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 -23:sc= 1.13 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -10:sc= -2.38! USER MOD Single : A 17 ASN : amide:sc= -4.21! C(o=-4.2!,f=-5.7!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 3.421 -3.868 -4.348 1.00 0.00 C HETATM 2 O ACE A 0 2.768 -3.528 -3.361 1.00 0.00 O HETATM 3 CH3 ACE A 0 3.099 -3.323 -5.730 1.00 0.00 C HETATM 0 H1 ACE A 0 3.966 -2.792 -6.123 1.00 0.00 H new HETATM 0 H2 ACE A 0 2.846 -4.148 -6.396 1.00 0.00 H new HETATM 0 H3 ACE A 0 2.254 -2.638 -5.663 1.00 0.00 H new ATOM 7 N LEU A 1 4.434 -4.720 -4.291 1.00 0.00 N ATOM 8 CA LEU A 1 4.848 -5.322 -3.034 1.00 0.00 C ATOM 9 C LEU A 1 5.348 -4.253 -2.066 1.00 0.00 C ATOM 10 O LEU A 1 5.052 -4.296 -0.873 1.00 0.00 O ATOM 11 CB LEU A 1 5.958 -6.349 -3.289 1.00 0.00 C ATOM 12 CG LEU A 1 5.410 -7.552 -4.114 1.00 0.00 C ATOM 13 CD1 LEU A 1 5.808 -7.408 -5.592 1.00 0.00 C ATOM 14 CD2 LEU A 1 5.991 -8.869 -3.575 1.00 0.00 C ATOM 0 H LEU A 1 4.983 -5.009 -5.100 1.00 0.00 H new ATOM 0 HA LEU A 1 3.987 -5.821 -2.589 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.781 -5.878 -3.826 1.00 0.00 H new ATOM 0 HB3 LEU A 1 6.358 -6.704 -2.339 1.00 0.00 H new ATOM 0 HG LEU A 1 4.324 -7.562 -4.025 1.00 0.00 H new ATOM 0 HD11 LEU A 1 5.419 -8.255 -6.158 1.00 0.00 H new ATOM 0 HD12 LEU A 1 5.393 -6.483 -5.992 1.00 0.00 H new ATOM 0 HD13 LEU A 1 6.895 -7.384 -5.676 1.00 0.00 H new ATOM 0 HD21 LEU A 1 5.602 -9.704 -4.158 1.00 0.00 H new ATOM 0 HD22 LEU A 1 7.078 -8.846 -3.654 1.00 0.00 H new ATOM 0 HD23 LEU A 1 5.706 -8.992 -2.530 1.00 0.00 H new ATOM 26 N GLY A 2 6.100 -3.295 -2.591 1.00 0.00 N ATOM 27 CA GLY A 2 6.633 -2.217 -1.770 1.00 0.00 C ATOM 28 C GLY A 2 5.503 -1.361 -1.236 1.00 0.00 C ATOM 29 O GLY A 2 5.567 -0.847 -0.119 1.00 0.00 O ATOM 0 H GLY A 2 6.354 -3.242 -3.578 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.209 -2.631 -0.942 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.316 -1.605 -2.359 1.00 0.00 H new ATOM 33 N LEU A 3 4.467 -1.207 -2.047 1.00 0.00 N ATOM 34 CA LEU A 3 3.324 -0.408 -1.656 1.00 0.00 C ATOM 35 C LEU A 3 2.604 -1.046 -0.470 1.00 0.00 C ATOM 36 O LEU A 3 2.077 -0.350 0.397 1.00 0.00 O ATOM 37 CB LEU A 3 2.359 -0.234 -2.830 1.00 0.00 C ATOM 38 CG LEU A 3 3.043 0.562 -3.953 1.00 0.00 C ATOM 39 CD1 LEU A 3 2.107 0.614 -5.165 1.00 0.00 C ATOM 40 CD2 LEU A 3 3.369 1.997 -3.479 1.00 0.00 C ATOM 0 H LEU A 3 4.398 -1.624 -2.975 1.00 0.00 H new ATOM 0 HA LEU A 3 3.684 0.576 -1.356 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.045 -1.209 -3.202 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.460 0.285 -2.499 1.00 0.00 H new ATOM 0 HG LEU A 3 3.977 0.071 -4.225 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.583 1.177 -5.968 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.898 -0.400 -5.507 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.174 1.102 -4.883 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.853 2.546 -4.287 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.447 2.505 -3.196 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.037 1.953 -2.619 1.00 0.00 H new ATOM 52 N LEU A 4 2.580 -2.374 -0.433 1.00 0.00 N ATOM 53 CA LEU A 4 1.919 -3.076 0.663 1.00 0.00 C ATOM 54 C LEU A 4 2.610 -2.761 1.989 1.00 0.00 C ATOM 55 O LEU A 4 1.952 -2.576 3.012 1.00 0.00 O ATOM 56 CB LEU A 4 1.937 -4.589 0.426 1.00 0.00 C ATOM 57 CG LEU A 4 1.023 -4.954 -0.755 1.00 0.00 C ATOM 58 CD1 LEU A 4 1.203 -6.440 -1.081 1.00 0.00 C ATOM 59 CD2 LEU A 4 -0.455 -4.674 -0.402 1.00 0.00 C ATOM 0 H LEU A 4 3.003 -2.979 -1.137 1.00 0.00 H new ATOM 0 HA LEU A 4 0.884 -2.736 0.706 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.955 -4.920 0.223 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.606 -5.109 1.325 1.00 0.00 H new ATOM 0 HG LEU A 4 1.292 -4.346 -1.619 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.559 -6.710 -1.918 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.243 -6.631 -1.347 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.936 -7.039 -0.210 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.088 -4.938 -1.249 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.741 -5.270 0.464 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.580 -3.616 -0.172 1.00 0.00 H new ATOM 71 N SER A 5 3.937 -2.703 1.963 1.00 0.00 N ATOM 72 CA SER A 5 4.707 -2.411 3.168 1.00 0.00 C ATOM 73 C SER A 5 4.650 -0.921 3.495 1.00 0.00 C ATOM 74 O SER A 5 5.181 -0.475 4.512 1.00 0.00 O ATOM 75 CB SER A 5 6.163 -2.838 2.975 1.00 0.00 C ATOM 76 OG SER A 5 6.751 -2.048 1.949 1.00 0.00 O ATOM 0 H SER A 5 4.500 -2.853 1.126 1.00 0.00 H new ATOM 0 HA SER A 5 4.272 -2.969 3.997 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.716 -2.716 3.906 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.213 -3.894 2.710 1.00 0.00 H new ATOM 0 HG SER A 5 6.048 -1.693 1.366 1.00 0.00 H new ATOM 82 N TYR A 6 4.002 -0.159 2.620 1.00 0.00 N ATOM 83 CA TYR A 6 3.875 1.284 2.809 1.00 0.00 C ATOM 84 C TYR A 6 3.154 1.582 4.118 1.00 0.00 C ATOM 85 O TYR A 6 3.584 2.428 4.900 1.00 0.00 O ATOM 86 CB TYR A 6 3.075 1.866 1.644 1.00 0.00 C ATOM 87 CG TYR A 6 3.180 3.372 1.618 1.00 0.00 C ATOM 88 CD1 TYR A 6 2.468 4.147 2.541 1.00 0.00 C ATOM 89 CD2 TYR A 6 3.985 3.994 0.656 1.00 0.00 C ATOM 90 CE1 TYR A 6 2.566 5.544 2.502 1.00 0.00 C ATOM 91 CE2 TYR A 6 4.081 5.385 0.614 1.00 0.00 C ATOM 92 CZ TYR A 6 3.370 6.164 1.537 1.00 0.00 C ATOM 93 OH TYR A 6 3.464 7.540 1.497 1.00 0.00 O ATOM 0 H TYR A 6 3.557 -0.515 1.774 1.00 0.00 H new ATOM 0 HA TYR A 6 4.868 1.733 2.845 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.443 1.455 0.704 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.029 1.572 1.733 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.844 3.669 3.282 1.00 0.00 H new ATOM 0 HD2 TYR A 6 4.533 3.395 -0.056 1.00 0.00 H new ATOM 0 HE1 TYR A 6 2.021 6.143 3.216 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.703 5.861 -0.129 1.00 0.00 H new ATOM 0 HH TYR A 6 4.063 7.806 0.769 1.00 0.00 H new ATOM 103 N GLY A 7 2.048 0.879 4.344 1.00 0.00 N ATOM 104 CA GLY A 7 1.260 1.069 5.556 1.00 0.00 C ATOM 105 C GLY A 7 -0.122 0.444 5.401 1.00 0.00 C ATOM 106 O GLY A 7 -1.139 1.133 5.480 1.00 0.00 O ATOM 0 H GLY A 7 1.679 0.175 3.705 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.775 0.620 6.405 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.162 2.133 5.769 1.00 0.00 H new ATOM 110 N ALA A 8 -0.150 -0.865 5.175 1.00 0.00 N ATOM 111 CA ALA A 8 -1.414 -1.572 5.004 1.00 0.00 C ATOM 112 C ALA A 8 -2.257 -1.474 6.271 1.00 0.00 C ATOM 113 O ALA A 8 -3.479 -1.341 6.205 1.00 0.00 O ATOM 114 CB ALA A 8 -1.152 -3.043 4.673 1.00 0.00 C ATOM 0 H ALA A 8 0.680 -1.454 5.106 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.959 -1.109 4.182 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.102 -3.562 4.547 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.576 -3.111 3.750 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.591 -3.504 5.486 1.00 0.00 H new ATOM 120 N GLY A 9 -1.597 -1.532 7.424 1.00 0.00 N ATOM 121 CA GLY A 9 -2.305 -1.442 8.696 1.00 0.00 C ATOM 122 C GLY A 9 -1.335 -1.562 9.864 1.00 0.00 C ATOM 123 O GLY A 9 -1.706 -2.013 10.948 1.00 0.00 O ATOM 0 H GLY A 9 -0.586 -1.640 7.504 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.837 -0.492 8.755 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.054 -2.231 8.757 1.00 0.00 H new ATOM 127 N VAL A 10 -0.093 -1.155 9.635 1.00 0.00 N ATOM 128 CA VAL A 10 0.923 -1.221 10.674 1.00 0.00 C ATOM 129 C VAL A 10 0.568 -0.304 11.836 1.00 0.00 C ATOM 130 O VAL A 10 0.670 -0.692 13.001 1.00 0.00 O ATOM 131 CB VAL A 10 2.280 -0.821 10.099 1.00 0.00 C ATOM 132 CG1 VAL A 10 2.677 -1.797 8.990 1.00 0.00 C ATOM 133 CG2 VAL A 10 2.204 0.600 9.530 1.00 0.00 C ATOM 0 H VAL A 10 0.232 -0.778 8.745 1.00 0.00 H new ATOM 0 HA VAL A 10 0.971 -2.246 11.043 1.00 0.00 H new ATOM 0 HB VAL A 10 3.028 -0.851 10.892 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.646 -1.509 8.582 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.741 -2.806 9.399 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.928 -1.773 8.199 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.175 0.881 9.121 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.453 0.636 8.740 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.930 1.295 10.323 1.00 0.00 H new ATOM 143 N ALA A 11 0.137 0.912 11.514 1.00 0.00 N ATOM 144 CA ALA A 11 -0.248 1.880 12.539 1.00 0.00 C ATOM 145 C ALA A 11 -1.730 1.740 12.846 1.00 0.00 C ATOM 146 O ALA A 11 -2.274 2.448 13.693 1.00 0.00 O ATOM 147 CB ALA A 11 0.033 3.302 12.050 1.00 0.00 C ATOM 0 H ALA A 11 0.045 1.251 10.556 1.00 0.00 H new ATOM 0 HA ALA A 11 0.333 1.687 13.441 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.257 4.016 12.821 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.097 3.410 11.837 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.540 3.495 11.143 1.00 0.00 H new ATOM 153 N SER A 12 -2.379 0.823 12.136 1.00 0.00 N ATOM 154 CA SER A 12 -3.810 0.591 12.317 1.00 0.00 C ATOM 155 C SER A 12 -4.069 -0.425 13.427 1.00 0.00 C ATOM 156 O SER A 12 -5.219 -0.708 13.761 1.00 0.00 O ATOM 157 CB SER A 12 -4.423 0.083 11.012 1.00 0.00 C ATOM 158 OG SER A 12 -3.934 -1.223 10.737 1.00 0.00 O ATOM 0 H SER A 12 -1.940 0.230 11.432 1.00 0.00 H new ATOM 0 HA SER A 12 -4.271 1.537 12.600 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.510 0.067 11.090 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.172 0.757 10.193 1.00 0.00 H new ATOM 0 HG SER A 12 -3.200 -1.434 11.352 1.00 0.00 H new ATOM 164 N LEU A 13 -2.995 -0.990 13.983 1.00 0.00 N ATOM 165 CA LEU A 13 -3.119 -1.999 15.046 1.00 0.00 C ATOM 166 C LEU A 13 -2.706 -1.436 16.420 1.00 0.00 C ATOM 167 O LEU A 13 -3.443 -1.580 17.390 1.00 0.00 O ATOM 168 CB LEU A 13 -2.251 -3.236 14.680 1.00 0.00 C ATOM 169 CG LEU A 13 -3.119 -4.491 14.469 1.00 0.00 C ATOM 170 CD1 LEU A 13 -2.293 -5.565 13.759 1.00 0.00 C ATOM 171 CD2 LEU A 13 -3.581 -5.029 15.829 1.00 0.00 C ATOM 0 H LEU A 13 -2.034 -0.770 13.720 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.166 -2.293 15.123 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.683 -3.028 13.773 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.527 -3.422 15.474 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.988 -4.233 13.863 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.905 -6.454 13.608 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.958 -5.187 12.793 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.426 -5.820 14.369 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.195 -5.917 15.679 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.711 -5.287 16.433 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.166 -4.266 16.343 1.00 0.00 H new ATOM 183 N PRO A 14 -1.549 -0.834 16.537 1.00 0.00 N ATOM 184 CA PRO A 14 -1.065 -0.296 17.842 1.00 0.00 C ATOM 185 C PRO A 14 -1.630 1.085 18.188 1.00 0.00 C ATOM 186 O PRO A 14 -2.319 1.247 19.194 1.00 0.00 O ATOM 187 CB PRO A 14 0.453 -0.249 17.649 1.00 0.00 C ATOM 188 CG PRO A 14 0.654 -0.004 16.180 1.00 0.00 C ATOM 189 CD PRO A 14 -0.574 -0.590 15.458 1.00 0.00 C ATOM 0 HA PRO A 14 -1.388 -0.914 18.680 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.902 0.545 18.246 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.919 -1.184 17.960 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.750 1.062 15.976 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.571 -0.479 15.831 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.968 0.104 14.716 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.324 -1.511 14.932 1.00 0.00 H new ATOM 197 N LEU A 15 -1.315 2.077 17.364 1.00 0.00 N ATOM 198 CA LEU A 15 -1.775 3.441 17.613 1.00 0.00 C ATOM 199 C LEU A 15 -3.297 3.528 17.575 1.00 0.00 C ATOM 200 O LEU A 15 -3.909 4.200 18.405 1.00 0.00 O ATOM 201 CB LEU A 15 -1.187 4.387 16.563 1.00 0.00 C ATOM 202 CG LEU A 15 0.333 4.513 16.753 1.00 0.00 C ATOM 203 CD1 LEU A 15 0.923 5.277 15.563 1.00 0.00 C ATOM 204 CD2 LEU A 15 0.656 5.262 18.064 1.00 0.00 C ATOM 0 H LEU A 15 -0.748 1.966 16.524 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.438 3.733 18.608 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.406 4.013 15.563 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.654 5.369 16.645 1.00 0.00 H new ATOM 0 HG LEU A 15 0.769 3.516 16.810 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.002 5.371 15.690 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.712 4.735 14.641 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.476 6.270 15.510 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.737 5.341 18.181 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.221 6.261 18.029 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.239 4.714 18.909 1.00 0.00 H new ATOM 216 N LEU A 16 -3.901 2.854 16.606 1.00 0.00 N ATOM 217 CA LEU A 16 -5.351 2.872 16.468 1.00 0.00 C ATOM 218 C LEU A 16 -6.021 2.256 17.692 1.00 0.00 C ATOM 219 O LEU A 16 -7.034 2.763 18.174 1.00 0.00 O ATOM 220 CB LEU A 16 -5.757 2.106 15.204 1.00 0.00 C ATOM 221 CG LEU A 16 -7.284 2.090 15.040 1.00 0.00 C ATOM 222 CD1 LEU A 16 -7.831 3.526 14.982 1.00 0.00 C ATOM 223 CD2 LEU A 16 -7.629 1.358 13.738 1.00 0.00 C ATOM 0 H LEU A 16 -3.414 2.292 15.908 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.680 3.908 16.386 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.298 2.569 14.330 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.382 1.084 15.257 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.735 1.581 15.891 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.914 3.498 14.866 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.578 4.049 15.904 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.388 4.050 14.135 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.711 1.338 13.607 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.171 1.878 12.896 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.250 0.337 13.783 1.00 0.00 H new ATOM 235 N ASN A 17 -5.456 1.160 18.189 1.00 0.00 N ATOM 236 CA ASN A 17 -6.021 0.491 19.354 1.00 0.00 C ATOM 237 C ASN A 17 -5.984 1.410 20.573 1.00 0.00 C ATOM 238 O ASN A 17 -6.941 1.467 21.347 1.00 0.00 O ATOM 239 CB ASN A 17 -5.244 -0.800 19.649 1.00 0.00 C ATOM 240 CG ASN A 17 -5.670 -1.906 18.686 1.00 0.00 C ATOM 241 OD1 ASN A 17 -6.673 -1.772 17.987 1.00 0.00 O ATOM 242 ND2 ASN A 17 -4.965 -3.003 18.616 1.00 0.00 N ATOM 0 H ASN A 17 -4.618 0.721 17.808 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.060 0.242 19.138 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.173 -0.618 19.554 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.424 -1.114 20.677 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.246 -3.750 17.981 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.133 -3.113 19.196 1.00 0.00 H new ATOM 249 N VAL A 18 -4.882 2.136 20.738 1.00 0.00 N ATOM 250 CA VAL A 18 -4.752 3.049 21.869 1.00 0.00 C ATOM 251 C VAL A 18 -5.809 4.142 21.775 1.00 0.00 C ATOM 252 O VAL A 18 -6.484 4.458 22.755 1.00 0.00 O ATOM 253 CB VAL A 18 -3.357 3.678 21.880 1.00 0.00 C ATOM 254 CG1 VAL A 18 -3.279 4.736 22.985 1.00 0.00 C ATOM 255 CG2 VAL A 18 -2.311 2.593 22.141 1.00 0.00 C ATOM 0 H VAL A 18 -4.077 2.111 20.113 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.895 2.489 22.793 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.164 4.147 20.915 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.285 5.183 22.991 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.024 5.510 22.801 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.473 4.269 23.950 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.317 3.040 22.149 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.506 2.124 23.106 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.364 1.840 21.355 1.00 0.00 H new ATOM 265 N ILE A 19 -5.951 4.706 20.580 1.00 0.00 N ATOM 266 CA ILE A 19 -6.934 5.756 20.346 1.00 0.00 C ATOM 267 C ILE A 19 -8.341 5.207 20.544 1.00 0.00 C ATOM 268 O ILE A 19 -9.194 5.851 21.157 1.00 0.00 O ATOM 269 CB ILE A 19 -6.783 6.291 18.919 1.00 0.00 C ATOM 270 CG1 ILE A 19 -5.443 7.018 18.796 1.00 0.00 C ATOM 271 CG2 ILE A 19 -7.919 7.266 18.604 1.00 0.00 C ATOM 272 CD1 ILE A 19 -5.142 7.293 17.322 1.00 0.00 C ATOM 0 H ILE A 19 -5.399 4.454 19.760 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.767 6.566 21.056 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.821 5.459 18.216 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.474 7.955 19.352 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.648 6.414 19.233 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.804 7.642 17.587 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -8.876 6.752 18.695 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.887 8.100 19.305 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.187 7.811 17.236 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.093 6.349 16.778 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.931 7.915 16.899 1.00 0.00 H new ATOM 284 N ALA A 20 -8.575 4.011 20.014 1.00 0.00 N ATOM 285 CA ALA A 20 -9.883 3.373 20.128 1.00 0.00 C ATOM 286 C ALA A 20 -10.026 2.677 21.479 1.00 0.00 C ATOM 287 O ALA A 20 -11.031 2.014 21.736 1.00 0.00 O ATOM 288 CB ALA A 20 -10.065 2.350 19.006 1.00 0.00 C ATOM 0 H ALA A 20 -7.880 3.466 19.504 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.649 4.144 20.046 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.043 1.879 19.099 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.994 2.852 18.041 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.288 1.589 19.078 1.00 0.00 H new HETATM 294 N NH2 A 21 -9.072 2.787 22.362 1.00 0.00 N TER 297 NH2 A 21