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 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.0018) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.706 -7.029 0.676 1.00 0.00 C HETATM 2 O ACE A 0 4.873 -7.300 -0.192 1.00 0.00 O HETATM 3 CH3 ACE A 0 5.551 -7.570 2.094 1.00 0.00 C HETATM 0 H1 ACE A 0 6.416 -8.183 2.346 1.00 0.00 H new HETATM 0 H2 ACE A 0 5.479 -6.738 2.795 1.00 0.00 H new HETATM 0 H3 ACE A 0 4.647 -8.176 2.155 1.00 0.00 H new ATOM 7 N LEU A 1 6.775 -6.265 0.450 1.00 0.00 N ATOM 8 CA LEU A 1 7.044 -5.678 -0.867 1.00 0.00 C ATOM 9 C LEU A 1 5.746 -5.284 -1.570 1.00 0.00 C ATOM 10 O LEU A 1 5.662 -5.305 -2.798 1.00 0.00 O ATOM 11 CB LEU A 1 7.813 -6.679 -1.734 1.00 0.00 C ATOM 12 CG LEU A 1 9.191 -6.955 -1.113 1.00 0.00 C ATOM 13 CD1 LEU A 1 9.834 -8.150 -1.824 1.00 0.00 C ATOM 14 CD2 LEU A 1 10.104 -5.719 -1.247 1.00 0.00 C ATOM 0 H LEU A 1 7.470 -6.037 1.161 1.00 0.00 H new ATOM 0 HA LEU A 1 7.643 -4.779 -0.722 1.00 0.00 H new ATOM 0 HB2 LEU A 1 7.250 -7.608 -1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 1 7.931 -6.284 -2.743 1.00 0.00 H new ATOM 0 HG LEU A 1 9.064 -7.178 -0.054 1.00 0.00 H new ATOM 0 HD11 LEU A 1 10.812 -8.350 -1.387 1.00 0.00 H new ATOM 0 HD12 LEU A 1 9.198 -9.028 -1.708 1.00 0.00 H new ATOM 0 HD13 LEU A 1 9.950 -7.924 -2.884 1.00 0.00 H new ATOM 0 HD21 LEU A 1 11.075 -5.934 -0.801 1.00 0.00 H new ATOM 0 HD22 LEU A 1 10.234 -5.476 -2.301 1.00 0.00 H new ATOM 0 HD23 LEU A 1 9.648 -4.873 -0.733 1.00 0.00 H new ATOM 26 N GLY A 2 4.737 -4.929 -0.781 1.00 0.00 N ATOM 27 CA GLY A 2 3.444 -4.533 -1.332 1.00 0.00 C ATOM 28 C GLY A 2 2.693 -3.635 -0.354 1.00 0.00 C ATOM 29 O GLY A 2 2.268 -2.535 -0.706 1.00 0.00 O ATOM 0 H GLY A 2 4.788 -4.907 0.237 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.591 -4.008 -2.276 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.849 -5.420 -1.550 1.00 0.00 H new ATOM 33 N LEU A 3 2.537 -4.110 0.879 1.00 0.00 N ATOM 34 CA LEU A 3 1.840 -3.341 1.906 1.00 0.00 C ATOM 35 C LEU A 3 2.794 -2.358 2.576 1.00 0.00 C ATOM 36 O LEU A 3 2.367 -1.474 3.319 1.00 0.00 O ATOM 37 CB LEU A 3 1.255 -4.282 2.963 1.00 0.00 C ATOM 38 CG LEU A 3 0.157 -5.165 2.350 1.00 0.00 C ATOM 39 CD1 LEU A 3 -0.271 -6.213 3.381 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.062 -4.308 1.951 1.00 0.00 C ATOM 0 H LEU A 3 2.882 -5.018 1.190 1.00 0.00 H new ATOM 0 HA LEU A 3 1.033 -2.785 1.429 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.045 -4.909 3.377 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.844 -3.701 3.788 1.00 0.00 H new ATOM 0 HG LEU A 3 0.547 -5.654 1.457 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.050 -6.845 2.955 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.587 -6.828 3.652 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.655 -5.713 4.270 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.831 -4.948 1.518 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.460 -3.809 2.834 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.757 -3.561 1.218 1.00 0.00 H new ATOM 52 N LEU A 4 4.087 -2.516 2.313 1.00 0.00 N ATOM 53 CA LEU A 4 5.084 -1.630 2.903 1.00 0.00 C ATOM 54 C LEU A 4 4.866 -0.199 2.421 1.00 0.00 C ATOM 55 O LEU A 4 4.924 0.747 3.207 1.00 0.00 O ATOM 56 CB LEU A 4 6.492 -2.083 2.506 1.00 0.00 C ATOM 57 CG LEU A 4 6.811 -3.452 3.122 1.00 0.00 C ATOM 58 CD1 LEU A 4 8.184 -3.912 2.619 1.00 0.00 C ATOM 59 CD2 LEU A 4 6.822 -3.362 4.662 1.00 0.00 C ATOM 0 H LEU A 4 4.466 -3.240 1.703 1.00 0.00 H new ATOM 0 HA LEU A 4 4.981 -1.668 3.987 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.569 -2.139 1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.224 -1.348 2.840 1.00 0.00 H new ATOM 0 HG LEU A 4 6.045 -4.169 2.826 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.422 -4.884 3.050 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.165 -3.992 1.532 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.942 -3.188 2.917 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.050 -4.342 5.082 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.580 -2.646 4.979 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.844 -3.035 5.014 1.00 0.00 H new ATOM 71 N SER A 5 4.610 -0.048 1.124 1.00 0.00 N ATOM 72 CA SER A 5 4.380 1.273 0.544 1.00 0.00 C ATOM 73 C SER A 5 2.910 1.663 0.673 1.00 0.00 C ATOM 74 O SER A 5 2.583 2.718 1.213 1.00 0.00 O ATOM 75 CB SER A 5 4.786 1.267 -0.930 1.00 0.00 C ATOM 76 OG SER A 5 6.183 1.020 -1.025 1.00 0.00 O ATOM 0 H SER A 5 4.557 -0.819 0.458 1.00 0.00 H new ATOM 0 HA SER A 5 4.984 2.003 1.084 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.231 0.500 -1.470 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.541 2.223 -1.392 1.00 0.00 H new ATOM 0 HG SER A 5 6.451 1.013 -1.968 1.00 0.00 H new ATOM 82 N TYR A 6 2.030 0.796 0.185 1.00 0.00 N ATOM 83 CA TYR A 6 0.595 1.049 0.260 1.00 0.00 C ATOM 84 C TYR A 6 0.137 1.099 1.714 1.00 0.00 C ATOM 85 O TYR A 6 -0.610 1.993 2.113 1.00 0.00 O ATOM 86 CB TYR A 6 -0.167 -0.051 -0.484 1.00 0.00 C ATOM 87 CG TYR A 6 -1.654 0.164 -0.327 1.00 0.00 C ATOM 88 CD1 TYR A 6 -2.338 1.011 -1.209 1.00 0.00 C ATOM 89 CD2 TYR A 6 -2.350 -0.490 0.695 1.00 0.00 C ATOM 90 CE1 TYR A 6 -3.718 1.203 -1.064 1.00 0.00 C ATOM 91 CE2 TYR A 6 -3.729 -0.295 0.840 1.00 0.00 C ATOM 92 CZ TYR A 6 -4.413 0.550 -0.040 1.00 0.00 C ATOM 93 OH TYR A 6 -5.773 0.738 0.100 1.00 0.00 O ATOM 0 H TYR A 6 2.283 -0.084 -0.265 1.00 0.00 H new ATOM 0 HA TYR A 6 0.387 2.012 -0.206 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.102 -0.042 -1.540 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.112 -1.029 -0.092 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -1.802 1.515 -2.000 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.823 -1.146 1.373 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.246 1.856 -1.743 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.265 -0.797 1.632 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.100 0.211 0.859 1.00 0.00 H new ATOM 103 N GLY A 7 0.585 0.121 2.500 1.00 0.00 N ATOM 104 CA GLY A 7 0.213 0.046 3.911 1.00 0.00 C ATOM 105 C GLY A 7 1.182 0.832 4.784 1.00 0.00 C ATOM 106 O GLY A 7 1.282 0.583 5.984 1.00 0.00 O ATOM 0 H GLY A 7 1.203 -0.627 2.185 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.796 0.435 4.044 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.197 -0.996 4.230 1.00 0.00 H new ATOM 110 N ALA A 8 1.892 1.783 4.181 1.00 0.00 N ATOM 111 CA ALA A 8 2.844 2.598 4.930 1.00 0.00 C ATOM 112 C ALA A 8 2.128 3.319 6.068 1.00 0.00 C ATOM 113 O ALA A 8 1.798 4.501 5.961 1.00 0.00 O ATOM 114 CB ALA A 8 3.497 3.624 4.003 1.00 0.00 C ATOM 0 H ALA A 8 1.828 2.006 3.188 1.00 0.00 H new ATOM 0 HA ALA A 8 3.615 1.948 5.344 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.206 4.228 4.570 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.022 3.107 3.200 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.729 4.270 3.577 1.00 0.00 H new ATOM 120 N GLY A 9 1.867 2.585 7.147 1.00 0.00 N ATOM 121 CA GLY A 9 1.165 3.128 8.305 1.00 0.00 C ATOM 122 C GLY A 9 0.150 2.103 8.780 1.00 0.00 C ATOM 123 O GLY A 9 -0.998 2.427 9.079 1.00 0.00 O ATOM 0 H GLY A 9 2.134 1.605 7.242 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.872 3.358 9.102 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.666 4.061 8.042 1.00 0.00 H new ATOM 127 N VAL A 10 0.593 0.853 8.817 1.00 0.00 N ATOM 128 CA VAL A 10 -0.262 -0.250 9.219 1.00 0.00 C ATOM 129 C VAL A 10 -0.795 -0.048 10.630 1.00 0.00 C ATOM 130 O VAL A 10 -1.859 -0.559 10.980 1.00 0.00 O ATOM 131 CB VAL A 10 0.524 -1.557 9.148 1.00 0.00 C ATOM 132 CG1 VAL A 10 1.121 -1.718 7.749 1.00 0.00 C ATOM 133 CG2 VAL A 10 1.653 -1.540 10.184 1.00 0.00 C ATOM 0 H VAL A 10 1.545 0.580 8.572 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.112 -0.291 8.538 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.146 -2.391 9.358 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.682 -2.651 7.698 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.319 -1.736 7.011 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.788 -0.882 7.540 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.211 -2.475 10.129 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.323 -0.705 9.978 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.229 -1.428 11.182 1.00 0.00 H new ATOM 143 N ALA A 11 -0.056 0.702 11.437 1.00 0.00 N ATOM 144 CA ALA A 11 -0.474 0.965 12.807 1.00 0.00 C ATOM 145 C ALA A 11 -1.662 1.926 12.833 1.00 0.00 C ATOM 146 O ALA A 11 -1.892 2.611 13.829 1.00 0.00 O ATOM 147 CB ALA A 11 0.689 1.573 13.588 1.00 0.00 C ATOM 0 H ALA A 11 0.828 1.135 11.170 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.776 0.023 13.266 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.375 1.770 14.613 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.528 0.877 13.592 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.995 2.507 13.117 1.00 0.00 H new ATOM 153 N SER A 12 -2.400 1.987 11.725 1.00 0.00 N ATOM 154 CA SER A 12 -3.548 2.885 11.619 1.00 0.00 C ATOM 155 C SER A 12 -4.829 2.253 12.164 1.00 0.00 C ATOM 156 O SER A 12 -5.860 2.920 12.244 1.00 0.00 O ATOM 157 CB SER A 12 -3.762 3.272 10.153 1.00 0.00 C ATOM 158 OG SER A 12 -4.128 2.116 9.411 1.00 0.00 O ATOM 0 H SER A 12 -2.224 1.427 10.891 1.00 0.00 H new ATOM 0 HA SER A 12 -3.329 3.767 12.220 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.541 4.030 10.075 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.851 3.708 9.743 1.00 0.00 H new ATOM 0 HG SER A 12 -4.267 2.360 8.472 1.00 0.00 H new ATOM 164 N LEU A 13 -4.775 0.971 12.534 1.00 0.00 N ATOM 165 CA LEU A 13 -5.967 0.285 13.062 1.00 0.00 C ATOM 166 C LEU A 13 -5.632 -0.607 14.271 1.00 0.00 C ATOM 167 O LEU A 13 -6.338 -0.564 15.279 1.00 0.00 O ATOM 168 CB LEU A 13 -6.625 -0.561 11.935 1.00 0.00 C ATOM 169 CG LEU A 13 -8.127 -0.231 11.794 1.00 0.00 C ATOM 170 CD1 LEU A 13 -8.303 1.083 11.028 1.00 0.00 C ATOM 171 CD2 LEU A 13 -8.826 -1.358 11.027 1.00 0.00 C ATOM 0 H LEU A 13 -3.937 0.392 12.481 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.666 1.047 13.407 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.118 -0.370 10.990 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.502 -1.622 12.154 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.565 -0.132 12.787 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.365 1.309 10.933 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.808 1.889 11.569 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.862 0.988 10.036 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.886 -1.127 10.927 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.380 -1.455 10.037 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.709 -2.295 11.571 1.00 0.00 H new ATOM 183 N PRO A 14 -4.605 -1.421 14.195 1.00 0.00 N ATOM 184 CA PRO A 14 -4.238 -2.339 15.319 1.00 0.00 C ATOM 185 C PRO A 14 -3.828 -1.574 16.579 1.00 0.00 C ATOM 186 O PRO A 14 -4.540 -1.589 17.583 1.00 0.00 O ATOM 187 CB PRO A 14 -3.066 -3.175 14.751 1.00 0.00 C ATOM 188 CG PRO A 14 -3.112 -2.966 13.266 1.00 0.00 C ATOM 189 CD PRO A 14 -3.685 -1.569 13.060 1.00 0.00 C ATOM 0 HA PRO A 14 -5.078 -2.956 15.636 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.112 -2.847 15.165 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.177 -4.230 15.003 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.117 -3.049 12.829 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.736 -3.719 12.784 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.906 -0.807 13.070 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.204 -1.482 12.105 1.00 0.00 H new ATOM 197 N LEU A 15 -2.681 -0.908 16.518 1.00 0.00 N ATOM 198 CA LEU A 15 -2.191 -0.144 17.659 1.00 0.00 C ATOM 199 C LEU A 15 -3.129 1.020 17.966 1.00 0.00 C ATOM 200 O LEU A 15 -3.370 1.344 19.127 1.00 0.00 O ATOM 201 CB LEU A 15 -0.780 0.383 17.380 1.00 0.00 C ATOM 202 CG LEU A 15 0.216 -0.785 17.338 1.00 0.00 C ATOM 203 CD1 LEU A 15 1.564 -0.275 16.815 1.00 0.00 C ATOM 204 CD2 LEU A 15 0.396 -1.397 18.747 1.00 0.00 C ATOM 0 H LEU A 15 -2.076 -0.881 15.697 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.157 -0.805 18.525 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.764 0.920 16.432 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.488 1.093 18.154 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.169 -1.560 16.675 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.277 -1.099 16.782 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.435 0.133 15.813 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.940 0.504 17.478 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.105 -2.223 18.697 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.774 -0.635 19.429 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.564 -1.765 19.109 1.00 0.00 H new ATOM 216 N LEU A 16 -3.654 1.645 16.919 1.00 0.00 N ATOM 217 CA LEU A 16 -4.561 2.775 17.099 1.00 0.00 C ATOM 218 C LEU A 16 -5.764 2.345 17.935 1.00 0.00 C ATOM 219 O LEU A 16 -6.209 3.073 18.822 1.00 0.00 O ATOM 220 CB LEU A 16 -5.034 3.283 15.729 1.00 0.00 C ATOM 221 CG LEU A 16 -6.031 4.441 15.892 1.00 0.00 C ATOM 222 CD1 LEU A 16 -5.395 5.585 16.698 1.00 0.00 C ATOM 223 CD2 LEU A 16 -6.433 4.947 14.503 1.00 0.00 C ATOM 0 H LEU A 16 -3.471 1.394 15.947 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.035 3.577 17.617 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.177 3.615 15.143 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.502 2.469 15.176 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.911 4.088 16.429 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.113 6.398 16.805 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.110 5.220 17.685 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.510 5.949 16.176 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.141 5.769 14.606 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.547 5.295 13.972 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.898 4.137 13.941 1.00 0.00 H new ATOM 235 N ASN A 17 -6.270 1.152 17.650 1.00 0.00 N ATOM 236 CA ASN A 17 -7.412 0.616 18.380 1.00 0.00 C ATOM 237 C ASN A 17 -7.072 0.434 19.858 1.00 0.00 C ATOM 238 O ASN A 17 -7.905 0.681 20.729 1.00 0.00 O ATOM 239 CB ASN A 17 -7.830 -0.728 17.777 1.00 0.00 C ATOM 240 CG ASN A 17 -8.948 -1.347 18.608 1.00 0.00 C ATOM 241 OD1 ASN A 17 -8.703 -2.260 19.400 1.00 0.00 O ATOM 242 ND2 ASN A 17 -10.168 -0.906 18.473 1.00 0.00 N ATOM 0 H ASN A 17 -5.909 0.538 16.920 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.237 1.324 18.298 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.165 -0.586 16.749 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.975 -1.403 17.743 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -10.922 -1.316 19.023 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.368 -0.151 17.817 1.00 0.00 H new ATOM 249 N VAL A 18 -5.846 -0.003 20.133 1.00 0.00 N ATOM 250 CA VAL A 18 -5.413 -0.215 21.511 1.00 0.00 C ATOM 251 C VAL A 18 -5.436 1.100 22.284 1.00 0.00 C ATOM 252 O VAL A 18 -5.962 1.169 23.393 1.00 0.00 O ATOM 253 CB VAL A 18 -3.998 -0.804 21.519 1.00 0.00 C ATOM 254 CG1 VAL A 18 -3.463 -0.865 22.954 1.00 0.00 C ATOM 255 CG2 VAL A 18 -4.039 -2.214 20.923 1.00 0.00 C ATOM 0 H VAL A 18 -5.141 -0.216 19.427 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.097 -0.912 21.994 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.339 -0.172 20.924 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.457 -1.285 22.950 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.435 0.140 23.375 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.116 -1.494 23.559 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.035 -2.639 20.925 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.701 -2.842 21.519 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.410 -2.166 19.899 1.00 0.00 H new ATOM 265 N ILE A 19 -4.879 2.147 21.682 1.00 0.00 N ATOM 266 CA ILE A 19 -4.864 3.458 22.322 1.00 0.00 C ATOM 267 C ILE A 19 -6.287 3.984 22.453 1.00 0.00 C ATOM 268 O ILE A 19 -6.667 4.529 23.489 1.00 0.00 O ATOM 269 CB ILE A 19 -4.022 4.442 21.506 1.00 0.00 C ATOM 270 CG1 ILE A 19 -2.622 3.857 21.263 1.00 0.00 C ATOM 271 CG2 ILE A 19 -3.904 5.773 22.252 1.00 0.00 C ATOM 272 CD1 ILE A 19 -1.952 3.468 22.589 1.00 0.00 C ATOM 0 H ILE A 19 -4.437 2.115 20.763 1.00 0.00 H new ATOM 0 HA ILE A 19 -4.422 3.358 23.313 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.510 4.613 20.546 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.696 2.981 20.618 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.005 4.587 20.739 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.303 6.467 21.664 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.898 6.193 22.406 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.427 5.608 23.218 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.962 3.057 22.390 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.857 4.351 23.222 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.560 2.720 23.098 1.00 0.00 H new ATOM 284 N ALA A 20 -7.072 3.824 21.391 1.00 0.00 N ATOM 285 CA ALA A 20 -8.451 4.296 21.407 1.00 0.00 C ATOM 286 C ALA A 20 -9.320 3.372 22.254 1.00 0.00 C ATOM 287 O ALA A 20 -10.375 3.777 22.740 1.00 0.00 O ATOM 288 CB ALA A 20 -9.007 4.359 19.984 1.00 0.00 C ATOM 0 H ALA A 20 -6.782 3.378 20.521 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.465 5.296 21.842 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.038 4.713 20.011 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.404 5.044 19.388 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.977 3.365 19.537 1.00 0.00 H new HETATM 294 N NH2 A 21 -8.933 2.143 22.461 1.00 0.00 N TER 297 NH2 A 21