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 -48:sc= 0.0894 USER MOD Single : A 17 ASN : amide:sc= -1.74 K(o=-1.7,f=-3.2!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.274 -2.144 -1.823 1.00 0.00 C HETATM 2 O ACE A 0 7.075 -2.503 -2.983 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.124 -0.681 -1.423 1.00 0.00 C HETATM 0 H1 ACE A 0 6.357 -0.591 -0.654 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.073 -0.311 -1.035 1.00 0.00 H new HETATM 0 H3 ACE A 0 6.835 -0.093 -2.294 1.00 0.00 H new ATOM 7 N LEU A 1 7.620 -2.984 -0.854 1.00 0.00 N ATOM 8 CA LEU A 1 7.786 -4.407 -1.121 1.00 0.00 C ATOM 9 C LEU A 1 6.461 -5.005 -1.576 1.00 0.00 C ATOM 10 O LEU A 1 6.419 -5.821 -2.496 1.00 0.00 O ATOM 11 CB LEU A 1 8.271 -5.126 0.141 1.00 0.00 C ATOM 12 CG LEU A 1 9.703 -4.690 0.483 1.00 0.00 C ATOM 13 CD1 LEU A 1 10.056 -5.189 1.887 1.00 0.00 C ATOM 14 CD2 LEU A 1 10.707 -5.266 -0.537 1.00 0.00 C ATOM 0 H LEU A 1 7.789 -2.708 0.113 1.00 0.00 H new ATOM 0 HA LEU A 1 8.528 -4.534 -1.909 1.00 0.00 H new ATOM 0 HB2 LEU A 1 7.606 -4.901 0.975 1.00 0.00 H new ATOM 0 HB3 LEU A 1 8.238 -6.205 -0.011 1.00 0.00 H new ATOM 0 HG LEU A 1 9.760 -3.602 0.446 1.00 0.00 H new ATOM 0 HD11 LEU A 1 11.072 -4.883 2.137 1.00 0.00 H new ATOM 0 HD12 LEU A 1 9.360 -4.763 2.610 1.00 0.00 H new ATOM 0 HD13 LEU A 1 9.987 -6.276 1.915 1.00 0.00 H new ATOM 0 HD21 LEU A 1 11.715 -4.945 -0.276 1.00 0.00 H new ATOM 0 HD22 LEU A 1 10.657 -6.355 -0.521 1.00 0.00 H new ATOM 0 HD23 LEU A 1 10.458 -4.906 -1.535 1.00 0.00 H new ATOM 26 N GLY A 2 5.382 -4.587 -0.923 1.00 0.00 N ATOM 27 CA GLY A 2 4.053 -5.081 -1.265 1.00 0.00 C ATOM 28 C GLY A 2 3.080 -4.863 -0.112 1.00 0.00 C ATOM 29 O GLY A 2 1.910 -4.546 -0.327 1.00 0.00 O ATOM 0 H GLY A 2 5.401 -3.912 -0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.688 -4.570 -2.156 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.106 -6.143 -1.506 1.00 0.00 H new ATOM 33 N LEU A 3 3.571 -5.037 1.114 1.00 0.00 N ATOM 34 CA LEU A 3 2.739 -4.857 2.307 1.00 0.00 C ATOM 35 C LEU A 3 2.978 -3.487 2.934 1.00 0.00 C ATOM 36 O LEU A 3 2.173 -3.012 3.735 1.00 0.00 O ATOM 37 CB LEU A 3 3.067 -5.946 3.333 1.00 0.00 C ATOM 38 CG LEU A 3 2.771 -7.333 2.745 1.00 0.00 C ATOM 39 CD1 LEU A 3 3.211 -8.406 3.746 1.00 0.00 C ATOM 40 CD2 LEU A 3 1.265 -7.480 2.455 1.00 0.00 C ATOM 0 H LEU A 3 4.537 -5.301 1.309 1.00 0.00 H new ATOM 0 HA LEU A 3 1.693 -4.929 2.010 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.116 -5.881 3.621 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.478 -5.793 4.238 1.00 0.00 H new ATOM 0 HG LEU A 3 3.319 -7.452 1.810 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.004 -9.394 3.335 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.280 -8.309 3.937 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.663 -8.279 4.680 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.069 -8.468 2.038 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.703 -7.359 3.381 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.956 -6.717 1.740 1.00 0.00 H new ATOM 52 N LEU A 4 4.093 -2.860 2.572 1.00 0.00 N ATOM 53 CA LEU A 4 4.431 -1.547 3.113 1.00 0.00 C ATOM 54 C LEU A 4 3.401 -0.502 2.694 1.00 0.00 C ATOM 55 O LEU A 4 3.011 0.351 3.494 1.00 0.00 O ATOM 56 CB LEU A 4 5.827 -1.129 2.630 1.00 0.00 C ATOM 57 CG LEU A 4 6.192 0.268 3.164 1.00 0.00 C ATOM 58 CD1 LEU A 4 6.108 0.293 4.699 1.00 0.00 C ATOM 59 CD2 LEU A 4 7.620 0.612 2.725 1.00 0.00 C ATOM 0 H LEU A 4 4.773 -3.236 1.912 1.00 0.00 H new ATOM 0 HA LEU A 4 4.428 -1.612 4.201 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.566 -1.856 2.965 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.854 -1.126 1.540 1.00 0.00 H new ATOM 0 HG LEU A 4 5.490 0.999 2.763 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.369 1.287 5.062 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.093 0.047 5.012 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.802 -0.438 5.113 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.887 1.600 3.099 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.312 -0.128 3.127 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.677 0.608 1.636 1.00 0.00 H new ATOM 71 N SER A 5 2.976 -0.558 1.436 1.00 0.00 N ATOM 72 CA SER A 5 2.006 0.406 0.927 1.00 0.00 C ATOM 73 C SER A 5 0.700 0.341 1.715 1.00 0.00 C ATOM 74 O SER A 5 0.153 1.374 2.104 1.00 0.00 O ATOM 75 CB SER A 5 1.724 0.132 -0.549 1.00 0.00 C ATOM 76 OG SER A 5 0.799 1.095 -1.037 1.00 0.00 O ATOM 0 H SER A 5 3.284 -1.253 0.756 1.00 0.00 H new ATOM 0 HA SER A 5 2.430 1.404 1.042 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.650 0.177 -1.122 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.320 -0.873 -0.674 1.00 0.00 H new ATOM 0 HG SER A 5 0.617 0.923 -1.984 1.00 0.00 H new ATOM 82 N TYR A 6 0.206 -0.869 1.952 1.00 0.00 N ATOM 83 CA TYR A 6 -1.035 -1.035 2.701 1.00 0.00 C ATOM 84 C TYR A 6 -0.845 -0.604 4.151 1.00 0.00 C ATOM 85 O TYR A 6 -1.713 0.042 4.740 1.00 0.00 O ATOM 86 CB TYR A 6 -1.490 -2.494 2.653 1.00 0.00 C ATOM 87 CG TYR A 6 -1.867 -2.857 1.235 1.00 0.00 C ATOM 88 CD1 TYR A 6 -3.101 -2.455 0.711 1.00 0.00 C ATOM 89 CD2 TYR A 6 -0.978 -3.594 0.442 1.00 0.00 C ATOM 90 CE1 TYR A 6 -3.449 -2.790 -0.603 1.00 0.00 C ATOM 91 CE2 TYR A 6 -1.326 -3.928 -0.874 1.00 0.00 C ATOM 92 CZ TYR A 6 -2.561 -3.527 -1.395 1.00 0.00 C ATOM 93 OH TYR A 6 -2.902 -3.856 -2.692 1.00 0.00 O ATOM 0 H TYR A 6 0.638 -1.739 1.641 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.799 -0.406 2.243 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.692 -3.147 3.007 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.342 -2.643 3.317 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.786 -1.885 1.321 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.025 -3.905 0.844 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.402 -2.480 -1.005 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.640 -4.495 -1.486 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.174 -4.368 -3.102 1.00 0.00 H new ATOM 103 N GLY A 7 0.302 -0.968 4.723 1.00 0.00 N ATOM 104 CA GLY A 7 0.613 -0.621 6.110 1.00 0.00 C ATOM 105 C GLY A 7 1.483 0.627 6.174 1.00 0.00 C ATOM 106 O GLY A 7 2.289 0.789 7.089 1.00 0.00 O ATOM 0 H GLY A 7 1.030 -1.502 4.249 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.311 -0.454 6.664 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.127 -1.453 6.591 1.00 0.00 H new ATOM 110 N ALA A 8 1.316 1.509 5.193 1.00 0.00 N ATOM 111 CA ALA A 8 2.095 2.739 5.146 1.00 0.00 C ATOM 112 C ALA A 8 1.875 3.561 6.412 1.00 0.00 C ATOM 113 O ALA A 8 2.825 4.065 7.009 1.00 0.00 O ATOM 114 CB ALA A 8 1.690 3.569 3.926 1.00 0.00 C ATOM 0 H ALA A 8 0.653 1.395 4.426 1.00 0.00 H new ATOM 0 HA ALA A 8 3.150 2.474 5.073 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.277 4.487 3.899 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.873 2.994 3.018 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.631 3.818 3.991 1.00 0.00 H new ATOM 120 N GLY A 9 0.612 3.692 6.819 1.00 0.00 N ATOM 121 CA GLY A 9 0.267 4.456 8.020 1.00 0.00 C ATOM 122 C GLY A 9 -0.754 3.705 8.867 1.00 0.00 C ATOM 123 O GLY A 9 -0.731 3.781 10.094 1.00 0.00 O ATOM 0 H GLY A 9 -0.187 3.281 6.337 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.166 4.643 8.608 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.136 5.428 7.735 1.00 0.00 H new ATOM 127 N VAL A 10 -1.647 2.981 8.203 1.00 0.00 N ATOM 128 CA VAL A 10 -2.672 2.220 8.910 1.00 0.00 C ATOM 129 C VAL A 10 -2.029 1.151 9.786 1.00 0.00 C ATOM 130 O VAL A 10 -2.391 0.994 10.950 1.00 0.00 O ATOM 131 CB VAL A 10 -3.621 1.563 7.905 1.00 0.00 C ATOM 132 CG1 VAL A 10 -4.617 0.667 8.646 1.00 0.00 C ATOM 133 CG2 VAL A 10 -4.381 2.648 7.139 1.00 0.00 C ATOM 0 H VAL A 10 -1.684 2.904 7.187 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.237 2.903 9.545 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.045 0.958 7.205 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.291 0.201 7.928 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.075 -0.107 9.190 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.194 1.268 9.348 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.057 2.182 6.423 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.956 3.253 7.840 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.672 3.283 6.608 1.00 0.00 H new ATOM 143 N ALA A 11 -1.073 0.422 9.219 1.00 0.00 N ATOM 144 CA ALA A 11 -0.384 -0.628 9.958 1.00 0.00 C ATOM 145 C ALA A 11 -1.383 -1.555 10.643 1.00 0.00 C ATOM 146 O ALA A 11 -1.151 -2.012 11.762 1.00 0.00 O ATOM 147 CB ALA A 11 0.537 -0.010 11.009 1.00 0.00 C ATOM 0 H ALA A 11 -0.760 0.539 8.255 1.00 0.00 H new ATOM 0 HA ALA A 11 0.206 -1.210 9.250 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.048 -0.802 11.556 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.274 0.625 10.518 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.053 0.588 11.703 1.00 0.00 H new ATOM 153 N SER A 12 -2.493 -1.829 9.965 1.00 0.00 N ATOM 154 CA SER A 12 -3.522 -2.704 10.519 1.00 0.00 C ATOM 155 C SER A 12 -4.187 -2.057 11.734 1.00 0.00 C ATOM 156 O SER A 12 -4.876 -2.725 12.506 1.00 0.00 O ATOM 157 CB SER A 12 -2.910 -4.050 10.918 1.00 0.00 C ATOM 158 OG SER A 12 -3.931 -5.037 10.958 1.00 0.00 O ATOM 0 H SER A 12 -2.703 -1.461 9.037 1.00 0.00 H new ATOM 0 HA SER A 12 -4.280 -2.867 9.753 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.138 -4.337 10.204 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.428 -3.969 11.892 1.00 0.00 H new ATOM 0 HG SER A 12 -4.699 -4.693 11.460 1.00 0.00 H new ATOM 164 N LEU A 13 -3.976 -0.755 11.893 1.00 0.00 N ATOM 165 CA LEU A 13 -4.558 -0.024 13.016 1.00 0.00 C ATOM 166 C LEU A 13 -4.190 -0.697 14.344 1.00 0.00 C ATOM 167 O LEU A 13 -5.044 -1.270 15.020 1.00 0.00 O ATOM 168 CB LEU A 13 -6.093 0.034 12.829 1.00 0.00 C ATOM 169 CG LEU A 13 -6.696 1.311 13.456 1.00 0.00 C ATOM 170 CD1 LEU A 13 -8.059 1.595 12.822 1.00 0.00 C ATOM 171 CD2 LEU A 13 -6.888 1.115 14.963 1.00 0.00 C ATOM 0 H LEU A 13 -3.410 -0.186 11.264 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.160 0.990 13.043 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.332 0.003 11.766 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.549 -0.845 13.284 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.017 2.145 13.279 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.485 2.496 13.264 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.938 1.740 11.748 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -8.726 0.752 13.001 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.313 2.020 15.396 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.563 0.277 15.138 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.924 0.908 15.429 1.00 0.00 H new ATOM 183 N PRO A 14 -2.936 -0.642 14.720 1.00 0.00 N ATOM 184 CA PRO A 14 -2.430 -1.250 15.975 1.00 0.00 C ATOM 185 C PRO A 14 -2.365 -0.249 17.133 1.00 0.00 C ATOM 186 O PRO A 14 -3.070 -0.392 18.132 1.00 0.00 O ATOM 187 CB PRO A 14 -1.029 -1.709 15.558 1.00 0.00 C ATOM 188 CG PRO A 14 -0.574 -0.707 14.519 1.00 0.00 C ATOM 189 CD PRO A 14 -1.838 0.007 13.991 1.00 0.00 C ATOM 0 HA PRO A 14 -3.072 -2.046 16.353 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.351 -1.727 16.411 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.052 -2.719 15.148 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.120 0.011 14.955 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.047 -1.207 13.707 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.805 1.078 14.189 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.946 -0.115 12.913 1.00 0.00 H new ATOM 197 N LEU A 15 -1.503 0.753 16.989 1.00 0.00 N ATOM 198 CA LEU A 15 -1.329 1.769 18.022 1.00 0.00 C ATOM 199 C LEU A 15 -2.618 2.557 18.231 1.00 0.00 C ATOM 200 O LEU A 15 -2.995 2.862 19.359 1.00 0.00 O ATOM 201 CB LEU A 15 -0.208 2.732 17.620 1.00 0.00 C ATOM 202 CG LEU A 15 1.147 2.008 17.638 1.00 0.00 C ATOM 203 CD1 LEU A 15 2.199 2.905 16.977 1.00 0.00 C ATOM 204 CD2 LEU A 15 1.576 1.692 19.087 1.00 0.00 C ATOM 0 H LEU A 15 -0.914 0.883 16.167 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.069 1.267 18.954 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.402 3.131 16.624 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.184 3.580 18.305 1.00 0.00 H new ATOM 0 HG LEU A 15 1.056 1.069 17.092 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.165 2.400 16.985 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.906 3.112 15.948 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.276 3.843 17.528 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.538 1.179 19.078 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.665 2.621 19.651 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.828 1.053 19.557 1.00 0.00 H new ATOM 216 N LEU A 16 -3.285 2.885 17.131 1.00 0.00 N ATOM 217 CA LEU A 16 -4.526 3.646 17.200 1.00 0.00 C ATOM 218 C LEU A 16 -5.582 2.867 17.974 1.00 0.00 C ATOM 219 O LEU A 16 -6.347 3.439 18.750 1.00 0.00 O ATOM 220 CB LEU A 16 -5.038 3.930 15.787 1.00 0.00 C ATOM 221 CG LEU A 16 -4.096 4.904 15.067 1.00 0.00 C ATOM 222 CD1 LEU A 16 -4.467 4.939 13.582 1.00 0.00 C ATOM 223 CD2 LEU A 16 -4.217 6.321 15.664 1.00 0.00 C ATOM 0 H LEU A 16 -2.990 2.638 16.186 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.330 4.587 17.714 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.109 2.999 15.224 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.042 4.352 15.834 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.067 4.566 15.192 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.805 5.628 13.058 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.362 3.941 13.157 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.499 5.273 13.473 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.541 6.996 15.139 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.242 6.676 15.554 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.954 6.294 16.721 1.00 0.00 H new ATOM 235 N ASN A 17 -5.621 1.559 17.753 1.00 0.00 N ATOM 236 CA ASN A 17 -6.592 0.707 18.431 1.00 0.00 C ATOM 237 C ASN A 17 -6.417 0.788 19.945 1.00 0.00 C ATOM 238 O ASN A 17 -7.398 0.834 20.688 1.00 0.00 O ATOM 239 CB ASN A 17 -6.419 -0.746 17.981 1.00 0.00 C ATOM 240 CG ASN A 17 -7.419 -1.638 18.708 1.00 0.00 C ATOM 241 OD1 ASN A 17 -8.183 -1.162 19.548 1.00 0.00 O ATOM 242 ND2 ASN A 17 -7.459 -2.913 18.433 1.00 0.00 N ATOM 0 H ASN A 17 -4.996 1.067 17.114 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.591 1.056 18.170 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.567 -0.822 16.904 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.403 -1.081 18.188 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.124 -3.518 18.914 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.825 -3.305 17.737 1.00 0.00 H new ATOM 249 N VAL A 18 -5.168 0.806 20.399 1.00 0.00 N ATOM 250 CA VAL A 18 -4.890 0.882 21.829 1.00 0.00 C ATOM 251 C VAL A 18 -5.426 2.190 22.404 1.00 0.00 C ATOM 252 O VAL A 18 -6.101 2.197 23.434 1.00 0.00 O ATOM 253 CB VAL A 18 -3.380 0.783 22.073 1.00 0.00 C ATOM 254 CG1 VAL A 18 -3.070 1.063 23.546 1.00 0.00 C ATOM 255 CG2 VAL A 18 -2.902 -0.626 21.712 1.00 0.00 C ATOM 0 H VAL A 18 -4.340 0.769 19.805 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.388 0.051 22.328 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.866 1.518 21.454 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.995 0.991 23.712 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.411 2.065 23.805 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.583 0.332 24.171 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.828 -0.701 21.884 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.421 -1.356 22.333 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.116 -0.825 20.662 1.00 0.00 H new ATOM 265 N ILE A 19 -5.131 3.293 21.725 1.00 0.00 N ATOM 266 CA ILE A 19 -5.599 4.600 22.170 1.00 0.00 C ATOM 267 C ILE A 19 -7.117 4.679 22.052 1.00 0.00 C ATOM 268 O ILE A 19 -7.797 5.178 22.948 1.00 0.00 O ATOM 269 CB ILE A 19 -4.958 5.707 21.327 1.00 0.00 C ATOM 270 CG1 ILE A 19 -3.427 5.566 21.352 1.00 0.00 C ATOM 271 CG2 ILE A 19 -5.364 7.078 21.873 1.00 0.00 C ATOM 272 CD1 ILE A 19 -2.899 5.575 22.796 1.00 0.00 C ATOM 0 H ILE A 19 -4.574 3.309 20.871 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.313 4.737 23.213 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.306 5.616 20.298 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.135 4.638 20.860 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.973 6.382 20.789 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.905 7.861 21.269 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.449 7.179 21.834 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -5.028 7.172 22.906 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.814 5.474 22.787 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.172 6.514 23.277 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.336 4.743 23.349 1.00 0.00 H new ATOM 284 N ALA A 20 -7.639 4.184 20.931 1.00 0.00 N ATOM 285 CA ALA A 20 -9.079 4.200 20.693 1.00 0.00 C ATOM 286 C ALA A 20 -9.746 2.996 21.351 1.00 0.00 C ATOM 287 O ALA A 20 -10.953 2.796 21.213 1.00 0.00 O ATOM 288 CB ALA A 20 -9.358 4.180 19.188 1.00 0.00 C ATOM 0 H ALA A 20 -7.089 3.770 20.178 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.490 5.111 21.128 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.434 4.192 19.017 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.907 5.056 18.723 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.931 3.277 18.751 1.00 0.00 H new HETATM 294 N NH2 A 21 -9.026 2.176 22.067 1.00 0.00 N TER 297 NH2 A 21