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 -28:sc= 0.136 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -34:sc= 0.0867 USER MOD Single : A 17 ASN : amide:sc= -0.0644 K(o=-0.064,f=-2.2!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -0.574 -8.085 1.016 1.00 0.00 C HETATM 2 O ACE A 0 -0.209 -9.129 0.477 1.00 0.00 O HETATM 3 CH3 ACE A 0 -0.981 -8.060 2.481 1.00 0.00 C HETATM 0 H1 ACE A 0 -0.332 -7.375 3.027 1.00 0.00 H new HETATM 0 H2 ACE A 0 -2.015 -7.725 2.566 1.00 0.00 H new HETATM 0 H3 ACE A 0 -0.888 -9.061 2.902 1.00 0.00 H new ATOM 7 N LEU A 1 -0.645 -6.922 0.377 1.00 0.00 N ATOM 8 CA LEU A 1 -0.290 -6.801 -1.030 1.00 0.00 C ATOM 9 C LEU A 1 1.198 -6.493 -1.177 1.00 0.00 C ATOM 10 O LEU A 1 1.727 -6.447 -2.287 1.00 0.00 O ATOM 11 CB LEU A 1 -1.110 -5.679 -1.677 1.00 0.00 C ATOM 12 CG LEU A 1 -2.622 -6.025 -1.644 1.00 0.00 C ATOM 13 CD1 LEU A 1 -3.273 -5.461 -0.372 1.00 0.00 C ATOM 14 CD2 LEU A 1 -3.324 -5.410 -2.862 1.00 0.00 C ATOM 0 H LEU A 1 -0.946 -6.050 0.813 1.00 0.00 H new ATOM 0 HA LEU A 1 -0.508 -7.746 -1.528 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -0.934 -4.741 -1.150 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -0.787 -5.532 -2.707 1.00 0.00 H new ATOM 0 HG LEU A 1 -2.724 -7.110 -1.658 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -4.334 -5.712 -0.364 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -2.791 -5.893 0.505 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.157 -4.377 -0.354 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -4.385 -5.657 -2.833 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -3.202 -4.327 -2.844 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -2.884 -5.809 -3.776 1.00 0.00 H new ATOM 26 N GLY A 2 1.866 -6.279 -0.044 1.00 0.00 N ATOM 27 CA GLY A 2 3.295 -5.971 -0.046 1.00 0.00 C ATOM 28 C GLY A 2 3.519 -4.466 -0.037 1.00 0.00 C ATOM 29 O GLY A 2 4.647 -3.994 0.098 1.00 0.00 O ATOM 0 H GLY A 2 1.442 -6.313 0.883 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.770 -6.420 0.826 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.766 -6.409 -0.926 1.00 0.00 H new ATOM 33 N LEU A 3 2.431 -3.724 -0.184 1.00 0.00 N ATOM 34 CA LEU A 3 2.499 -2.266 -0.196 1.00 0.00 C ATOM 35 C LEU A 3 2.436 -1.720 1.228 1.00 0.00 C ATOM 36 O LEU A 3 2.689 -0.540 1.465 1.00 0.00 O ATOM 37 CB LEU A 3 1.332 -1.697 -1.008 1.00 0.00 C ATOM 38 CG LEU A 3 1.409 -2.190 -2.460 1.00 0.00 C ATOM 39 CD1 LEU A 3 0.156 -1.725 -3.211 1.00 0.00 C ATOM 40 CD2 LEU A 3 2.663 -1.623 -3.153 1.00 0.00 C ATOM 0 H LEU A 3 1.491 -4.104 -0.297 1.00 0.00 H new ATOM 0 HA LEU A 3 3.443 -1.967 -0.652 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.385 -2.002 -0.562 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.359 -0.608 -0.984 1.00 0.00 H new ATOM 0 HG LEU A 3 1.468 -3.278 -2.467 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.202 -2.071 -4.244 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.731 -2.137 -2.729 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.105 -0.636 -3.195 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.704 -1.981 -4.182 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.619 -0.534 -3.150 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.554 -1.952 -2.619 1.00 0.00 H new ATOM 52 N LEU A 4 2.091 -2.589 2.171 1.00 0.00 N ATOM 53 CA LEU A 4 1.984 -2.194 3.572 1.00 0.00 C ATOM 54 C LEU A 4 3.334 -1.731 4.120 1.00 0.00 C ATOM 55 O LEU A 4 3.405 -0.758 4.871 1.00 0.00 O ATOM 56 CB LEU A 4 1.461 -3.375 4.401 1.00 0.00 C ATOM 57 CG LEU A 4 1.397 -3.010 5.893 1.00 0.00 C ATOM 58 CD1 LEU A 4 0.534 -1.755 6.099 1.00 0.00 C ATOM 59 CD2 LEU A 4 0.786 -4.186 6.666 1.00 0.00 C ATOM 0 H LEU A 4 1.881 -3.571 1.992 1.00 0.00 H new ATOM 0 HA LEU A 4 1.287 -1.359 3.641 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.470 -3.661 4.049 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.111 -4.239 4.261 1.00 0.00 H new ATOM 0 HG LEU A 4 2.403 -2.805 6.258 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.498 -1.509 7.160 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.967 -0.921 5.547 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.476 -1.944 5.736 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.736 -3.938 7.726 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.218 -4.385 6.292 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.406 -5.072 6.530 1.00 0.00 H new ATOM 71 N SER A 5 4.395 -2.442 3.757 1.00 0.00 N ATOM 72 CA SER A 5 5.731 -2.104 4.239 1.00 0.00 C ATOM 73 C SER A 5 6.162 -0.720 3.761 1.00 0.00 C ATOM 74 O SER A 5 7.101 -0.137 4.303 1.00 0.00 O ATOM 75 CB SER A 5 6.740 -3.146 3.756 1.00 0.00 C ATOM 76 OG SER A 5 8.010 -2.872 4.333 1.00 0.00 O ATOM 0 H SER A 5 4.359 -3.250 3.136 1.00 0.00 H new ATOM 0 HA SER A 5 5.700 -2.097 5.329 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.409 -4.146 4.035 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.810 -3.125 2.668 1.00 0.00 H new ATOM 0 HG SER A 5 8.089 -1.911 4.508 1.00 0.00 H new ATOM 82 N TYR A 6 5.480 -0.198 2.748 1.00 0.00 N ATOM 83 CA TYR A 6 5.811 1.121 2.213 1.00 0.00 C ATOM 84 C TYR A 6 5.118 2.215 3.019 1.00 0.00 C ATOM 85 O TYR A 6 5.114 3.382 2.626 1.00 0.00 O ATOM 86 CB TYR A 6 5.385 1.211 0.748 1.00 0.00 C ATOM 87 CG TYR A 6 6.262 0.307 -0.086 1.00 0.00 C ATOM 88 CD1 TYR A 6 6.092 -1.082 -0.026 1.00 0.00 C ATOM 89 CD2 TYR A 6 7.251 0.854 -0.916 1.00 0.00 C ATOM 90 CE1 TYR A 6 6.905 -1.922 -0.795 1.00 0.00 C ATOM 91 CE2 TYR A 6 8.064 0.013 -1.684 1.00 0.00 C ATOM 92 CZ TYR A 6 7.890 -1.375 -1.624 1.00 0.00 C ATOM 93 OH TYR A 6 8.692 -2.205 -2.383 1.00 0.00 O ATOM 0 H TYR A 6 4.700 -0.662 2.282 1.00 0.00 H new ATOM 0 HA TYR A 6 6.889 1.263 2.285 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.340 0.920 0.643 1.00 0.00 H new ATOM 0 HB3 TYR A 6 5.466 2.240 0.397 1.00 0.00 H new ATOM 0 HD1 TYR A 6 5.332 -1.505 0.615 1.00 0.00 H new ATOM 0 HD2 TYR A 6 7.385 1.925 -0.963 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.772 -2.993 -0.748 1.00 0.00 H new ATOM 0 HE2 TYR A 6 8.826 0.435 -2.323 1.00 0.00 H new ATOM 0 HH TYR A 6 9.323 -1.664 -2.903 1.00 0.00 H new ATOM 103 N GLY A 7 4.538 1.830 4.153 1.00 0.00 N ATOM 104 CA GLY A 7 3.851 2.788 5.011 1.00 0.00 C ATOM 105 C GLY A 7 2.459 3.106 4.477 1.00 0.00 C ATOM 106 O GLY A 7 1.976 4.230 4.614 1.00 0.00 O ATOM 0 H GLY A 7 4.530 0.869 4.496 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.773 2.385 6.021 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.436 3.705 5.078 1.00 0.00 H new ATOM 110 N ALA A 8 1.817 2.113 3.872 1.00 0.00 N ATOM 111 CA ALA A 8 0.477 2.313 3.330 1.00 0.00 C ATOM 112 C ALA A 8 -0.477 2.756 4.433 1.00 0.00 C ATOM 113 O ALA A 8 -1.641 3.060 4.176 1.00 0.00 O ATOM 114 CB ALA A 8 -0.040 1.020 2.697 1.00 0.00 C ATOM 0 H ALA A 8 2.195 1.174 3.745 1.00 0.00 H new ATOM 0 HA ALA A 8 0.528 3.089 2.566 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.041 1.185 2.297 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.628 0.718 1.890 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.076 0.234 3.452 1.00 0.00 H new ATOM 120 N GLY A 9 0.027 2.786 5.662 1.00 0.00 N ATOM 121 CA GLY A 9 -0.784 3.191 6.802 1.00 0.00 C ATOM 122 C GLY A 9 -0.014 3.003 8.102 1.00 0.00 C ATOM 123 O GLY A 9 -0.272 2.070 8.860 1.00 0.00 O ATOM 0 H GLY A 9 0.989 2.536 5.893 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.076 4.235 6.694 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.702 2.604 6.829 1.00 0.00 H new ATOM 127 N VAL A 10 0.934 3.895 8.354 1.00 0.00 N ATOM 128 CA VAL A 10 1.737 3.816 9.566 1.00 0.00 C ATOM 129 C VAL A 10 0.852 3.996 10.797 1.00 0.00 C ATOM 130 O VAL A 10 0.984 3.269 11.781 1.00 0.00 O ATOM 131 CB VAL A 10 2.826 4.890 9.536 1.00 0.00 C ATOM 132 CG1 VAL A 10 3.543 4.944 10.889 1.00 0.00 C ATOM 133 CG2 VAL A 10 3.837 4.550 8.438 1.00 0.00 C ATOM 0 H VAL A 10 1.165 4.676 7.740 1.00 0.00 H new ATOM 0 HA VAL A 10 2.208 2.834 9.617 1.00 0.00 H new ATOM 0 HB VAL A 10 2.372 5.860 9.334 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.317 5.711 10.860 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.824 5.183 11.672 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.999 3.976 11.098 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.616 5.312 8.412 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.286 3.579 8.645 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.330 4.517 7.474 1.00 0.00 H new ATOM 143 N ALA A 11 -0.050 4.970 10.732 1.00 0.00 N ATOM 144 CA ALA A 11 -0.954 5.240 11.843 1.00 0.00 C ATOM 145 C ALA A 11 -1.972 4.113 11.995 1.00 0.00 C ATOM 146 O ALA A 11 -2.679 4.030 12.999 1.00 0.00 O ATOM 147 CB ALA A 11 -1.687 6.562 11.606 1.00 0.00 C ATOM 0 H ALA A 11 -0.174 5.582 9.926 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.365 5.307 12.758 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.361 6.759 12.440 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.961 7.371 11.528 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.261 6.499 10.682 1.00 0.00 H new ATOM 153 N SER A 12 -2.041 3.248 10.987 1.00 0.00 N ATOM 154 CA SER A 12 -2.977 2.127 11.011 1.00 0.00 C ATOM 155 C SER A 12 -2.622 1.160 12.138 1.00 0.00 C ATOM 156 O SER A 12 -3.383 0.246 12.446 1.00 0.00 O ATOM 157 CB SER A 12 -2.944 1.382 9.676 1.00 0.00 C ATOM 158 OG SER A 12 -4.097 0.558 9.572 1.00 0.00 O ATOM 0 H SER A 12 -1.464 3.300 10.148 1.00 0.00 H new ATOM 0 HA SER A 12 -3.979 2.522 11.180 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.915 2.093 8.850 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.041 0.775 9.607 1.00 0.00 H new ATOM 0 HG SER A 12 -4.339 0.220 10.460 1.00 0.00 H new ATOM 164 N LEU A 13 -1.453 1.359 12.737 1.00 0.00 N ATOM 165 CA LEU A 13 -0.993 0.492 13.824 1.00 0.00 C ATOM 166 C LEU A 13 -1.412 1.052 15.195 1.00 0.00 C ATOM 167 O LEU A 13 -2.204 0.429 15.902 1.00 0.00 O ATOM 168 CB LEU A 13 0.545 0.333 13.741 1.00 0.00 C ATOM 169 CG LEU A 13 0.916 -0.967 13.015 1.00 0.00 C ATOM 170 CD1 LEU A 13 0.409 -0.911 11.574 1.00 0.00 C ATOM 171 CD2 LEU A 13 2.438 -1.133 13.012 1.00 0.00 C ATOM 0 H LEU A 13 -0.806 2.109 12.492 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.460 -0.487 13.715 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.976 1.185 13.215 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.970 0.329 14.745 1.00 0.00 H new ATOM 0 HG LEU A 13 0.458 -1.812 13.529 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.673 -1.835 11.059 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.675 -0.792 11.574 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.866 -0.066 11.060 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.702 -2.056 12.496 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.895 -0.287 12.499 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.802 -1.174 14.039 1.00 0.00 H new ATOM 183 N PRO A 14 -0.891 2.188 15.594 1.00 0.00 N ATOM 184 CA PRO A 14 -1.219 2.802 16.924 1.00 0.00 C ATOM 185 C PRO A 14 -2.711 3.100 17.106 1.00 0.00 C ATOM 186 O PRO A 14 -3.240 2.969 18.208 1.00 0.00 O ATOM 187 CB PRO A 14 -0.384 4.099 16.945 1.00 0.00 C ATOM 188 CG PRO A 14 -0.069 4.384 15.512 1.00 0.00 C ATOM 189 CD PRO A 14 0.060 3.022 14.842 1.00 0.00 C ATOM 0 HA PRO A 14 -0.986 2.121 17.743 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.942 4.919 17.396 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.526 3.972 17.531 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.858 4.976 15.048 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.855 4.955 15.420 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.194 3.068 13.783 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.077 2.634 14.909 1.00 0.00 H new ATOM 197 N LEU A 15 -3.381 3.507 16.035 1.00 0.00 N ATOM 198 CA LEU A 15 -4.804 3.823 16.133 1.00 0.00 C ATOM 199 C LEU A 15 -5.591 2.583 16.539 1.00 0.00 C ATOM 200 O LEU A 15 -6.467 2.643 17.400 1.00 0.00 O ATOM 201 CB LEU A 15 -5.321 4.340 14.787 1.00 0.00 C ATOM 202 CG LEU A 15 -4.728 5.726 14.488 1.00 0.00 C ATOM 203 CD1 LEU A 15 -5.031 6.097 13.031 1.00 0.00 C ATOM 204 CD2 LEU A 15 -5.335 6.791 15.428 1.00 0.00 C ATOM 0 H LEU A 15 -2.975 3.625 15.107 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.938 4.595 16.891 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.052 3.642 13.994 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.409 4.398 14.805 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.651 5.693 14.650 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.613 7.080 12.811 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.585 5.356 12.367 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.110 6.119 12.878 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.903 7.766 15.201 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.415 6.830 15.284 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.116 6.529 16.463 1.00 0.00 H new ATOM 216 N LEU A 16 -5.261 1.459 15.921 1.00 0.00 N ATOM 217 CA LEU A 16 -5.931 0.201 16.231 1.00 0.00 C ATOM 218 C LEU A 16 -5.607 -0.235 17.657 1.00 0.00 C ATOM 219 O LEU A 16 -6.467 -0.751 18.370 1.00 0.00 O ATOM 220 CB LEU A 16 -5.508 -0.882 15.225 1.00 0.00 C ATOM 221 CG LEU A 16 -6.345 -0.751 13.944 1.00 0.00 C ATOM 222 CD1 LEU A 16 -6.281 0.691 13.428 1.00 0.00 C ATOM 223 CD2 LEU A 16 -5.800 -1.708 12.875 1.00 0.00 C ATOM 0 H LEU A 16 -4.538 1.390 15.205 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.009 0.346 16.154 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.448 -0.781 14.991 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.645 -1.871 15.661 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.382 -1.006 14.163 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.876 0.779 12.519 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.675 1.367 14.187 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.246 0.954 13.211 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.394 -1.615 11.966 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.762 -1.457 12.657 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.856 -2.733 13.242 1.00 0.00 H new ATOM 235 N ASN A 17 -4.358 -0.028 18.062 1.00 0.00 N ATOM 236 CA ASN A 17 -3.929 -0.407 19.402 1.00 0.00 C ATOM 237 C ASN A 17 -4.731 0.356 20.453 1.00 0.00 C ATOM 238 O ASN A 17 -5.144 -0.213 21.463 1.00 0.00 O ATOM 239 CB ASN A 17 -2.435 -0.110 19.572 1.00 0.00 C ATOM 240 CG ASN A 17 -1.607 -1.162 18.839 1.00 0.00 C ATOM 241 OD1 ASN A 17 -2.116 -2.234 18.510 1.00 0.00 O ATOM 242 ND2 ASN A 17 -0.357 -0.917 18.560 1.00 0.00 N ATOM 0 H ASN A 17 -3.631 0.397 17.486 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.102 -1.475 19.537 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.206 0.882 19.182 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.175 -0.104 20.631 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.202 -1.614 18.068 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.062 -0.028 18.834 1.00 0.00 H new ATOM 249 N VAL A 18 -4.954 1.643 20.208 1.00 0.00 N ATOM 250 CA VAL A 18 -5.717 2.461 21.142 1.00 0.00 C ATOM 251 C VAL A 18 -7.151 1.948 21.234 1.00 0.00 C ATOM 252 O VAL A 18 -7.693 1.778 22.326 1.00 0.00 O ATOM 253 CB VAL A 18 -5.716 3.922 20.679 1.00 0.00 C ATOM 254 CG1 VAL A 18 -6.666 4.744 21.553 1.00 0.00 C ATOM 255 CG2 VAL A 18 -4.298 4.489 20.797 1.00 0.00 C ATOM 0 H VAL A 18 -4.621 2.137 19.380 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.253 2.399 22.127 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.048 3.972 19.642 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.661 5.782 21.219 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.676 4.341 21.472 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.339 4.695 22.592 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.293 5.528 20.468 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.970 4.435 21.835 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.620 3.908 20.172 1.00 0.00 H new ATOM 265 N ILE A 19 -7.753 1.692 20.076 1.00 0.00 N ATOM 266 CA ILE A 19 -9.119 1.186 20.031 1.00 0.00 C ATOM 267 C ILE A 19 -9.179 -0.200 20.663 1.00 0.00 C ATOM 268 O ILE A 19 -10.084 -0.504 21.438 1.00 0.00 O ATOM 269 CB ILE A 19 -9.599 1.110 18.575 1.00 0.00 C ATOM 270 CG1 ILE A 19 -9.709 2.523 17.972 1.00 0.00 C ATOM 271 CG2 ILE A 19 -10.958 0.405 18.505 1.00 0.00 C ATOM 272 CD1 ILE A 19 -10.682 3.406 18.773 1.00 0.00 C ATOM 0 H ILE A 19 -7.319 1.826 19.163 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.767 1.863 20.588 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.871 0.539 17.999 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.724 2.989 17.954 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -10.047 2.453 16.938 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -11.290 0.356 17.468 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.865 -0.605 18.904 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -11.687 0.962 19.093 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -10.734 4.395 18.318 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -11.673 2.952 18.769 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -10.329 3.497 19.800 1.00 0.00 H new ATOM 284 N ALA A 20 -8.200 -1.032 20.324 1.00 0.00 N ATOM 285 CA ALA A 20 -8.140 -2.388 20.858 1.00 0.00 C ATOM 286 C ALA A 20 -7.579 -2.378 22.275 1.00 0.00 C ATOM 287 O ALA A 20 -7.770 -3.333 23.029 1.00 0.00 O ATOM 288 CB ALA A 20 -7.256 -3.259 19.963 1.00 0.00 C ATOM 0 H ALA A 20 -7.441 -0.793 19.686 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.150 -2.798 20.882 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.215 -4.271 20.366 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.673 -3.287 18.956 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.250 -2.841 19.928 1.00 0.00 H new HETATM 294 N NH2 A 21 -6.895 -1.346 22.686 1.00 0.00 N TER 297 NH2 A 21