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 -56:sc= 0.308 USER MOD Single : A 17 ASN : amide:sc= -2.31! C(o=-2.3!,f=-2.8!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 2.899 -8.154 2.339 1.00 0.00 C HETATM 2 O ACE A 0 2.221 -9.180 2.394 1.00 0.00 O HETATM 3 CH3 ACE A 0 2.942 -7.313 1.068 1.00 0.00 C HETATM 0 H1 ACE A 0 2.579 -6.308 1.284 1.00 0.00 H new HETATM 0 H2 ACE A 0 3.968 -7.257 0.703 1.00 0.00 H new HETATM 0 H3 ACE A 0 2.310 -7.771 0.307 1.00 0.00 H new ATOM 7 N LEU A 1 3.629 -7.713 3.359 1.00 0.00 N ATOM 8 CA LEU A 1 3.665 -8.436 4.626 1.00 0.00 C ATOM 9 C LEU A 1 2.281 -8.462 5.265 1.00 0.00 C ATOM 10 O LEU A 1 1.848 -9.487 5.790 1.00 0.00 O ATOM 11 CB LEU A 1 4.657 -7.766 5.582 1.00 0.00 C ATOM 12 CG LEU A 1 6.094 -7.962 5.067 1.00 0.00 C ATOM 13 CD1 LEU A 1 7.052 -7.075 5.872 1.00 0.00 C ATOM 14 CD2 LEU A 1 6.521 -9.440 5.201 1.00 0.00 C ATOM 0 H LEU A 1 4.198 -6.867 3.334 1.00 0.00 H new ATOM 0 HA LEU A 1 3.984 -9.460 4.430 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.433 -6.703 5.666 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.558 -8.192 6.580 1.00 0.00 H new ATOM 0 HG LEU A 1 6.130 -7.682 4.014 1.00 0.00 H new ATOM 0 HD11 LEU A 1 8.070 -7.214 5.507 1.00 0.00 H new ATOM 0 HD12 LEU A 1 6.764 -6.030 5.756 1.00 0.00 H new ATOM 0 HD13 LEU A 1 7.004 -7.350 6.926 1.00 0.00 H new ATOM 0 HD21 LEU A 1 7.540 -9.559 4.832 1.00 0.00 H new ATOM 0 HD22 LEU A 1 6.477 -9.738 6.249 1.00 0.00 H new ATOM 0 HD23 LEU A 1 5.848 -10.068 4.617 1.00 0.00 H new ATOM 26 N GLY A 2 1.588 -7.330 5.211 1.00 0.00 N ATOM 27 CA GLY A 2 0.251 -7.237 5.785 1.00 0.00 C ATOM 28 C GLY A 2 -0.253 -5.798 5.776 1.00 0.00 C ATOM 29 O GLY A 2 -0.362 -5.162 6.824 1.00 0.00 O ATOM 0 H GLY A 2 1.927 -6.470 4.779 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.435 -7.869 5.221 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.264 -7.614 6.808 1.00 0.00 H new ATOM 33 N LEU A 3 -0.562 -5.292 4.585 1.00 0.00 N ATOM 34 CA LEU A 3 -1.058 -3.927 4.454 1.00 0.00 C ATOM 35 C LEU A 3 -0.098 -2.953 5.136 1.00 0.00 C ATOM 36 O LEU A 3 -0.400 -1.769 5.288 1.00 0.00 O ATOM 37 CB LEU A 3 -2.443 -3.812 5.093 1.00 0.00 C ATOM 38 CG LEU A 3 -3.391 -4.842 4.467 1.00 0.00 C ATOM 39 CD1 LEU A 3 -4.752 -4.766 5.164 1.00 0.00 C ATOM 40 CD2 LEU A 3 -3.563 -4.558 2.964 1.00 0.00 C ATOM 0 H LEU A 3 -0.479 -5.802 3.705 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.128 -3.679 3.395 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.372 -3.976 6.168 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.838 -2.806 4.949 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.970 -5.840 4.591 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.429 -5.497 4.721 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.630 -4.981 6.226 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.168 -3.766 5.042 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.238 -5.295 2.529 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.979 -3.560 2.828 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.594 -4.617 2.469 1.00 0.00 H new ATOM 52 N LEU A 4 1.057 -3.469 5.545 1.00 0.00 N ATOM 53 CA LEU A 4 2.064 -2.654 6.214 1.00 0.00 C ATOM 54 C LEU A 4 2.569 -1.552 5.285 1.00 0.00 C ATOM 55 O LEU A 4 2.814 -0.427 5.719 1.00 0.00 O ATOM 56 CB LEU A 4 3.235 -3.536 6.664 1.00 0.00 C ATOM 57 CG LEU A 4 4.281 -2.703 7.426 1.00 0.00 C ATOM 58 CD1 LEU A 4 3.669 -2.129 8.716 1.00 0.00 C ATOM 59 CD2 LEU A 4 5.472 -3.604 7.775 1.00 0.00 C ATOM 0 H LEU A 4 1.318 -4.448 5.425 1.00 0.00 H new ATOM 0 HA LEU A 4 1.608 -2.188 7.088 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.867 -4.340 7.302 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.698 -4.005 5.796 1.00 0.00 H new ATOM 0 HG LEU A 4 4.611 -1.874 6.800 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.420 -1.542 9.245 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.821 -1.492 8.464 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.332 -2.946 9.354 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.220 -3.025 8.316 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.132 -4.430 8.399 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.911 -3.998 6.858 1.00 0.00 H new ATOM 71 N SER A 5 2.735 -1.885 4.009 1.00 0.00 N ATOM 72 CA SER A 5 3.228 -0.910 3.042 1.00 0.00 C ATOM 73 C SER A 5 2.363 0.346 3.057 1.00 0.00 C ATOM 74 O SER A 5 2.881 1.462 3.078 1.00 0.00 O ATOM 75 CB SER A 5 3.224 -1.519 1.641 1.00 0.00 C ATOM 76 OG SER A 5 4.096 -2.642 1.615 1.00 0.00 O ATOM 0 H SER A 5 2.539 -2.809 3.624 1.00 0.00 H new ATOM 0 HA SER A 5 4.247 -0.637 3.316 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.214 -1.822 1.366 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.545 -0.778 0.909 1.00 0.00 H new ATOM 0 HG SER A 5 4.095 -3.036 0.718 1.00 0.00 H new ATOM 82 N TYR A 6 1.046 0.162 3.066 1.00 0.00 N ATOM 83 CA TYR A 6 0.134 1.299 3.102 1.00 0.00 C ATOM 84 C TYR A 6 0.293 2.054 4.418 1.00 0.00 C ATOM 85 O TYR A 6 0.311 3.284 4.445 1.00 0.00 O ATOM 86 CB TYR A 6 -1.312 0.819 2.951 1.00 0.00 C ATOM 87 CG TYR A 6 -1.545 0.367 1.529 1.00 0.00 C ATOM 88 CD1 TYR A 6 -1.883 1.305 0.546 1.00 0.00 C ATOM 89 CD2 TYR A 6 -1.419 -0.986 1.192 1.00 0.00 C ATOM 90 CE1 TYR A 6 -2.095 0.892 -0.774 1.00 0.00 C ATOM 91 CE2 TYR A 6 -1.633 -1.401 -0.129 1.00 0.00 C ATOM 92 CZ TYR A 6 -1.971 -0.462 -1.112 1.00 0.00 C ATOM 93 OH TYR A 6 -2.180 -0.871 -2.414 1.00 0.00 O ATOM 0 H TYR A 6 0.592 -0.751 3.049 1.00 0.00 H new ATOM 0 HA TYR A 6 0.374 1.968 2.276 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.508 -0.001 3.642 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.002 1.623 3.206 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -1.980 2.348 0.807 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.157 -1.709 1.950 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.354 1.617 -1.532 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.537 -2.445 -0.389 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.053 -1.841 -2.477 1.00 0.00 H new ATOM 103 N GLY A 7 0.414 1.301 5.506 1.00 0.00 N ATOM 104 CA GLY A 7 0.580 1.894 6.829 1.00 0.00 C ATOM 105 C GLY A 7 1.985 2.460 6.994 1.00 0.00 C ATOM 106 O GLY A 7 2.348 2.953 8.061 1.00 0.00 O ATOM 0 H GLY A 7 0.400 0.281 5.499 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.155 2.686 6.973 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.393 1.142 7.596 1.00 0.00 H new ATOM 110 N ALA A 8 2.772 2.379 5.928 1.00 0.00 N ATOM 111 CA ALA A 8 4.143 2.877 5.957 1.00 0.00 C ATOM 112 C ALA A 8 4.174 4.401 6.008 1.00 0.00 C ATOM 113 O ALA A 8 5.237 4.998 6.174 1.00 0.00 O ATOM 114 CB ALA A 8 4.896 2.393 4.717 1.00 0.00 C ATOM 0 H ALA A 8 2.487 1.975 5.036 1.00 0.00 H new ATOM 0 HA ALA A 8 4.624 2.492 6.856 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.919 2.768 4.743 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.909 1.303 4.701 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.397 2.763 3.821 1.00 0.00 H new ATOM 120 N GLY A 9 3.007 5.032 5.864 1.00 0.00 N ATOM 121 CA GLY A 9 2.931 6.493 5.894 1.00 0.00 C ATOM 122 C GLY A 9 1.668 6.965 6.598 1.00 0.00 C ATOM 123 O GLY A 9 1.676 7.981 7.292 1.00 0.00 O ATOM 0 H GLY A 9 2.113 4.561 5.727 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.806 6.895 6.404 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.949 6.882 4.876 1.00 0.00 H new ATOM 127 N VAL A 10 0.580 6.222 6.420 1.00 0.00 N ATOM 128 CA VAL A 10 -0.677 6.592 7.053 1.00 0.00 C ATOM 129 C VAL A 10 -0.516 6.577 8.567 1.00 0.00 C ATOM 130 O VAL A 10 -0.870 7.542 9.241 1.00 0.00 O ATOM 131 CB VAL A 10 -1.779 5.614 6.632 1.00 0.00 C ATOM 132 CG1 VAL A 10 -3.091 5.965 7.344 1.00 0.00 C ATOM 133 CG2 VAL A 10 -1.974 5.704 5.115 1.00 0.00 C ATOM 0 H VAL A 10 0.544 5.375 5.853 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.956 7.597 6.736 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.490 4.600 6.907 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.869 5.265 7.039 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.948 5.901 8.423 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.390 6.979 7.077 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.757 5.011 4.807 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.262 6.720 4.845 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.042 5.445 4.612 1.00 0.00 H new ATOM 143 N ALA A 11 0.050 5.480 9.084 1.00 0.00 N ATOM 144 CA ALA A 11 0.290 5.327 10.524 1.00 0.00 C ATOM 145 C ALA A 11 -0.794 6.017 11.346 1.00 0.00 C ATOM 146 O ALA A 11 -0.557 6.437 12.479 1.00 0.00 O ATOM 147 CB ALA A 11 1.653 5.909 10.895 1.00 0.00 C ATOM 0 H ALA A 11 0.351 4.682 8.524 1.00 0.00 H new ATOM 0 HA ALA A 11 0.270 4.261 10.751 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.820 5.790 11.965 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.434 5.385 10.345 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.678 6.968 10.639 1.00 0.00 H new ATOM 153 N SER A 12 -1.981 6.142 10.759 1.00 0.00 N ATOM 154 CA SER A 12 -3.109 6.796 11.427 1.00 0.00 C ATOM 155 C SER A 12 -4.305 5.860 11.481 1.00 0.00 C ATOM 156 O SER A 12 -5.450 6.290 11.330 1.00 0.00 O ATOM 157 CB SER A 12 -3.490 8.065 10.667 1.00 0.00 C ATOM 158 OG SER A 12 -4.353 8.856 11.474 1.00 0.00 O ATOM 0 H SER A 12 -2.190 5.800 9.821 1.00 0.00 H new ATOM 0 HA SER A 12 -2.814 7.053 12.444 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.595 8.631 10.409 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.984 7.807 9.731 1.00 0.00 H new ATOM 0 HG SER A 12 -5.134 8.325 11.735 1.00 0.00 H new ATOM 164 N LEU A 13 -4.038 4.580 11.700 1.00 0.00 N ATOM 165 CA LEU A 13 -5.102 3.596 11.774 1.00 0.00 C ATOM 166 C LEU A 13 -4.525 2.209 12.093 1.00 0.00 C ATOM 167 O LEU A 13 -5.002 1.534 13.006 1.00 0.00 O ATOM 168 CB LEU A 13 -5.900 3.583 10.438 1.00 0.00 C ATOM 169 CG LEU A 13 -7.367 3.982 10.661 1.00 0.00 C ATOM 170 CD1 LEU A 13 -8.014 4.300 9.314 1.00 0.00 C ATOM 171 CD2 LEU A 13 -8.119 2.821 11.319 1.00 0.00 C ATOM 0 H LEU A 13 -3.099 4.203 11.828 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.786 3.864 12.579 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.438 4.270 9.729 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.855 2.588 9.994 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.411 4.858 11.308 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.055 4.584 9.468 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.480 5.123 8.839 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.969 3.420 8.672 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.160 3.104 11.477 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.076 1.946 10.671 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.657 2.586 12.278 1.00 0.00 H new ATOM 183 N PRO A 14 -3.517 1.772 11.374 1.00 0.00 N ATOM 184 CA PRO A 14 -2.893 0.435 11.615 1.00 0.00 C ATOM 185 C PRO A 14 -2.424 0.267 13.061 1.00 0.00 C ATOM 186 O PRO A 14 -2.723 -0.738 13.705 1.00 0.00 O ATOM 187 CB PRO A 14 -1.699 0.401 10.641 1.00 0.00 C ATOM 188 CG PRO A 14 -2.036 1.397 9.577 1.00 0.00 C ATOM 189 CD PRO A 14 -2.862 2.485 10.262 1.00 0.00 C ATOM 0 HA PRO A 14 -3.601 -0.378 11.453 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.770 0.664 11.147 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.562 -0.595 10.220 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.132 1.815 9.134 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.600 0.929 8.770 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.233 3.299 10.622 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.592 2.923 9.581 1.00 0.00 H new ATOM 197 N LEU A 15 -1.687 1.254 13.561 1.00 0.00 N ATOM 198 CA LEU A 15 -1.186 1.197 14.928 1.00 0.00 C ATOM 199 C LEU A 15 -2.340 1.220 15.923 1.00 0.00 C ATOM 200 O LEU A 15 -2.351 0.463 16.894 1.00 0.00 O ATOM 201 CB LEU A 15 -0.254 2.383 15.196 1.00 0.00 C ATOM 202 CG LEU A 15 1.050 2.225 14.395 1.00 0.00 C ATOM 203 CD1 LEU A 15 1.827 3.545 14.434 1.00 0.00 C ATOM 204 CD2 LEU A 15 1.920 1.097 14.990 1.00 0.00 C ATOM 0 H LEU A 15 -1.426 2.095 13.045 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.632 0.266 15.052 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.749 3.314 14.919 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.030 2.446 16.261 1.00 0.00 H new ATOM 0 HG LEU A 15 0.803 1.967 13.365 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.752 3.439 13.868 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.221 4.337 13.994 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.061 3.799 15.468 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.838 1.001 14.410 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.168 1.336 16.024 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.369 0.157 14.957 1.00 0.00 H new ATOM 216 N LEU A 16 -3.315 2.086 15.666 1.00 0.00 N ATOM 217 CA LEU A 16 -4.475 2.196 16.539 1.00 0.00 C ATOM 218 C LEU A 16 -5.271 0.894 16.518 1.00 0.00 C ATOM 219 O LEU A 16 -5.777 0.446 17.547 1.00 0.00 O ATOM 220 CB LEU A 16 -5.369 3.366 16.093 1.00 0.00 C ATOM 221 CG LEU A 16 -4.801 4.707 16.598 1.00 0.00 C ATOM 222 CD1 LEU A 16 -4.995 4.853 18.120 1.00 0.00 C ATOM 223 CD2 LEU A 16 -3.308 4.792 16.255 1.00 0.00 C ATOM 0 H LEU A 16 -3.324 2.718 14.865 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.131 2.385 17.556 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.441 3.382 15.005 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.379 3.225 16.477 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.340 5.517 16.107 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.585 5.808 18.449 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.058 4.814 18.357 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.479 4.041 18.632 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.906 5.740 16.612 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.777 3.969 16.734 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.179 4.727 15.175 1.00 0.00 H new ATOM 235 N ASN A 17 -5.385 0.298 15.335 1.00 0.00 N ATOM 236 CA ASN A 17 -6.128 -0.946 15.182 1.00 0.00 C ATOM 237 C ASN A 17 -5.486 -2.063 16.001 1.00 0.00 C ATOM 238 O ASN A 17 -6.181 -2.853 16.641 1.00 0.00 O ATOM 239 CB ASN A 17 -6.163 -1.345 13.706 1.00 0.00 C ATOM 240 CG ASN A 17 -7.072 -0.399 12.930 1.00 0.00 C ATOM 241 OD1 ASN A 17 -7.952 0.236 13.514 1.00 0.00 O ATOM 242 ND2 ASN A 17 -6.906 -0.256 11.645 1.00 0.00 N ATOM 0 H ASN A 17 -4.974 0.655 14.473 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.144 -0.791 15.544 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.156 -1.318 13.290 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.521 -2.370 13.606 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.505 0.382 11.121 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.177 -0.782 11.163 1.00 0.00 H new ATOM 249 N VAL A 18 -4.159 -2.121 15.982 1.00 0.00 N ATOM 250 CA VAL A 18 -3.439 -3.142 16.735 1.00 0.00 C ATOM 251 C VAL A 18 -3.670 -2.945 18.230 1.00 0.00 C ATOM 252 O VAL A 18 -3.954 -3.897 18.957 1.00 0.00 O ATOM 253 CB VAL A 18 -1.941 -3.060 16.423 1.00 0.00 C ATOM 254 CG1 VAL A 18 -1.157 -3.983 17.359 1.00 0.00 C ATOM 255 CG2 VAL A 18 -1.702 -3.490 14.974 1.00 0.00 C ATOM 0 H VAL A 18 -3.564 -1.479 15.458 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.810 -4.125 16.445 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.603 -2.034 16.567 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.094 -3.917 17.129 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.324 -3.680 18.393 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.494 -5.011 17.223 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.637 -3.433 14.748 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.048 -4.515 14.837 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.251 -2.829 14.303 1.00 0.00 H new ATOM 265 N ILE A 19 -3.551 -1.700 18.676 1.00 0.00 N ATOM 266 CA ILE A 19 -3.753 -1.376 20.081 1.00 0.00 C ATOM 267 C ILE A 19 -5.199 -1.643 20.480 1.00 0.00 C ATOM 268 O ILE A 19 -5.470 -2.202 21.543 1.00 0.00 O ATOM 269 CB ILE A 19 -3.403 0.095 20.330 1.00 0.00 C ATOM 270 CG1 ILE A 19 -1.897 0.284 20.140 1.00 0.00 C ATOM 271 CG2 ILE A 19 -3.795 0.488 21.758 1.00 0.00 C ATOM 272 CD1 ILE A 19 -1.559 1.776 20.134 1.00 0.00 C ATOM 0 H ILE A 19 -3.316 -0.901 18.086 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.101 -2.006 20.687 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.947 0.726 19.628 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.354 -0.218 20.941 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.579 -0.174 19.203 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.544 1.535 21.929 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.867 0.345 21.893 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.253 -0.136 22.469 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.485 1.905 19.998 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.089 2.266 19.317 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.861 2.221 21.082 1.00 0.00 H new ATOM 284 N ALA A 20 -6.124 -1.238 19.617 1.00 0.00 N ATOM 285 CA ALA A 20 -7.544 -1.435 19.887 1.00 0.00 C ATOM 286 C ALA A 20 -7.943 -2.884 19.626 1.00 0.00 C ATOM 287 O ALA A 20 -9.085 -3.271 19.875 1.00 0.00 O ATOM 288 CB ALA A 20 -8.379 -0.505 19.006 1.00 0.00 C ATOM 0 H ALA A 20 -5.919 -0.775 18.732 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.730 -1.203 20.935 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.438 -0.659 19.215 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.115 0.531 19.218 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.181 -0.723 17.957 1.00 0.00 H new HETATM 294 N NH2 A 21 -7.065 -3.714 19.136 1.00 0.00 N TER 297 NH2 A 21