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= -1.41! C(o=-1.4!,f=-4.2!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.087 -8.108 -1.695 1.00 0.00 C HETATM 2 O ACE A 0 1.738 -8.224 -2.733 1.00 0.00 O HETATM 3 CH3 ACE A 0 1.260 -9.099 -0.550 1.00 0.00 C HETATM 0 H1 ACE A 0 1.592 -8.569 0.343 1.00 0.00 H new HETATM 0 H2 ACE A 0 0.309 -9.591 -0.348 1.00 0.00 H new HETATM 0 H3 ACE A 0 2.004 -9.847 -0.825 1.00 0.00 H new ATOM 7 N LEU A 1 0.206 -7.134 -1.496 1.00 0.00 N ATOM 8 CA LEU A 1 -0.047 -6.124 -2.517 1.00 0.00 C ATOM 9 C LEU A 1 1.216 -5.312 -2.784 1.00 0.00 C ATOM 10 O LEU A 1 1.521 -4.980 -3.929 1.00 0.00 O ATOM 11 CB LEU A 1 -1.175 -5.192 -2.064 1.00 0.00 C ATOM 12 CG LEU A 1 -2.510 -5.954 -2.034 1.00 0.00 C ATOM 13 CD1 LEU A 1 -3.559 -5.096 -1.321 1.00 0.00 C ATOM 14 CD2 LEU A 1 -2.988 -6.267 -3.468 1.00 0.00 C ATOM 0 H LEU A 1 -0.342 -7.022 -0.643 1.00 0.00 H new ATOM 0 HA LEU A 1 -0.344 -6.627 -3.437 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -0.953 -4.793 -1.074 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -1.248 -4.341 -2.741 1.00 0.00 H new ATOM 0 HG LEU A 1 -2.371 -6.895 -1.502 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -4.509 -5.630 -1.295 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -3.230 -4.891 -0.302 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.685 -4.155 -1.857 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -3.934 -6.807 -3.426 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -3.125 -5.336 -4.017 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -2.243 -6.880 -3.974 1.00 0.00 H new ATOM 26 N GLY A 2 1.952 -4.996 -1.716 1.00 0.00 N ATOM 27 CA GLY A 2 3.190 -4.220 -1.836 1.00 0.00 C ATOM 28 C GLY A 2 3.075 -2.891 -1.106 1.00 0.00 C ATOM 29 O GLY A 2 4.052 -2.153 -0.980 1.00 0.00 O ATOM 0 H GLY A 2 1.714 -5.264 -0.761 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.023 -4.792 -1.427 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.411 -4.043 -2.888 1.00 0.00 H new ATOM 33 N LEU A 3 1.876 -2.594 -0.624 1.00 0.00 N ATOM 34 CA LEU A 3 1.633 -1.349 0.104 1.00 0.00 C ATOM 35 C LEU A 3 1.881 -1.553 1.595 1.00 0.00 C ATOM 36 O LEU A 3 1.802 -0.609 2.381 1.00 0.00 O ATOM 37 CB LEU A 3 0.189 -0.887 -0.111 1.00 0.00 C ATOM 38 CG LEU A 3 -0.067 -0.634 -1.602 1.00 0.00 C ATOM 39 CD1 LEU A 3 -1.543 -0.275 -1.802 1.00 0.00 C ATOM 40 CD2 LEU A 3 0.820 0.523 -2.105 1.00 0.00 C ATOM 0 H LEU A 3 1.057 -3.194 -0.722 1.00 0.00 H new ATOM 0 HA LEU A 3 2.317 -0.589 -0.274 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.502 -1.643 0.261 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.002 0.024 0.458 1.00 0.00 H new ATOM 0 HG LEU A 3 0.176 -1.534 -2.168 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.733 -0.094 -2.860 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.168 -1.099 -1.457 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.780 0.623 -1.232 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.630 0.693 -3.165 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.589 1.429 -1.545 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.869 0.266 -1.962 1.00 0.00 H new ATOM 52 N LEU A 4 2.179 -2.789 1.974 1.00 0.00 N ATOM 53 CA LEU A 4 2.435 -3.110 3.374 1.00 0.00 C ATOM 54 C LEU A 4 3.659 -2.349 3.877 1.00 0.00 C ATOM 55 O LEU A 4 3.662 -1.830 4.992 1.00 0.00 O ATOM 56 CB LEU A 4 2.660 -4.622 3.533 1.00 0.00 C ATOM 57 CG LEU A 4 1.312 -5.364 3.556 1.00 0.00 C ATOM 58 CD1 LEU A 4 0.528 -5.046 4.848 1.00 0.00 C ATOM 59 CD2 LEU A 4 0.488 -4.951 2.329 1.00 0.00 C ATOM 0 H LEU A 4 2.249 -3.582 1.337 1.00 0.00 H new ATOM 0 HA LEU A 4 1.568 -2.813 3.965 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.273 -4.993 2.712 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.207 -4.820 4.455 1.00 0.00 H new ATOM 0 HG LEU A 4 1.501 -6.437 3.531 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.421 -5.583 4.839 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.113 -5.356 5.714 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.338 -3.974 4.904 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.468 -5.474 2.340 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.314 -3.875 2.353 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.033 -5.210 1.421 1.00 0.00 H new ATOM 71 N SER A 5 4.696 -2.287 3.049 1.00 0.00 N ATOM 72 CA SER A 5 5.914 -1.583 3.428 1.00 0.00 C ATOM 73 C SER A 5 5.619 -0.108 3.676 1.00 0.00 C ATOM 74 O SER A 5 6.066 0.468 4.667 1.00 0.00 O ATOM 75 CB SER A 5 6.964 -1.718 2.326 1.00 0.00 C ATOM 76 OG SER A 5 7.987 -0.753 2.532 1.00 0.00 O ATOM 0 H SER A 5 4.718 -2.711 2.121 1.00 0.00 H new ATOM 0 HA SER A 5 6.298 -2.027 4.346 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.388 -2.722 2.333 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.503 -1.574 1.349 1.00 0.00 H new ATOM 0 HG SER A 5 8.663 -0.838 1.828 1.00 0.00 H new ATOM 82 N TYR A 6 4.860 0.495 2.768 1.00 0.00 N ATOM 83 CA TYR A 6 4.505 1.903 2.896 1.00 0.00 C ATOM 84 C TYR A 6 3.601 2.130 4.104 1.00 0.00 C ATOM 85 O TYR A 6 3.773 3.097 4.841 1.00 0.00 O ATOM 86 CB TYR A 6 3.792 2.383 1.630 1.00 0.00 C ATOM 87 CG TYR A 6 4.771 2.412 0.482 1.00 0.00 C ATOM 88 CD1 TYR A 6 5.008 1.254 -0.269 1.00 0.00 C ATOM 89 CD2 TYR A 6 5.441 3.601 0.168 1.00 0.00 C ATOM 90 CE1 TYR A 6 5.917 1.286 -1.333 1.00 0.00 C ATOM 91 CE2 TYR A 6 6.349 3.631 -0.898 1.00 0.00 C ATOM 92 CZ TYR A 6 6.585 2.474 -1.649 1.00 0.00 C ATOM 93 OH TYR A 6 7.480 2.505 -2.699 1.00 0.00 O ATOM 0 H TYR A 6 4.481 0.034 1.941 1.00 0.00 H new ATOM 0 HA TYR A 6 5.425 2.471 3.035 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.959 1.720 1.395 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.373 3.377 1.790 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.490 0.338 -0.028 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.258 4.494 0.747 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.103 0.393 -1.911 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.867 4.547 -1.140 1.00 0.00 H new ATOM 0 HH TYR A 6 7.854 3.407 -2.783 1.00 0.00 H new ATOM 103 N GLY A 7 2.633 1.235 4.293 1.00 0.00 N ATOM 104 CA GLY A 7 1.690 1.344 5.409 1.00 0.00 C ATOM 105 C GLY A 7 2.164 0.539 6.615 1.00 0.00 C ATOM 106 O GLY A 7 1.358 0.108 7.440 1.00 0.00 O ATOM 0 H GLY A 7 2.480 0.427 3.690 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.575 2.391 5.690 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.709 0.989 5.095 1.00 0.00 H new ATOM 110 N ALA A 8 3.473 0.330 6.709 1.00 0.00 N ATOM 111 CA ALA A 8 4.035 -0.440 7.813 1.00 0.00 C ATOM 112 C ALA A 8 3.744 0.216 9.163 1.00 0.00 C ATOM 113 O ALA A 8 4.627 0.815 9.774 1.00 0.00 O ATOM 114 CB ALA A 8 5.547 -0.578 7.636 1.00 0.00 C ATOM 0 H ALA A 8 4.160 0.679 6.040 1.00 0.00 H new ATOM 0 HA ALA A 8 3.566 -1.424 7.801 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.959 -1.154 8.464 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.758 -1.090 6.697 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.003 0.412 7.620 1.00 0.00 H new ATOM 120 N GLY A 9 2.508 0.075 9.633 1.00 0.00 N ATOM 121 CA GLY A 9 2.121 0.633 10.926 1.00 0.00 C ATOM 122 C GLY A 9 1.917 2.142 10.867 1.00 0.00 C ATOM 123 O GLY A 9 2.041 2.833 11.879 1.00 0.00 O ATOM 0 H GLY A 9 1.761 -0.417 9.142 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.200 0.157 11.264 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.889 0.401 11.664 1.00 0.00 H new ATOM 127 N VAL A 10 1.622 2.651 9.682 1.00 0.00 N ATOM 128 CA VAL A 10 1.423 4.087 9.505 1.00 0.00 C ATOM 129 C VAL A 10 0.185 4.603 10.247 1.00 0.00 C ATOM 130 O VAL A 10 0.248 5.622 10.934 1.00 0.00 O ATOM 131 CB VAL A 10 1.292 4.399 8.012 1.00 0.00 C ATOM 132 CG1 VAL A 10 0.848 5.855 7.811 1.00 0.00 C ATOM 133 CG2 VAL A 10 2.646 4.193 7.333 1.00 0.00 C ATOM 0 H VAL A 10 1.515 2.099 8.831 1.00 0.00 H new ATOM 0 HA VAL A 10 2.290 4.594 9.929 1.00 0.00 H new ATOM 0 HB VAL A 10 0.547 3.733 7.575 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.759 6.064 6.745 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.117 6.011 8.294 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.587 6.525 8.251 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.557 4.414 6.269 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.383 4.859 7.782 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.965 3.159 7.463 1.00 0.00 H new ATOM 143 N ALA A 11 -0.944 3.917 10.089 1.00 0.00 N ATOM 144 CA ALA A 11 -2.180 4.359 10.738 1.00 0.00 C ATOM 145 C ALA A 11 -3.230 3.252 10.773 1.00 0.00 C ATOM 146 O ALA A 11 -4.088 3.234 11.657 1.00 0.00 O ATOM 147 CB ALA A 11 -2.751 5.567 9.993 1.00 0.00 C ATOM 0 H ALA A 11 -1.032 3.069 9.529 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.934 4.628 11.765 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.671 5.893 10.479 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.025 6.380 10.008 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.965 5.290 8.961 1.00 0.00 H new ATOM 153 N SER A 12 -3.165 2.330 9.821 1.00 0.00 N ATOM 154 CA SER A 12 -4.120 1.235 9.783 1.00 0.00 C ATOM 155 C SER A 12 -4.017 0.412 11.062 1.00 0.00 C ATOM 156 O SER A 12 -4.985 -0.214 11.489 1.00 0.00 O ATOM 157 CB SER A 12 -3.852 0.335 8.576 1.00 0.00 C ATOM 158 OG SER A 12 -4.241 1.012 7.388 1.00 0.00 O ATOM 0 H SER A 12 -2.470 2.319 9.075 1.00 0.00 H new ATOM 0 HA SER A 12 -5.123 1.653 9.698 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.795 0.075 8.530 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.406 -0.599 8.674 1.00 0.00 H new ATOM 0 HG SER A 12 -4.069 0.438 6.613 1.00 0.00 H new ATOM 164 N LEU A 13 -2.824 0.405 11.664 1.00 0.00 N ATOM 165 CA LEU A 13 -2.584 -0.363 12.892 1.00 0.00 C ATOM 166 C LEU A 13 -2.561 0.553 14.133 1.00 0.00 C ATOM 167 O LEU A 13 -3.296 0.303 15.089 1.00 0.00 O ATOM 168 CB LEU A 13 -1.251 -1.145 12.744 1.00 0.00 C ATOM 169 CG LEU A 13 -1.499 -2.659 12.651 1.00 0.00 C ATOM 170 CD1 LEU A 13 -2.148 -2.997 11.306 1.00 0.00 C ATOM 171 CD2 LEU A 13 -0.161 -3.396 12.762 1.00 0.00 C ATOM 0 H LEU A 13 -2.012 0.920 11.324 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.401 -1.069 13.039 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.725 -0.805 11.852 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.605 -0.932 13.596 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.162 -2.966 13.460 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.321 -4.071 11.246 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.098 -2.470 11.218 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.487 -2.690 10.496 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.331 -4.471 12.697 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.496 -3.082 11.950 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.306 -3.160 13.718 1.00 0.00 H new ATOM 183 N PRO A 14 -1.752 1.593 14.155 1.00 0.00 N ATOM 184 CA PRO A 14 -1.682 2.513 15.333 1.00 0.00 C ATOM 185 C PRO A 14 -3.060 2.991 15.800 1.00 0.00 C ATOM 186 O PRO A 14 -3.321 3.065 17.000 1.00 0.00 O ATOM 187 CB PRO A 14 -0.843 3.695 14.825 1.00 0.00 C ATOM 188 CG PRO A 14 0.007 3.129 13.735 1.00 0.00 C ATOM 189 CD PRO A 14 -0.809 2.000 13.093 1.00 0.00 C ATOM 0 HA PRO A 14 -1.254 2.014 16.202 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.479 4.498 14.452 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.232 4.116 15.623 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.257 3.894 13.000 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.948 2.750 14.133 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.335 2.344 12.202 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.171 1.171 12.786 1.00 0.00 H new ATOM 197 N LEU A 15 -3.939 3.314 14.857 1.00 0.00 N ATOM 198 CA LEU A 15 -5.273 3.785 15.216 1.00 0.00 C ATOM 199 C LEU A 15 -6.034 2.711 15.986 1.00 0.00 C ATOM 200 O LEU A 15 -6.701 3.002 16.977 1.00 0.00 O ATOM 201 CB LEU A 15 -6.058 4.167 13.959 1.00 0.00 C ATOM 202 CG LEU A 15 -5.460 5.430 13.322 1.00 0.00 C ATOM 203 CD1 LEU A 15 -6.119 5.659 11.956 1.00 0.00 C ATOM 204 CD2 LEU A 15 -5.698 6.659 14.228 1.00 0.00 C ATOM 0 H LEU A 15 -3.757 3.260 13.855 1.00 0.00 H new ATOM 0 HA LEU A 15 -5.162 4.664 15.852 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.035 3.345 13.244 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.104 4.340 14.213 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.385 5.295 13.200 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.701 6.554 11.496 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.932 4.799 11.313 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.193 5.787 12.087 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.267 7.545 13.760 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.769 6.807 14.367 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.226 6.494 15.196 1.00 0.00 H new ATOM 216 N LEU A 16 -5.926 1.472 15.528 1.00 0.00 N ATOM 217 CA LEU A 16 -6.604 0.362 16.185 1.00 0.00 C ATOM 218 C LEU A 16 -6.067 0.186 17.603 1.00 0.00 C ATOM 219 O LEU A 16 -6.823 -0.093 18.535 1.00 0.00 O ATOM 220 CB LEU A 16 -6.397 -0.926 15.373 1.00 0.00 C ATOM 221 CG LEU A 16 -7.396 -0.966 14.211 1.00 0.00 C ATOM 222 CD1 LEU A 16 -7.307 0.339 13.412 1.00 0.00 C ATOM 223 CD2 LEU A 16 -7.067 -2.148 13.296 1.00 0.00 C ATOM 0 H LEU A 16 -5.378 1.210 14.708 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.671 0.577 16.241 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.377 -0.967 14.991 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.533 -1.798 16.013 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.406 -1.081 14.605 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.018 0.309 12.586 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.542 1.181 14.063 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.298 0.456 13.018 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.777 -2.177 12.470 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.057 -2.034 12.903 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.132 -3.076 13.863 1.00 0.00 H new ATOM 235 N ASN A 17 -4.759 0.348 17.756 1.00 0.00 N ATOM 236 CA ASN A 17 -4.127 0.204 19.062 1.00 0.00 C ATOM 237 C ASN A 17 -4.681 1.234 20.043 1.00 0.00 C ATOM 238 O ASN A 17 -4.898 0.930 21.214 1.00 0.00 O ATOM 239 CB ASN A 17 -2.614 0.388 18.931 1.00 0.00 C ATOM 240 CG ASN A 17 -1.951 0.238 20.297 1.00 0.00 C ATOM 241 OD1 ASN A 17 -2.284 0.964 21.234 1.00 0.00 O ATOM 242 ND2 ASN A 17 -1.024 -0.665 20.466 1.00 0.00 N ATOM 0 H ASN A 17 -4.118 0.578 16.997 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.342 -0.795 19.441 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.208 -0.349 18.238 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.393 1.372 18.516 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.574 -0.770 21.375 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.749 -1.266 19.689 1.00 0.00 H new ATOM 249 N VAL A 18 -4.905 2.452 19.561 1.00 0.00 N ATOM 250 CA VAL A 18 -5.431 3.514 20.414 1.00 0.00 C ATOM 251 C VAL A 18 -6.810 3.132 20.944 1.00 0.00 C ATOM 252 O VAL A 18 -7.079 3.252 22.138 1.00 0.00 O ATOM 253 CB VAL A 18 -5.518 4.825 19.622 1.00 0.00 C ATOM 254 CG1 VAL A 18 -6.258 5.886 20.442 1.00 0.00 C ATOM 255 CG2 VAL A 18 -4.106 5.325 19.314 1.00 0.00 C ATOM 0 H VAL A 18 -4.733 2.728 18.594 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.757 3.652 21.260 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.060 4.645 18.694 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.315 6.813 19.871 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.266 5.536 20.666 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.721 6.066 21.373 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.165 6.257 18.751 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.570 5.498 20.247 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.576 4.577 18.724 1.00 0.00 H new ATOM 265 N ILE A 19 -7.674 2.659 20.051 1.00 0.00 N ATOM 266 CA ILE A 19 -9.013 2.250 20.455 1.00 0.00 C ATOM 267 C ILE A 19 -8.927 1.049 21.386 1.00 0.00 C ATOM 268 O ILE A 19 -9.613 0.988 22.407 1.00 0.00 O ATOM 269 CB ILE A 19 -9.856 1.887 19.229 1.00 0.00 C ATOM 270 CG1 ILE A 19 -9.865 3.051 18.224 1.00 0.00 C ATOM 271 CG2 ILE A 19 -11.288 1.563 19.664 1.00 0.00 C ATOM 272 CD1 ILE A 19 -10.343 4.347 18.894 1.00 0.00 C ATOM 0 H ILE A 19 -7.474 2.551 19.057 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.487 3.082 20.975 1.00 0.00 H new ATOM 0 HB ILE A 19 -9.419 1.012 18.747 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.864 3.194 17.818 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -10.517 2.808 17.385 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -11.885 1.305 18.789 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.276 0.721 20.356 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -11.724 2.432 20.157 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -10.341 5.156 18.164 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -11.354 4.207 19.278 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -9.674 4.599 19.717 1.00 0.00 H new ATOM 284 N ALA A 20 -8.074 0.094 21.027 1.00 0.00 N ATOM 285 CA ALA A 20 -7.899 -1.104 21.839 1.00 0.00 C ATOM 286 C ALA A 20 -7.055 -0.789 23.069 1.00 0.00 C ATOM 287 O ALA A 20 -7.099 -1.518 24.060 1.00 0.00 O ATOM 288 CB ALA A 20 -7.222 -2.201 21.016 1.00 0.00 C ATOM 0 H ALA A 20 -7.498 0.126 20.186 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.880 -1.452 22.162 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.096 -3.092 21.631 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.841 -2.442 20.152 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.246 -1.852 20.678 1.00 0.00 H new HETATM 294 N NH2 A 21 -6.288 0.265 23.064 1.00 0.00 N TER 297 NH2 A 21