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 93:sc= 0.664 USER MOD Single : A 17 ASN : amide:sc= -1.96! C(o=-2!,f=-3.7!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.791 -4.013 -5.026 1.00 0.00 C HETATM 2 O ACE A 0 5.948 -5.177 -5.392 1.00 0.00 O HETATM 3 CH3 ACE A 0 4.610 -3.190 -5.531 1.00 0.00 C HETATM 0 H1 ACE A 0 3.998 -2.875 -4.686 1.00 0.00 H new HETATM 0 H2 ACE A 0 4.979 -2.311 -6.060 1.00 0.00 H new HETATM 0 H3 ACE A 0 4.008 -3.795 -6.209 1.00 0.00 H new ATOM 7 N LEU A 1 6.617 -3.400 -4.186 1.00 0.00 N ATOM 8 CA LEU A 1 7.782 -4.087 -3.639 1.00 0.00 C ATOM 9 C LEU A 1 7.348 -5.279 -2.790 1.00 0.00 C ATOM 10 O LEU A 1 7.947 -6.352 -2.861 1.00 0.00 O ATOM 11 CB LEU A 1 8.606 -3.121 -2.782 1.00 0.00 C ATOM 12 CG LEU A 1 9.278 -2.062 -3.672 1.00 0.00 C ATOM 13 CD1 LEU A 1 9.837 -0.946 -2.784 1.00 0.00 C ATOM 14 CD2 LEU A 1 10.423 -2.689 -4.495 1.00 0.00 C ATOM 0 H LEU A 1 6.504 -2.437 -3.871 1.00 0.00 H new ATOM 0 HA LEU A 1 8.392 -4.446 -4.468 1.00 0.00 H new ATOM 0 HB2 LEU A 1 7.963 -2.635 -2.048 1.00 0.00 H new ATOM 0 HB3 LEU A 1 9.364 -3.673 -2.226 1.00 0.00 H new ATOM 0 HG LEU A 1 8.538 -1.657 -4.362 1.00 0.00 H new ATOM 0 HD11 LEU A 1 10.316 -0.190 -3.407 1.00 0.00 H new ATOM 0 HD12 LEU A 1 9.024 -0.489 -2.219 1.00 0.00 H new ATOM 0 HD13 LEU A 1 10.569 -1.363 -2.093 1.00 0.00 H new ATOM 0 HD21 LEU A 1 10.885 -1.923 -5.118 1.00 0.00 H new ATOM 0 HD22 LEU A 1 11.170 -3.107 -3.820 1.00 0.00 H new ATOM 0 HD23 LEU A 1 10.024 -3.480 -5.129 1.00 0.00 H new ATOM 26 N GLY A 2 6.303 -5.083 -1.993 1.00 0.00 N ATOM 27 CA GLY A 2 5.797 -6.147 -1.138 1.00 0.00 C ATOM 28 C GLY A 2 4.690 -5.628 -0.230 1.00 0.00 C ATOM 29 O GLY A 2 4.920 -5.343 0.945 1.00 0.00 O ATOM 0 H GLY A 2 5.793 -4.202 -1.922 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.418 -6.964 -1.752 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.609 -6.552 -0.534 1.00 0.00 H new ATOM 33 N LEU A 3 3.489 -5.503 -0.785 1.00 0.00 N ATOM 34 CA LEU A 3 2.348 -5.010 -0.020 1.00 0.00 C ATOM 35 C LEU A 3 2.752 -3.806 0.825 1.00 0.00 C ATOM 36 O LEU A 3 2.177 -3.554 1.884 1.00 0.00 O ATOM 37 CB LEU A 3 1.815 -6.118 0.889 1.00 0.00 C ATOM 38 CG LEU A 3 1.445 -7.350 0.054 1.00 0.00 C ATOM 39 CD1 LEU A 3 0.990 -8.474 0.991 1.00 0.00 C ATOM 40 CD2 LEU A 3 0.312 -7.004 -0.929 1.00 0.00 C ATOM 0 H LEU A 3 3.280 -5.735 -1.756 1.00 0.00 H new ATOM 0 HA LEU A 3 1.568 -4.705 -0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.568 -6.384 1.631 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.941 -5.763 1.435 1.00 0.00 H new ATOM 0 HG LEU A 3 2.316 -7.674 -0.515 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.725 -9.353 0.403 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.799 -8.726 1.677 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.121 -8.144 1.561 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.058 -7.886 -1.516 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.565 -6.674 -0.372 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.640 -6.206 -1.596 1.00 0.00 H new ATOM 52 N LEU A 4 3.741 -3.065 0.340 1.00 0.00 N ATOM 53 CA LEU A 4 4.221 -1.882 1.044 1.00 0.00 C ATOM 54 C LEU A 4 3.121 -0.827 1.138 1.00 0.00 C ATOM 55 O LEU A 4 2.979 -0.154 2.158 1.00 0.00 O ATOM 56 CB LEU A 4 5.447 -1.305 0.319 1.00 0.00 C ATOM 57 CG LEU A 4 5.931 -0.019 1.011 1.00 0.00 C ATOM 58 CD1 LEU A 4 6.232 -0.289 2.493 1.00 0.00 C ATOM 59 CD2 LEU A 4 7.206 0.474 0.312 1.00 0.00 C ATOM 0 H LEU A 4 4.225 -3.262 -0.536 1.00 0.00 H new ATOM 0 HA LEU A 4 4.506 -2.171 2.056 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.250 -2.042 0.308 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.195 -1.092 -0.720 1.00 0.00 H new ATOM 0 HG LEU A 4 5.150 0.739 0.946 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.573 0.631 2.968 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.328 -0.640 2.990 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.009 -1.049 2.574 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.557 1.386 0.796 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.978 -0.293 0.380 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.990 0.680 -0.736 1.00 0.00 H new ATOM 71 N SER A 5 2.356 -0.677 0.061 1.00 0.00 N ATOM 72 CA SER A 5 1.285 0.312 0.033 1.00 0.00 C ATOM 73 C SER A 5 0.272 0.052 1.144 1.00 0.00 C ATOM 74 O SER A 5 -0.155 0.978 1.837 1.00 0.00 O ATOM 75 CB SER A 5 0.576 0.272 -1.322 1.00 0.00 C ATOM 76 OG SER A 5 -0.455 1.251 -1.339 1.00 0.00 O ATOM 0 H SER A 5 2.456 -1.222 -0.795 1.00 0.00 H new ATOM 0 HA SER A 5 1.727 1.296 0.189 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.288 0.463 -2.125 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.156 -0.719 -1.497 1.00 0.00 H new ATOM 0 HG SER A 5 -0.911 1.230 -2.206 1.00 0.00 H new ATOM 82 N TYR A 6 -0.110 -1.208 1.315 1.00 0.00 N ATOM 83 CA TYR A 6 -1.074 -1.569 2.351 1.00 0.00 C ATOM 84 C TYR A 6 -0.517 -1.267 3.740 1.00 0.00 C ATOM 85 O TYR A 6 -1.226 -0.748 4.603 1.00 0.00 O ATOM 86 CB TYR A 6 -1.420 -3.057 2.249 1.00 0.00 C ATOM 87 CG TYR A 6 -2.245 -3.298 1.006 1.00 0.00 C ATOM 88 CD1 TYR A 6 -3.629 -3.091 1.035 1.00 0.00 C ATOM 89 CD2 TYR A 6 -1.625 -3.728 -0.173 1.00 0.00 C ATOM 90 CE1 TYR A 6 -4.394 -3.313 -0.115 1.00 0.00 C ATOM 91 CE2 TYR A 6 -2.392 -3.951 -1.323 1.00 0.00 C ATOM 92 CZ TYR A 6 -3.775 -3.743 -1.295 1.00 0.00 C ATOM 93 OH TYR A 6 -4.529 -3.964 -2.430 1.00 0.00 O ATOM 0 H TYR A 6 0.228 -1.991 0.756 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.975 -0.975 2.200 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.507 -3.652 2.214 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.973 -3.374 3.133 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.106 -2.760 1.945 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.557 -3.887 -0.196 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.462 -3.153 -0.093 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.915 -4.284 -2.233 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.944 -4.258 -3.159 1.00 0.00 H new ATOM 103 N GLY A 7 0.756 -1.595 3.950 1.00 0.00 N ATOM 104 CA GLY A 7 1.404 -1.358 5.240 1.00 0.00 C ATOM 105 C GLY A 7 2.069 0.013 5.280 1.00 0.00 C ATOM 106 O GLY A 7 2.962 0.256 6.091 1.00 0.00 O ATOM 0 H GLY A 7 1.358 -2.024 3.247 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.666 -1.431 6.039 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.149 -2.132 5.423 1.00 0.00 H new ATOM 110 N ALA A 8 1.630 0.907 4.401 1.00 0.00 N ATOM 111 CA ALA A 8 2.192 2.252 4.349 1.00 0.00 C ATOM 112 C ALA A 8 1.798 3.042 5.591 1.00 0.00 C ATOM 113 O ALA A 8 2.301 4.141 5.824 1.00 0.00 O ATOM 114 CB ALA A 8 1.692 2.983 3.103 1.00 0.00 C ATOM 0 H ALA A 8 0.893 0.727 3.720 1.00 0.00 H new ATOM 0 HA ALA A 8 3.278 2.169 4.309 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.118 3.986 3.074 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.997 2.434 2.212 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.605 3.051 3.133 1.00 0.00 H new ATOM 120 N GLY A 9 0.897 2.473 6.385 1.00 0.00 N ATOM 121 CA GLY A 9 0.435 3.127 7.606 1.00 0.00 C ATOM 122 C GLY A 9 0.015 2.090 8.639 1.00 0.00 C ATOM 123 O GLY A 9 -1.132 2.072 9.088 1.00 0.00 O ATOM 0 H GLY A 9 0.473 1.563 6.206 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.229 3.754 8.013 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.405 3.784 7.379 1.00 0.00 H new ATOM 127 N VAL A 10 0.953 1.227 9.009 1.00 0.00 N ATOM 128 CA VAL A 10 0.675 0.188 9.989 1.00 0.00 C ATOM 129 C VAL A 10 0.327 0.817 11.334 1.00 0.00 C ATOM 130 O VAL A 10 -0.377 0.218 12.146 1.00 0.00 O ATOM 131 CB VAL A 10 1.898 -0.722 10.136 1.00 0.00 C ATOM 132 CG1 VAL A 10 1.680 -1.707 11.288 1.00 0.00 C ATOM 133 CG2 VAL A 10 2.105 -1.503 8.836 1.00 0.00 C ATOM 0 H VAL A 10 1.907 1.226 8.647 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.174 -0.405 9.650 1.00 0.00 H new ATOM 0 HB VAL A 10 2.777 -0.112 10.346 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.554 -2.351 11.386 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.530 -1.155 12.216 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.801 -2.318 11.083 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.975 -2.152 8.936 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.222 -2.108 8.631 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.266 -0.805 8.014 1.00 0.00 H new ATOM 143 N ALA A 11 0.815 2.032 11.554 1.00 0.00 N ATOM 144 CA ALA A 11 0.542 2.743 12.798 1.00 0.00 C ATOM 145 C ALA A 11 -0.947 3.062 12.901 1.00 0.00 C ATOM 146 O ALA A 11 -1.389 3.721 13.842 1.00 0.00 O ATOM 147 CB ALA A 11 1.340 4.045 12.841 1.00 0.00 C ATOM 0 H ALA A 11 1.398 2.543 10.892 1.00 0.00 H new ATOM 0 HA ALA A 11 0.836 2.109 13.635 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.130 4.570 13.773 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.405 3.821 12.782 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.055 4.675 11.998 1.00 0.00 H new ATOM 153 N SER A 12 -1.708 2.600 11.913 1.00 0.00 N ATOM 154 CA SER A 12 -3.147 2.844 11.873 1.00 0.00 C ATOM 155 C SER A 12 -3.913 1.731 12.580 1.00 0.00 C ATOM 156 O SER A 12 -5.073 1.474 12.263 1.00 0.00 O ATOM 157 CB SER A 12 -3.611 2.929 10.418 1.00 0.00 C ATOM 158 OG SER A 12 -2.969 4.028 9.785 1.00 0.00 O ATOM 0 H SER A 12 -1.352 2.054 11.128 1.00 0.00 H new ATOM 0 HA SER A 12 -3.348 3.784 12.387 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.374 2.003 9.894 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.693 3.051 10.376 1.00 0.00 H new ATOM 0 HG SER A 12 -2.146 3.720 9.351 1.00 0.00 H new ATOM 164 N LEU A 13 -3.265 1.074 13.541 1.00 0.00 N ATOM 165 CA LEU A 13 -3.916 -0.015 14.286 1.00 0.00 C ATOM 166 C LEU A 13 -3.462 -0.050 15.758 1.00 0.00 C ATOM 167 O LEU A 13 -4.299 -0.149 16.654 1.00 0.00 O ATOM 168 CB LEU A 13 -3.637 -1.379 13.595 1.00 0.00 C ATOM 169 CG LEU A 13 -4.943 -2.179 13.398 1.00 0.00 C ATOM 170 CD1 LEU A 13 -5.714 -1.643 12.185 1.00 0.00 C ATOM 171 CD2 LEU A 13 -4.611 -3.656 13.164 1.00 0.00 C ATOM 0 H LEU A 13 -2.304 1.269 13.823 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.990 0.173 14.281 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.161 -1.210 12.629 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.939 -1.960 14.198 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.557 -2.073 14.292 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.633 -2.215 12.056 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.959 -0.593 12.345 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.098 -1.740 11.291 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.534 -4.219 13.025 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.990 -3.753 12.274 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.073 -4.049 14.026 1.00 0.00 H new ATOM 183 N PRO A 14 -2.177 -0.002 16.033 1.00 0.00 N ATOM 184 CA PRO A 14 -1.665 -0.060 17.440 1.00 0.00 C ATOM 185 C PRO A 14 -2.198 1.081 18.309 1.00 0.00 C ATOM 186 O PRO A 14 -2.733 0.849 19.392 1.00 0.00 O ATOM 187 CB PRO A 14 -0.133 0.022 17.277 1.00 0.00 C ATOM 188 CG PRO A 14 0.126 -0.384 15.865 1.00 0.00 C ATOM 189 CD PRO A 14 -1.070 0.125 15.070 1.00 0.00 C ATOM 0 HA PRO A 14 -1.992 -0.964 17.954 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.231 1.031 17.471 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.375 -0.641 17.978 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.056 0.049 15.496 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.223 -1.466 15.779 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.931 1.157 14.746 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.243 -0.470 14.173 1.00 0.00 H new ATOM 197 N LEU A 15 -2.044 2.311 17.829 1.00 0.00 N ATOM 198 CA LEU A 15 -2.510 3.475 18.575 1.00 0.00 C ATOM 199 C LEU A 15 -4.028 3.454 18.715 1.00 0.00 C ATOM 200 O LEU A 15 -4.569 3.754 19.779 1.00 0.00 O ATOM 201 CB LEU A 15 -2.081 4.760 17.863 1.00 0.00 C ATOM 202 CG LEU A 15 -0.554 4.911 17.919 1.00 0.00 C ATOM 203 CD1 LEU A 15 -0.135 6.070 17.009 1.00 0.00 C ATOM 204 CD2 LEU A 15 -0.087 5.188 19.364 1.00 0.00 C ATOM 0 H LEU A 15 -1.604 2.527 16.934 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.065 3.443 19.569 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.414 4.738 16.825 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.557 5.621 18.333 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.091 3.984 17.581 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.948 6.185 17.042 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.447 5.860 15.986 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.608 6.990 17.351 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.998 5.292 19.382 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.546 6.109 19.724 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.383 4.359 20.007 1.00 0.00 H new ATOM 216 N LEU A 16 -4.707 3.102 17.630 1.00 0.00 N ATOM 217 CA LEU A 16 -6.163 3.051 17.632 1.00 0.00 C ATOM 218 C LEU A 16 -6.661 1.986 18.601 1.00 0.00 C ATOM 219 O LEU A 16 -7.660 2.183 19.293 1.00 0.00 O ATOM 220 CB LEU A 16 -6.678 2.743 16.223 1.00 0.00 C ATOM 221 CG LEU A 16 -6.026 3.694 15.211 1.00 0.00 C ATOM 222 CD1 LEU A 16 -6.613 3.437 13.817 1.00 0.00 C ATOM 223 CD2 LEU A 16 -6.282 5.153 15.620 1.00 0.00 C ATOM 0 H LEU A 16 -4.275 2.849 16.741 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.540 4.022 17.952 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.453 1.709 15.962 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.762 2.851 16.191 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.951 3.515 15.192 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.150 4.112 13.097 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.417 2.405 13.524 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.689 3.611 13.838 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.816 5.821 14.896 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.355 5.340 15.647 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.857 5.334 16.607 1.00 0.00 H new ATOM 235 N ASN A 17 -5.964 0.856 18.643 1.00 0.00 N ATOM 236 CA ASN A 17 -6.354 -0.233 19.530 1.00 0.00 C ATOM 237 C ASN A 17 -6.306 0.217 20.987 1.00 0.00 C ATOM 238 O ASN A 17 -7.207 -0.089 21.768 1.00 0.00 O ATOM 239 CB ASN A 17 -5.417 -1.425 19.331 1.00 0.00 C ATOM 240 CG ASN A 17 -5.803 -2.559 20.273 1.00 0.00 C ATOM 241 OD1 ASN A 17 -6.692 -2.397 21.110 1.00 0.00 O ATOM 242 ND2 ASN A 17 -5.183 -3.704 20.189 1.00 0.00 N ATOM 0 H ASN A 17 -5.134 0.671 18.079 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.375 -0.527 19.288 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.467 -1.768 18.297 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.387 -1.122 19.517 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.434 -4.467 20.817 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.447 -3.836 19.495 1.00 0.00 H new ATOM 249 N VAL A 18 -5.256 0.947 21.349 1.00 0.00 N ATOM 250 CA VAL A 18 -5.120 1.434 22.717 1.00 0.00 C ATOM 251 C VAL A 18 -6.250 2.405 23.046 1.00 0.00 C ATOM 252 O VAL A 18 -6.895 2.295 24.089 1.00 0.00 O ATOM 253 CB VAL A 18 -3.769 2.137 22.887 1.00 0.00 C ATOM 254 CG1 VAL A 18 -3.686 2.764 24.281 1.00 0.00 C ATOM 255 CG2 VAL A 18 -2.640 1.118 22.720 1.00 0.00 C ATOM 0 H VAL A 18 -4.495 1.212 20.723 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.173 0.585 23.399 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.671 2.918 22.133 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.724 3.263 24.399 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.489 3.491 24.401 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.785 1.985 25.037 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.679 1.617 22.841 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.740 0.337 23.474 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.696 0.673 21.727 1.00 0.00 H new ATOM 265 N ILE A 19 -6.483 3.349 22.141 1.00 0.00 N ATOM 266 CA ILE A 19 -7.539 4.337 22.330 1.00 0.00 C ATOM 267 C ILE A 19 -8.901 3.649 22.334 1.00 0.00 C ATOM 268 O ILE A 19 -9.762 3.954 23.160 1.00 0.00 O ATOM 269 CB ILE A 19 -7.488 5.372 21.197 1.00 0.00 C ATOM 270 CG1 ILE A 19 -6.184 6.193 21.282 1.00 0.00 C ATOM 271 CG2 ILE A 19 -8.699 6.309 21.283 1.00 0.00 C ATOM 272 CD1 ILE A 19 -6.063 6.924 22.631 1.00 0.00 C ATOM 0 H ILE A 19 -5.958 3.451 21.273 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.389 4.839 23.286 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.513 4.845 20.243 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.328 5.532 21.147 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.157 6.920 20.470 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -8.652 7.039 20.475 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.616 5.727 21.194 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -8.690 6.828 22.241 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.133 7.492 22.655 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.906 7.604 22.753 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.064 6.195 23.441 1.00 0.00 H new ATOM 284 N ALA A 20 -9.084 2.720 21.403 1.00 0.00 N ATOM 285 CA ALA A 20 -10.343 1.990 21.298 1.00 0.00 C ATOM 286 C ALA A 20 -10.509 1.038 22.478 1.00 0.00 C ATOM 287 O ALA A 20 -11.476 1.142 23.234 1.00 0.00 O ATOM 288 CB ALA A 20 -10.377 1.196 19.992 1.00 0.00 C ATOM 0 H ALA A 20 -8.381 2.455 20.713 1.00 0.00 H new ATOM 0 HA ALA A 20 -11.162 2.710 21.308 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.320 0.654 19.920 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.287 1.880 19.148 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.549 0.488 19.975 1.00 0.00 H new HETATM 294 N NH2 A 21 -9.620 0.106 22.679 1.00 0.00 N TER 297 NH2 A 21