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= -0.303 USER MOD Single : A 17 ASN : amide:sc= -2.36! C(o=-2.4!,f=-4.2!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 3.221 -8.045 3.084 1.00 0.00 C HETATM 2 O ACE A 0 2.370 -8.355 2.252 1.00 0.00 O HETATM 3 CH3 ACE A 0 2.864 -7.931 4.561 1.00 0.00 C HETATM 0 H1 ACE A 0 3.465 -8.635 5.136 1.00 0.00 H new HETATM 0 H2 ACE A 0 3.064 -6.917 4.906 1.00 0.00 H new HETATM 0 H3 ACE A 0 1.807 -8.160 4.699 1.00 0.00 H new ATOM 7 N LEU A 1 4.490 -7.794 2.768 1.00 0.00 N ATOM 8 CA LEU A 1 4.967 -7.870 1.388 1.00 0.00 C ATOM 9 C LEU A 1 3.924 -7.326 0.413 1.00 0.00 C ATOM 10 O LEU A 1 3.819 -7.795 -0.721 1.00 0.00 O ATOM 11 CB LEU A 1 5.284 -9.324 1.028 1.00 0.00 C ATOM 12 CG LEU A 1 6.454 -9.832 1.881 1.00 0.00 C ATOM 13 CD1 LEU A 1 6.597 -11.345 1.680 1.00 0.00 C ATOM 14 CD2 LEU A 1 7.767 -9.130 1.476 1.00 0.00 C ATOM 0 H LEU A 1 5.206 -7.537 3.448 1.00 0.00 H new ATOM 0 HA LEU A 1 5.868 -7.261 1.309 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.405 -9.948 1.192 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.535 -9.399 -0.030 1.00 0.00 H new ATOM 0 HG LEU A 1 6.253 -9.610 2.929 1.00 0.00 H new ATOM 0 HD11 LEU A 1 7.426 -11.715 2.283 1.00 0.00 H new ATOM 0 HD12 LEU A 1 5.676 -11.841 1.986 1.00 0.00 H new ATOM 0 HD13 LEU A 1 6.790 -11.556 0.628 1.00 0.00 H new ATOM 0 HD21 LEU A 1 8.585 -9.504 2.092 1.00 0.00 H new ATOM 0 HD22 LEU A 1 7.980 -9.335 0.427 1.00 0.00 H new ATOM 0 HD23 LEU A 1 7.665 -8.055 1.622 1.00 0.00 H new ATOM 26 N GLY A 2 3.155 -6.335 0.856 1.00 0.00 N ATOM 27 CA GLY A 2 2.129 -5.746 0.002 1.00 0.00 C ATOM 28 C GLY A 2 1.175 -4.864 0.800 1.00 0.00 C ATOM 29 O GLY A 2 0.619 -3.902 0.272 1.00 0.00 O ATOM 0 H GLY A 2 3.221 -5.928 1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.602 -5.155 -0.782 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.566 -6.538 -0.492 1.00 0.00 H new ATOM 33 N LEU A 3 0.984 -5.197 2.073 1.00 0.00 N ATOM 34 CA LEU A 3 0.087 -4.425 2.931 1.00 0.00 C ATOM 35 C LEU A 3 0.831 -3.244 3.549 1.00 0.00 C ATOM 36 O LEU A 3 0.237 -2.411 4.230 1.00 0.00 O ATOM 37 CB LEU A 3 -0.464 -5.315 4.047 1.00 0.00 C ATOM 38 CG LEU A 3 -1.163 -6.543 3.448 1.00 0.00 C ATOM 39 CD1 LEU A 3 -1.631 -7.455 4.586 1.00 0.00 C ATOM 40 CD2 LEU A 3 -2.377 -6.107 2.611 1.00 0.00 C ATOM 0 H LEU A 3 1.434 -5.989 2.532 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.737 -4.051 2.323 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.347 -5.633 4.703 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.167 -4.750 4.659 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.464 -7.077 2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.129 -8.330 4.169 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.771 -7.773 5.175 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.327 -6.912 5.225 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.865 -6.987 2.191 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.082 -5.569 3.245 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.046 -5.455 1.802 1.00 0.00 H new ATOM 52 N LEU A 4 2.135 -3.188 3.313 1.00 0.00 N ATOM 53 CA LEU A 4 2.963 -2.114 3.855 1.00 0.00 C ATOM 54 C LEU A 4 2.560 -0.754 3.277 1.00 0.00 C ATOM 55 O LEU A 4 2.540 0.249 3.988 1.00 0.00 O ATOM 56 CB LEU A 4 4.435 -2.382 3.528 1.00 0.00 C ATOM 57 CG LEU A 4 4.936 -3.614 4.299 1.00 0.00 C ATOM 58 CD1 LEU A 4 6.315 -4.009 3.758 1.00 0.00 C ATOM 59 CD2 LEU A 4 5.041 -3.305 5.807 1.00 0.00 C ATOM 0 H LEU A 4 2.643 -3.871 2.751 1.00 0.00 H new ATOM 0 HA LEU A 4 2.816 -2.089 4.935 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.553 -2.542 2.456 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.037 -1.512 3.789 1.00 0.00 H new ATOM 0 HG LEU A 4 4.230 -4.433 4.164 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.681 -4.882 4.298 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.236 -4.245 2.697 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.010 -3.181 3.894 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.397 -4.189 6.336 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.740 -2.483 5.962 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.060 -3.024 6.190 1.00 0.00 H new ATOM 71 N SER A 5 2.268 -0.727 1.980 1.00 0.00 N ATOM 72 CA SER A 5 1.901 0.518 1.307 1.00 0.00 C ATOM 73 C SER A 5 0.623 1.129 1.881 1.00 0.00 C ATOM 74 O SER A 5 0.387 2.328 1.736 1.00 0.00 O ATOM 75 CB SER A 5 1.712 0.259 -0.187 1.00 0.00 C ATOM 76 OG SER A 5 1.427 1.486 -0.845 1.00 0.00 O ATOM 0 H SER A 5 2.278 -1.548 1.375 1.00 0.00 H new ATOM 0 HA SER A 5 2.712 1.228 1.469 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.612 -0.191 -0.606 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.898 -0.449 -0.345 1.00 0.00 H new ATOM 0 HG SER A 5 1.307 1.323 -1.804 1.00 0.00 H new ATOM 82 N TYR A 6 -0.201 0.312 2.528 1.00 0.00 N ATOM 83 CA TYR A 6 -1.445 0.817 3.106 1.00 0.00 C ATOM 84 C TYR A 6 -1.149 1.868 4.172 1.00 0.00 C ATOM 85 O TYR A 6 -1.811 2.905 4.233 1.00 0.00 O ATOM 86 CB TYR A 6 -2.253 -0.333 3.719 1.00 0.00 C ATOM 87 CG TYR A 6 -2.909 -1.140 2.617 1.00 0.00 C ATOM 88 CD1 TYR A 6 -2.117 -1.850 1.706 1.00 0.00 C ATOM 89 CD2 TYR A 6 -4.306 -1.183 2.510 1.00 0.00 C ATOM 90 CE1 TYR A 6 -2.720 -2.603 0.691 1.00 0.00 C ATOM 91 CE2 TYR A 6 -4.908 -1.936 1.493 1.00 0.00 C ATOM 92 CZ TYR A 6 -4.115 -2.644 0.584 1.00 0.00 C ATOM 93 OH TYR A 6 -4.708 -3.386 -0.417 1.00 0.00 O ATOM 0 H TYR A 6 -0.037 -0.685 2.665 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.031 1.277 2.311 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.600 -0.973 4.312 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -3.012 0.062 4.394 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -1.041 -1.817 1.786 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.918 -0.636 3.211 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.108 -3.152 -0.010 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.984 -1.970 1.411 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.682 -3.308 -0.349 1.00 0.00 H new ATOM 103 N GLY A 7 -0.148 1.599 5.009 1.00 0.00 N ATOM 104 CA GLY A 7 0.233 2.534 6.069 1.00 0.00 C ATOM 105 C GLY A 7 0.652 1.788 7.331 1.00 0.00 C ATOM 106 O GLY A 7 0.089 1.999 8.404 1.00 0.00 O ATOM 0 H GLY A 7 0.411 0.747 4.975 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.053 3.164 5.725 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.604 3.195 6.294 1.00 0.00 H new ATOM 110 N ALA A 8 1.649 0.917 7.194 1.00 0.00 N ATOM 111 CA ALA A 8 2.144 0.141 8.331 1.00 0.00 C ATOM 112 C ALA A 8 3.206 0.927 9.093 1.00 0.00 C ATOM 113 O ALA A 8 3.771 0.436 10.069 1.00 0.00 O ATOM 114 CB ALA A 8 2.741 -1.180 7.842 1.00 0.00 C ATOM 0 H ALA A 8 2.128 0.731 6.313 1.00 0.00 H new ATOM 0 HA ALA A 8 1.307 -0.063 8.999 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.107 -1.752 8.695 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.975 -1.755 7.322 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.567 -0.976 7.161 1.00 0.00 H new ATOM 120 N GLY A 9 3.475 2.151 8.637 1.00 0.00 N ATOM 121 CA GLY A 9 4.476 3.010 9.277 1.00 0.00 C ATOM 122 C GLY A 9 3.851 4.329 9.700 1.00 0.00 C ATOM 123 O GLY A 9 4.455 5.116 10.429 1.00 0.00 O ATOM 0 H GLY A 9 3.016 2.571 7.829 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.896 2.504 10.146 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.300 3.195 8.587 1.00 0.00 H new ATOM 127 N VAL A 10 2.634 4.558 9.232 1.00 0.00 N ATOM 128 CA VAL A 10 1.911 5.781 9.555 1.00 0.00 C ATOM 129 C VAL A 10 1.628 5.849 11.051 1.00 0.00 C ATOM 130 O VAL A 10 1.767 6.906 11.665 1.00 0.00 O ATOM 131 CB VAL A 10 0.596 5.831 8.776 1.00 0.00 C ATOM 132 CG1 VAL A 10 -0.201 7.067 9.193 1.00 0.00 C ATOM 133 CG2 VAL A 10 0.895 5.902 7.278 1.00 0.00 C ATOM 0 H VAL A 10 2.125 3.914 8.627 1.00 0.00 H new ATOM 0 HA VAL A 10 2.527 6.635 9.274 1.00 0.00 H new ATOM 0 HB VAL A 10 0.014 4.935 8.991 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.138 7.101 8.637 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.415 7.019 10.261 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.380 7.964 8.979 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.041 5.938 6.721 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.478 6.798 7.065 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.462 5.021 6.978 1.00 0.00 H new ATOM 143 N ALA A 11 1.217 4.708 11.618 1.00 0.00 N ATOM 144 CA ALA A 11 0.891 4.603 13.047 1.00 0.00 C ATOM 145 C ALA A 11 -0.594 4.857 13.266 1.00 0.00 C ATOM 146 O ALA A 11 -1.137 4.557 14.329 1.00 0.00 O ATOM 147 CB ALA A 11 1.716 5.593 13.888 1.00 0.00 C ATOM 0 H ALA A 11 1.101 3.835 11.103 1.00 0.00 H new ATOM 0 HA ALA A 11 1.140 3.592 13.370 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.449 5.488 14.940 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.778 5.382 13.760 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.506 6.611 13.561 1.00 0.00 H new ATOM 153 N SER A 12 -1.247 5.412 12.250 1.00 0.00 N ATOM 154 CA SER A 12 -2.673 5.709 12.333 1.00 0.00 C ATOM 155 C SER A 12 -3.500 4.504 11.895 1.00 0.00 C ATOM 156 O SER A 12 -4.724 4.502 12.027 1.00 0.00 O ATOM 157 CB SER A 12 -3.010 6.905 11.444 1.00 0.00 C ATOM 158 OG SER A 12 -2.081 7.953 11.694 1.00 0.00 O ATOM 0 H SER A 12 -0.813 5.665 11.362 1.00 0.00 H new ATOM 0 HA SER A 12 -2.914 5.945 13.370 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.974 6.614 10.394 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.025 7.248 11.645 1.00 0.00 H new ATOM 0 HG SER A 12 -2.293 8.721 11.124 1.00 0.00 H new ATOM 164 N LEU A 13 -2.827 3.485 11.352 1.00 0.00 N ATOM 165 CA LEU A 13 -3.512 2.278 10.872 1.00 0.00 C ATOM 166 C LEU A 13 -3.199 1.045 11.747 1.00 0.00 C ATOM 167 O LEU A 13 -4.118 0.325 12.133 1.00 0.00 O ATOM 168 CB LEU A 13 -3.118 2.018 9.392 1.00 0.00 C ATOM 169 CG LEU A 13 -4.246 2.451 8.442 1.00 0.00 C ATOM 170 CD1 LEU A 13 -4.443 3.968 8.531 1.00 0.00 C ATOM 171 CD2 LEU A 13 -3.872 2.071 7.006 1.00 0.00 C ATOM 0 H LEU A 13 -1.814 3.470 11.234 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.587 2.446 10.941 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.205 2.564 9.153 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.903 0.959 9.249 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.171 1.950 8.727 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.243 4.271 7.856 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.707 4.241 9.553 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.519 4.472 8.248 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.670 2.377 6.329 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.946 2.574 6.726 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.733 0.992 6.940 1.00 0.00 H new ATOM 183 N PRO A 14 -1.951 0.764 12.049 1.00 0.00 N ATOM 184 CA PRO A 14 -1.590 -0.433 12.865 1.00 0.00 C ATOM 185 C PRO A 14 -1.749 -0.205 14.371 1.00 0.00 C ATOM 186 O PRO A 14 -2.537 -0.883 15.030 1.00 0.00 O ATOM 187 CB PRO A 14 -0.128 -0.682 12.485 1.00 0.00 C ATOM 188 CG PRO A 14 0.427 0.672 12.159 1.00 0.00 C ATOM 189 CD PRO A 14 -0.753 1.531 11.661 1.00 0.00 C ATOM 0 HA PRO A 14 -2.245 -1.280 12.662 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.419 -1.145 13.306 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.052 -1.355 11.631 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.889 1.122 13.038 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.201 0.599 11.395 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.747 2.519 12.121 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.709 1.681 10.582 1.00 0.00 H new ATOM 197 N LEU A 15 -0.986 0.740 14.912 1.00 0.00 N ATOM 198 CA LEU A 15 -1.042 1.030 16.342 1.00 0.00 C ATOM 199 C LEU A 15 -2.422 1.543 16.739 1.00 0.00 C ATOM 200 O LEU A 15 -2.951 1.173 17.787 1.00 0.00 O ATOM 201 CB LEU A 15 0.019 2.073 16.705 1.00 0.00 C ATOM 202 CG LEU A 15 1.425 1.466 16.564 1.00 0.00 C ATOM 203 CD1 LEU A 15 2.466 2.583 16.689 1.00 0.00 C ATOM 204 CD2 LEU A 15 1.670 0.401 17.656 1.00 0.00 C ATOM 0 H LEU A 15 -0.326 1.314 14.387 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.846 0.106 16.886 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.077 2.943 16.055 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.135 2.420 17.727 1.00 0.00 H new ATOM 0 HG LEU A 15 1.509 0.985 15.590 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.466 2.161 16.590 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.304 3.321 15.903 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.369 3.063 17.663 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.670 -0.017 17.539 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.582 0.862 18.640 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.931 -0.395 17.560 1.00 0.00 H new ATOM 216 N LEU A 16 -2.999 2.393 15.901 1.00 0.00 N ATOM 217 CA LEU A 16 -4.316 2.951 16.184 1.00 0.00 C ATOM 218 C LEU A 16 -5.359 1.839 16.258 1.00 0.00 C ATOM 219 O LEU A 16 -6.253 1.870 17.104 1.00 0.00 O ATOM 220 CB LEU A 16 -4.701 3.959 15.095 1.00 0.00 C ATOM 221 CG LEU A 16 -6.083 4.570 15.383 1.00 0.00 C ATOM 222 CD1 LEU A 16 -6.085 5.273 16.750 1.00 0.00 C ATOM 223 CD2 LEU A 16 -6.415 5.582 14.282 1.00 0.00 C ATOM 0 H LEU A 16 -2.581 2.710 15.026 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.281 3.461 17.147 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.952 4.749 15.043 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.711 3.466 14.123 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.831 3.777 15.401 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.070 5.700 16.938 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.847 4.551 17.531 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.339 6.068 16.752 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.393 6.022 14.475 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.659 6.368 14.270 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.429 5.077 13.316 1.00 0.00 H new ATOM 235 N ASN A 17 -5.244 0.862 15.364 1.00 0.00 N ATOM 236 CA ASN A 17 -6.187 -0.250 15.337 1.00 0.00 C ATOM 237 C ASN A 17 -6.142 -1.025 16.652 1.00 0.00 C ATOM 238 O ASN A 17 -7.176 -1.451 17.165 1.00 0.00 O ATOM 239 CB ASN A 17 -5.855 -1.189 14.176 1.00 0.00 C ATOM 240 CG ASN A 17 -6.816 -2.374 14.161 1.00 0.00 C ATOM 241 OD1 ASN A 17 -7.578 -2.572 15.109 1.00 0.00 O ATOM 242 ND2 ASN A 17 -6.822 -3.183 13.137 1.00 0.00 N ATOM 0 H ASN A 17 -4.513 0.817 14.654 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.191 0.153 15.201 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.920 -0.648 13.232 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.829 -1.545 14.270 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.458 -3.980 13.121 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.191 -3.018 12.353 1.00 0.00 H new ATOM 249 N VAL A 18 -4.941 -1.205 17.192 1.00 0.00 N ATOM 250 CA VAL A 18 -4.788 -1.931 18.448 1.00 0.00 C ATOM 251 C VAL A 18 -5.547 -1.214 19.560 1.00 0.00 C ATOM 252 O VAL A 18 -6.290 -1.836 20.318 1.00 0.00 O ATOM 253 CB VAL A 18 -3.304 -2.034 18.815 1.00 0.00 C ATOM 254 CG1 VAL A 18 -3.157 -2.639 20.214 1.00 0.00 C ATOM 255 CG2 VAL A 18 -2.592 -2.931 17.798 1.00 0.00 C ATOM 0 H VAL A 18 -4.070 -0.863 16.786 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.196 -2.935 18.328 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.860 -1.039 18.804 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.100 -2.710 20.470 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.665 -2.004 20.940 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.602 -3.634 20.229 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.536 -3.006 18.056 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.041 -3.924 17.812 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.692 -2.502 16.801 1.00 0.00 H new ATOM 265 N ILE A 19 -5.366 0.100 19.639 1.00 0.00 N ATOM 266 CA ILE A 19 -6.055 0.893 20.648 1.00 0.00 C ATOM 267 C ILE A 19 -7.556 0.874 20.388 1.00 0.00 C ATOM 268 O ILE A 19 -8.358 0.722 21.309 1.00 0.00 O ATOM 269 CB ILE A 19 -5.549 2.339 20.626 1.00 0.00 C ATOM 270 CG1 ILE A 19 -4.020 2.363 20.791 1.00 0.00 C ATOM 271 CG2 ILE A 19 -6.210 3.136 21.752 1.00 0.00 C ATOM 272 CD1 ILE A 19 -3.597 1.628 22.072 1.00 0.00 C ATOM 0 H ILE A 19 -4.754 0.634 19.022 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.852 0.461 21.628 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.807 2.793 19.669 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.549 1.896 19.926 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.670 3.395 20.826 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.847 4.164 21.732 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -7.291 3.131 21.615 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -5.963 2.683 22.712 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.512 1.658 22.167 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.051 2.113 22.936 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.928 0.591 22.023 1.00 0.00 H new ATOM 284 N ALA A 20 -7.927 1.029 19.120 1.00 0.00 N ATOM 285 CA ALA A 20 -9.334 1.028 18.738 1.00 0.00 C ATOM 286 C ALA A 20 -9.875 -0.397 18.691 1.00 0.00 C ATOM 287 O ALA A 20 -11.084 -0.603 18.587 1.00 0.00 O ATOM 288 CB ALA A 20 -9.500 1.687 17.368 1.00 0.00 C ATOM 0 H ALA A 20 -7.277 1.156 18.345 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.896 1.591 19.483 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.553 1.683 17.088 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.140 2.715 17.413 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.925 1.133 16.626 1.00 0.00 H new HETATM 294 N NH2 A 21 -9.043 -1.401 18.757 1.00 0.00 N TER 297 NH2 A 21