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 150:sc= -0.837 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -160:sc= -0.37 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.00087) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 0.946 -3.487 -0.241 1.00 0.00 C HETATM 2 O ACE A 0 0.320 -4.315 0.422 1.00 0.00 O HETATM 3 CH3 ACE A 0 0.545 -2.017 -0.237 1.00 0.00 C HETATM 0 H1 ACE A 0 1.375 -1.415 0.133 1.00 0.00 H new HETATM 0 H2 ACE A 0 0.294 -1.706 -1.251 1.00 0.00 H new HETATM 0 H3 ACE A 0 -0.321 -1.878 0.410 1.00 0.00 H new ATOM 7 N LEU A 1 1.998 -3.803 -0.986 1.00 0.00 N ATOM 8 CA LEU A 1 2.483 -5.174 -1.063 1.00 0.00 C ATOM 9 C LEU A 1 2.955 -5.633 0.313 1.00 0.00 C ATOM 10 O LEU A 1 2.704 -6.766 0.724 1.00 0.00 O ATOM 11 CB LEU A 1 3.644 -5.263 -2.058 1.00 0.00 C ATOM 12 CG LEU A 1 3.135 -5.024 -3.488 1.00 0.00 C ATOM 13 CD1 LEU A 1 4.335 -4.797 -4.414 1.00 0.00 C ATOM 14 CD2 LEU A 1 2.325 -6.237 -3.990 1.00 0.00 C ATOM 0 H LEU A 1 2.529 -3.133 -1.542 1.00 0.00 H new ATOM 0 HA LEU A 1 1.671 -5.818 -1.401 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.406 -4.525 -1.807 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.116 -6.243 -1.991 1.00 0.00 H new ATOM 0 HG LEU A 1 2.485 -4.149 -3.489 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.982 -4.627 -5.431 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.897 -3.927 -4.074 1.00 0.00 H new ATOM 0 HD13 LEU A 1 4.980 -5.676 -4.396 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.974 -6.046 -5.004 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.958 -7.124 -3.986 1.00 0.00 H new ATOM 0 HD23 LEU A 1 1.469 -6.399 -3.335 1.00 0.00 H new ATOM 26 N GLY A 2 3.636 -4.736 1.019 1.00 0.00 N ATOM 27 CA GLY A 2 4.142 -5.043 2.350 1.00 0.00 C ATOM 28 C GLY A 2 5.189 -4.018 2.774 1.00 0.00 C ATOM 29 O GLY A 2 5.182 -3.537 3.908 1.00 0.00 O ATOM 0 H GLY A 2 3.849 -3.794 0.692 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.320 -5.049 3.066 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.578 -6.042 2.358 1.00 0.00 H new ATOM 33 N LEU A 3 6.084 -3.684 1.846 1.00 0.00 N ATOM 34 CA LEU A 3 7.145 -2.707 2.105 1.00 0.00 C ATOM 35 C LEU A 3 6.945 -1.474 1.230 1.00 0.00 C ATOM 36 O LEU A 3 7.634 -0.467 1.390 1.00 0.00 O ATOM 37 CB LEU A 3 8.510 -3.329 1.800 1.00 0.00 C ATOM 38 CG LEU A 3 8.752 -4.545 2.705 1.00 0.00 C ATOM 39 CD1 LEU A 3 10.056 -5.231 2.287 1.00 0.00 C ATOM 40 CD2 LEU A 3 8.851 -4.102 4.178 1.00 0.00 C ATOM 0 H LEU A 3 6.097 -4.076 0.904 1.00 0.00 H new ATOM 0 HA LEU A 3 7.105 -2.415 3.154 1.00 0.00 H new ATOM 0 HB2 LEU A 3 8.555 -3.631 0.754 1.00 0.00 H new ATOM 0 HB3 LEU A 3 9.297 -2.590 1.953 1.00 0.00 H new ATOM 0 HG LEU A 3 7.918 -5.240 2.603 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.233 -6.096 2.926 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.980 -5.556 1.250 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.884 -4.530 2.387 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.023 -4.974 4.809 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.679 -3.402 4.293 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.922 -3.616 4.475 1.00 0.00 H new ATOM 52 N LEU A 4 5.998 -1.566 0.303 1.00 0.00 N ATOM 53 CA LEU A 4 5.713 -0.455 -0.596 1.00 0.00 C ATOM 54 C LEU A 4 5.243 0.757 0.197 1.00 0.00 C ATOM 55 O LEU A 4 5.712 1.875 -0.018 1.00 0.00 O ATOM 56 CB LEU A 4 4.625 -0.880 -1.588 1.00 0.00 C ATOM 57 CG LEU A 4 4.367 0.238 -2.618 1.00 0.00 C ATOM 58 CD1 LEU A 4 3.685 -0.362 -3.853 1.00 0.00 C ATOM 59 CD2 LEU A 4 3.483 1.362 -2.017 1.00 0.00 C ATOM 0 H LEU A 4 5.419 -2.392 0.155 1.00 0.00 H new ATOM 0 HA LEU A 4 6.621 -0.186 -1.137 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.929 -1.792 -2.101 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.704 -1.108 -1.051 1.00 0.00 H new ATOM 0 HG LEU A 4 5.323 0.680 -2.900 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.500 0.424 -4.585 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.331 -1.122 -4.292 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.738 -0.816 -3.561 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.319 2.136 -2.767 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.524 0.945 -1.709 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.984 1.796 -1.152 1.00 0.00 H new ATOM 71 N SER A 5 4.317 0.522 1.124 1.00 0.00 N ATOM 72 CA SER A 5 3.774 1.593 1.962 1.00 0.00 C ATOM 73 C SER A 5 4.043 1.311 3.434 1.00 0.00 C ATOM 74 O SER A 5 4.252 2.231 4.224 1.00 0.00 O ATOM 75 CB SER A 5 2.268 1.695 1.741 1.00 0.00 C ATOM 76 OG SER A 5 1.719 2.647 2.643 1.00 0.00 O ATOM 0 H SER A 5 3.926 -0.400 1.315 1.00 0.00 H new ATOM 0 HA SER A 5 4.259 2.530 1.687 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.060 1.991 0.713 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.801 0.722 1.894 1.00 0.00 H new ATOM 0 HG SER A 5 0.933 3.068 2.236 1.00 0.00 H new ATOM 82 N TYR A 6 4.027 0.032 3.796 1.00 0.00 N ATOM 83 CA TYR A 6 4.256 -0.358 5.177 1.00 0.00 C ATOM 84 C TYR A 6 3.288 0.379 6.096 1.00 0.00 C ATOM 85 O TYR A 6 3.389 0.297 7.320 1.00 0.00 O ATOM 86 CB TYR A 6 5.696 -0.035 5.566 1.00 0.00 C ATOM 87 CG TYR A 6 6.020 -0.675 6.893 1.00 0.00 C ATOM 88 CD1 TYR A 6 6.444 -2.008 6.939 1.00 0.00 C ATOM 89 CD2 TYR A 6 5.895 0.061 8.077 1.00 0.00 C ATOM 90 CE1 TYR A 6 6.748 -2.604 8.170 1.00 0.00 C ATOM 91 CE2 TYR A 6 6.197 -0.534 9.307 1.00 0.00 C ATOM 92 CZ TYR A 6 6.623 -1.867 9.353 1.00 0.00 C ATOM 93 OH TYR A 6 6.920 -2.454 10.567 1.00 0.00 O ATOM 0 H TYR A 6 3.859 -0.744 3.156 1.00 0.00 H new ATOM 0 HA TYR A 6 4.088 -1.430 5.280 1.00 0.00 H new ATOM 0 HB2 TYR A 6 6.380 -0.399 4.799 1.00 0.00 H new ATOM 0 HB3 TYR A 6 5.832 1.045 5.629 1.00 0.00 H new ATOM 0 HD1 TYR A 6 6.537 -2.577 6.026 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.565 1.089 8.041 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.079 -3.632 8.206 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.102 0.035 10.220 1.00 0.00 H new ATOM 0 HH TYR A 6 6.781 -1.804 11.287 1.00 0.00 H new ATOM 103 N GLY A 7 2.347 1.099 5.490 1.00 0.00 N ATOM 104 CA GLY A 7 1.357 1.852 6.248 1.00 0.00 C ATOM 105 C GLY A 7 0.141 2.179 5.383 1.00 0.00 C ATOM 106 O GLY A 7 -0.638 3.076 5.706 1.00 0.00 O ATOM 0 H GLY A 7 2.251 1.175 4.477 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.044 1.276 7.119 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.803 2.775 6.620 1.00 0.00 H new ATOM 110 N ALA A 8 -0.016 1.449 4.279 1.00 0.00 N ATOM 111 CA ALA A 8 -1.141 1.678 3.377 1.00 0.00 C ATOM 112 C ALA A 8 -2.462 1.359 4.078 1.00 0.00 C ATOM 113 O ALA A 8 -3.536 1.681 3.569 1.00 0.00 O ATOM 114 CB ALA A 8 -0.985 0.803 2.122 1.00 0.00 C ATOM 0 H ALA A 8 0.615 0.702 3.991 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.150 2.728 3.085 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.826 0.976 1.451 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.056 1.059 1.613 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.962 -0.248 2.411 1.00 0.00 H new ATOM 120 N GLY A 9 -2.378 0.725 5.241 1.00 0.00 N ATOM 121 CA GLY A 9 -3.579 0.374 5.989 1.00 0.00 C ATOM 122 C GLY A 9 -3.245 -0.493 7.197 1.00 0.00 C ATOM 123 O GLY A 9 -3.985 -0.517 8.180 1.00 0.00 O ATOM 0 H GLY A 9 -1.502 0.446 5.683 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.083 1.282 6.319 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.273 -0.157 5.338 1.00 0.00 H new ATOM 127 N VAL A 10 -2.132 -1.211 7.116 1.00 0.00 N ATOM 128 CA VAL A 10 -1.717 -2.082 8.209 1.00 0.00 C ATOM 129 C VAL A 10 -1.438 -1.269 9.468 1.00 0.00 C ATOM 130 O VAL A 10 -1.864 -1.639 10.559 1.00 0.00 O ATOM 131 CB VAL A 10 -0.458 -2.856 7.812 1.00 0.00 C ATOM 132 CG1 VAL A 10 0.029 -3.688 9.001 1.00 0.00 C ATOM 133 CG2 VAL A 10 -0.778 -3.783 6.637 1.00 0.00 C ATOM 0 H VAL A 10 -1.505 -1.208 6.312 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.526 -2.783 8.415 1.00 0.00 H new ATOM 0 HB VAL A 10 0.322 -2.153 7.519 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.926 -4.239 8.717 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.258 -3.028 9.837 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.750 -4.391 9.297 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.119 -4.334 6.354 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.559 -4.485 6.930 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.122 -3.190 5.789 1.00 0.00 H new ATOM 143 N ALA A 11 -0.719 -0.163 9.311 1.00 0.00 N ATOM 144 CA ALA A 11 -0.386 0.690 10.448 1.00 0.00 C ATOM 145 C ALA A 11 -1.634 1.370 11.005 1.00 0.00 C ATOM 146 O ALA A 11 -1.573 2.059 12.023 1.00 0.00 O ATOM 147 CB ALA A 11 0.626 1.756 10.023 1.00 0.00 C ATOM 0 H ALA A 11 -0.357 0.163 8.415 1.00 0.00 H new ATOM 0 HA ALA A 11 0.047 0.062 11.227 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.869 2.388 10.877 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.533 1.273 9.660 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.198 2.368 9.229 1.00 0.00 H new ATOM 153 N SER A 12 -2.760 1.184 10.327 1.00 0.00 N ATOM 154 CA SER A 12 -4.011 1.797 10.758 1.00 0.00 C ATOM 155 C SER A 12 -4.678 0.994 11.877 1.00 0.00 C ATOM 156 O SER A 12 -5.694 1.421 12.424 1.00 0.00 O ATOM 157 CB SER A 12 -4.971 1.904 9.572 1.00 0.00 C ATOM 158 OG SER A 12 -4.253 2.342 8.426 1.00 0.00 O ATOM 0 H SER A 12 -2.833 0.618 9.482 1.00 0.00 H new ATOM 0 HA SER A 12 -3.778 2.790 11.143 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.436 0.938 9.377 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.775 2.604 9.802 1.00 0.00 H new ATOM 0 HG SER A 12 -4.879 2.713 7.770 1.00 0.00 H new ATOM 164 N LEU A 13 -4.118 -0.176 12.212 1.00 0.00 N ATOM 165 CA LEU A 13 -4.697 -1.024 13.267 1.00 0.00 C ATOM 166 C LEU A 13 -3.869 -0.947 14.564 1.00 0.00 C ATOM 167 O LEU A 13 -4.425 -0.688 15.631 1.00 0.00 O ATOM 168 CB LEU A 13 -4.807 -2.493 12.761 1.00 0.00 C ATOM 169 CG LEU A 13 -6.279 -2.937 12.651 1.00 0.00 C ATOM 170 CD1 LEU A 13 -6.368 -4.199 11.788 1.00 0.00 C ATOM 171 CD2 LEU A 13 -6.827 -3.242 14.049 1.00 0.00 C ATOM 0 H LEU A 13 -3.277 -0.554 11.776 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.696 -0.656 13.499 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.324 -2.582 11.788 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.275 -3.156 13.443 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.864 -2.139 12.195 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.409 -4.514 11.710 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.977 -3.988 10.793 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.782 -4.995 12.246 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.868 -3.556 13.971 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.240 -4.040 14.504 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.763 -2.347 14.668 1.00 0.00 H new ATOM 183 N PRO A 14 -2.574 -1.165 14.508 1.00 0.00 N ATOM 184 CA PRO A 14 -1.711 -1.113 15.728 1.00 0.00 C ATOM 185 C PRO A 14 -1.887 0.192 16.510 1.00 0.00 C ATOM 186 O PRO A 14 -2.090 0.176 17.724 1.00 0.00 O ATOM 187 CB PRO A 14 -0.281 -1.232 15.174 1.00 0.00 C ATOM 188 CG PRO A 14 -0.427 -1.904 13.845 1.00 0.00 C ATOM 189 CD PRO A 14 -1.794 -1.483 13.299 1.00 0.00 C ATOM 0 HA PRO A 14 -1.964 -1.901 16.437 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.183 -0.251 15.070 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.352 -1.815 15.842 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.372 -1.603 13.167 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.366 -2.987 13.948 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.712 -0.620 12.638 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.258 -2.283 12.723 1.00 0.00 H new ATOM 197 N LEU A 15 -1.803 1.316 15.808 1.00 0.00 N ATOM 198 CA LEU A 15 -1.951 2.619 16.449 1.00 0.00 C ATOM 199 C LEU A 15 -3.364 2.792 16.997 1.00 0.00 C ATOM 200 O LEU A 15 -3.556 3.288 18.107 1.00 0.00 O ATOM 201 CB LEU A 15 -1.657 3.731 15.438 1.00 0.00 C ATOM 202 CG LEU A 15 -0.165 3.733 15.069 1.00 0.00 C ATOM 203 CD1 LEU A 15 0.047 4.657 13.864 1.00 0.00 C ATOM 204 CD2 LEU A 15 0.688 4.229 16.255 1.00 0.00 C ATOM 0 H LEU A 15 -1.635 1.353 14.803 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.244 2.678 17.276 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.260 3.586 14.542 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.936 4.697 15.858 1.00 0.00 H new ATOM 0 HG LEU A 15 0.143 2.717 14.824 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.103 4.666 13.594 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.541 4.295 13.020 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.270 5.668 14.120 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.741 4.223 15.973 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.389 5.243 16.519 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.538 3.572 17.111 1.00 0.00 H new ATOM 216 N LEU A 16 -4.346 2.384 16.205 1.00 0.00 N ATOM 217 CA LEU A 16 -5.744 2.501 16.604 1.00 0.00 C ATOM 218 C LEU A 16 -6.034 1.634 17.829 1.00 0.00 C ATOM 219 O LEU A 16 -6.770 2.044 18.727 1.00 0.00 O ATOM 220 CB LEU A 16 -6.657 2.085 15.437 1.00 0.00 C ATOM 221 CG LEU A 16 -6.807 3.239 14.425 1.00 0.00 C ATOM 222 CD1 LEU A 16 -7.687 4.368 15.002 1.00 0.00 C ATOM 223 CD2 LEU A 16 -5.421 3.797 14.071 1.00 0.00 C ATOM 0 H LEU A 16 -4.202 1.970 15.284 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.943 3.540 16.865 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.242 1.209 14.938 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.637 1.800 15.819 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.289 2.850 13.528 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.777 5.170 14.269 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -8.677 3.975 15.234 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.229 4.758 15.911 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.529 4.612 13.356 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.937 4.168 14.974 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.812 3.007 13.631 1.00 0.00 H new ATOM 235 N ASN A 17 -5.466 0.433 17.854 1.00 0.00 N ATOM 236 CA ASN A 17 -5.692 -0.479 18.970 1.00 0.00 C ATOM 237 C ASN A 17 -5.176 0.129 20.271 1.00 0.00 C ATOM 238 O ASN A 17 -5.832 0.044 21.309 1.00 0.00 O ATOM 239 CB ASN A 17 -4.976 -1.806 18.708 1.00 0.00 C ATOM 240 CG ASN A 17 -5.303 -2.802 19.815 1.00 0.00 C ATOM 241 OD1 ASN A 17 -4.510 -2.988 20.739 1.00 0.00 O ATOM 242 ND2 ASN A 17 -6.428 -3.461 19.775 1.00 0.00 N ATOM 0 H ASN A 17 -4.853 0.071 17.124 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.764 -0.654 19.063 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.282 -2.209 17.743 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.899 -1.644 18.659 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.652 -4.132 20.510 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.083 -3.305 19.009 1.00 0.00 H new ATOM 249 N VAL A 18 -4.003 0.750 20.207 1.00 0.00 N ATOM 250 CA VAL A 18 -3.415 1.378 21.385 1.00 0.00 C ATOM 251 C VAL A 18 -4.297 2.530 21.855 1.00 0.00 C ATOM 252 O VAL A 18 -4.596 2.659 23.042 1.00 0.00 O ATOM 253 CB VAL A 18 -2.014 1.896 21.051 1.00 0.00 C ATOM 254 CG1 VAL A 18 -1.463 2.712 22.222 1.00 0.00 C ATOM 255 CG2 VAL A 18 -1.088 0.708 20.780 1.00 0.00 C ATOM 0 H VAL A 18 -3.444 0.832 19.358 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.341 0.640 22.184 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.069 2.533 20.168 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.466 3.076 21.974 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.121 3.559 22.416 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.409 2.083 23.111 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.089 1.072 20.542 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.041 0.074 21.665 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.474 0.130 19.940 1.00 0.00 H new ATOM 265 N ILE A 19 -4.716 3.358 20.905 1.00 0.00 N ATOM 266 CA ILE A 19 -5.571 4.497 21.213 1.00 0.00 C ATOM 267 C ILE A 19 -6.916 4.014 21.740 1.00 0.00 C ATOM 268 O ILE A 19 -7.448 4.554 22.711 1.00 0.00 O ATOM 269 CB ILE A 19 -5.781 5.343 19.953 1.00 0.00 C ATOM 270 CG1 ILE A 19 -4.450 5.985 19.557 1.00 0.00 C ATOM 271 CG2 ILE A 19 -6.816 6.441 20.230 1.00 0.00 C ATOM 272 CD1 ILE A 19 -4.570 6.602 18.161 1.00 0.00 C ATOM 0 H ILE A 19 -4.478 3.262 19.918 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.089 5.105 21.978 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.143 4.709 19.144 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.175 6.752 20.282 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.657 5.237 19.568 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.961 7.039 19.331 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -7.763 5.984 20.519 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.461 7.081 21.038 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.620 7.058 17.882 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.825 5.825 17.440 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.351 7.363 18.165 1.00 0.00 H new ATOM 284 N ALA A 20 -7.461 2.992 21.091 1.00 0.00 N ATOM 285 CA ALA A 20 -8.748 2.439 21.497 1.00 0.00 C ATOM 286 C ALA A 20 -8.636 1.784 22.870 1.00 0.00 C ATOM 287 O ALA A 20 -9.284 2.216 23.823 1.00 0.00 O ATOM 288 CB ALA A 20 -9.222 1.405 20.474 1.00 0.00 C ATOM 0 H ALA A 20 -7.035 2.532 20.286 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.472 3.252 21.550 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.184 0.998 20.787 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.329 1.880 19.499 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.492 0.599 20.407 1.00 0.00 H new HETATM 294 N NH2 A 21 -7.846 0.759 23.029 1.00 0.00 N TER 297 NH2 A 21