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 -16:sc= 0.773 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0207 K(o=-0.021,f=-1) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.895 -4.939 -2.503 1.00 0.00 C HETATM 2 O ACE A 0 6.511 -4.274 -3.335 1.00 0.00 O HETATM 3 CH3 ACE A 0 6.563 -5.388 -1.209 1.00 0.00 C HETATM 0 H1 ACE A 0 6.018 -4.980 -0.358 1.00 0.00 H new HETATM 0 H2 ACE A 0 6.557 -6.477 -1.155 1.00 0.00 H new HETATM 0 H3 ACE A 0 7.592 -5.029 -1.187 1.00 0.00 H new ATOM 7 N LEU A 1 4.627 -5.306 -2.664 1.00 0.00 N ATOM 8 CA LEU A 1 3.882 -4.934 -3.859 1.00 0.00 C ATOM 9 C LEU A 1 3.748 -3.416 -3.953 1.00 0.00 C ATOM 10 O LEU A 1 3.889 -2.837 -5.030 1.00 0.00 O ATOM 11 CB LEU A 1 2.488 -5.568 -3.822 1.00 0.00 C ATOM 12 CG LEU A 1 2.593 -7.092 -4.001 1.00 0.00 C ATOM 13 CD1 LEU A 1 1.244 -7.730 -3.654 1.00 0.00 C ATOM 14 CD2 LEU A 1 2.971 -7.445 -5.454 1.00 0.00 C ATOM 0 H LEU A 1 4.099 -5.856 -1.987 1.00 0.00 H new ATOM 0 HA LEU A 1 4.424 -5.296 -4.732 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.001 -5.338 -2.874 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.866 -5.144 -4.611 1.00 0.00 H new ATOM 0 HG LEU A 1 3.370 -7.474 -3.339 1.00 0.00 H new ATOM 0 HD11 LEU A 1 1.310 -8.811 -3.778 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.987 -7.499 -2.620 1.00 0.00 H new ATOM 0 HD13 LEU A 1 0.474 -7.335 -4.316 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.040 -8.528 -5.559 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.208 -7.063 -6.132 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.933 -6.995 -5.699 1.00 0.00 H new ATOM 26 N GLY A 2 3.479 -2.778 -2.817 1.00 0.00 N ATOM 27 CA GLY A 2 3.331 -1.326 -2.781 1.00 0.00 C ATOM 28 C GLY A 2 2.466 -0.895 -1.603 1.00 0.00 C ATOM 29 O GLY A 2 2.621 0.206 -1.075 1.00 0.00 O ATOM 0 H GLY A 2 3.360 -3.240 -1.915 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.313 -0.858 -2.706 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.883 -0.979 -3.712 1.00 0.00 H new ATOM 33 N LEU A 3 1.553 -1.772 -1.193 1.00 0.00 N ATOM 34 CA LEU A 3 0.664 -1.477 -0.070 1.00 0.00 C ATOM 35 C LEU A 3 1.312 -1.893 1.247 1.00 0.00 C ATOM 36 O LEU A 3 0.765 -1.651 2.321 1.00 0.00 O ATOM 37 CB LEU A 3 -0.662 -2.224 -0.241 1.00 0.00 C ATOM 38 CG LEU A 3 -1.397 -1.723 -1.493 1.00 0.00 C ATOM 39 CD1 LEU A 3 -2.626 -2.604 -1.732 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.838 -0.256 -1.308 1.00 0.00 C ATOM 0 H LEU A 3 1.409 -2.688 -1.618 1.00 0.00 H new ATOM 0 HA LEU A 3 0.478 -0.403 -0.052 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.476 -3.295 -0.324 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.287 -2.076 0.640 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.726 -1.777 -2.350 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.156 -2.257 -2.619 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.310 -3.637 -1.879 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.288 -2.546 -0.868 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.357 0.084 -2.204 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.507 -0.183 -0.451 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.961 0.369 -1.138 1.00 0.00 H new ATOM 52 N LEU A 4 2.478 -2.521 1.156 1.00 0.00 N ATOM 53 CA LEU A 4 3.190 -2.963 2.351 1.00 0.00 C ATOM 54 C LEU A 4 3.558 -1.754 3.213 1.00 0.00 C ATOM 55 O LEU A 4 3.406 -1.774 4.434 1.00 0.00 O ATOM 56 CB LEU A 4 4.460 -3.720 1.932 1.00 0.00 C ATOM 57 CG LEU A 4 4.954 -4.634 3.068 1.00 0.00 C ATOM 58 CD1 LEU A 4 6.058 -5.546 2.523 1.00 0.00 C ATOM 59 CD2 LEU A 4 5.498 -3.796 4.247 1.00 0.00 C ATOM 0 H LEU A 4 2.948 -2.735 0.276 1.00 0.00 H new ATOM 0 HA LEU A 4 2.551 -3.626 2.934 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.256 -4.316 1.043 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.242 -3.008 1.666 1.00 0.00 H new ATOM 0 HG LEU A 4 4.121 -5.233 3.435 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.417 -6.199 3.319 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.661 -6.151 1.708 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.883 -4.937 2.154 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.842 -4.462 5.039 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.330 -3.181 3.903 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.707 -3.153 4.632 1.00 0.00 H new ATOM 71 N SER A 5 4.034 -0.700 2.559 1.00 0.00 N ATOM 72 CA SER A 5 4.423 0.521 3.260 1.00 0.00 C ATOM 73 C SER A 5 3.201 1.361 3.620 1.00 0.00 C ATOM 74 O SER A 5 3.327 2.419 4.237 1.00 0.00 O ATOM 75 CB SER A 5 5.368 1.344 2.385 1.00 0.00 C ATOM 76 OG SER A 5 5.770 2.508 3.095 1.00 0.00 O ATOM 0 H SER A 5 4.160 -0.665 1.547 1.00 0.00 H new ATOM 0 HA SER A 5 4.930 0.235 4.182 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.241 0.750 2.113 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.871 1.624 1.456 1.00 0.00 H new ATOM 0 HG SER A 5 5.166 2.653 3.853 1.00 0.00 H new ATOM 82 N TYR A 6 2.020 0.898 3.220 1.00 0.00 N ATOM 83 CA TYR A 6 0.792 1.635 3.501 1.00 0.00 C ATOM 84 C TYR A 6 0.618 1.824 5.004 1.00 0.00 C ATOM 85 O TYR A 6 0.348 2.931 5.472 1.00 0.00 O ATOM 86 CB TYR A 6 -0.411 0.869 2.946 1.00 0.00 C ATOM 87 CG TYR A 6 -1.669 1.681 3.136 1.00 0.00 C ATOM 88 CD1 TYR A 6 -2.399 1.580 4.325 1.00 0.00 C ATOM 89 CD2 TYR A 6 -2.110 2.528 2.113 1.00 0.00 C ATOM 90 CE1 TYR A 6 -3.570 2.328 4.491 1.00 0.00 C ATOM 91 CE2 TYR A 6 -3.279 3.276 2.279 1.00 0.00 C ATOM 92 CZ TYR A 6 -4.012 3.177 3.469 1.00 0.00 C ATOM 93 OH TYR A 6 -5.167 3.913 3.631 1.00 0.00 O ATOM 0 H TYR A 6 1.888 0.027 2.706 1.00 0.00 H new ATOM 0 HA TYR A 6 0.857 2.613 3.024 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.261 0.657 1.887 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.507 -0.091 3.453 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.059 0.925 5.114 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.547 2.604 1.195 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.134 2.250 5.409 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.617 3.931 1.490 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.328 4.450 2.827 1.00 0.00 H new ATOM 103 N GLY A 7 0.781 0.739 5.759 1.00 0.00 N ATOM 104 CA GLY A 7 0.648 0.789 7.218 1.00 0.00 C ATOM 105 C GLY A 7 2.016 0.715 7.884 1.00 0.00 C ATOM 106 O GLY A 7 2.115 0.606 9.105 1.00 0.00 O ATOM 0 H GLY A 7 1.005 -0.184 5.388 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.144 1.710 7.511 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.026 -0.038 7.560 1.00 0.00 H new ATOM 110 N ALA A 8 3.069 0.754 7.071 1.00 0.00 N ATOM 111 CA ALA A 8 4.426 0.668 7.593 1.00 0.00 C ATOM 112 C ALA A 8 4.638 -0.691 8.258 1.00 0.00 C ATOM 113 O ALA A 8 5.751 -1.042 8.652 1.00 0.00 O ATOM 114 CB ALA A 8 4.665 1.793 8.597 1.00 0.00 C ATOM 0 H ALA A 8 3.008 0.844 6.057 1.00 0.00 H new ATOM 0 HA ALA A 8 5.136 0.772 6.773 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.681 1.725 8.985 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.529 2.756 8.104 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.956 1.703 9.420 1.00 0.00 H new ATOM 120 N GLY A 9 3.550 -1.443 8.375 1.00 0.00 N ATOM 121 CA GLY A 9 3.567 -2.757 8.980 1.00 0.00 C ATOM 122 C GLY A 9 2.129 -3.204 9.152 1.00 0.00 C ATOM 123 O GLY A 9 1.755 -4.313 8.773 1.00 0.00 O ATOM 0 H GLY A 9 2.629 -1.151 8.049 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.113 -3.460 8.352 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.076 -2.728 9.943 1.00 0.00 H new ATOM 127 N VAL A 10 1.324 -2.302 9.715 1.00 0.00 N ATOM 128 CA VAL A 10 -0.093 -2.559 9.941 1.00 0.00 C ATOM 129 C VAL A 10 -0.896 -1.260 9.896 1.00 0.00 C ATOM 130 O VAL A 10 -1.587 -0.978 8.918 1.00 0.00 O ATOM 131 CB VAL A 10 -0.287 -3.205 11.304 1.00 0.00 C ATOM 132 CG1 VAL A 10 -1.761 -3.557 11.491 1.00 0.00 C ATOM 133 CG2 VAL A 10 0.565 -4.465 11.392 1.00 0.00 C ATOM 0 H VAL A 10 1.635 -1.381 10.024 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.446 -3.225 9.153 1.00 0.00 H new ATOM 0 HB VAL A 10 0.018 -2.512 12.088 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.903 -4.020 12.467 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.362 -2.650 11.429 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.071 -4.252 10.711 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.427 -4.930 12.368 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.263 -5.164 10.612 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.615 -4.204 11.259 1.00 0.00 H new ATOM 143 N ALA A 11 -0.810 -0.482 10.976 1.00 0.00 N ATOM 144 CA ALA A 11 -1.536 0.783 11.071 1.00 0.00 C ATOM 145 C ALA A 11 -3.046 0.560 11.028 1.00 0.00 C ATOM 146 O ALA A 11 -3.822 1.484 11.273 1.00 0.00 O ATOM 147 CB ALA A 11 -1.124 1.706 9.927 1.00 0.00 C ATOM 0 H ALA A 11 -0.245 -0.706 11.795 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.284 1.244 12.026 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.669 2.647 10.004 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.053 1.901 9.985 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.355 1.230 8.974 1.00 0.00 H new ATOM 153 N SER A 12 -3.457 -0.667 10.717 1.00 0.00 N ATOM 154 CA SER A 12 -4.878 -1.000 10.647 1.00 0.00 C ATOM 155 C SER A 12 -5.382 -1.479 12.004 1.00 0.00 C ATOM 156 O SER A 12 -6.543 -1.869 12.142 1.00 0.00 O ATOM 157 CB SER A 12 -5.104 -2.094 9.604 1.00 0.00 C ATOM 158 OG SER A 12 -4.493 -3.300 10.044 1.00 0.00 O ATOM 0 H SER A 12 -2.830 -1.444 10.510 1.00 0.00 H new ATOM 0 HA SER A 12 -5.430 -0.104 10.362 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.172 -2.250 9.450 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.684 -1.790 8.645 1.00 0.00 H new ATOM 0 HG SER A 12 -4.639 -4.003 9.377 1.00 0.00 H new ATOM 164 N LEU A 13 -4.503 -1.455 13.006 1.00 0.00 N ATOM 165 CA LEU A 13 -4.874 -1.900 14.352 1.00 0.00 C ATOM 166 C LEU A 13 -4.091 -1.137 15.437 1.00 0.00 C ATOM 167 O LEU A 13 -4.697 -0.615 16.373 1.00 0.00 O ATOM 168 CB LEU A 13 -4.643 -3.433 14.479 1.00 0.00 C ATOM 169 CG LEU A 13 -5.965 -4.175 14.743 1.00 0.00 C ATOM 170 CD1 LEU A 13 -5.765 -5.674 14.498 1.00 0.00 C ATOM 171 CD2 LEU A 13 -6.395 -3.952 16.195 1.00 0.00 C ATOM 0 H LEU A 13 -3.539 -1.136 12.915 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.931 -1.683 14.506 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.187 -3.812 13.564 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.943 -3.632 15.290 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.735 -3.794 14.072 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.701 -6.201 14.685 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.457 -5.836 13.465 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.995 -6.053 15.170 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.331 -4.478 16.382 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.625 -4.333 16.865 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.535 -2.886 16.373 1.00 0.00 H new ATOM 183 N PRO A 14 -2.781 -1.069 15.359 1.00 0.00 N ATOM 184 CA PRO A 14 -1.967 -0.359 16.397 1.00 0.00 C ATOM 185 C PRO A 14 -2.432 1.082 16.621 1.00 0.00 C ATOM 186 O PRO A 14 -2.569 1.523 17.762 1.00 0.00 O ATOM 187 CB PRO A 14 -0.536 -0.413 15.839 1.00 0.00 C ATOM 188 CG PRO A 14 -0.530 -1.600 14.932 1.00 0.00 C ATOM 189 CD PRO A 14 -1.921 -1.642 14.305 1.00 0.00 C ATOM 0 HA PRO A 14 -2.058 -0.825 17.378 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.286 0.500 15.299 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.197 -0.521 16.638 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.242 -1.506 14.168 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.321 -2.516 15.485 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.967 -1.058 13.386 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.218 -2.660 14.051 1.00 0.00 H new ATOM 197 N LEU A 15 -2.681 1.807 15.534 1.00 0.00 N ATOM 198 CA LEU A 15 -3.139 3.188 15.647 1.00 0.00 C ATOM 199 C LEU A 15 -4.511 3.236 16.309 1.00 0.00 C ATOM 200 O LEU A 15 -4.774 4.085 17.161 1.00 0.00 O ATOM 201 CB LEU A 15 -3.219 3.838 14.264 1.00 0.00 C ATOM 202 CG LEU A 15 -1.812 4.005 13.669 1.00 0.00 C ATOM 203 CD1 LEU A 15 -1.935 4.504 12.224 1.00 0.00 C ATOM 204 CD2 LEU A 15 -0.993 5.019 14.497 1.00 0.00 C ATOM 0 H LEU A 15 -2.575 1.467 14.578 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.424 3.737 16.260 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.830 3.225 13.602 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.707 4.810 14.339 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.299 3.043 13.690 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.940 4.625 11.795 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.498 3.780 11.636 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.454 5.463 12.213 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.001 5.126 14.062 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.497 5.985 14.491 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.904 4.663 15.523 1.00 0.00 H new ATOM 216 N LEU A 16 -5.381 2.315 15.907 1.00 0.00 N ATOM 217 CA LEU A 16 -6.728 2.249 16.458 1.00 0.00 C ATOM 218 C LEU A 16 -6.678 1.923 17.946 1.00 0.00 C ATOM 219 O LEU A 16 -7.455 2.459 18.735 1.00 0.00 O ATOM 220 CB LEU A 16 -7.539 1.182 15.722 1.00 0.00 C ATOM 221 CG LEU A 16 -7.444 1.412 14.210 1.00 0.00 C ATOM 222 CD1 LEU A 16 -8.262 0.343 13.481 1.00 0.00 C ATOM 223 CD2 LEU A 16 -7.980 2.809 13.855 1.00 0.00 C ATOM 0 H LEU A 16 -5.177 1.606 15.203 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.206 3.220 16.327 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.164 0.190 15.973 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.581 1.219 16.040 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.401 1.346 13.901 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.196 0.505 12.405 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.869 -0.644 13.724 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.304 0.406 13.794 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.908 2.963 12.778 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.022 2.888 14.164 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.390 3.567 14.370 1.00 0.00 H new ATOM 235 N ASN A 17 -5.759 1.041 18.320 1.00 0.00 N ATOM 236 CA ASN A 17 -5.617 0.647 19.717 1.00 0.00 C ATOM 237 C ASN A 17 -5.267 1.855 20.577 1.00 0.00 C ATOM 238 O ASN A 17 -5.787 2.013 21.681 1.00 0.00 O ATOM 239 CB ASN A 17 -4.521 -0.412 19.850 1.00 0.00 C ATOM 240 CG ASN A 17 -4.529 -0.995 21.259 1.00 0.00 C ATOM 241 OD1 ASN A 17 -5.592 -1.178 21.853 1.00 0.00 O ATOM 242 ND2 ASN A 17 -3.398 -1.298 21.836 1.00 0.00 N ATOM 0 H ASN A 17 -5.105 0.588 17.681 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.565 0.233 20.059 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.679 -1.205 19.118 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.548 0.030 19.636 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.395 -1.686 22.779 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.518 -1.146 21.344 1.00 0.00 H new ATOM 249 N VAL A 18 -4.389 2.711 20.063 1.00 0.00 N ATOM 250 CA VAL A 18 -3.988 3.906 20.796 1.00 0.00 C ATOM 251 C VAL A 18 -5.199 4.808 21.013 1.00 0.00 C ATOM 252 O VAL A 18 -5.432 5.300 22.117 1.00 0.00 O ATOM 253 CB VAL A 18 -2.909 4.661 20.016 1.00 0.00 C ATOM 254 CG1 VAL A 18 -2.611 5.995 20.703 1.00 0.00 C ATOM 255 CG2 VAL A 18 -1.633 3.817 19.971 1.00 0.00 C ATOM 0 H VAL A 18 -3.946 2.601 19.151 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.583 3.611 21.764 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.262 4.849 19.002 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.842 6.528 20.144 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.519 6.597 20.737 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.259 5.811 21.718 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.862 4.352 19.416 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.285 3.630 20.987 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.842 2.868 19.478 1.00 0.00 H new ATOM 265 N ILE A 19 -5.972 5.009 19.951 1.00 0.00 N ATOM 266 CA ILE A 19 -7.166 5.841 20.033 1.00 0.00 C ATOM 267 C ILE A 19 -8.169 5.198 20.985 1.00 0.00 C ATOM 268 O ILE A 19 -8.780 5.875 21.814 1.00 0.00 O ATOM 269 CB ILE A 19 -7.796 5.988 18.642 1.00 0.00 C ATOM 270 CG1 ILE A 19 -6.861 6.789 17.715 1.00 0.00 C ATOM 271 CG2 ILE A 19 -9.154 6.692 18.752 1.00 0.00 C ATOM 272 CD1 ILE A 19 -6.572 8.193 18.277 1.00 0.00 C ATOM 0 H ILE A 19 -5.795 4.610 19.029 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.892 6.828 20.406 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.944 4.995 18.218 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.924 6.248 17.587 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.315 6.878 16.728 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.594 6.792 17.760 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.818 6.104 19.386 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -9.017 7.681 19.189 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.910 8.728 17.597 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.507 8.743 18.380 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.094 8.103 19.253 1.00 0.00 H new ATOM 284 N ALA A 20 -8.331 3.887 20.857 1.00 0.00 N ATOM 285 CA ALA A 20 -9.258 3.150 21.706 1.00 0.00 C ATOM 286 C ALA A 20 -8.664 2.952 23.096 1.00 0.00 C ATOM 287 O ALA A 20 -9.394 2.735 24.063 1.00 0.00 O ATOM 288 CB ALA A 20 -9.568 1.788 21.082 1.00 0.00 C ATOM 0 H ALA A 20 -7.834 3.314 20.175 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.179 3.726 21.794 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.262 1.244 21.723 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.018 1.932 20.100 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.645 1.217 20.978 1.00 0.00 H new HETATM 294 N NH2 A 21 -7.370 3.016 23.254 1.00 0.00 N TER 297 NH2 A 21