USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 156 hydrogens (5 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 Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -18:sc= 1.12 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.044) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.729 -5.665 -3.909 1.00 0.00 C HETATM 2 O ACE A 0 2.929 -5.827 -4.129 1.00 0.00 O HETATM 3 CH3 ACE A 0 0.810 -5.080 -4.976 1.00 0.00 C HETATM 0 H1 ACE A 0 0.026 -5.798 -5.214 1.00 0.00 H new HETATM 0 H2 ACE A 0 0.359 -4.160 -4.603 1.00 0.00 H new HETATM 0 H3 ACE A 0 1.388 -4.862 -5.874 1.00 0.00 H new ATOM 7 N LEU A 1 1.156 -5.978 -2.750 1.00 0.00 N ATOM 8 CA LEU A 1 1.930 -6.542 -1.650 1.00 0.00 C ATOM 9 C LEU A 1 3.176 -5.704 -1.373 1.00 0.00 C ATOM 10 O LEU A 1 4.032 -6.092 -0.580 1.00 0.00 O ATOM 11 CB LEU A 1 2.341 -7.979 -1.987 1.00 0.00 C ATOM 12 CG LEU A 1 1.098 -8.876 -2.059 1.00 0.00 C ATOM 13 CD1 LEU A 1 1.491 -10.230 -2.659 1.00 0.00 C ATOM 14 CD2 LEU A 1 0.497 -9.088 -0.653 1.00 0.00 C ATOM 0 H LEU A 1 0.164 -5.851 -2.549 1.00 0.00 H new ATOM 0 HA LEU A 1 1.306 -6.539 -0.756 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.871 -8.001 -2.939 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.029 -8.356 -1.230 1.00 0.00 H new ATOM 0 HG LEU A 1 0.348 -8.393 -2.686 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.612 -10.873 -2.713 1.00 0.00 H new ATOM 0 HD12 LEU A 1 1.894 -10.081 -3.661 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.247 -10.701 -2.030 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -0.383 -9.727 -0.726 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.237 -9.563 -0.009 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.212 -8.125 -0.230 1.00 0.00 H new ATOM 26 N GLY A 2 3.266 -4.544 -2.026 1.00 0.00 N ATOM 27 CA GLY A 2 4.404 -3.639 -1.839 1.00 0.00 C ATOM 28 C GLY A 2 3.976 -2.408 -1.050 1.00 0.00 C ATOM 29 O GLY A 2 4.600 -2.046 -0.052 1.00 0.00 O ATOM 0 H GLY A 2 2.566 -4.209 -2.688 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.206 -4.156 -1.312 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.801 -3.338 -2.808 1.00 0.00 H new ATOM 33 N LEU A 3 2.901 -1.774 -1.505 1.00 0.00 N ATOM 34 CA LEU A 3 2.375 -0.586 -0.843 1.00 0.00 C ATOM 35 C LEU A 3 1.858 -0.941 0.547 1.00 0.00 C ATOM 36 O LEU A 3 1.914 -0.128 1.470 1.00 0.00 O ATOM 37 CB LEU A 3 1.235 0.015 -1.670 1.00 0.00 C ATOM 38 CG LEU A 3 1.692 0.223 -3.120 1.00 0.00 C ATOM 39 CD1 LEU A 3 0.520 0.760 -3.946 1.00 0.00 C ATOM 40 CD2 LEU A 3 2.854 1.228 -3.163 1.00 0.00 C ATOM 0 H LEU A 3 2.376 -2.063 -2.330 1.00 0.00 H new ATOM 0 HA LEU A 3 3.180 0.143 -0.751 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.368 -0.646 -1.644 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.924 0.966 -1.238 1.00 0.00 H new ATOM 0 HG LEU A 3 2.028 -0.728 -3.533 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.840 0.909 -4.977 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.301 0.044 -3.921 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.186 1.710 -3.529 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.173 1.371 -4.195 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.526 2.182 -2.749 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.688 0.845 -2.575 1.00 0.00 H new ATOM 52 N LEU A 4 1.344 -2.158 0.681 1.00 0.00 N ATOM 53 CA LEU A 4 0.802 -2.621 1.954 1.00 0.00 C ATOM 54 C LEU A 4 1.887 -2.627 3.030 1.00 0.00 C ATOM 55 O LEU A 4 1.629 -2.274 4.180 1.00 0.00 O ATOM 56 CB LEU A 4 0.228 -4.040 1.793 1.00 0.00 C ATOM 57 CG LEU A 4 -1.179 -3.991 1.166 1.00 0.00 C ATOM 58 CD1 LEU A 4 -2.212 -3.440 2.168 1.00 0.00 C ATOM 59 CD2 LEU A 4 -1.153 -3.113 -0.091 1.00 0.00 C ATOM 0 H LEU A 4 1.291 -2.841 -0.074 1.00 0.00 H new ATOM 0 HA LEU A 4 0.008 -1.939 2.260 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.890 -4.637 1.166 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.181 -4.531 2.765 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.472 -5.006 0.898 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.196 -3.416 1.700 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.244 -4.083 3.048 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.927 -2.431 2.466 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.149 -3.080 -0.532 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.841 -2.103 0.177 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.450 -3.531 -0.812 1.00 0.00 H new ATOM 71 N SER A 5 3.096 -3.034 2.655 1.00 0.00 N ATOM 72 CA SER A 5 4.195 -3.083 3.612 1.00 0.00 C ATOM 73 C SER A 5 4.412 -1.709 4.241 1.00 0.00 C ATOM 74 O SER A 5 4.572 -1.592 5.456 1.00 0.00 O ATOM 75 CB SER A 5 5.477 -3.531 2.913 1.00 0.00 C ATOM 76 OG SER A 5 5.317 -4.860 2.436 1.00 0.00 O ATOM 0 H SER A 5 3.337 -3.331 1.709 1.00 0.00 H new ATOM 0 HA SER A 5 3.941 -3.797 4.395 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.705 -2.861 2.084 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.318 -3.480 3.605 1.00 0.00 H new ATOM 0 HG SER A 5 6.139 -5.147 1.986 1.00 0.00 H new ATOM 82 N TYR A 6 4.402 -0.672 3.412 1.00 0.00 N ATOM 83 CA TYR A 6 4.585 0.688 3.909 1.00 0.00 C ATOM 84 C TYR A 6 3.390 1.111 4.758 1.00 0.00 C ATOM 85 O TYR A 6 3.548 1.753 5.797 1.00 0.00 O ATOM 86 CB TYR A 6 4.756 1.660 2.739 1.00 0.00 C ATOM 87 CG TYR A 6 6.085 1.407 2.067 1.00 0.00 C ATOM 88 CD1 TYR A 6 7.267 1.855 2.668 1.00 0.00 C ATOM 89 CD2 TYR A 6 6.136 0.722 0.845 1.00 0.00 C ATOM 90 CE1 TYR A 6 8.500 1.622 2.049 1.00 0.00 C ATOM 91 CE2 TYR A 6 7.370 0.490 0.225 1.00 0.00 C ATOM 92 CZ TYR A 6 8.552 0.940 0.827 1.00 0.00 C ATOM 93 OH TYR A 6 9.769 0.708 0.219 1.00 0.00 O ATOM 0 H TYR A 6 4.271 -0.744 2.403 1.00 0.00 H new ATOM 0 HA TYR A 6 5.483 0.710 4.527 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.944 1.532 2.023 1.00 0.00 H new ATOM 0 HB3 TYR A 6 4.706 2.689 3.096 1.00 0.00 H new ATOM 0 HD1 TYR A 6 7.227 2.381 3.610 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.225 0.374 0.382 1.00 0.00 H new ATOM 0 HE1 TYR A 6 9.411 1.968 2.514 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.410 -0.036 -0.717 1.00 0.00 H new ATOM 0 HH TYR A 6 9.628 0.222 -0.620 1.00 0.00 H new ATOM 103 N GLY A 7 2.193 0.747 4.305 1.00 0.00 N ATOM 104 CA GLY A 7 0.963 1.090 5.021 1.00 0.00 C ATOM 105 C GLY A 7 0.561 -0.026 5.981 1.00 0.00 C ATOM 106 O GLY A 7 -0.574 -0.069 6.457 1.00 0.00 O ATOM 0 H GLY A 7 2.047 0.215 3.447 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.107 2.017 5.575 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.159 1.267 4.306 1.00 0.00 H new ATOM 110 N ALA A 8 1.497 -0.927 6.259 1.00 0.00 N ATOM 111 CA ALA A 8 1.226 -2.042 7.161 1.00 0.00 C ATOM 112 C ALA A 8 0.813 -1.535 8.539 1.00 0.00 C ATOM 113 O ALA A 8 0.079 -2.209 9.261 1.00 0.00 O ATOM 114 CB ALA A 8 2.470 -2.921 7.294 1.00 0.00 C ATOM 0 H ALA A 8 2.443 -0.909 5.877 1.00 0.00 H new ATOM 0 HA ALA A 8 0.408 -2.628 6.743 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.259 -3.751 7.969 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.746 -3.311 6.314 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.293 -2.329 7.694 1.00 0.00 H new ATOM 120 N GLY A 9 1.289 -0.346 8.899 1.00 0.00 N ATOM 121 CA GLY A 9 0.959 0.235 10.198 1.00 0.00 C ATOM 122 C GLY A 9 1.140 1.748 10.183 1.00 0.00 C ATOM 123 O GLY A 9 0.607 2.432 9.310 1.00 0.00 O ATOM 0 H GLY A 9 1.898 0.229 8.317 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.071 -0.009 10.458 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.594 -0.203 10.968 1.00 0.00 H new ATOM 127 N VAL A 10 1.886 2.259 11.164 1.00 0.00 N ATOM 128 CA VAL A 10 2.135 3.695 11.276 1.00 0.00 C ATOM 129 C VAL A 10 0.839 4.455 11.549 1.00 0.00 C ATOM 130 O VAL A 10 0.856 5.646 11.859 1.00 0.00 O ATOM 131 CB VAL A 10 2.783 4.216 9.989 1.00 0.00 C ATOM 132 CG1 VAL A 10 3.314 5.636 10.209 1.00 0.00 C ATOM 133 CG2 VAL A 10 3.943 3.298 9.597 1.00 0.00 C ATOM 0 H VAL A 10 2.328 1.698 11.892 1.00 0.00 H new ATOM 0 HA VAL A 10 2.812 3.859 12.114 1.00 0.00 H new ATOM 0 HB VAL A 10 2.038 4.230 9.194 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.773 5.999 9.290 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.490 6.293 10.488 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.057 5.627 11.007 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.406 3.667 8.681 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.683 3.285 10.397 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.568 2.288 9.433 1.00 0.00 H new ATOM 143 N ALA A 11 -0.285 3.756 11.444 1.00 0.00 N ATOM 144 CA ALA A 11 -1.584 4.370 11.691 1.00 0.00 C ATOM 145 C ALA A 11 -2.646 3.292 11.874 1.00 0.00 C ATOM 146 O ALA A 11 -3.524 3.407 12.729 1.00 0.00 O ATOM 147 CB ALA A 11 -1.969 5.273 10.516 1.00 0.00 C ATOM 0 H ALA A 11 -0.324 2.769 11.191 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.520 4.969 12.599 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.941 5.727 10.709 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.220 6.056 10.398 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.021 4.680 9.603 1.00 0.00 H new ATOM 153 N SER A 12 -2.554 2.246 11.061 1.00 0.00 N ATOM 154 CA SER A 12 -3.506 1.145 11.130 1.00 0.00 C ATOM 155 C SER A 12 -3.110 0.167 12.229 1.00 0.00 C ATOM 156 O SER A 12 -3.714 -0.897 12.369 1.00 0.00 O ATOM 157 CB SER A 12 -3.554 0.413 9.789 1.00 0.00 C ATOM 158 OG SER A 12 -4.360 -0.750 9.919 1.00 0.00 O ATOM 0 H SER A 12 -1.832 2.138 10.349 1.00 0.00 H new ATOM 0 HA SER A 12 -4.491 1.553 11.357 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.961 1.068 9.018 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.547 0.139 9.475 1.00 0.00 H new ATOM 0 HG SER A 12 -4.457 -0.977 10.868 1.00 0.00 H new ATOM 164 N LEU A 13 -2.086 0.525 13.008 1.00 0.00 N ATOM 165 CA LEU A 13 -1.615 -0.345 14.093 1.00 0.00 C ATOM 166 C LEU A 13 -1.342 0.461 15.375 1.00 0.00 C ATOM 167 O LEU A 13 -1.812 0.084 16.445 1.00 0.00 O ATOM 168 CB LEU A 13 -0.340 -1.109 13.634 1.00 0.00 C ATOM 169 CG LEU A 13 -0.568 -2.633 13.646 1.00 0.00 C ATOM 170 CD1 LEU A 13 0.571 -3.322 12.895 1.00 0.00 C ATOM 171 CD2 LEU A 13 -0.600 -3.142 15.091 1.00 0.00 C ATOM 0 H LEU A 13 -1.571 1.400 12.911 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.397 -1.068 14.325 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.063 -0.788 12.630 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.493 -0.858 14.290 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.519 -2.858 13.162 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.412 -4.400 12.902 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.596 -2.966 11.865 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.519 -3.092 13.381 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.761 -4.220 15.094 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.349 -2.916 15.577 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.410 -2.653 15.631 1.00 0.00 H new ATOM 183 N PRO A 14 -0.600 1.541 15.308 1.00 0.00 N ATOM 184 CA PRO A 14 -0.287 2.362 16.519 1.00 0.00 C ATOM 185 C PRO A 14 -1.528 3.079 17.061 1.00 0.00 C ATOM 186 O PRO A 14 -1.997 2.793 18.163 1.00 0.00 O ATOM 187 CB PRO A 14 0.769 3.377 16.018 1.00 0.00 C ATOM 188 CG PRO A 14 1.219 2.863 14.682 1.00 0.00 C ATOM 189 CD PRO A 14 0.025 2.111 14.107 1.00 0.00 C ATOM 0 HA PRO A 14 0.071 1.751 17.347 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.342 4.376 15.930 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.606 3.448 16.713 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.518 3.682 14.028 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.083 2.206 14.786 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.654 2.775 13.573 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.333 1.337 13.404 1.00 0.00 H new ATOM 197 N LEU A 15 -2.048 4.011 16.270 1.00 0.00 N ATOM 198 CA LEU A 15 -3.230 4.771 16.659 1.00 0.00 C ATOM 199 C LEU A 15 -4.450 3.860 16.750 1.00 0.00 C ATOM 200 O LEU A 15 -5.288 4.009 17.638 1.00 0.00 O ATOM 201 CB LEU A 15 -3.496 5.883 15.640 1.00 0.00 C ATOM 202 CG LEU A 15 -2.383 6.939 15.707 1.00 0.00 C ATOM 203 CD1 LEU A 15 -2.530 7.898 14.521 1.00 0.00 C ATOM 204 CD2 LEU A 15 -2.463 7.736 17.027 1.00 0.00 C ATOM 0 H LEU A 15 -1.670 4.258 15.356 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.047 5.212 17.639 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.548 5.462 14.636 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.461 6.348 15.841 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.417 6.436 15.666 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.743 8.651 14.562 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.449 7.339 13.589 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.503 8.387 14.567 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.665 8.478 17.053 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.428 8.238 17.091 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.352 7.055 17.871 1.00 0.00 H new ATOM 216 N LEU A 16 -4.546 2.925 15.810 1.00 0.00 N ATOM 217 CA LEU A 16 -5.671 1.999 15.772 1.00 0.00 C ATOM 218 C LEU A 16 -5.720 1.159 17.045 1.00 0.00 C ATOM 219 O LEU A 16 -6.793 0.924 17.602 1.00 0.00 O ATOM 220 CB LEU A 16 -5.545 1.086 14.547 1.00 0.00 C ATOM 221 CG LEU A 16 -6.750 0.136 14.451 1.00 0.00 C ATOM 222 CD1 LEU A 16 -8.056 0.941 14.319 1.00 0.00 C ATOM 223 CD2 LEU A 16 -6.573 -0.765 13.225 1.00 0.00 C ATOM 0 H LEU A 16 -3.861 2.789 15.067 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.595 2.573 15.703 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.479 1.690 13.642 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.624 0.507 14.612 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.806 -0.470 15.355 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.901 0.255 14.252 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -8.178 1.583 15.192 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.015 1.556 13.420 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.422 -1.444 13.147 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.516 -0.150 12.327 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.655 -1.343 13.328 1.00 0.00 H new ATOM 235 N ASN A 17 -4.557 0.708 17.503 1.00 0.00 N ATOM 236 CA ASN A 17 -4.491 -0.103 18.713 1.00 0.00 C ATOM 237 C ASN A 17 -5.005 0.686 19.913 1.00 0.00 C ATOM 238 O ASN A 17 -5.725 0.150 20.758 1.00 0.00 O ATOM 239 CB ASN A 17 -3.051 -0.545 18.971 1.00 0.00 C ATOM 240 CG ASN A 17 -2.963 -1.303 20.292 1.00 0.00 C ATOM 241 OD1 ASN A 17 -2.621 -0.721 21.322 1.00 0.00 O ATOM 242 ND2 ASN A 17 -3.255 -2.575 20.323 1.00 0.00 N ATOM 0 H ASN A 17 -3.656 0.888 17.060 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.119 -0.983 18.572 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.706 -1.180 18.155 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.395 0.325 18.998 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.200 -3.090 21.202 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.538 -3.054 19.468 1.00 0.00 H new ATOM 249 N VAL A 18 -4.638 1.961 19.980 1.00 0.00 N ATOM 250 CA VAL A 18 -5.076 2.812 21.080 1.00 0.00 C ATOM 251 C VAL A 18 -6.594 2.952 21.060 1.00 0.00 C ATOM 252 O VAL A 18 -7.255 2.819 22.089 1.00 0.00 O ATOM 253 CB VAL A 18 -4.423 4.194 20.965 1.00 0.00 C ATOM 254 CG1 VAL A 18 -5.025 5.143 22.004 1.00 0.00 C ATOM 255 CG2 VAL A 18 -2.916 4.066 21.209 1.00 0.00 C ATOM 0 H VAL A 18 -4.044 2.425 19.293 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.775 2.354 22.022 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.603 4.593 19.967 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.556 6.123 21.916 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.097 5.237 21.833 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.851 4.746 23.004 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.450 5.048 21.128 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.742 3.663 22.207 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.483 3.396 20.466 1.00 0.00 H new ATOM 265 N ILE A 19 -7.138 3.210 19.876 1.00 0.00 N ATOM 266 CA ILE A 19 -8.579 3.355 19.726 1.00 0.00 C ATOM 267 C ILE A 19 -9.267 2.036 20.056 1.00 0.00 C ATOM 268 O ILE A 19 -10.287 2.007 20.744 1.00 0.00 O ATOM 269 CB ILE A 19 -8.916 3.771 18.291 1.00 0.00 C ATOM 270 CG1 ILE A 19 -8.388 5.185 18.042 1.00 0.00 C ATOM 271 CG2 ILE A 19 -10.434 3.752 18.090 1.00 0.00 C ATOM 272 CD1 ILE A 19 -8.471 5.507 16.548 1.00 0.00 C ATOM 0 H ILE A 19 -6.607 3.322 19.013 1.00 0.00 H new ATOM 0 HA ILE A 19 -8.932 4.125 20.412 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.453 3.075 17.592 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.971 5.908 18.613 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.356 5.265 18.385 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.669 4.049 17.068 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.813 2.746 18.272 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -10.902 4.448 18.787 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.095 6.515 16.372 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.869 4.792 15.988 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -9.508 5.444 16.219 1.00 0.00 H new ATOM 284 N ALA A 20 -8.693 0.945 19.560 1.00 0.00 N ATOM 285 CA ALA A 20 -9.249 -0.380 19.804 1.00 0.00 C ATOM 286 C ALA A 20 -9.040 -0.789 21.259 1.00 0.00 C ATOM 287 O ALA A 20 -9.873 -1.487 21.837 1.00 0.00 O ATOM 288 CB ALA A 20 -8.584 -1.404 18.883 1.00 0.00 C ATOM 0 H ALA A 20 -7.847 0.952 18.990 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.319 -0.348 19.598 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.005 -2.391 19.072 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.760 -1.127 17.844 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.511 -1.424 19.076 1.00 0.00 H new HETATM 294 N NH2 A 21 -7.968 -0.396 21.891 1.00 0.00 N TER 297 NH2 A 21