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 -65:sc= 1.21 USER MOD Single : A 17 ASN : amide:sc= -5.43! C(o=-5.4!,f=-11!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.156 -5.149 -1.695 1.00 0.00 C HETATM 2 O ACE A 0 0.755 -5.827 -0.749 1.00 0.00 O HETATM 3 CH3 ACE A 0 0.520 -3.802 -2.016 1.00 0.00 C HETATM 0 H1 ACE A 0 1.275 -3.018 -1.951 1.00 0.00 H new HETATM 0 H2 ACE A 0 0.107 -3.826 -3.025 1.00 0.00 H new HETATM 0 H3 ACE A 0 -0.278 -3.597 -1.302 1.00 0.00 H new ATOM 7 N LEU A 1 2.149 -5.534 -2.491 1.00 0.00 N ATOM 8 CA LEU A 1 2.840 -6.806 -2.290 1.00 0.00 C ATOM 9 C LEU A 1 4.034 -6.630 -1.356 1.00 0.00 C ATOM 10 O LEU A 1 4.747 -7.589 -1.063 1.00 0.00 O ATOM 11 CB LEU A 1 3.324 -7.350 -3.635 1.00 0.00 C ATOM 12 CG LEU A 1 2.119 -7.700 -4.520 1.00 0.00 C ATOM 13 CD1 LEU A 1 2.612 -8.031 -5.932 1.00 0.00 C ATOM 14 CD2 LEU A 1 1.352 -8.908 -3.939 1.00 0.00 C ATOM 0 H LEU A 1 2.493 -4.986 -3.279 1.00 0.00 H new ATOM 0 HA LEU A 1 2.141 -7.510 -1.838 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.949 -6.609 -4.133 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.941 -8.235 -3.479 1.00 0.00 H new ATOM 0 HG LEU A 1 1.443 -6.846 -4.554 1.00 0.00 H new ATOM 0 HD11 LEU A 1 1.761 -8.280 -6.565 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.133 -7.168 -6.347 1.00 0.00 H new ATOM 0 HD13 LEU A 1 3.294 -8.880 -5.890 1.00 0.00 H new ATOM 0 HD21 LEU A 1 0.502 -9.141 -4.580 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.016 -9.771 -3.889 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.996 -8.666 -2.938 1.00 0.00 H new ATOM 26 N GLY A 2 4.250 -5.401 -0.895 1.00 0.00 N ATOM 27 CA GLY A 2 5.366 -5.124 0.001 1.00 0.00 C ATOM 28 C GLY A 2 5.169 -3.810 0.748 1.00 0.00 C ATOM 29 O GLY A 2 5.589 -3.670 1.896 1.00 0.00 O ATOM 0 H GLY A 2 3.674 -4.591 -1.124 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.470 -5.939 0.717 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.292 -5.083 -0.572 1.00 0.00 H new ATOM 33 N LEU A 3 4.531 -2.841 0.092 1.00 0.00 N ATOM 34 CA LEU A 3 4.291 -1.538 0.710 1.00 0.00 C ATOM 35 C LEU A 3 2.984 -1.543 1.498 1.00 0.00 C ATOM 36 O LEU A 3 2.662 -0.575 2.185 1.00 0.00 O ATOM 37 CB LEU A 3 4.231 -0.446 -0.363 1.00 0.00 C ATOM 38 CG LEU A 3 5.600 -0.304 -1.045 1.00 0.00 C ATOM 39 CD1 LEU A 3 5.469 0.666 -2.225 1.00 0.00 C ATOM 40 CD2 LEU A 3 6.649 0.232 -0.045 1.00 0.00 C ATOM 0 H LEU A 3 4.174 -2.932 -0.859 1.00 0.00 H new ATOM 0 HA LEU A 3 5.115 -1.333 1.394 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.471 -0.694 -1.104 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.940 0.503 0.088 1.00 0.00 H new ATOM 0 HG LEU A 3 5.928 -1.281 -1.399 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.436 0.774 -2.716 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.742 0.276 -2.937 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.136 1.638 -1.862 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.613 0.327 -0.545 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.334 1.208 0.324 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.741 -0.460 0.792 1.00 0.00 H new ATOM 52 N LEU A 4 2.233 -2.635 1.393 1.00 0.00 N ATOM 53 CA LEU A 4 0.963 -2.740 2.104 1.00 0.00 C ATOM 54 C LEU A 4 1.192 -2.695 3.613 1.00 0.00 C ATOM 55 O LEU A 4 0.457 -2.026 4.342 1.00 0.00 O ATOM 56 CB LEU A 4 0.261 -4.049 1.721 1.00 0.00 C ATOM 57 CG LEU A 4 -1.094 -4.169 2.441 1.00 0.00 C ATOM 58 CD1 LEU A 4 -2.010 -2.994 2.056 1.00 0.00 C ATOM 59 CD2 LEU A 4 -1.753 -5.493 2.035 1.00 0.00 C ATOM 0 H LEU A 4 2.477 -3.450 0.830 1.00 0.00 H new ATOM 0 HA LEU A 4 0.332 -1.897 1.822 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.110 -4.084 0.642 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.894 -4.897 1.982 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.935 -4.145 3.519 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.965 -3.092 2.573 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.537 -2.055 2.343 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.178 -3.001 0.979 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.715 -5.590 2.539 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.906 -5.508 0.956 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.108 -6.323 2.321 1.00 0.00 H new ATOM 71 N SER A 5 2.210 -3.413 4.076 1.00 0.00 N ATOM 72 CA SER A 5 2.528 -3.454 5.502 1.00 0.00 C ATOM 73 C SER A 5 3.419 -2.275 5.889 1.00 0.00 C ATOM 74 O SER A 5 3.573 -1.962 7.069 1.00 0.00 O ATOM 75 CB SER A 5 3.240 -4.770 5.830 1.00 0.00 C ATOM 76 OG SER A 5 2.278 -5.816 5.903 1.00 0.00 O ATOM 0 H SER A 5 2.828 -3.973 3.489 1.00 0.00 H new ATOM 0 HA SER A 5 1.600 -3.388 6.070 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.983 -4.996 5.065 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.773 -4.683 6.777 1.00 0.00 H new ATOM 0 HG SER A 5 2.729 -6.661 6.111 1.00 0.00 H new ATOM 82 N TYR A 6 4.006 -1.629 4.888 1.00 0.00 N ATOM 83 CA TYR A 6 4.883 -0.488 5.133 1.00 0.00 C ATOM 84 C TYR A 6 4.125 0.646 5.817 1.00 0.00 C ATOM 85 O TYR A 6 4.609 1.227 6.789 1.00 0.00 O ATOM 86 CB TYR A 6 5.479 -0.002 3.811 1.00 0.00 C ATOM 87 CG TYR A 6 6.305 1.241 4.045 1.00 0.00 C ATOM 88 CD1 TYR A 6 7.566 1.138 4.645 1.00 0.00 C ATOM 89 CD2 TYR A 6 5.815 2.494 3.660 1.00 0.00 C ATOM 90 CE1 TYR A 6 8.335 2.287 4.859 1.00 0.00 C ATOM 91 CE2 TYR A 6 6.584 3.644 3.874 1.00 0.00 C ATOM 92 CZ TYR A 6 7.844 3.540 4.474 1.00 0.00 C ATOM 93 OH TYR A 6 8.601 4.674 4.685 1.00 0.00 O ATOM 0 H TYR A 6 3.892 -1.873 3.904 1.00 0.00 H new ATOM 0 HA TYR A 6 5.687 -0.805 5.797 1.00 0.00 H new ATOM 0 HB2 TYR A 6 6.099 -0.784 3.372 1.00 0.00 H new ATOM 0 HB3 TYR A 6 4.682 0.210 3.099 1.00 0.00 H new ATOM 0 HD1 TYR A 6 7.945 0.171 4.943 1.00 0.00 H new ATOM 0 HD2 TYR A 6 4.842 2.574 3.197 1.00 0.00 H new ATOM 0 HE1 TYR A 6 9.308 2.207 5.321 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.205 4.611 3.576 1.00 0.00 H new ATOM 0 HH TYR A 6 8.113 5.459 4.358 1.00 0.00 H new ATOM 103 N GLY A 7 2.936 0.960 5.309 1.00 0.00 N ATOM 104 CA GLY A 7 2.132 2.031 5.889 1.00 0.00 C ATOM 105 C GLY A 7 1.092 2.544 4.897 1.00 0.00 C ATOM 106 O GLY A 7 0.904 3.752 4.752 1.00 0.00 O ATOM 0 H GLY A 7 2.512 0.494 4.507 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.633 1.668 6.787 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.781 2.851 6.195 1.00 0.00 H new ATOM 110 N ALA A 8 0.419 1.619 4.217 1.00 0.00 N ATOM 111 CA ALA A 8 -0.607 1.986 3.238 1.00 0.00 C ATOM 112 C ALA A 8 -1.991 1.952 3.879 1.00 0.00 C ATOM 113 O ALA A 8 -2.998 1.762 3.195 1.00 0.00 O ATOM 114 CB ALA A 8 -0.572 1.012 2.060 1.00 0.00 C ATOM 0 H ALA A 8 0.563 0.615 4.323 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.403 2.997 2.885 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.337 1.290 1.335 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.408 1.050 1.585 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.762 0.000 2.419 1.00 0.00 H new ATOM 120 N GLY A 9 -2.034 2.134 5.194 1.00 0.00 N ATOM 121 CA GLY A 9 -3.298 2.119 5.918 1.00 0.00 C ATOM 122 C GLY A 9 -3.035 1.986 7.408 1.00 0.00 C ATOM 123 O GLY A 9 -3.686 2.631 8.230 1.00 0.00 O ATOM 0 H GLY A 9 -1.212 2.293 5.777 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.853 3.035 5.718 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.916 1.290 5.573 1.00 0.00 H new ATOM 127 N VAL A 10 -2.051 1.160 7.743 1.00 0.00 N ATOM 128 CA VAL A 10 -1.678 0.962 9.134 1.00 0.00 C ATOM 129 C VAL A 10 -1.132 2.266 9.696 1.00 0.00 C ATOM 130 O VAL A 10 -1.460 2.658 10.814 1.00 0.00 O ATOM 131 CB VAL A 10 -0.620 -0.136 9.247 1.00 0.00 C ATOM 132 CG1 VAL A 10 -0.154 -0.247 10.700 1.00 0.00 C ATOM 133 CG2 VAL A 10 -1.222 -1.472 8.802 1.00 0.00 C ATOM 0 H VAL A 10 -1.502 0.621 7.074 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.557 0.657 9.702 1.00 0.00 H new ATOM 0 HB VAL A 10 0.229 0.111 8.610 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.600 -1.030 10.781 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.274 0.704 11.019 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.003 -0.494 11.337 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.468 -2.255 8.882 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.071 -1.719 9.439 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.556 -1.394 7.767 1.00 0.00 H new ATOM 143 N ALA A 11 -0.296 2.932 8.899 1.00 0.00 N ATOM 144 CA ALA A 11 0.300 4.199 9.307 1.00 0.00 C ATOM 145 C ALA A 11 1.411 3.958 10.323 1.00 0.00 C ATOM 146 O ALA A 11 2.580 4.245 10.065 1.00 0.00 O ATOM 147 CB ALA A 11 -0.777 5.117 9.908 1.00 0.00 C ATOM 0 H ALA A 11 -0.018 2.614 7.970 1.00 0.00 H new ATOM 0 HA ALA A 11 0.729 4.684 8.430 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.323 6.061 10.210 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.550 5.308 9.163 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.223 4.634 10.778 1.00 0.00 H new ATOM 153 N SER A 12 1.023 3.424 11.468 1.00 0.00 N ATOM 154 CA SER A 12 1.964 3.126 12.545 1.00 0.00 C ATOM 155 C SER A 12 1.209 2.538 13.726 1.00 0.00 C ATOM 156 O SER A 12 1.487 2.858 14.883 1.00 0.00 O ATOM 157 CB SER A 12 2.692 4.399 12.987 1.00 0.00 C ATOM 158 OG SER A 12 3.458 4.120 14.151 1.00 0.00 O ATOM 0 H SER A 12 0.055 3.184 11.681 1.00 0.00 H new ATOM 0 HA SER A 12 2.700 2.409 12.182 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.341 4.757 12.188 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.972 5.191 13.192 1.00 0.00 H new ATOM 0 HG SER A 12 2.857 3.899 14.893 1.00 0.00 H new ATOM 164 N LEU A 13 0.233 1.697 13.418 1.00 0.00 N ATOM 165 CA LEU A 13 -0.591 1.080 14.443 1.00 0.00 C ATOM 166 C LEU A 13 -1.042 2.113 15.482 1.00 0.00 C ATOM 167 O LEU A 13 -0.831 1.915 16.678 1.00 0.00 O ATOM 168 CB LEU A 13 0.199 -0.035 15.138 1.00 0.00 C ATOM 169 CG LEU A 13 -0.746 -0.927 15.971 1.00 0.00 C ATOM 170 CD1 LEU A 13 -1.333 -2.041 15.093 1.00 0.00 C ATOM 171 CD2 LEU A 13 0.032 -1.571 17.125 1.00 0.00 C ATOM 0 H LEU A 13 -0.007 1.427 12.464 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.477 0.663 13.965 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.718 -0.640 14.394 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.962 0.400 15.784 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.552 -0.306 16.363 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.998 -2.664 15.692 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.894 -1.598 14.270 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.525 -2.653 14.693 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.639 -2.200 17.710 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.841 -2.180 16.723 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.448 -0.791 17.763 1.00 0.00 H new ATOM 183 N PRO A 14 -1.658 3.204 15.069 1.00 0.00 N ATOM 184 CA PRO A 14 -2.136 4.251 16.003 1.00 0.00 C ATOM 185 C PRO A 14 -3.599 4.038 16.380 1.00 0.00 C ATOM 186 O PRO A 14 -3.946 3.943 17.558 1.00 0.00 O ATOM 187 CB PRO A 14 -1.958 5.524 15.176 1.00 0.00 C ATOM 188 CG PRO A 14 -2.243 5.104 13.757 1.00 0.00 C ATOM 189 CD PRO A 14 -1.986 3.580 13.679 1.00 0.00 C ATOM 0 HA PRO A 14 -1.602 4.264 16.953 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.643 6.307 15.502 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.948 5.922 15.275 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.273 5.336 13.485 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.600 5.640 13.059 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.864 3.045 13.317 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.167 3.347 12.998 1.00 0.00 H new ATOM 197 N LEU A 15 -4.448 3.962 15.360 1.00 0.00 N ATOM 198 CA LEU A 15 -5.875 3.757 15.563 1.00 0.00 C ATOM 199 C LEU A 15 -6.126 2.397 16.209 1.00 0.00 C ATOM 200 O LEU A 15 -6.975 2.265 17.091 1.00 0.00 O ATOM 201 CB LEU A 15 -6.606 3.835 14.215 1.00 0.00 C ATOM 202 CG LEU A 15 -6.746 5.302 13.772 1.00 0.00 C ATOM 203 CD1 LEU A 15 -7.275 5.338 12.333 1.00 0.00 C ATOM 204 CD2 LEU A 15 -7.714 6.067 14.705 1.00 0.00 C ATOM 0 H LEU A 15 -4.170 4.040 14.382 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.253 4.536 16.225 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.057 3.271 13.462 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.592 3.377 14.300 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.770 5.785 13.824 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.378 6.374 12.009 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.577 4.820 11.676 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.247 4.846 12.290 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.798 7.102 14.373 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -8.696 5.596 14.675 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.331 6.043 15.725 1.00 0.00 H new ATOM 216 N LEU A 16 -5.381 1.393 15.762 1.00 0.00 N ATOM 217 CA LEU A 16 -5.528 0.047 16.301 1.00 0.00 C ATOM 218 C LEU A 16 -5.185 0.043 17.788 1.00 0.00 C ATOM 219 O LEU A 16 -5.853 -0.611 18.588 1.00 0.00 O ATOM 220 CB LEU A 16 -4.603 -0.922 15.547 1.00 0.00 C ATOM 221 CG LEU A 16 -5.235 -1.331 14.204 1.00 0.00 C ATOM 222 CD1 LEU A 16 -6.470 -2.228 14.425 1.00 0.00 C ATOM 223 CD2 LEU A 16 -5.637 -0.069 13.429 1.00 0.00 C ATOM 0 H LEU A 16 -4.674 1.484 15.033 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.561 -0.277 16.174 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.636 -0.450 15.373 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.420 -1.808 16.155 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.503 -1.900 13.631 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.897 -2.503 13.461 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.174 -3.130 14.961 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.213 -1.686 15.010 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.085 -0.354 12.477 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.358 0.502 14.013 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.753 0.542 13.246 1.00 0.00 H new ATOM 235 N ASN A 17 -4.141 0.781 18.150 1.00 0.00 N ATOM 236 CA ASN A 17 -3.720 0.863 19.542 1.00 0.00 C ATOM 237 C ASN A 17 -4.827 1.474 20.398 1.00 0.00 C ATOM 238 O ASN A 17 -5.080 1.021 21.515 1.00 0.00 O ATOM 239 CB ASN A 17 -2.443 1.708 19.654 1.00 0.00 C ATOM 240 CG ASN A 17 -1.224 0.885 19.243 1.00 0.00 C ATOM 241 OD1 ASN A 17 -1.288 -0.344 19.202 1.00 0.00 O ATOM 242 ND2 ASN A 17 -0.111 1.493 18.937 1.00 0.00 N ATOM 0 H ASN A 17 -3.574 1.328 17.502 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.515 -0.144 19.905 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.526 2.590 19.019 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.322 2.063 20.678 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.708 0.950 18.663 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.060 2.511 18.972 1.00 0.00 H new ATOM 249 N VAL A 18 -5.490 2.495 19.867 1.00 0.00 N ATOM 250 CA VAL A 18 -6.571 3.147 20.597 1.00 0.00 C ATOM 251 C VAL A 18 -7.696 2.151 20.853 1.00 0.00 C ATOM 252 O VAL A 18 -8.210 2.050 21.967 1.00 0.00 O ATOM 253 CB VAL A 18 -7.101 4.338 19.793 1.00 0.00 C ATOM 254 CG1 VAL A 18 -8.352 4.905 20.471 1.00 0.00 C ATOM 255 CG2 VAL A 18 -6.026 5.425 19.728 1.00 0.00 C ATOM 0 H VAL A 18 -5.301 2.886 18.944 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.189 3.507 21.552 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.354 4.008 18.785 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.725 5.752 19.896 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.120 4.133 20.521 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -8.102 5.234 21.480 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.401 6.274 19.156 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.776 5.750 20.738 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.135 5.027 19.244 1.00 0.00 H new ATOM 265 N ILE A 19 -8.061 1.406 19.815 1.00 0.00 N ATOM 266 CA ILE A 19 -9.115 0.408 19.936 1.00 0.00 C ATOM 267 C ILE A 19 -8.681 -0.682 20.910 1.00 0.00 C ATOM 268 O ILE A 19 -9.459 -1.124 21.756 1.00 0.00 O ATOM 269 CB ILE A 19 -9.407 -0.209 18.565 1.00 0.00 C ATOM 270 CG1 ILE A 19 -10.031 0.852 17.657 1.00 0.00 C ATOM 271 CG2 ILE A 19 -10.382 -1.379 18.721 1.00 0.00 C ATOM 272 CD1 ILE A 19 -10.072 0.337 16.217 1.00 0.00 C ATOM 0 H ILE A 19 -7.645 1.474 18.886 1.00 0.00 H new ATOM 0 HA ILE A 19 -10.019 0.886 20.312 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.477 -0.571 18.126 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -11.039 1.089 17.998 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -9.452 1.774 17.708 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.587 -1.815 17.743 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.942 -2.136 19.370 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -11.313 -1.021 19.161 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -10.517 1.095 15.572 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -9.058 0.122 15.878 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -10.670 -0.573 16.173 1.00 0.00 H new ATOM 284 N ALA A 20 -7.430 -1.107 20.779 1.00 0.00 N ATOM 285 CA ALA A 20 -6.889 -2.146 21.648 1.00 0.00 C ATOM 286 C ALA A 20 -6.959 -1.711 23.107 1.00 0.00 C ATOM 287 O ALA A 20 -7.174 -2.536 23.995 1.00 0.00 O ATOM 288 CB ALA A 20 -5.434 -2.436 21.270 1.00 0.00 C ATOM 0 H ALA A 20 -6.774 -0.751 20.084 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.485 -3.049 21.520 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.036 -3.213 21.923 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.387 -2.773 20.235 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.841 -1.528 21.383 1.00 0.00 H new HETATM 294 N NH2 A 21 -6.792 -0.453 23.410 1.00 0.00 N TER 297 NH2 A 21