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 180:sc= -0.0193 USER MOD Single : A 17 ASN : amide:sc= -2.39! C(o=-2.4!,f=-4.8!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 6.110 -1.379 -3.027 1.00 0.00 C HETATM 2 O ACE A 0 5.702 -2.291 -3.747 1.00 0.00 O HETATM 3 CH3 ACE A 0 5.481 0.007 -3.087 1.00 0.00 C HETATM 0 H1 ACE A 0 5.074 0.265 -2.109 1.00 0.00 H new HETATM 0 H2 ACE A 0 6.238 0.738 -3.369 1.00 0.00 H new HETATM 0 H3 ACE A 0 4.680 0.011 -3.826 1.00 0.00 H new ATOM 7 N LEU A 1 7.106 -1.528 -2.163 1.00 0.00 N ATOM 8 CA LEU A 1 7.786 -2.805 -2.006 1.00 0.00 C ATOM 9 C LEU A 1 6.799 -3.856 -1.508 1.00 0.00 C ATOM 10 O LEU A 1 6.815 -5.003 -1.958 1.00 0.00 O ATOM 11 CB LEU A 1 8.936 -2.662 -1.010 1.00 0.00 C ATOM 12 CG LEU A 1 10.040 -1.767 -1.592 1.00 0.00 C ATOM 13 CD1 LEU A 1 11.018 -1.405 -0.470 1.00 0.00 C ATOM 14 CD2 LEU A 1 10.799 -2.499 -2.718 1.00 0.00 C ATOM 0 H LEU A 1 7.459 -0.783 -1.563 1.00 0.00 H new ATOM 0 HA LEU A 1 8.187 -3.118 -2.970 1.00 0.00 H new ATOM 0 HB2 LEU A 1 8.567 -2.235 -0.077 1.00 0.00 H new ATOM 0 HB3 LEU A 1 9.343 -3.644 -0.772 1.00 0.00 H new ATOM 0 HG LEU A 1 9.589 -0.867 -2.010 1.00 0.00 H new ATOM 0 HD11 LEU A 1 11.809 -0.769 -0.868 1.00 0.00 H new ATOM 0 HD12 LEU A 1 10.486 -0.873 0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 1 11.456 -2.316 -0.061 1.00 0.00 H new ATOM 0 HD21 LEU A 1 11.576 -1.847 -3.116 1.00 0.00 H new ATOM 0 HD22 LEU A 1 11.254 -3.406 -2.320 1.00 0.00 H new ATOM 0 HD23 LEU A 1 10.103 -2.762 -3.515 1.00 0.00 H new ATOM 26 N GLY A 2 5.941 -3.449 -0.580 1.00 0.00 N ATOM 27 CA GLY A 2 4.940 -4.350 -0.022 1.00 0.00 C ATOM 28 C GLY A 2 4.433 -3.823 1.312 1.00 0.00 C ATOM 29 O GLY A 2 3.238 -3.878 1.605 1.00 0.00 O ATOM 0 H GLY A 2 5.918 -2.503 -0.199 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.108 -4.455 -0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.370 -5.343 0.112 1.00 0.00 H new ATOM 33 N LEU A 3 5.354 -3.309 2.113 1.00 0.00 N ATOM 34 CA LEU A 3 5.007 -2.771 3.421 1.00 0.00 C ATOM 35 C LEU A 3 4.098 -1.558 3.279 1.00 0.00 C ATOM 36 O LEU A 3 3.169 -1.379 4.062 1.00 0.00 O ATOM 37 CB LEU A 3 6.281 -2.399 4.182 1.00 0.00 C ATOM 38 CG LEU A 3 7.084 -3.676 4.480 1.00 0.00 C ATOM 39 CD1 LEU A 3 8.437 -3.294 5.091 1.00 0.00 C ATOM 40 CD2 LEU A 3 6.305 -4.600 5.447 1.00 0.00 C ATOM 0 H LEU A 3 6.346 -3.253 1.882 1.00 0.00 H new ATOM 0 HA LEU A 3 4.468 -3.534 3.983 1.00 0.00 H new ATOM 0 HB2 LEU A 3 6.882 -1.707 3.592 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.028 -1.889 5.112 1.00 0.00 H new ATOM 0 HG LEU A 3 7.245 -4.218 3.548 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.008 -4.198 5.303 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.991 -2.671 4.388 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.275 -2.741 6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.891 -5.497 5.644 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.121 -4.074 6.384 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.354 -4.880 4.995 1.00 0.00 H new ATOM 52 N LEU A 4 4.370 -0.710 2.291 1.00 0.00 N ATOM 53 CA LEU A 4 3.549 0.479 2.096 1.00 0.00 C ATOM 54 C LEU A 4 2.110 0.083 1.772 1.00 0.00 C ATOM 55 O LEU A 4 1.163 0.656 2.312 1.00 0.00 O ATOM 56 CB LEU A 4 4.107 1.320 0.945 1.00 0.00 C ATOM 57 CG LEU A 4 5.470 1.914 1.329 1.00 0.00 C ATOM 58 CD1 LEU A 4 6.128 2.494 0.072 1.00 0.00 C ATOM 59 CD2 LEU A 4 5.301 3.028 2.383 1.00 0.00 C ATOM 0 H LEU A 4 5.136 -0.820 1.626 1.00 0.00 H new ATOM 0 HA LEU A 4 3.565 1.062 3.017 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.210 0.703 0.052 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.410 2.121 0.700 1.00 0.00 H new ATOM 0 HG LEU A 4 6.095 1.129 1.755 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.097 2.919 0.332 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.265 1.703 -0.665 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.490 3.273 -0.346 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.278 3.436 2.641 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.673 3.821 1.977 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.832 2.616 3.276 1.00 0.00 H new ATOM 71 N SER A 5 1.954 -0.903 0.893 1.00 0.00 N ATOM 72 CA SER A 5 0.625 -1.369 0.514 1.00 0.00 C ATOM 73 C SER A 5 -0.017 -2.131 1.670 1.00 0.00 C ATOM 74 O SER A 5 -1.170 -1.889 2.027 1.00 0.00 O ATOM 75 CB SER A 5 0.721 -2.280 -0.710 1.00 0.00 C ATOM 76 OG SER A 5 1.246 -1.537 -1.803 1.00 0.00 O ATOM 0 H SER A 5 2.724 -1.390 0.434 1.00 0.00 H new ATOM 0 HA SER A 5 0.008 -0.504 0.272 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.362 -3.134 -0.493 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.263 -2.676 -0.962 1.00 0.00 H new ATOM 0 HG SER A 5 1.312 -2.116 -2.591 1.00 0.00 H new ATOM 82 N TYR A 6 0.751 -3.043 2.255 1.00 0.00 N ATOM 83 CA TYR A 6 0.272 -3.834 3.383 1.00 0.00 C ATOM 84 C TYR A 6 -0.028 -2.927 4.575 1.00 0.00 C ATOM 85 O TYR A 6 -1.104 -2.997 5.166 1.00 0.00 O ATOM 86 CB TYR A 6 1.333 -4.879 3.750 1.00 0.00 C ATOM 87 CG TYR A 6 0.984 -5.547 5.060 1.00 0.00 C ATOM 88 CD1 TYR A 6 -0.066 -6.469 5.122 1.00 0.00 C ATOM 89 CD2 TYR A 6 1.721 -5.241 6.217 1.00 0.00 C ATOM 90 CE1 TYR A 6 -0.385 -7.083 6.340 1.00 0.00 C ATOM 91 CE2 TYR A 6 1.405 -5.857 7.429 1.00 0.00 C ATOM 92 CZ TYR A 6 0.351 -6.777 7.493 1.00 0.00 C ATOM 93 OH TYR A 6 0.031 -7.374 8.695 1.00 0.00 O ATOM 0 H TYR A 6 1.707 -3.253 1.968 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.651 -4.344 3.107 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.404 -5.627 2.961 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.310 -4.403 3.826 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.630 -6.707 4.232 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.532 -4.529 6.168 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.198 -7.792 6.391 1.00 0.00 H new ATOM 0 HE2 TYR A 6 1.973 -5.624 8.317 1.00 0.00 H new ATOM 0 HH TYR A 6 0.640 -7.052 9.392 1.00 0.00 H new ATOM 103 N GLY A 7 0.928 -2.067 4.900 1.00 0.00 N ATOM 104 CA GLY A 7 0.763 -1.131 6.006 1.00 0.00 C ATOM 105 C GLY A 7 -0.272 -0.066 5.665 1.00 0.00 C ATOM 106 O GLY A 7 -1.076 0.330 6.509 1.00 0.00 O ATOM 0 H GLY A 7 1.823 -1.997 4.416 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.455 -1.670 6.902 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.718 -0.657 6.232 1.00 0.00 H new ATOM 110 N ALA A 8 -0.241 0.398 4.419 1.00 0.00 N ATOM 111 CA ALA A 8 -1.175 1.422 3.973 1.00 0.00 C ATOM 112 C ALA A 8 -1.209 2.583 4.958 1.00 0.00 C ATOM 113 O ALA A 8 -2.077 3.453 4.884 1.00 0.00 O ATOM 114 CB ALA A 8 -2.573 0.822 3.830 1.00 0.00 C ATOM 0 H ALA A 8 0.417 0.083 3.706 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.842 1.798 3.005 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.267 1.593 3.496 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.549 0.014 3.099 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.901 0.431 4.793 1.00 0.00 H new ATOM 120 N GLY A 9 -0.253 2.596 5.885 1.00 0.00 N ATOM 121 CA GLY A 9 -0.174 3.661 6.885 1.00 0.00 C ATOM 122 C GLY A 9 -0.800 3.222 8.203 1.00 0.00 C ATOM 123 O GLY A 9 -0.531 3.805 9.254 1.00 0.00 O ATOM 0 H GLY A 9 0.474 1.886 5.965 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.868 3.935 7.047 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.684 4.550 6.515 1.00 0.00 H new ATOM 127 N VAL A 10 -1.635 2.194 8.137 1.00 0.00 N ATOM 128 CA VAL A 10 -2.297 1.685 9.332 1.00 0.00 C ATOM 129 C VAL A 10 -1.274 1.134 10.323 1.00 0.00 C ATOM 130 O VAL A 10 -1.363 1.388 11.523 1.00 0.00 O ATOM 131 CB VAL A 10 -3.290 0.584 8.954 1.00 0.00 C ATOM 132 CG1 VAL A 10 -4.210 0.292 10.144 1.00 0.00 C ATOM 133 CG2 VAL A 10 -4.126 1.043 7.756 1.00 0.00 C ATOM 0 H VAL A 10 -1.869 1.699 7.277 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.832 2.509 9.803 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.746 -0.323 8.690 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.917 -0.492 9.874 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.612 -0.036 10.994 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.756 1.196 10.412 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.834 0.260 7.485 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.671 1.950 8.019 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.469 1.246 6.910 1.00 0.00 H new ATOM 143 N ALA A 11 -0.309 0.374 9.812 1.00 0.00 N ATOM 144 CA ALA A 11 0.724 -0.211 10.662 1.00 0.00 C ATOM 145 C ALA A 11 0.132 -1.290 11.565 1.00 0.00 C ATOM 146 O ALA A 11 0.508 -1.412 12.728 1.00 0.00 O ATOM 147 CB ALA A 11 1.387 0.879 11.519 1.00 0.00 C ATOM 0 H ALA A 11 -0.221 0.150 8.821 1.00 0.00 H new ATOM 0 HA ALA A 11 1.477 -0.668 10.019 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.155 0.430 12.148 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.842 1.627 10.869 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.635 1.355 12.148 1.00 0.00 H new ATOM 153 N SER A 12 -0.796 -2.065 11.016 1.00 0.00 N ATOM 154 CA SER A 12 -1.444 -3.130 11.772 1.00 0.00 C ATOM 155 C SER A 12 -2.317 -2.545 12.876 1.00 0.00 C ATOM 156 O SER A 12 -2.629 -3.216 13.860 1.00 0.00 O ATOM 157 CB SER A 12 -0.395 -4.065 12.379 1.00 0.00 C ATOM 158 OG SER A 12 0.661 -4.260 11.448 1.00 0.00 O ATOM 0 H SER A 12 -1.116 -1.976 10.052 1.00 0.00 H new ATOM 0 HA SER A 12 -2.075 -3.700 11.090 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.005 -3.640 13.304 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.850 -5.022 12.635 1.00 0.00 H new ATOM 0 HG SER A 12 1.334 -4.857 11.837 1.00 0.00 H new ATOM 164 N LEU A 13 -2.702 -1.286 12.703 1.00 0.00 N ATOM 165 CA LEU A 13 -3.541 -0.607 13.683 1.00 0.00 C ATOM 166 C LEU A 13 -3.044 -0.873 15.100 1.00 0.00 C ATOM 167 O LEU A 13 -3.688 -1.585 15.869 1.00 0.00 O ATOM 168 CB LEU A 13 -4.989 -1.094 13.541 1.00 0.00 C ATOM 169 CG LEU A 13 -5.957 -0.138 14.278 1.00 0.00 C ATOM 170 CD1 LEU A 13 -6.386 0.998 13.343 1.00 0.00 C ATOM 171 CD2 LEU A 13 -7.212 -0.908 14.715 1.00 0.00 C ATOM 0 H LEU A 13 -2.448 -0.716 11.896 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.494 0.466 13.499 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.258 -1.151 12.486 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.082 -2.101 13.949 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.445 0.272 15.149 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.067 1.666 13.870 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.507 1.556 13.022 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.890 0.581 12.471 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.892 -0.232 15.234 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.710 -1.320 13.837 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.926 -1.719 15.385 1.00 0.00 H new ATOM 183 N PRO A 14 -1.912 -0.314 15.453 1.00 0.00 N ATOM 184 CA PRO A 14 -1.302 -0.477 16.794 1.00 0.00 C ATOM 185 C PRO A 14 -1.674 0.662 17.748 1.00 0.00 C ATOM 186 O PRO A 14 -2.441 0.475 18.692 1.00 0.00 O ATOM 187 CB PRO A 14 0.197 -0.466 16.468 1.00 0.00 C ATOM 188 CG PRO A 14 0.336 0.411 15.243 1.00 0.00 C ATOM 189 CD PRO A 14 -1.065 0.537 14.606 1.00 0.00 C ATOM 0 HA PRO A 14 -1.639 -1.376 17.310 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.777 -0.071 17.302 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.564 -1.474 16.273 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.724 1.393 15.515 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.042 -0.026 14.536 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.412 1.570 14.603 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.066 0.198 13.570 1.00 0.00 H new ATOM 197 N LEU A 15 -1.114 1.840 17.492 1.00 0.00 N ATOM 198 CA LEU A 15 -1.375 3.006 18.328 1.00 0.00 C ATOM 199 C LEU A 15 -2.848 3.402 18.254 1.00 0.00 C ATOM 200 O LEU A 15 -3.453 3.756 19.263 1.00 0.00 O ATOM 201 CB LEU A 15 -0.500 4.174 17.871 1.00 0.00 C ATOM 202 CG LEU A 15 0.977 3.866 18.155 1.00 0.00 C ATOM 203 CD1 LEU A 15 1.851 4.881 17.413 1.00 0.00 C ATOM 204 CD2 LEU A 15 1.270 3.938 19.666 1.00 0.00 C ATOM 0 H LEU A 15 -0.478 2.012 16.714 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.135 2.755 19.361 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.644 4.352 16.805 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.796 5.086 18.390 1.00 0.00 H new ATOM 0 HG LEU A 15 1.200 2.856 17.810 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.902 4.669 17.610 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.661 4.811 16.342 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.613 5.887 17.758 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.322 3.716 19.844 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.043 4.939 20.033 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.652 3.210 20.192 1.00 0.00 H new ATOM 216 N LEU A 16 -3.415 3.342 17.056 1.00 0.00 N ATOM 217 CA LEU A 16 -4.815 3.701 16.864 1.00 0.00 C ATOM 218 C LEU A 16 -5.714 2.766 17.674 1.00 0.00 C ATOM 219 O LEU A 16 -6.703 3.195 18.268 1.00 0.00 O ATOM 220 CB LEU A 16 -5.172 3.606 15.370 1.00 0.00 C ATOM 221 CG LEU A 16 -4.742 4.886 14.643 1.00 0.00 C ATOM 222 CD1 LEU A 16 -3.220 5.021 14.692 1.00 0.00 C ATOM 223 CD2 LEU A 16 -5.194 4.815 13.183 1.00 0.00 C ATOM 0 H LEU A 16 -2.931 3.050 16.207 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.971 4.723 17.208 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.679 2.742 14.924 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.245 3.455 15.253 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.198 5.748 15.130 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.919 5.932 14.174 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.892 5.068 15.730 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.762 4.159 14.206 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.890 5.724 12.663 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.736 3.951 12.702 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.279 4.720 13.142 1.00 0.00 H new ATOM 235 N ASN A 17 -5.363 1.487 17.691 1.00 0.00 N ATOM 236 CA ASN A 17 -6.147 0.505 18.428 1.00 0.00 C ATOM 237 C ASN A 17 -6.159 0.831 19.920 1.00 0.00 C ATOM 238 O ASN A 17 -7.186 0.693 20.582 1.00 0.00 O ATOM 239 CB ASN A 17 -5.569 -0.897 18.206 1.00 0.00 C ATOM 240 CG ASN A 17 -6.381 -1.929 18.985 1.00 0.00 C ATOM 241 OD1 ASN A 17 -7.147 -1.571 19.880 1.00 0.00 O ATOM 242 ND2 ASN A 17 -6.265 -3.197 18.701 1.00 0.00 N ATOM 0 H ASN A 17 -4.549 1.108 17.208 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.172 0.536 18.059 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.581 -1.140 17.143 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.528 -0.925 18.527 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.808 -3.888 19.220 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.632 -3.498 17.960 1.00 0.00 H new ATOM 249 N VAL A 18 -5.012 1.252 20.448 1.00 0.00 N ATOM 250 CA VAL A 18 -4.925 1.582 21.866 1.00 0.00 C ATOM 251 C VAL A 18 -5.849 2.751 22.198 1.00 0.00 C ATOM 252 O VAL A 18 -6.612 2.696 23.161 1.00 0.00 O ATOM 253 CB VAL A 18 -3.480 1.934 22.240 1.00 0.00 C ATOM 254 CG1 VAL A 18 -3.428 2.410 23.697 1.00 0.00 C ATOM 255 CG2 VAL A 18 -2.604 0.689 22.077 1.00 0.00 C ATOM 0 H VAL A 18 -4.144 1.371 19.925 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.239 0.712 22.444 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.115 2.729 21.589 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.401 2.660 23.962 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.058 3.292 23.814 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.789 1.617 24.352 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.575 0.931 22.341 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.970 -0.102 22.732 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.643 0.350 21.042 1.00 0.00 H new ATOM 265 N ILE A 19 -5.783 3.803 21.387 1.00 0.00 N ATOM 266 CA ILE A 19 -6.634 4.971 21.595 1.00 0.00 C ATOM 267 C ILE A 19 -8.088 4.604 21.335 1.00 0.00 C ATOM 268 O ILE A 19 -8.984 4.983 22.091 1.00 0.00 O ATOM 269 CB ILE A 19 -6.206 6.110 20.666 1.00 0.00 C ATOM 270 CG1 ILE A 19 -4.714 6.412 20.872 1.00 0.00 C ATOM 271 CG2 ILE A 19 -7.046 7.360 20.954 1.00 0.00 C ATOM 272 CD1 ILE A 19 -4.420 6.784 22.332 1.00 0.00 C ATOM 0 H ILE A 19 -5.155 3.871 20.586 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.530 5.304 22.628 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.366 5.811 19.630 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.122 5.542 20.589 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.412 7.230 20.218 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.737 8.167 20.290 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -8.100 7.137 20.787 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.899 7.666 21.990 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.356 6.992 22.447 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.995 7.669 22.605 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.700 5.955 22.982 1.00 0.00 H new ATOM 284 N ALA A 20 -8.318 3.857 20.262 1.00 0.00 N ATOM 285 CA ALA A 20 -9.666 3.434 19.914 1.00 0.00 C ATOM 286 C ALA A 20 -10.133 2.343 20.870 1.00 0.00 C ATOM 287 O ALA A 20 -11.048 2.554 21.664 1.00 0.00 O ATOM 288 CB ALA A 20 -9.686 2.904 18.478 1.00 0.00 C ATOM 0 H ALA A 20 -7.592 3.534 19.622 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.338 4.288 19.993 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.697 2.588 18.221 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.367 3.691 17.795 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.008 2.055 18.394 1.00 0.00 H new HETATM 294 N NH2 A 21 -9.538 1.183 20.847 1.00 0.00 N TER 297 NH2 A 21