442 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.577 -4.706 4.778 1.00 0.00 H new ATOM 0 HG LEU A 2 4.850 -5.665 2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.719 -4.330 1.885 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.154 -3.547 1.565 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.206 -2.935 2.864 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.040 -5.664 3.975 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.513 -4.275 4.955 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.699 -5.848 5.130 1.00 0.00 H new ATOM 31 N GLY A 3 0.491 -3.841 2.827 1.00 0.00 N ATOM 32 CA GLY A 3 -0.863 -3.708 3.350 1.00 0.00 C ATOM 33 C GLY A 3 -1.860 -4.471 2.486 1.00 0.00 C ATOM 34 O GLY A 3 -1.494 -5.046 1.461 1.00 0.00 O ATOM 0 H GLY A 3 0.541 -4.099 1.841 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.900 -4.084 4.372 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.140 -2.655 3.387 1.00 0.00 H new ATOM 38 N SER A 4 -3.123 -4.482 2.912 1.00 0.00 N ATOM 39 CA SER A 4 -4.176 -5.190 2.178 1.00 0.00 C ATOM 40 C SER A 4 -5.081 -4.210 1.433 1.00 0.00 C ATOM 41 O SER A 4 -5.992 -4.620 0.715 1.00 0.00 O ATOM 42 CB SER A 4 -5.017 -6.011 3.156 1.00 0.00 C ATOM 43 OG SER A 4 -4.194 -6.992 3.771 1.00 0.00 O ATOM 0 H SER A 4 -3.443 -4.011 3.758 1.00 0.00 H new ATOM 0 HA SER A 4 -3.702 -5.847 1.448 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.455 -5.360 3.913 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.843 -6.490 2.631 1.00 0.00 H new ATOM 0 HG SER A 4 -4.729 -7.520 4.400 1.00 0.00 H new ATOM 49 N SER A 5 -4.832 -2.916 1.611 1.00 0.00 N ATOM 50 CA SER A 5 -5.645 -1.897 0.951 1.00 0.00 C ATOM 51 C SER A 5 -5.288 -1.805 -0.542 1.00 0.00 C ATOM 52 O SER A 5 -4.126 -1.978 -0.910 1.00 0.00 O ATOM 53 CB SER A 5 -5.422 -0.539 1.633 1.00 0.00 C ATOM 54 OG SER A 5 -6.598 0.248 1.518 1.00 0.00 O ATOM 0 H SER A 5 -4.083 -2.550 2.199 1.00 0.00 H new ATOM 0 HA SER A 5 -6.696 -2.174 1.036 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.171 -0.685 2.684 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.580 -0.023 1.172 1.00 0.00 H new ATOM 0 HG SER A 5 -6.425 1.010 0.927 1.00 0.00 H new ATOM 60 N PRO A 6 -6.246 -1.533 -1.403 1.00 0.00 N ATOM 61 CA PRO A 6 -5.991 -1.419 -2.873 1.00 0.00 C ATOM 62 C PRO A 6 -5.168 -0.175 -3.212 1.00 0.00 C ATOM 63 O PRO A 6 -4.633 -0.055 -4.315 1.00 0.00 O ATOM 64 CB PRO A 6 -7.400 -1.349 -3.485 1.00 0.00 C ATOM 65 CG PRO A 6 -8.264 -0.795 -2.398 1.00 0.00 C ATOM 66 CD PRO A 6 -7.670 -1.307 -1.085 1.00 0.00 C ATOM 0 HA PRO A 6 -5.406 -2.253 -3.260 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.416 -0.709 -4.367 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.744 -2.334 -3.799 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.273 0.295 -2.424 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.296 -1.125 -2.514 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.789 -0.580 -0.282 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.157 -2.226 -0.758 1.00 0.00 H new ATOM 74 N TYR A 7 -5.076 0.749 -2.259 1.00 0.00 N ATOM 75 CA TYR A 7 -4.322 1.985 -2.466 1.00 0.00 C ATOM 76 C TYR A 7 -2.864 1.787 -2.077 1.00 0.00 C ATOM 77 O TYR A 7 -2.531 0.852 -1.354 1.00 0.00 O ATOM 78 CB TYR A 7 -4.923 3.107 -1.621 1.00 0.00 C ATOM 79 CG TYR A 7 -6.338 3.366 -2.069 1.00 0.00 C ATOM 80 CD1 TYR A 7 -7.388 2.626 -1.515 1.00 0.00 C ATOM 81 CD2 TYR A 7 -6.602 4.342 -3.035 1.00 0.00 C ATOM 82 CE1 TYR A 7 -8.703 2.862 -1.928 1.00 0.00 C ATOM 83 CE2 TYR A 7 -7.917 4.580 -3.448 1.00 0.00 C ATOM 84 CZ TYR A 7 -8.968 3.839 -2.895 1.00 0.00 C ATOM 85 OH TYR A 7 -10.266 4.072 -3.302 1.00 0.00 O ATOM 0 H TYR A 7 -5.511 0.667 -1.340 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.376 2.252 -3.521 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.908 2.831 -0.567 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.326 4.013 -1.722 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.183 1.873 -0.769 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.790 4.912 -3.462 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.514 2.291 -1.501 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.121 5.335 -4.193 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.275 4.782 -3.977 1.00 0.00 H new ATOM 95 N ASN A 8 -1.995 2.670 -2.564 1.00 0.00 N ATOM 96 CA ASN A 8 -0.567 2.585 -2.265 1.00 0.00 C ATOM 97 C ASN A 8 -0.191 3.566 -1.163 1.00 0.00 C ATOM 98 O ASN A 8 -0.843 4.593 -0.984 1.00 0.00 O ATOM 99 CB ASN A 8 0.259 2.890 -3.520 1.00 0.00 C ATOM 100 CG ASN A 8 0.018 1.823 -4.585 1.00 0.00 C ATOM 101 OD1 ASN A 8 -0.354 0.625 -4.227 1.00 0.00 O flip ATOM 102 ND2 ASN A 8 0.175 2.090 -5.777 1.00 0.00 N flip ATOM 0 H ASN A 8 -2.254 3.451 -3.166 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.352 1.571 -1.928 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.010 3.871 -3.911 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.318 2.927 -3.266 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.466 3.027 -6.056 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.014 1.374 -6.485 1.00 0.00 H new ATOM 109 N ASP A 9 0.868 3.239 -0.427 1.00 0.00 N ATOM 110 CA ASP A 9 1.327 4.095 0.664 1.00 0.00 C ATOM 111 C ASP A 9 2.304 5.136 0.129 1.00 0.00 C ATOM 112 O ASP A 9 1.917 6.263 -0.181 1.00 0.00 O ATOM 113 CB ASP A 9 2.006 3.241 1.750 1.00 0.00 C ATOM 114 CG ASP A 9 2.610 1.981 1.148 1.00 0.00 C ATOM 115 OD1 ASP A 9 2.854 1.902 -0.056 1.00 0.00 O ATOM 0 H ASP A 9 1.421 2.393 -0.564 1.00 0.00 H new ATOM 0 HA ASP A 9 0.470 4.606 1.102 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.785 3.823 2.243 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.278 2.971 2.515 1.00 0.00 H new ATOM 120 N ILE A 10 3.568 4.750 0.021 1.00 0.00 N ATOM 121 CA ILE A 10 4.599 5.655 -0.485 1.00 0.00 C ATOM 122 C ILE A 10 5.618 4.893 -1.325 1.00 0.00 C ATOM 123 O ILE A 10 6.293 5.479 -2.173 1.00 0.00 O ATOM 124 CB ILE A 10 5.303 6.359 0.678 1.00 0.00 C ATOM 125 CG1 ILE A 10 6.077 5.338 1.520 1.00 0.00 C ATOM 126 CG2 ILE A 10 4.262 7.053 1.558 1.00 0.00 C ATOM 127 CD1 ILE A 10 6.668 6.029 2.753 1.00 0.00 C ATOM 0 H ILE A 10 3.906 3.822 0.275 1.00 0.00 H new ATOM 0 HA ILE A 10 4.118 6.403 -1.115 1.00 0.00 H new ATOM 0 HB ILE A 10 6.000 7.096 0.278 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.415 4.528 1.827 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.873 4.890 0.925 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.762 7.555 2.386 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.716 7.787 0.966 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.565 6.312 1.950 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.218 5.301 3.350 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.344 6.823 2.436 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.863 6.455 3.352 1.00 0.00 H new ATOM 139 N LEU A 11 5.725 3.582 -1.096 1.00 0.00 N ATOM 140 CA LEU A 11 6.673 2.766 -1.863 1.00 0.00 C ATOM 141 C LEU A 11 6.014 2.260 -3.139 1.00 0.00 C ATOM 142 O LEU A 11 6.668 1.645 -3.984 1.00 0.00 O ATOM 143 CB LEU A 11 7.159 1.570 -1.035 1.00 0.00 C ATOM 144 CG LEU A 11 7.825 2.054 0.262 1.00 0.00 C ATOM 145 CD1 LEU A 11 8.282 0.841 1.078 1.00 0.00 C ATOM 146 CD2 LEU A 11 9.039 2.947 -0.063 1.00 0.00 C ATOM 0 H LEU A 11 5.181 3.070 -0.402 1.00 0.00 H new ATOM 0 HA LEU A 11 7.530 3.391 -2.115 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.319 0.917 -0.799 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.867 0.980 -1.617 1.00 0.00 H new ATOM 0 HG LEU A 11 7.106 2.636 0.838 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.755 1.180 2.000 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.420 0.220 1.320 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.997 0.259 0.496 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.502 3.283 0.865 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.764 2.378 -0.645 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.711 3.812 -0.639 1.00 0.00 H new ATOM 158 N GLY A 12 4.718 2.524 -3.276 1.00 0.00 N ATOM 159 CA GLY A 12 3.973 2.095 -4.457 1.00 0.00 C ATOM 160 C GLY A 12 3.288 0.758 -4.196 1.00 0.00 C ATOM 161 O GLY A 12 2.339 0.388 -4.888 1.00 0.00 O ATOM 0 H GLY A 12 4.163 3.031 -2.587 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.229 2.847 -4.719 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.648 2.005 -5.308 1.00 0.00 H new ATOM 165 N TYR A 13 3.769 0.047 -3.182 1.00 0.00 N ATOM 166 CA TYR A 13 3.189 -1.240 -2.817 1.00 0.00 C ATOM 167 C TYR A 13 1.826 -0.999 -2.184 1.00 0.00 C ATOM 168 O TYR A 13 1.456 0.146 -1.947 1.00 0.00 O ATOM 169 CB TYR A 13 4.146 -1.973 -1.845 1.00 0.00 C ATOM 170 CG TYR A 13 4.896 -3.071 -2.576 1.00 0.00 C ATOM 171 CD1 TYR A 13 5.675 -2.751 -3.693 1.00 0.00 C ATOM 172 CD2 TYR A 13 4.807 -4.401 -2.141 1.00 0.00 C ATOM 173 CE1 TYR A 13 6.366 -3.758 -4.377 1.00 0.00 C ATOM 174 CE2 TYR A 13 5.498 -5.408 -2.825 1.00 0.00 C ATOM 175 CZ TYR A 13 6.277 -5.087 -3.943 1.00 0.00 C ATOM 176 OH TYR A 13 6.957 -6.080 -4.618 1.00 0.00 O ATOM 0 H TYR A 13 4.555 0.338 -2.601 1.00 0.00 H new ATOM 0 HA TYR A 13 3.056 -1.870 -3.697 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.853 -1.263 -1.415 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.579 -2.399 -1.017 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.743 -1.726 -4.028 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.206 -4.648 -1.279 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.968 -3.510 -5.239 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.430 -6.433 -2.490 1.00 0.00 H new ATOM 0 HH TYR A 13 6.789 -6.943 -4.186 1.00 0.00 H new ATOM 186 N PRO A 14 1.064 -2.030 -1.927 1.00 0.00 N ATOM 187 CA PRO A 14 -0.297 -1.870 -1.338 1.00 0.00 C ATOM 188 C PRO A 14 -0.244 -1.226 0.046 1.00 0.00 C ATOM 189 O PRO A 14 0.684 -1.463 0.820 1.00 0.00 O ATOM 190 CB PRO A 14 -0.845 -3.310 -1.310 1.00 0.00 C ATOM 191 CG PRO A 14 0.006 -4.049 -2.294 1.00 0.00 C ATOM 192 CD PRO A 14 1.383 -3.451 -2.143 1.00 0.00 C ATOM 0 HA PRO A 14 -0.937 -1.199 -1.911 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.770 -3.745 -0.313 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.897 -3.341 -1.592 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.015 -5.119 -2.084 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.368 -3.927 -3.310 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.927 -3.882 -1.302 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.996 -3.603 -3.031 1.00 0.00 H new ATOM 200 N ALA A 15 -1.233 -0.384 0.334 1.00 0.00 N ATOM 201 CA ALA A 15 -1.294 0.330 1.606 1.00 0.00 C ATOM 202 C ALA A 15 -2.111 -0.446 2.635 1.00 0.00 C ATOM 203 O ALA A 15 -2.955 -1.270 2.283 1.00 0.00 O ATOM 204 CB ALA A 15 -1.912 1.719 1.383 1.00 0.00 C ATOM 0 H ALA A 15 -2.006 -0.179 -0.299 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.281 0.436 1.993 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.958 2.253 2.332 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.298 2.282 0.679 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.918 1.609 0.979 1.00 0.00 H new ATOM 210 N LEU A 16 -1.836 -0.185 3.911 1.00 0.00 N ATOM 211 CA LEU A 16 -2.526 -0.863 5.013 1.00 0.00 C ATOM 212 C LEU A 16 -3.493 0.093 5.709 1.00 0.00 C ATOM 213 O LEU A 16 -3.514 0.178 6.937 1.00 0.00 O ATOM 214 CB LEU A 16 -1.508 -1.379 6.043 1.00 0.00 C ATOM 215 CG LEU A 16 -0.571 -0.235 6.506 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.157 -0.458 7.965 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.695 -0.200 5.634 1.00 0.00 C ATOM 0 H LEU A 16 -1.137 0.494 4.211 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.083 -1.702 4.596 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.032 -1.797 6.902 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.918 -2.185 5.607 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.107 0.709 6.412 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.502 0.350 8.284 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.045 -0.473 8.597 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.367 -1.410 8.053 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.345 0.608 5.969 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.223 -1.150 5.720 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.416 -0.033 4.594 1.00 0.00 H new ATOM 229 N ILE A 17 -4.289 0.811 4.922 1.00 0.00 N ATOM 230 CA ILE A 17 -5.249 1.761 5.475 1.00 0.00 C ATOM 231 C ILE A 17 -6.593 1.084 5.732 1.00 0.00 C ATOM 232 O ILE A 17 -7.589 1.751 6.014 1.00 0.00 O ATOM 233 CB ILE A 17 -5.430 2.932 4.505 1.00 0.00 C ATOM 234 CG1 ILE A 17 -5.897 2.414 3.140 1.00 0.00 C ATOM 235 CG2 ILE A 17 -4.097 3.663 4.337 1.00 0.00 C ATOM 236 CD1 ILE A 17 -6.226 3.599 2.231 1.00 0.00 C ATOM 0 H ILE A 17 -4.289 0.754 3.904 1.00 0.00 H new ATOM 0 HA ILE A 17 -4.865 2.132 6.425 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.179 3.615 4.906 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.119 1.799 2.687 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.775 1.780 3.261 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.224 4.497 3.647 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.764 4.040 5.304 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.352 2.974 3.940 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.558 3.232 1.260 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.018 4.196 2.683 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.337 4.216 2.101 1.00 0.00 H new ATOM 248 N VAL A 18 -6.615 -0.241 5.631 1.00 0.00 N ATOM 249 CA VAL A 18 -7.847 -0.990 5.852 1.00 0.00 C ATOM 250 C VAL A 18 -8.240 -0.945 7.330 1.00 0.00 C ATOM 251 O VAL A 18 -8.346 0.133 7.916 1.00 0.00 O ATOM 252 CB VAL A 18 -7.652 -2.445 5.402 1.00 0.00 C ATOM 253 CG1 VAL A 18 -9.017 -3.119 5.205 1.00 0.00 C ATOM 254 CG2 VAL A 18 -6.873 -2.469 4.083 1.00 0.00 C ATOM 0 H VAL A 18 -5.803 -0.813 5.400 1.00 0.00 H new ATOM 0 HA VAL A 18 -8.648 -0.537 5.268 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.094 -2.986 6.166 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.871 -4.151 4.886 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.569 -3.105 6.145 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.582 -2.581 4.444 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.733 -3.501 3.762 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.430 -1.924 3.321 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.900 -1.999 4.226 1.00 0.00 H new ATOM 264 N ILE A 19 -8.454 -2.115 7.930 1.00 0.00 N ATOM 265 CA ILE A 19 -8.834 -2.193 9.339 1.00 0.00 C ATOM 266 C ILE A 19 -7.595 -2.276 10.227 1.00 0.00 C ATOM 267 O ILE A 19 -7.545 -1.668 11.296 1.00 0.00 O ATOM 268 CB ILE A 19 -9.718 -3.424 9.568 1.00 0.00 C ATOM 269 CG1 ILE A 19 -10.281 -3.409 10.998 1.00 0.00 C ATOM 270 CG2 ILE A 19 -8.887 -4.693 9.365 1.00 0.00 C ATOM 271 CD1 ILE A 19 -11.237 -2.222 11.193 1.00 0.00 C ATOM 0 H ILE A 19 -8.371 -3.019 7.464 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.389 -1.292 9.600 1.00 0.00 H new ATOM 0 HB ILE A 19 -10.544 -3.406 8.857 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -10.807 -4.343 11.197 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -9.463 -3.345 11.716 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.515 -5.569 9.528 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -8.494 -4.712 8.348 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -8.059 -4.703 10.074 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -11.624 -2.230 12.212 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -10.700 -1.290 11.016 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -12.066 -2.303 10.489 1.00 0.00 H new ATOM 283 N TYR A 20 -6.600 -3.036 9.779 1.00 0.00 N ATOM 284 CA TYR A 20 -5.366 -3.197 10.541 1.00 0.00 C ATOM 285 C TYR A 20 -4.903 -1.848 11.106 1.00 0.00 C ATOM 286 O TYR A 20 -5.173 -0.805 10.511 1.00 0.00 O ATOM 287 CB TYR A 20 -4.272 -3.774 9.633 1.00 0.00 C ATOM 288 CG TYR A 20 -4.539 -5.238 9.380 1.00 0.00 C ATOM 289 CD1 TYR A 20 -5.456 -5.622 8.394 1.00 0.00 C ATOM 290 CD2 TYR A 20 -3.869 -6.213 10.128 1.00 0.00 C ATOM 291 CE1 TYR A 20 -5.703 -6.980 8.156 1.00 0.00 C ATOM 292 CE2 TYR A 20 -4.116 -7.571 9.891 1.00 0.00 C ATOM 293 CZ TYR A 20 -5.034 -7.953 8.906 1.00 0.00 C ATOM 294 OH TYR A 20 -5.276 -9.293 8.671 1.00 0.00 O ATOM 0 H TYR A 20 -6.623 -3.548 8.897 1.00 0.00 H new ATOM 0 HA TYR A 20 -5.554 -3.879 11.370 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.246 -3.231 8.688 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.295 -3.648 10.100 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.973 -4.870 7.816 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.161 -5.918 10.888 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.409 -7.276 7.394 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.598 -8.323 10.468 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.729 -9.835 9.277 1.00 0.00 H new ATOM 304 N PRO A 21 -4.215 -1.839 12.228 1.00 0.00 N ATOM 305 CA PRO A 21 -3.719 -0.578 12.849 1.00 0.00 C ATOM 306 C PRO A 21 -3.269 0.444 11.806 1.00 0.00 C ATOM 307 O PRO A 21 -3.320 1.626 12.102 1.00 0.00 O ATOM 308 CB PRO A 21 -2.546 -1.057 13.704 1.00 0.00 C ATOM 309 CG PRO A 21 -2.933 -2.436 14.144 1.00 0.00 C ATOM 310 CD PRO A 21 -3.829 -3.017 13.034 1.00 0.00 C ATOM 0 HA PRO A 21 -4.490 -0.060 13.420 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -1.618 -1.070 13.132 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.384 -0.400 14.558 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.050 -3.057 14.294 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.465 -2.404 15.095 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.294 -3.753 12.434 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -4.703 -3.519 13.449 1.00 0.00 H new TER 318 PRO A 21