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 -47:sc= 0.161 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.890 -4.548 -1.315 1.00 0.00 C HETATM 2 O ACE A 0 5.504 -5.562 -1.898 1.00 0.00 O HETATM 3 CH3 ACE A 0 5.468 -3.165 -1.795 1.00 0.00 C HETATM 0 H1 ACE A 0 4.926 -2.654 -1.000 1.00 0.00 H new HETATM 0 H2 ACE A 0 6.353 -2.587 -2.061 1.00 0.00 H new HETATM 0 H3 ACE A 0 4.823 -3.264 -2.668 1.00 0.00 H new ATOM 7 N LEU A 1 6.686 -4.585 -0.251 1.00 0.00 N ATOM 8 CA LEU A 1 7.155 -5.854 0.295 1.00 0.00 C ATOM 9 C LEU A 1 5.976 -6.686 0.790 1.00 0.00 C ATOM 10 O LEU A 1 5.920 -7.896 0.567 1.00 0.00 O ATOM 11 CB LEU A 1 8.121 -5.597 1.456 1.00 0.00 C ATOM 12 CG LEU A 1 9.423 -4.967 0.936 1.00 0.00 C ATOM 13 CD1 LEU A 1 10.226 -4.433 2.127 1.00 0.00 C ATOM 14 CD2 LEU A 1 10.266 -6.010 0.176 1.00 0.00 C ATOM 0 H LEU A 1 7.018 -3.759 0.247 1.00 0.00 H new ATOM 0 HA LEU A 1 7.671 -6.402 -0.493 1.00 0.00 H new ATOM 0 HB2 LEU A 1 7.655 -4.935 2.186 1.00 0.00 H new ATOM 0 HB3 LEU A 1 8.341 -6.533 1.969 1.00 0.00 H new ATOM 0 HG LEU A 1 9.177 -4.155 0.251 1.00 0.00 H new ATOM 0 HD11 LEU A 1 11.152 -3.984 1.769 1.00 0.00 H new ATOM 0 HD12 LEU A 1 9.638 -3.682 2.655 1.00 0.00 H new ATOM 0 HD13 LEU A 1 10.459 -5.253 2.806 1.00 0.00 H new ATOM 0 HD21 LEU A 1 11.183 -5.544 -0.184 1.00 0.00 H new ATOM 0 HD22 LEU A 1 10.516 -6.833 0.845 1.00 0.00 H new ATOM 0 HD23 LEU A 1 9.696 -6.391 -0.671 1.00 0.00 H new ATOM 26 N GLY A 2 5.035 -6.029 1.460 1.00 0.00 N ATOM 27 CA GLY A 2 3.859 -6.716 1.981 1.00 0.00 C ATOM 28 C GLY A 2 2.786 -5.716 2.397 1.00 0.00 C ATOM 29 O GLY A 2 2.430 -5.625 3.571 1.00 0.00 O ATOM 0 H GLY A 2 5.063 -5.028 1.654 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.460 -7.389 1.222 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.141 -7.330 2.836 1.00 0.00 H new ATOM 33 N LEU A 3 2.274 -4.963 1.426 1.00 0.00 N ATOM 34 CA LEU A 3 1.244 -3.967 1.705 1.00 0.00 C ATOM 35 C LEU A 3 1.662 -3.075 2.873 1.00 0.00 C ATOM 36 O LEU A 3 0.870 -2.278 3.369 1.00 0.00 O ATOM 37 CB LEU A 3 -0.074 -4.666 2.050 1.00 0.00 C ATOM 38 CG LEU A 3 -0.609 -5.425 0.827 1.00 0.00 C ATOM 39 CD1 LEU A 3 -1.794 -6.296 1.258 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.063 -4.438 -0.269 1.00 0.00 C ATOM 0 H LEU A 3 2.553 -5.023 0.447 1.00 0.00 H new ATOM 0 HA LEU A 3 1.112 -3.349 0.817 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.079 -5.358 2.878 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.808 -3.931 2.380 1.00 0.00 H new ATOM 0 HG LEU A 3 0.186 -6.050 0.421 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.180 -6.838 0.395 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.466 -7.007 2.016 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.580 -5.663 1.670 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.439 -4.995 -1.127 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.854 -3.798 0.123 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.218 -3.823 -0.578 1.00 0.00 H new ATOM 52 N LEU A 4 2.913 -3.206 3.305 1.00 0.00 N ATOM 53 CA LEU A 4 3.407 -2.392 4.409 1.00 0.00 C ATOM 54 C LEU A 4 3.387 -0.919 4.014 1.00 0.00 C ATOM 55 O LEU A 4 2.964 -0.062 4.790 1.00 0.00 O ATOM 56 CB LEU A 4 4.834 -2.818 4.772 1.00 0.00 C ATOM 57 CG LEU A 4 5.387 -1.950 5.914 1.00 0.00 C ATOM 58 CD1 LEU A 4 4.473 -2.039 7.146 1.00 0.00 C ATOM 59 CD2 LEU A 4 6.791 -2.447 6.277 1.00 0.00 C ATOM 0 H LEU A 4 3.593 -3.858 2.914 1.00 0.00 H new ATOM 0 HA LEU A 4 2.763 -2.536 5.276 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.841 -3.867 5.070 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.478 -2.730 3.897 1.00 0.00 H new ATOM 0 HG LEU A 4 5.429 -0.910 5.589 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.879 -1.419 7.945 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.475 -1.687 6.885 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.416 -3.074 7.483 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.194 -1.839 7.087 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.737 -3.488 6.597 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.441 -2.369 5.406 1.00 0.00 H new ATOM 71 N SER A 5 3.840 -0.641 2.797 1.00 0.00 N ATOM 72 CA SER A 5 3.869 0.726 2.289 1.00 0.00 C ATOM 73 C SER A 5 2.457 1.215 1.986 1.00 0.00 C ATOM 74 O SER A 5 2.216 2.417 1.880 1.00 0.00 O ATOM 75 CB SER A 5 4.716 0.789 1.018 1.00 0.00 C ATOM 76 OG SER A 5 4.184 -0.108 0.053 1.00 0.00 O ATOM 0 H SER A 5 4.192 -1.342 2.145 1.00 0.00 H new ATOM 0 HA SER A 5 4.307 1.369 3.052 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.723 1.805 0.622 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.750 0.527 1.243 1.00 0.00 H new ATOM 0 HG SER A 5 4.724 -0.068 -0.764 1.00 0.00 H new ATOM 82 N TYR A 6 1.529 0.274 1.840 1.00 0.00 N ATOM 83 CA TYR A 6 0.145 0.620 1.540 1.00 0.00 C ATOM 84 C TYR A 6 -0.433 1.489 2.651 1.00 0.00 C ATOM 85 O TYR A 6 -1.081 2.503 2.388 1.00 0.00 O ATOM 86 CB TYR A 6 -0.693 -0.653 1.401 1.00 0.00 C ATOM 87 CG TYR A 6 -2.024 -0.320 0.777 1.00 0.00 C ATOM 88 CD1 TYR A 6 -3.095 0.089 1.581 1.00 0.00 C ATOM 89 CD2 TYR A 6 -2.189 -0.428 -0.608 1.00 0.00 C ATOM 90 CE1 TYR A 6 -4.331 0.393 0.996 1.00 0.00 C ATOM 91 CE2 TYR A 6 -3.422 -0.125 -1.192 1.00 0.00 C ATOM 92 CZ TYR A 6 -4.495 0.286 -0.391 1.00 0.00 C ATOM 93 OH TYR A 6 -5.712 0.584 -0.968 1.00 0.00 O ATOM 0 H TYR A 6 1.709 -0.727 1.924 1.00 0.00 H new ATOM 0 HA TYR A 6 0.120 1.175 0.602 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.165 -1.382 0.787 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.843 -1.110 2.379 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.968 0.170 2.650 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.363 -0.746 -1.227 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.158 0.710 1.615 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.548 -0.208 -2.261 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.653 0.459 -1.938 1.00 0.00 H new ATOM 103 N GLY A 7 -0.192 1.083 3.894 1.00 0.00 N ATOM 104 CA GLY A 7 -0.691 1.832 5.042 1.00 0.00 C ATOM 105 C GLY A 7 -0.078 3.227 5.085 1.00 0.00 C ATOM 106 O GLY A 7 -0.744 4.198 5.446 1.00 0.00 O ATOM 0 H GLY A 7 0.341 0.246 4.131 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.777 1.908 4.988 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.454 1.297 5.962 1.00 0.00 H new ATOM 110 N ALA A 8 1.193 3.320 4.710 1.00 0.00 N ATOM 111 CA ALA A 8 1.888 4.603 4.706 1.00 0.00 C ATOM 112 C ALA A 8 1.737 5.301 6.053 1.00 0.00 C ATOM 113 O ALA A 8 2.030 6.490 6.181 1.00 0.00 O ATOM 114 CB ALA A 8 1.324 5.496 3.600 1.00 0.00 C ATOM 0 H ALA A 8 1.760 2.528 4.407 1.00 0.00 H new ATOM 0 HA ALA A 8 2.947 4.421 4.523 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.847 6.452 3.602 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.461 5.010 2.634 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.261 5.663 3.774 1.00 0.00 H new ATOM 120 N GLY A 9 1.281 4.556 7.057 1.00 0.00 N ATOM 121 CA GLY A 9 1.098 5.115 8.394 1.00 0.00 C ATOM 122 C GLY A 9 0.025 4.353 9.162 1.00 0.00 C ATOM 123 O GLY A 9 0.079 4.256 10.388 1.00 0.00 O ATOM 0 H GLY A 9 1.033 3.570 6.972 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.040 5.074 8.941 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.819 6.166 8.318 1.00 0.00 H new ATOM 127 N VAL A 10 -0.948 3.815 8.435 1.00 0.00 N ATOM 128 CA VAL A 10 -2.029 3.063 9.062 1.00 0.00 C ATOM 129 C VAL A 10 -1.486 1.810 9.744 1.00 0.00 C ATOM 130 O VAL A 10 -1.861 1.499 10.873 1.00 0.00 O ATOM 131 CB VAL A 10 -3.072 2.673 8.010 1.00 0.00 C ATOM 132 CG1 VAL A 10 -4.126 1.759 8.641 1.00 0.00 C ATOM 133 CG2 VAL A 10 -3.750 3.936 7.477 1.00 0.00 C ATOM 0 H VAL A 10 -1.011 3.884 7.419 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.498 3.694 9.817 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.581 2.146 7.192 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.866 1.484 7.889 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.645 0.859 9.023 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.618 2.283 9.460 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.493 3.662 6.728 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.239 4.461 8.298 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.002 4.587 7.025 1.00 0.00 H new ATOM 143 N ALA A 11 -0.605 1.098 9.050 1.00 0.00 N ATOM 144 CA ALA A 11 -0.018 -0.119 9.601 1.00 0.00 C ATOM 145 C ALA A 11 -1.107 -1.076 10.076 1.00 0.00 C ATOM 146 O ALA A 11 -0.963 -1.732 11.108 1.00 0.00 O ATOM 147 CB ALA A 11 0.903 0.228 10.771 1.00 0.00 C ATOM 0 H ALA A 11 -0.283 1.339 8.113 1.00 0.00 H new ATOM 0 HA ALA A 11 0.559 -0.606 8.815 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.337 -0.686 11.176 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.700 0.885 10.424 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.329 0.733 11.548 1.00 0.00 H new ATOM 153 N SER A 12 -2.191 -1.153 9.313 1.00 0.00 N ATOM 154 CA SER A 12 -3.303 -2.034 9.656 1.00 0.00 C ATOM 155 C SER A 12 -3.982 -1.581 10.947 1.00 0.00 C ATOM 156 O SER A 12 -4.811 -2.298 11.508 1.00 0.00 O ATOM 157 CB SER A 12 -2.806 -3.473 9.809 1.00 0.00 C ATOM 158 OG SER A 12 -3.903 -4.365 9.670 1.00 0.00 O ATOM 0 H SER A 12 -2.324 -0.618 8.455 1.00 0.00 H new ATOM 0 HA SER A 12 -4.033 -1.988 8.848 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.048 -3.690 9.056 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.335 -3.606 10.783 1.00 0.00 H new ATOM 0 HG SER A 12 -4.651 -4.051 10.219 1.00 0.00 H new ATOM 164 N LEU A 13 -3.631 -0.385 11.408 1.00 0.00 N ATOM 165 CA LEU A 13 -4.219 0.157 12.630 1.00 0.00 C ATOM 166 C LEU A 13 -3.923 -0.746 13.828 1.00 0.00 C ATOM 167 O LEU A 13 -4.821 -1.393 14.364 1.00 0.00 O ATOM 168 CB LEU A 13 -5.738 0.296 12.448 1.00 0.00 C ATOM 169 CG LEU A 13 -6.328 1.240 13.520 1.00 0.00 C ATOM 170 CD1 LEU A 13 -6.246 2.699 13.047 1.00 0.00 C ATOM 171 CD2 LEU A 13 -7.803 0.889 13.770 1.00 0.00 C ATOM 0 H LEU A 13 -2.948 0.224 10.959 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.778 1.135 12.823 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.957 0.684 11.453 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.210 -0.684 12.519 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.754 1.119 14.438 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.665 3.353 13.811 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.204 2.967 12.872 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.811 2.814 12.122 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.213 1.558 14.527 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.366 1.001 12.843 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.878 -0.141 14.118 1.00 0.00 H new ATOM 183 N PRO A 14 -2.685 -0.798 14.253 1.00 0.00 N ATOM 184 CA PRO A 14 -2.254 -1.627 15.404 1.00 0.00 C ATOM 185 C PRO A 14 -2.251 -0.834 16.716 1.00 0.00 C ATOM 186 O PRO A 14 -3.105 -1.036 17.579 1.00 0.00 O ATOM 187 CB PRO A 14 -0.833 -2.036 14.995 1.00 0.00 C ATOM 188 CG PRO A 14 -0.319 -0.903 14.134 1.00 0.00 C ATOM 189 CD PRO A 14 -1.544 -0.074 13.684 1.00 0.00 C ATOM 0 HA PRO A 14 -2.917 -2.470 15.599 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.200 -2.183 15.870 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.838 -2.976 14.444 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.380 -0.282 14.694 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.220 -1.291 13.270 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.493 0.949 14.057 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.610 -0.015 12.598 1.00 0.00 H new ATOM 197 N LEU A 15 -1.280 0.064 16.848 1.00 0.00 N ATOM 198 CA LEU A 15 -1.159 0.889 18.045 1.00 0.00 C ATOM 199 C LEU A 15 -2.379 1.790 18.201 1.00 0.00 C ATOM 200 O LEU A 15 -2.879 1.990 19.307 1.00 0.00 O ATOM 201 CB LEU A 15 0.107 1.747 17.955 1.00 0.00 C ATOM 202 CG LEU A 15 1.360 0.865 18.084 1.00 0.00 C ATOM 203 CD1 LEU A 15 2.586 1.666 17.637 1.00 0.00 C ATOM 204 CD2 LEU A 15 1.556 0.408 19.544 1.00 0.00 C ATOM 0 H LEU A 15 -0.566 0.239 16.141 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.096 0.234 18.914 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.126 2.281 17.005 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.101 2.500 18.743 1.00 0.00 H new ATOM 0 HG LEU A 15 1.236 -0.017 17.455 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.478 1.046 17.726 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.461 1.974 16.599 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.693 2.549 18.267 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.448 -0.215 19.614 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.672 1.281 20.186 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.687 -0.166 19.865 1.00 0.00 H new ATOM 216 N LEU A 16 -2.847 2.337 17.086 1.00 0.00 N ATOM 217 CA LEU A 16 -4.007 3.221 17.108 1.00 0.00 C ATOM 218 C LEU A 16 -5.230 2.471 17.620 1.00 0.00 C ATOM 219 O LEU A 16 -6.019 3.008 18.397 1.00 0.00 O ATOM 220 CB LEU A 16 -4.287 3.744 15.699 1.00 0.00 C ATOM 221 CG LEU A 16 -3.159 4.683 15.250 1.00 0.00 C ATOM 222 CD1 LEU A 16 -3.327 4.978 13.757 1.00 0.00 C ATOM 223 CD2 LEU A 16 -3.197 6.001 16.050 1.00 0.00 C ATOM 0 H LEU A 16 -2.445 2.186 16.161 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.796 4.058 17.773 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.374 2.909 15.004 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.240 4.273 15.682 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.198 4.202 15.431 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.531 5.645 13.426 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.277 4.046 13.194 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.293 5.454 13.587 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.389 6.653 15.716 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.154 6.497 15.888 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.075 5.786 17.112 1.00 0.00 H new ATOM 235 N ASN A 17 -5.376 1.227 17.183 1.00 0.00 N ATOM 236 CA ASN A 17 -6.506 0.410 17.607 1.00 0.00 C ATOM 237 C ASN A 17 -6.480 0.209 19.117 1.00 0.00 C ATOM 238 O ASN A 17 -7.518 0.272 19.779 1.00 0.00 O ATOM 239 CB ASN A 17 -6.460 -0.952 16.913 1.00 0.00 C ATOM 240 CG ASN A 17 -7.594 -1.836 17.419 1.00 0.00 C ATOM 241 OD1 ASN A 17 -7.360 -2.768 18.187 1.00 0.00 O ATOM 242 ND2 ASN A 17 -8.818 -1.595 17.035 1.00 0.00 N ATOM 0 H ASN A 17 -4.733 0.764 16.541 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.426 0.926 17.332 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.543 -0.822 15.834 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.501 -1.433 17.103 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.583 -2.180 17.372 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.010 -0.822 16.398 1.00 0.00 H new ATOM 249 N VAL A 18 -5.290 -0.025 19.660 1.00 0.00 N ATOM 250 CA VAL A 18 -5.145 -0.225 21.096 1.00 0.00 C ATOM 251 C VAL A 18 -5.551 1.042 21.841 1.00 0.00 C ATOM 252 O VAL A 18 -6.299 0.992 22.817 1.00 0.00 O ATOM 253 CB VAL A 18 -3.695 -0.584 21.432 1.00 0.00 C ATOM 254 CG1 VAL A 18 -3.508 -0.626 22.952 1.00 0.00 C ATOM 255 CG2 VAL A 18 -3.361 -1.957 20.842 1.00 0.00 C ATOM 0 H VAL A 18 -4.419 -0.080 19.132 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.794 -1.044 21.406 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.031 0.170 21.008 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.474 -0.882 23.184 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.744 0.351 23.375 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.173 -1.377 23.380 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.329 -2.214 21.080 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.029 -2.707 21.265 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.487 -1.928 19.760 1.00 0.00 H new ATOM 265 N ILE A 19 -5.060 2.179 21.360 1.00 0.00 N ATOM 266 CA ILE A 19 -5.383 3.462 21.974 1.00 0.00 C ATOM 267 C ILE A 19 -6.876 3.735 21.839 1.00 0.00 C ATOM 268 O ILE A 19 -7.528 4.177 22.786 1.00 0.00 O ATOM 269 CB ILE A 19 -4.588 4.579 21.290 1.00 0.00 C ATOM 270 CG1 ILE A 19 -3.101 4.404 21.601 1.00 0.00 C ATOM 271 CG2 ILE A 19 -5.056 5.941 21.810 1.00 0.00 C ATOM 272 CD1 ILE A 19 -2.278 5.335 20.710 1.00 0.00 C ATOM 0 H ILE A 19 -4.441 2.239 20.552 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.118 3.430 23.031 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.749 4.529 20.213 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.910 4.626 22.651 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.804 3.369 21.435 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.488 6.732 21.321 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.117 6.069 21.593 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.897 5.993 22.887 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.218 5.209 20.933 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -2.460 5.092 19.663 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.568 6.369 20.898 1.00 0.00 H new ATOM 284 N ALA A 20 -7.408 3.463 20.653 1.00 0.00 N ATOM 285 CA ALA A 20 -8.827 3.677 20.394 1.00 0.00 C ATOM 286 C ALA A 20 -9.671 2.715 21.222 1.00 0.00 C ATOM 287 O ALA A 20 -10.701 3.102 21.773 1.00 0.00 O ATOM 288 CB ALA A 20 -9.122 3.469 18.908 1.00 0.00 C ATOM 0 H ALA A 20 -6.882 3.096 19.860 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.080 4.699 20.675 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.184 3.630 18.722 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.539 4.176 18.319 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.854 2.452 18.623 1.00 0.00 H new HETATM 294 N NH2 A 21 -9.292 1.471 21.343 1.00 0.00 N TER 297 NH2 A 21