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 K(o=0,f=-0.67) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 6.387 -5.463 -0.039 1.00 0.00 C HETATM 2 O ACE A 0 5.620 -6.406 -0.228 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.188 -5.355 1.253 1.00 0.00 C HETATM 0 H1 ACE A 0 8.253 -5.356 1.022 1.00 0.00 H new HETATM 0 H2 ACE A 0 6.929 -4.428 1.765 1.00 0.00 H new HETATM 0 H3 ACE A 0 6.955 -6.203 1.897 1.00 0.00 H new ATOM 7 N LEU A 1 6.570 -4.490 -0.925 1.00 0.00 N ATOM 8 CA LEU A 1 5.859 -4.486 -2.198 1.00 0.00 C ATOM 9 C LEU A 1 4.377 -4.781 -1.987 1.00 0.00 C ATOM 10 O LEU A 1 3.821 -5.685 -2.610 1.00 0.00 O ATOM 11 CB LEU A 1 6.457 -5.545 -3.129 1.00 0.00 C ATOM 12 CG LEU A 1 7.889 -5.153 -3.528 1.00 0.00 C ATOM 13 CD1 LEU A 1 8.567 -6.354 -4.195 1.00 0.00 C ATOM 14 CD2 LEU A 1 7.872 -3.962 -4.508 1.00 0.00 C ATOM 0 H LEU A 1 7.200 -3.700 -0.787 1.00 0.00 H new ATOM 0 HA LEU A 1 5.963 -3.498 -2.647 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.463 -6.515 -2.632 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.838 -5.647 -4.021 1.00 0.00 H new ATOM 0 HG LEU A 1 8.440 -4.859 -2.634 1.00 0.00 H new ATOM 0 HD11 LEU A 1 9.584 -6.085 -4.482 1.00 0.00 H new ATOM 0 HD12 LEU A 1 8.596 -7.190 -3.496 1.00 0.00 H new ATOM 0 HD13 LEU A 1 8.004 -6.643 -5.083 1.00 0.00 H new ATOM 0 HD21 LEU A 1 8.895 -3.699 -4.779 1.00 0.00 H new ATOM 0 HD22 LEU A 1 7.318 -4.237 -5.406 1.00 0.00 H new ATOM 0 HD23 LEU A 1 7.391 -3.107 -4.033 1.00 0.00 H new ATOM 26 N GLY A 2 3.740 -4.010 -1.108 1.00 0.00 N ATOM 27 CA GLY A 2 2.317 -4.197 -0.826 1.00 0.00 C ATOM 28 C GLY A 2 1.988 -3.804 0.607 1.00 0.00 C ATOM 29 O GLY A 2 1.342 -2.786 0.852 1.00 0.00 O ATOM 0 H GLY A 2 4.182 -3.256 -0.582 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.724 -3.597 -1.516 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.043 -5.239 -0.993 1.00 0.00 H new ATOM 33 N LEU A 3 2.427 -4.631 1.546 1.00 0.00 N ATOM 34 CA LEU A 3 2.171 -4.382 2.956 1.00 0.00 C ATOM 35 C LEU A 3 2.839 -3.093 3.420 1.00 0.00 C ATOM 36 O LEU A 3 2.269 -2.347 4.214 1.00 0.00 O ATOM 37 CB LEU A 3 2.680 -5.553 3.798 1.00 0.00 C ATOM 38 CG LEU A 3 1.821 -6.801 3.537 1.00 0.00 C ATOM 39 CD1 LEU A 3 2.460 -8.000 4.246 1.00 0.00 C ATOM 40 CD2 LEU A 3 0.380 -6.586 4.053 1.00 0.00 C ATOM 0 H LEU A 3 2.961 -5.479 1.356 1.00 0.00 H new ATOM 0 HA LEU A 3 1.094 -4.278 3.086 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.722 -5.761 3.554 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.646 -5.293 4.856 1.00 0.00 H new ATOM 0 HG LEU A 3 1.773 -6.988 2.464 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.858 -8.891 4.067 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.466 -8.158 3.858 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.510 -7.805 5.317 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.213 -7.480 3.859 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.403 -6.391 5.125 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.067 -5.735 3.539 1.00 0.00 H new ATOM 52 N LEU A 4 4.052 -2.839 2.943 1.00 0.00 N ATOM 53 CA LEU A 4 4.770 -1.635 3.351 1.00 0.00 C ATOM 54 C LEU A 4 4.002 -0.382 2.938 1.00 0.00 C ATOM 55 O LEU A 4 3.806 0.526 3.746 1.00 0.00 O ATOM 56 CB LEU A 4 6.170 -1.623 2.720 1.00 0.00 C ATOM 57 CG LEU A 4 6.921 -0.334 3.091 1.00 0.00 C ATOM 58 CD1 LEU A 4 6.991 -0.176 4.618 1.00 0.00 C ATOM 59 CD2 LEU A 4 8.341 -0.402 2.518 1.00 0.00 C ATOM 0 H LEU A 4 4.552 -3.437 2.286 1.00 0.00 H new ATOM 0 HA LEU A 4 4.864 -1.639 4.437 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.736 -2.490 3.061 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.087 -1.702 1.636 1.00 0.00 H new ATOM 0 HG LEU A 4 6.390 0.523 2.675 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.526 0.741 4.865 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.981 -0.128 5.026 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.516 -1.029 5.048 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.882 0.509 2.776 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.861 -1.264 2.936 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.291 -0.499 1.433 1.00 0.00 H new ATOM 71 N SER A 5 3.560 -0.336 1.684 1.00 0.00 N ATOM 72 CA SER A 5 2.806 0.816 1.199 1.00 0.00 C ATOM 73 C SER A 5 1.460 0.905 1.911 1.00 0.00 C ATOM 74 O SER A 5 1.044 1.977 2.353 1.00 0.00 O ATOM 75 CB SER A 5 2.583 0.697 -0.310 1.00 0.00 C ATOM 76 OG SER A 5 1.885 1.845 -0.772 1.00 0.00 O ATOM 0 H SER A 5 3.708 -1.072 0.994 1.00 0.00 H new ATOM 0 HA SER A 5 3.378 1.720 1.408 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.540 0.607 -0.825 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.013 -0.205 -0.535 1.00 0.00 H new ATOM 0 HG SER A 5 1.741 1.773 -1.739 1.00 0.00 H new ATOM 82 N TYR A 6 0.794 -0.238 2.018 1.00 0.00 N ATOM 83 CA TYR A 6 -0.504 -0.315 2.677 1.00 0.00 C ATOM 84 C TYR A 6 -0.386 0.050 4.156 1.00 0.00 C ATOM 85 O TYR A 6 -1.203 0.802 4.689 1.00 0.00 O ATOM 86 CB TYR A 6 -1.061 -1.735 2.522 1.00 0.00 C ATOM 87 CG TYR A 6 -2.298 -1.912 3.375 1.00 0.00 C ATOM 88 CD1 TYR A 6 -3.490 -1.267 3.025 1.00 0.00 C ATOM 89 CD2 TYR A 6 -2.251 -2.724 4.516 1.00 0.00 C ATOM 90 CE1 TYR A 6 -4.633 -1.433 3.815 1.00 0.00 C ATOM 91 CE2 TYR A 6 -3.393 -2.891 5.306 1.00 0.00 C ATOM 92 CZ TYR A 6 -4.585 -2.245 4.956 1.00 0.00 C ATOM 93 OH TYR A 6 -5.713 -2.409 5.735 1.00 0.00 O ATOM 0 H TYR A 6 1.133 -1.129 1.655 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.183 0.398 2.211 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.302 -1.926 1.476 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.304 -2.463 2.813 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.528 -0.641 2.145 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.331 -3.222 4.786 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.553 -0.935 3.545 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.355 -3.517 6.185 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.508 -3.004 6.486 1.00 0.00 H new ATOM 103 N GLY A 7 0.632 -0.492 4.812 1.00 0.00 N ATOM 104 CA GLY A 7 0.851 -0.230 6.229 1.00 0.00 C ATOM 105 C GLY A 7 1.526 1.119 6.446 1.00 0.00 C ATOM 106 O GLY A 7 1.864 1.478 7.574 1.00 0.00 O ATOM 0 H GLY A 7 1.318 -1.115 4.386 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.103 -0.251 6.756 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.468 -1.021 6.656 1.00 0.00 H new ATOM 110 N ALA A 8 1.723 1.865 5.363 1.00 0.00 N ATOM 111 CA ALA A 8 2.362 3.172 5.460 1.00 0.00 C ATOM 112 C ALA A 8 1.542 4.099 6.353 1.00 0.00 C ATOM 113 O ALA A 8 2.093 4.855 7.152 1.00 0.00 O ATOM 114 CB ALA A 8 2.499 3.791 4.068 1.00 0.00 C ATOM 0 H ALA A 8 1.453 1.591 4.419 1.00 0.00 H new ATOM 0 HA ALA A 8 3.352 3.043 5.897 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.977 4.767 4.149 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.107 3.141 3.439 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.511 3.907 3.623 1.00 0.00 H new ATOM 120 N GLY A 9 0.218 4.029 6.213 1.00 0.00 N ATOM 121 CA GLY A 9 -0.686 4.859 7.011 1.00 0.00 C ATOM 122 C GLY A 9 -1.374 4.027 8.088 1.00 0.00 C ATOM 123 O GLY A 9 -1.370 4.390 9.265 1.00 0.00 O ATOM 0 H GLY A 9 -0.252 3.407 5.555 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.127 5.672 7.474 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.435 5.316 6.364 1.00 0.00 H new ATOM 127 N VAL A 10 -1.967 2.912 7.673 1.00 0.00 N ATOM 128 CA VAL A 10 -2.663 2.033 8.606 1.00 0.00 C ATOM 129 C VAL A 10 -1.690 1.473 9.638 1.00 0.00 C ATOM 130 O VAL A 10 -1.983 1.446 10.834 1.00 0.00 O ATOM 131 CB VAL A 10 -3.317 0.879 7.842 1.00 0.00 C ATOM 132 CG1 VAL A 10 -3.991 -0.072 8.829 1.00 0.00 C ATOM 133 CG2 VAL A 10 -4.361 1.437 6.873 1.00 0.00 C ATOM 0 H VAL A 10 -1.980 2.597 6.703 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.430 2.611 9.121 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.555 0.336 7.282 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.456 -0.893 8.283 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.246 -0.470 9.517 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.753 0.467 9.392 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.827 0.616 6.328 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.123 1.981 7.432 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.878 2.113 6.167 1.00 0.00 H new ATOM 143 N ALA A 11 -0.530 1.029 9.167 1.00 0.00 N ATOM 144 CA ALA A 11 0.485 0.472 10.053 1.00 0.00 C ATOM 145 C ALA A 11 -0.054 -0.746 10.800 1.00 0.00 C ATOM 146 O ALA A 11 0.399 -1.064 11.900 1.00 0.00 O ATOM 147 CB ALA A 11 0.950 1.534 11.053 1.00 0.00 C ATOM 0 H ALA A 11 -0.270 1.044 8.181 1.00 0.00 H new ATOM 0 HA ALA A 11 1.333 0.156 9.445 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.708 1.108 11.710 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.372 2.382 10.513 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.101 1.870 11.648 1.00 0.00 H new ATOM 153 N SER A 12 -1.010 -1.436 10.183 1.00 0.00 N ATOM 154 CA SER A 12 -1.591 -2.632 10.786 1.00 0.00 C ATOM 155 C SER A 12 -2.459 -2.280 11.999 1.00 0.00 C ATOM 156 O SER A 12 -2.679 -3.116 12.875 1.00 0.00 O ATOM 157 CB SER A 12 -0.466 -3.601 11.190 1.00 0.00 C ATOM 158 OG SER A 12 -0.809 -4.916 10.771 1.00 0.00 O ATOM 0 H SER A 12 -1.397 -1.190 9.272 1.00 0.00 H new ATOM 0 HA SER A 12 -2.236 -3.113 10.051 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.475 -3.295 10.734 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.319 -3.577 12.270 1.00 0.00 H new ATOM 0 HG SER A 12 -0.095 -5.537 11.025 1.00 0.00 H new ATOM 164 N LEU A 13 -2.951 -1.047 12.043 1.00 0.00 N ATOM 165 CA LEU A 13 -3.793 -0.615 13.157 1.00 0.00 C ATOM 166 C LEU A 13 -3.112 -0.946 14.494 1.00 0.00 C ATOM 167 O LEU A 13 -3.581 -1.802 15.244 1.00 0.00 O ATOM 168 CB LEU A 13 -5.164 -1.329 13.054 1.00 0.00 C ATOM 169 CG LEU A 13 -6.184 -0.448 12.301 1.00 0.00 C ATOM 170 CD1 LEU A 13 -7.262 -1.329 11.660 1.00 0.00 C ATOM 171 CD2 LEU A 13 -6.850 0.526 13.280 1.00 0.00 C ATOM 0 H LEU A 13 -2.786 -0.336 11.331 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.942 0.464 13.111 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.046 -2.281 12.536 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.538 -1.554 14.053 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.661 0.111 11.525 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.978 -0.701 11.131 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.797 -2.020 10.957 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.779 -1.894 12.436 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.569 1.146 12.744 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.365 -0.036 14.059 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.090 1.162 13.734 1.00 0.00 H new ATOM 183 N PRO A 14 -2.022 -0.288 14.802 1.00 0.00 N ATOM 184 CA PRO A 14 -1.269 -0.513 16.059 1.00 0.00 C ATOM 185 C PRO A 14 -1.686 0.456 17.170 1.00 0.00 C ATOM 186 O PRO A 14 -2.465 0.108 18.056 1.00 0.00 O ATOM 187 CB PRO A 14 0.178 -0.269 15.619 1.00 0.00 C ATOM 188 CG PRO A 14 0.094 0.733 14.488 1.00 0.00 C ATOM 189 CD PRO A 14 -1.369 0.743 13.987 1.00 0.00 C ATOM 0 HA PRO A 14 -1.441 -1.500 16.488 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.778 0.118 16.442 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.649 -1.195 15.289 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.389 1.725 14.831 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.774 0.459 13.681 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.834 1.719 14.128 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -1.430 0.511 12.924 1.00 0.00 H new ATOM 197 N LEU A 15 -1.151 1.672 17.110 1.00 0.00 N ATOM 198 CA LEU A 15 -1.455 2.695 18.105 1.00 0.00 C ATOM 199 C LEU A 15 -2.934 3.064 18.067 1.00 0.00 C ATOM 200 O LEU A 15 -3.557 3.282 19.106 1.00 0.00 O ATOM 201 CB LEU A 15 -0.615 3.947 17.839 1.00 0.00 C ATOM 202 CG LEU A 15 0.871 3.651 18.092 1.00 0.00 C ATOM 203 CD1 LEU A 15 1.702 4.858 17.640 1.00 0.00 C ATOM 204 CD2 LEU A 15 1.122 3.374 19.590 1.00 0.00 C ATOM 0 H LEU A 15 -0.504 1.973 16.381 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.217 2.294 19.090 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.758 4.278 16.810 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.947 4.760 18.484 1.00 0.00 H new ATOM 0 HG LEU A 15 1.162 2.766 17.527 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.759 4.658 17.815 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.538 5.035 16.577 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.401 5.740 18.206 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.180 3.166 19.749 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.831 4.247 20.175 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.532 2.513 19.905 1.00 0.00 H new ATOM 216 N LEU A 16 -3.485 3.144 16.863 1.00 0.00 N ATOM 217 CA LEU A 16 -4.889 3.499 16.694 1.00 0.00 C ATOM 218 C LEU A 16 -5.777 2.466 17.379 1.00 0.00 C ATOM 219 O LEU A 16 -6.759 2.813 18.036 1.00 0.00 O ATOM 220 CB LEU A 16 -5.224 3.551 15.199 1.00 0.00 C ATOM 221 CG LEU A 16 -4.686 4.849 14.575 1.00 0.00 C ATOM 222 CD1 LEU A 16 -4.640 4.689 13.053 1.00 0.00 C ATOM 223 CD2 LEU A 16 -5.594 6.042 14.927 1.00 0.00 C ATOM 0 H LEU A 16 -2.984 2.969 15.992 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.067 4.475 17.145 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.790 2.689 14.692 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.303 3.493 15.059 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.688 5.040 14.970 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.259 5.606 12.602 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.984 3.858 12.794 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.644 4.490 12.678 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.194 6.950 14.475 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.599 5.859 14.546 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.633 6.163 16.010 1.00 0.00 H new ATOM 235 N ASN A 17 -5.423 1.198 17.223 1.00 0.00 N ATOM 236 CA ASN A 17 -6.196 0.121 17.833 1.00 0.00 C ATOM 237 C ASN A 17 -6.191 0.258 19.352 1.00 0.00 C ATOM 238 O ASN A 17 -7.214 0.060 20.005 1.00 0.00 O ATOM 239 CB ASN A 17 -5.604 -1.234 17.445 1.00 0.00 C ATOM 240 CG ASN A 17 -6.443 -2.356 18.048 1.00 0.00 C ATOM 241 OD1 ASN A 17 -7.669 -2.261 18.089 1.00 0.00 O ATOM 242 ND2 ASN A 17 -5.852 -3.414 18.526 1.00 0.00 N ATOM 0 H ASN A 17 -4.613 0.890 16.685 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.222 0.186 17.472 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.576 -1.332 16.360 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.575 -1.306 17.798 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.406 -4.166 18.936 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.835 -3.490 18.491 1.00 0.00 H new ATOM 249 N VAL A 18 -5.034 0.606 19.906 1.00 0.00 N ATOM 250 CA VAL A 18 -4.913 0.773 21.350 1.00 0.00 C ATOM 251 C VAL A 18 -5.799 1.922 21.816 1.00 0.00 C ATOM 252 O VAL A 18 -6.530 1.800 22.799 1.00 0.00 O ATOM 253 CB VAL A 18 -3.456 1.058 21.723 1.00 0.00 C ATOM 254 CG1 VAL A 18 -3.359 1.365 23.219 1.00 0.00 C ATOM 255 CG2 VAL A 18 -2.601 -0.170 21.400 1.00 0.00 C ATOM 0 H VAL A 18 -4.175 0.776 19.383 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.233 -0.146 21.840 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.097 1.915 21.154 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.321 1.568 23.482 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.969 2.238 23.452 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.718 0.509 23.790 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.563 0.030 21.665 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.963 -1.025 21.971 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.668 -0.390 20.335 1.00 0.00 H new ATOM 265 N ILE A 19 -5.734 3.034 21.093 1.00 0.00 N ATOM 266 CA ILE A 19 -6.539 4.202 21.426 1.00 0.00 C ATOM 267 C ILE A 19 -8.018 3.869 21.278 1.00 0.00 C ATOM 268 O ILE A 19 -8.837 4.231 22.124 1.00 0.00 O ATOM 269 CB ILE A 19 -6.173 5.365 20.500 1.00 0.00 C ATOM 270 CG1 ILE A 19 -4.744 5.818 20.802 1.00 0.00 C ATOM 271 CG2 ILE A 19 -7.133 6.535 20.729 1.00 0.00 C ATOM 272 CD1 ILE A 19 -4.267 6.772 19.706 1.00 0.00 C ATOM 0 H ILE A 19 -5.135 3.151 20.276 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.340 4.491 22.458 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.247 5.037 19.463 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.706 6.314 21.772 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.082 4.954 20.860 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.867 7.359 20.067 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -8.153 6.215 20.518 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.063 6.865 21.765 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.248 7.094 19.922 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.289 6.261 18.744 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.923 7.642 19.670 1.00 0.00 H new ATOM 284 N ALA A 20 -8.349 3.177 20.195 1.00 0.00 N ATOM 285 CA ALA A 20 -9.733 2.795 19.936 1.00 0.00 C ATOM 286 C ALA A 20 -10.208 1.773 20.963 1.00 0.00 C ATOM 287 O ALA A 20 -11.169 2.019 21.692 1.00 0.00 O ATOM 288 CB ALA A 20 -9.858 2.204 18.530 1.00 0.00 C ATOM 0 H ALA A 20 -7.684 2.870 19.486 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.356 3.686 20.012 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.894 1.921 18.345 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.547 2.946 17.794 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.222 1.323 18.448 1.00 0.00 H new HETATM 294 N NH2 A 21 -9.583 0.633 21.064 1.00 0.00 N TER 297 NH2 A 21