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 -57:sc= 0.315 USER MOD Single : A 17 ASN : amide:sc= -4.11! C(o=-4.1!,f=-3.4!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 3.718 -6.849 -3.846 1.00 0.00 C HETATM 2 O ACE A 0 4.844 -7.279 -4.096 1.00 0.00 O HETATM 3 CH3 ACE A 0 2.622 -7.775 -3.337 1.00 0.00 C HETATM 0 H1 ACE A 0 2.283 -7.434 -2.359 1.00 0.00 H new HETATM 0 H2 ACE A 0 1.785 -7.766 -4.035 1.00 0.00 H new HETATM 0 H3 ACE A 0 3.013 -8.789 -3.253 1.00 0.00 H new ATOM 7 N LEU A 1 3.378 -5.576 -3.992 1.00 0.00 N ATOM 8 CA LEU A 1 4.334 -4.587 -4.468 1.00 0.00 C ATOM 9 C LEU A 1 5.495 -4.470 -3.488 1.00 0.00 C ATOM 10 O LEU A 1 6.650 -4.319 -3.890 1.00 0.00 O ATOM 11 CB LEU A 1 3.649 -3.225 -4.613 1.00 0.00 C ATOM 12 CG LEU A 1 2.628 -3.265 -5.760 1.00 0.00 C ATOM 13 CD1 LEU A 1 1.763 -2.001 -5.701 1.00 0.00 C ATOM 14 CD2 LEU A 1 3.343 -3.337 -7.125 1.00 0.00 C ATOM 0 H LEU A 1 2.450 -5.205 -3.788 1.00 0.00 H new ATOM 0 HA LEU A 1 4.714 -4.905 -5.439 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.150 -2.960 -3.681 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.394 -2.453 -4.806 1.00 0.00 H new ATOM 0 HG LEU A 1 2.005 -4.153 -5.650 1.00 0.00 H new ATOM 0 HD11 LEU A 1 1.035 -2.020 -6.512 1.00 0.00 H new ATOM 0 HD12 LEU A 1 1.241 -1.962 -4.745 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.398 -1.121 -5.804 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.601 -3.364 -7.923 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.978 -2.460 -7.250 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.956 -4.238 -7.168 1.00 0.00 H new ATOM 26 N GLY A 2 5.178 -4.529 -2.194 1.00 0.00 N ATOM 27 CA GLY A 2 6.190 -4.419 -1.144 1.00 0.00 C ATOM 28 C GLY A 2 6.020 -3.114 -0.388 1.00 0.00 C ATOM 29 O GLY A 2 6.654 -2.887 0.643 1.00 0.00 O ATOM 0 H GLY A 2 4.226 -4.653 -1.848 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.104 -5.260 -0.456 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.187 -4.467 -1.583 1.00 0.00 H new ATOM 33 N LEU A 3 5.147 -2.260 -0.909 1.00 0.00 N ATOM 34 CA LEU A 3 4.870 -0.964 -0.288 1.00 0.00 C ATOM 35 C LEU A 3 3.577 -1.032 0.520 1.00 0.00 C ATOM 36 O LEU A 3 3.189 -0.064 1.168 1.00 0.00 O ATOM 37 CB LEU A 3 4.738 0.121 -1.359 1.00 0.00 C ATOM 38 CG LEU A 3 6.050 0.254 -2.146 1.00 0.00 C ATOM 39 CD1 LEU A 3 5.847 1.259 -3.284 1.00 0.00 C ATOM 40 CD2 LEU A 3 7.181 0.743 -1.220 1.00 0.00 C ATOM 0 H LEU A 3 4.616 -2.439 -1.761 1.00 0.00 H new ATOM 0 HA LEU A 3 5.699 -0.718 0.375 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.922 -0.126 -2.038 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.487 1.074 -0.893 1.00 0.00 H new ATOM 0 HG LEU A 3 6.328 -0.719 -2.552 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.773 1.361 -3.849 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.056 0.905 -3.945 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.567 2.227 -2.869 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.105 0.833 -1.791 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.916 1.715 -0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.323 0.028 -0.410 1.00 0.00 H new ATOM 52 N LEU A 4 2.913 -2.180 0.475 1.00 0.00 N ATOM 53 CA LEU A 4 1.664 -2.352 1.209 1.00 0.00 C ATOM 54 C LEU A 4 1.917 -2.222 2.708 1.00 0.00 C ATOM 55 O LEU A 4 1.136 -1.601 3.429 1.00 0.00 O ATOM 56 CB LEU A 4 1.061 -3.726 0.905 1.00 0.00 C ATOM 57 CG LEU A 4 0.596 -3.783 -0.559 1.00 0.00 C ATOM 58 CD1 LEU A 4 0.224 -5.229 -0.911 1.00 0.00 C ATOM 59 CD2 LEU A 4 -0.625 -2.866 -0.779 1.00 0.00 C ATOM 0 H LEU A 4 3.213 -2.998 -0.055 1.00 0.00 H new ATOM 0 HA LEU A 4 0.964 -1.578 0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.799 -4.506 1.091 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.219 -3.918 1.570 1.00 0.00 H new ATOM 0 HG LEU A 4 1.406 -3.438 -1.202 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.107 -5.277 -1.948 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.094 -5.871 -0.777 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.580 -5.567 -0.258 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.938 -2.921 -1.822 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.444 -3.190 -0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.357 -1.838 -0.534 1.00 0.00 H new ATOM 71 N SER A 5 3.016 -2.811 3.167 1.00 0.00 N ATOM 72 CA SER A 5 3.375 -2.763 4.579 1.00 0.00 C ATOM 73 C SER A 5 4.040 -1.433 4.927 1.00 0.00 C ATOM 74 O SER A 5 4.402 -1.192 6.079 1.00 0.00 O ATOM 75 CB SER A 5 4.323 -3.913 4.915 1.00 0.00 C ATOM 76 OG SER A 5 3.626 -5.147 4.789 1.00 0.00 O ATOM 0 H SER A 5 3.673 -3.327 2.582 1.00 0.00 H new ATOM 0 HA SER A 5 2.462 -2.859 5.166 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.183 -3.898 4.246 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.706 -3.800 5.929 1.00 0.00 H new ATOM 0 HG SER A 5 4.231 -5.888 5.002 1.00 0.00 H new ATOM 82 N TYR A 6 4.208 -0.576 3.923 1.00 0.00 N ATOM 83 CA TYR A 6 4.841 0.723 4.133 1.00 0.00 C ATOM 84 C TYR A 6 4.064 1.533 5.166 1.00 0.00 C ATOM 85 O TYR A 6 4.647 2.110 6.085 1.00 0.00 O ATOM 86 CB TYR A 6 4.878 1.495 2.813 1.00 0.00 C ATOM 87 CG TYR A 6 5.632 2.790 2.988 1.00 0.00 C ATOM 88 CD1 TYR A 6 4.956 3.952 3.373 1.00 0.00 C ATOM 89 CD2 TYR A 6 7.011 2.832 2.747 1.00 0.00 C ATOM 90 CE1 TYR A 6 5.657 5.155 3.522 1.00 0.00 C ATOM 91 CE2 TYR A 6 7.712 4.034 2.891 1.00 0.00 C ATOM 92 CZ TYR A 6 7.035 5.195 3.280 1.00 0.00 C ATOM 93 OH TYR A 6 7.725 6.383 3.420 1.00 0.00 O ATOM 0 H TYR A 6 3.917 -0.756 2.962 1.00 0.00 H new ATOM 0 HA TYR A 6 5.856 0.562 4.497 1.00 0.00 H new ATOM 0 HB2 TYR A 6 5.355 0.889 2.042 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.862 1.700 2.474 1.00 0.00 H new ATOM 0 HD1 TYR A 6 3.892 3.922 3.556 1.00 0.00 H new ATOM 0 HD2 TYR A 6 7.534 1.935 2.450 1.00 0.00 H new ATOM 0 HE1 TYR A 6 5.135 6.051 3.823 1.00 0.00 H new ATOM 0 HE2 TYR A 6 8.775 4.066 2.702 1.00 0.00 H new ATOM 0 HH TYR A 6 8.672 6.237 3.216 1.00 0.00 H new ATOM 103 N GLY A 7 2.744 1.568 5.009 1.00 0.00 N ATOM 104 CA GLY A 7 1.893 2.309 5.932 1.00 0.00 C ATOM 105 C GLY A 7 0.506 2.536 5.337 1.00 0.00 C ATOM 106 O GLY A 7 -0.132 3.555 5.600 1.00 0.00 O ATOM 0 H GLY A 7 2.244 1.095 4.256 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.805 1.761 6.870 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.354 3.269 6.166 1.00 0.00 H new ATOM 110 N ALA A 8 0.044 1.578 4.534 1.00 0.00 N ATOM 111 CA ALA A 8 -1.271 1.681 3.902 1.00 0.00 C ATOM 112 C ALA A 8 -2.350 1.083 4.799 1.00 0.00 C ATOM 113 O ALA A 8 -3.427 0.719 4.328 1.00 0.00 O ATOM 114 CB ALA A 8 -1.261 0.944 2.563 1.00 0.00 C ATOM 0 H ALA A 8 0.557 0.726 4.307 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.492 2.736 3.741 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.243 1.024 2.096 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.511 1.388 1.909 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.022 -0.107 2.728 1.00 0.00 H new ATOM 120 N GLY A 9 -2.057 0.983 6.095 1.00 0.00 N ATOM 121 CA GLY A 9 -3.016 0.424 7.045 1.00 0.00 C ATOM 122 C GLY A 9 -2.308 -0.161 8.261 1.00 0.00 C ATOM 123 O GLY A 9 -2.935 -0.430 9.286 1.00 0.00 O ATOM 0 H GLY A 9 -1.172 1.279 6.508 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.711 1.201 7.364 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.606 -0.351 6.557 1.00 0.00 H new ATOM 127 N VAL A 10 -1.003 -0.355 8.138 1.00 0.00 N ATOM 128 CA VAL A 10 -0.218 -0.909 9.236 1.00 0.00 C ATOM 129 C VAL A 10 -0.286 0.013 10.447 1.00 0.00 C ATOM 130 O VAL A 10 -0.486 -0.441 11.571 1.00 0.00 O ATOM 131 CB VAL A 10 1.238 -1.073 8.804 1.00 0.00 C ATOM 132 CG1 VAL A 10 2.079 -1.545 9.992 1.00 0.00 C ATOM 133 CG2 VAL A 10 1.328 -2.100 7.674 1.00 0.00 C ATOM 0 H VAL A 10 -0.467 -0.140 7.297 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.629 -1.883 9.503 1.00 0.00 H new ATOM 0 HB VAL A 10 1.617 -0.114 8.452 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.117 -1.661 9.680 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.021 -0.809 10.794 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.699 -2.502 10.350 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.368 -2.214 7.368 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.945 -3.059 8.023 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.736 -1.759 6.825 1.00 0.00 H new ATOM 143 N ALA A 11 -0.120 1.310 10.206 1.00 0.00 N ATOM 144 CA ALA A 11 -0.167 2.295 11.281 1.00 0.00 C ATOM 145 C ALA A 11 -1.612 2.595 11.659 1.00 0.00 C ATOM 146 O ALA A 11 -1.889 3.536 12.404 1.00 0.00 O ATOM 147 CB ALA A 11 0.519 3.587 10.835 1.00 0.00 C ATOM 0 H ALA A 11 0.048 1.702 9.279 1.00 0.00 H new ATOM 0 HA ALA A 11 0.353 1.888 12.148 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.480 4.317 11.643 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.559 3.379 10.584 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.008 3.987 9.959 1.00 0.00 H new ATOM 153 N SER A 12 -2.530 1.786 11.136 1.00 0.00 N ATOM 154 CA SER A 12 -3.957 1.954 11.410 1.00 0.00 C ATOM 155 C SER A 12 -4.479 0.748 12.175 1.00 0.00 C ATOM 156 O SER A 12 -5.551 0.223 11.876 1.00 0.00 O ATOM 157 CB SER A 12 -4.722 2.097 10.093 1.00 0.00 C ATOM 158 OG SER A 12 -6.078 2.421 10.367 1.00 0.00 O ATOM 0 H SER A 12 -2.311 1.005 10.518 1.00 0.00 H new ATOM 0 HA SER A 12 -4.103 2.852 12.011 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.268 2.875 9.479 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.666 1.169 9.525 1.00 0.00 H new ATOM 0 HG SER A 12 -6.468 1.733 10.946 1.00 0.00 H new ATOM 164 N LEU A 13 -3.703 0.310 13.165 1.00 0.00 N ATOM 165 CA LEU A 13 -4.085 -0.843 13.976 1.00 0.00 C ATOM 166 C LEU A 13 -3.513 -0.725 15.405 1.00 0.00 C ATOM 167 O LEU A 13 -4.282 -0.627 16.361 1.00 0.00 O ATOM 168 CB LEU A 13 -3.641 -2.142 13.259 1.00 0.00 C ATOM 169 CG LEU A 13 -3.555 -3.328 14.236 1.00 0.00 C ATOM 170 CD1 LEU A 13 -4.923 -3.566 14.876 1.00 0.00 C ATOM 171 CD2 LEU A 13 -3.137 -4.582 13.463 1.00 0.00 C ATOM 0 H LEU A 13 -2.812 0.733 13.423 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.169 -0.875 14.085 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.346 -2.377 12.462 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.670 -1.985 12.790 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.824 -3.108 15.014 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.860 -4.406 15.567 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.231 -2.672 15.418 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.654 -3.790 14.099 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.074 -5.427 14.148 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.875 -4.796 12.690 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.164 -4.417 13.000 1.00 0.00 H new ATOM 183 N PRO A 14 -2.208 -0.728 15.586 1.00 0.00 N ATOM 184 CA PRO A 14 -1.589 -0.612 16.949 1.00 0.00 C ATOM 185 C PRO A 14 -1.929 0.714 17.636 1.00 0.00 C ATOM 186 O PRO A 14 -2.373 0.732 18.784 1.00 0.00 O ATOM 187 CB PRO A 14 -0.075 -0.713 16.671 1.00 0.00 C ATOM 188 CG PRO A 14 0.071 -0.301 15.245 1.00 0.00 C ATOM 189 CD PRO A 14 -1.171 -0.836 14.547 1.00 0.00 C ATOM 0 HA PRO A 14 -1.958 -1.380 17.628 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.494 -0.061 17.333 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.291 -1.727 16.831 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.138 0.783 15.153 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.979 -0.715 14.806 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.422 -0.249 13.664 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.036 -1.866 14.217 1.00 0.00 H new ATOM 197 N LEU A 15 -1.701 1.819 16.931 1.00 0.00 N ATOM 198 CA LEU A 15 -1.968 3.139 17.491 1.00 0.00 C ATOM 199 C LEU A 15 -3.451 3.301 17.804 1.00 0.00 C ATOM 200 O LEU A 15 -3.817 3.816 18.858 1.00 0.00 O ATOM 201 CB LEU A 15 -1.535 4.222 16.499 1.00 0.00 C ATOM 202 CG LEU A 15 -0.007 4.219 16.352 1.00 0.00 C ATOM 203 CD1 LEU A 15 0.382 5.096 15.156 1.00 0.00 C ATOM 204 CD2 LEU A 15 0.663 4.763 17.632 1.00 0.00 C ATOM 0 H LEU A 15 -1.335 1.827 15.979 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.401 3.241 18.416 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.002 4.047 15.530 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.873 5.199 16.844 1.00 0.00 H new ATOM 0 HG LEU A 15 0.333 3.196 16.192 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.466 5.099 15.045 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.075 4.699 14.250 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.031 6.115 15.322 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.746 4.753 17.508 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.328 5.784 17.812 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.389 4.136 18.481 1.00 0.00 H new ATOM 216 N LEU A 16 -4.299 2.852 16.887 1.00 0.00 N ATOM 217 CA LEU A 16 -5.742 2.949 17.081 1.00 0.00 C ATOM 218 C LEU A 16 -6.160 2.112 18.280 1.00 0.00 C ATOM 219 O LEU A 16 -7.027 2.507 19.061 1.00 0.00 O ATOM 220 CB LEU A 16 -6.477 2.456 15.836 1.00 0.00 C ATOM 221 CG LEU A 16 -6.166 3.369 14.642 1.00 0.00 C ATOM 222 CD1 LEU A 16 -6.829 2.792 13.391 1.00 0.00 C ATOM 223 CD2 LEU A 16 -6.693 4.795 14.900 1.00 0.00 C ATOM 0 H LEU A 16 -4.016 2.420 16.007 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.001 3.993 17.258 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.177 1.433 15.609 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.551 2.440 16.021 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.086 3.421 14.502 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.614 3.434 12.536 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.439 1.792 13.201 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.907 2.738 13.542 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.464 5.428 14.043 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.772 4.763 15.049 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.216 5.203 15.791 1.00 0.00 H new ATOM 235 N ASN A 17 -5.537 0.949 18.416 1.00 0.00 N ATOM 236 CA ASN A 17 -5.846 0.047 19.517 1.00 0.00 C ATOM 237 C ASN A 17 -5.567 0.724 20.859 1.00 0.00 C ATOM 238 O ASN A 17 -6.331 0.565 21.811 1.00 0.00 O ATOM 239 CB ASN A 17 -5.006 -1.231 19.393 1.00 0.00 C ATOM 240 CG ASN A 17 -5.589 -2.143 18.316 1.00 0.00 C ATOM 241 OD1 ASN A 17 -6.734 -1.964 17.902 1.00 0.00 O ATOM 242 ND2 ASN A 17 -4.865 -3.117 17.839 1.00 0.00 N ATOM 0 H ASN A 17 -4.816 0.609 17.779 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.904 -0.210 19.471 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.976 -0.975 19.145 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.983 -1.754 20.349 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.247 -3.732 17.121 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.916 -3.263 18.184 1.00 0.00 H new ATOM 249 N VAL A 18 -4.476 1.480 20.932 1.00 0.00 N ATOM 250 CA VAL A 18 -4.131 2.169 22.172 1.00 0.00 C ATOM 251 C VAL A 18 -5.225 3.171 22.535 1.00 0.00 C ATOM 252 O VAL A 18 -5.684 3.218 23.676 1.00 0.00 O ATOM 253 CB VAL A 18 -2.792 2.897 22.008 1.00 0.00 C ATOM 254 CG1 VAL A 18 -2.526 3.780 23.231 1.00 0.00 C ATOM 255 CG2 VAL A 18 -1.668 1.865 21.877 1.00 0.00 C ATOM 0 H VAL A 18 -3.825 1.630 20.161 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.043 1.435 22.973 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.829 3.521 21.115 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.573 4.294 23.108 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.325 4.515 23.330 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.491 3.160 24.127 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.714 2.379 21.760 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.638 1.244 22.772 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.851 1.237 21.005 1.00 0.00 H new ATOM 265 N ILE A 19 -5.646 3.961 21.551 1.00 0.00 N ATOM 266 CA ILE A 19 -6.696 4.950 21.769 1.00 0.00 C ATOM 267 C ILE A 19 -8.024 4.254 22.042 1.00 0.00 C ATOM 268 O ILE A 19 -8.782 4.659 22.924 1.00 0.00 O ATOM 269 CB ILE A 19 -6.836 5.851 20.539 1.00 0.00 C ATOM 270 CG1 ILE A 19 -5.472 6.466 20.183 1.00 0.00 C ATOM 271 CG2 ILE A 19 -7.846 6.965 20.826 1.00 0.00 C ATOM 272 CD1 ILE A 19 -4.873 7.210 21.386 1.00 0.00 C ATOM 0 H ILE A 19 -5.278 3.936 20.600 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.425 5.559 22.631 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.189 5.254 19.698 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.789 5.681 19.859 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.587 7.154 19.346 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.942 7.604 19.948 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -8.815 6.525 21.063 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.501 7.560 21.671 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.909 7.635 21.107 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.548 8.010 21.692 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.737 6.514 22.213 1.00 0.00 H new ATOM 284 N ALA A 20 -8.302 3.210 21.266 1.00 0.00 N ATOM 285 CA ALA A 20 -9.544 2.461 21.415 1.00 0.00 C ATOM 286 C ALA A 20 -9.441 1.465 22.566 1.00 0.00 C ATOM 287 O ALA A 20 -10.419 0.796 22.903 1.00 0.00 O ATOM 288 CB ALA A 20 -9.854 1.712 20.117 1.00 0.00 C ATOM 0 H ALA A 20 -7.686 2.865 20.530 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.347 3.165 21.634 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.783 1.153 20.232 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.959 2.427 19.301 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.041 1.022 19.892 1.00 0.00 H new HETATM 294 N NH2 A 21 -8.305 1.323 23.193 1.00 0.00 N TER 297 NH2 A 21