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 -16:sc= 0.823 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 170:sc= -2.2! USER MOD Single : A 17 ASN : amide:sc= -0.369 K(o=-0.37,f=-1.6!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.929 -6.991 -0.093 1.00 0.00 C HETATM 2 O ACE A 0 1.514 -5.988 0.485 1.00 0.00 O HETATM 3 CH3 ACE A 0 1.289 -7.466 -1.392 1.00 0.00 C HETATM 0 H1 ACE A 0 2.036 -7.469 -2.186 1.00 0.00 H new HETATM 0 H2 ACE A 0 0.898 -8.475 -1.258 1.00 0.00 H new HETATM 0 H3 ACE A 0 0.474 -6.794 -1.663 1.00 0.00 H new ATOM 7 N LEU A 1 2.942 -7.721 0.359 1.00 0.00 N ATOM 8 CA LEU A 1 3.637 -7.371 1.591 1.00 0.00 C ATOM 9 C LEU A 1 4.314 -6.010 1.455 1.00 0.00 C ATOM 10 O LEU A 1 4.282 -5.196 2.379 1.00 0.00 O ATOM 11 CB LEU A 1 4.688 -8.434 1.914 1.00 0.00 C ATOM 12 CG LEU A 1 4.004 -9.751 2.310 1.00 0.00 C ATOM 13 CD1 LEU A 1 5.060 -10.858 2.385 1.00 0.00 C ATOM 14 CD2 LEU A 1 3.302 -9.609 3.679 1.00 0.00 C ATOM 0 H LEU A 1 3.299 -8.555 -0.107 1.00 0.00 H new ATOM 0 HA LEU A 1 2.907 -7.322 2.399 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.331 -8.595 1.049 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.327 -8.089 2.726 1.00 0.00 H new ATOM 0 HG LEU A 1 3.252 -10.001 1.562 1.00 0.00 H new ATOM 0 HD11 LEU A 1 4.583 -11.797 2.666 1.00 0.00 H new ATOM 0 HD12 LEU A 1 5.539 -10.971 1.412 1.00 0.00 H new ATOM 0 HD13 LEU A 1 5.810 -10.595 3.131 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.823 -10.552 3.942 1.00 0.00 H new ATOM 0 HD22 LEU A 1 4.038 -9.351 4.440 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.549 -8.823 3.622 1.00 0.00 H new ATOM 26 N GLY A 2 4.922 -5.769 0.299 1.00 0.00 N ATOM 27 CA GLY A 2 5.597 -4.505 0.053 1.00 0.00 C ATOM 28 C GLY A 2 4.591 -3.371 0.020 1.00 0.00 C ATOM 29 O GLY A 2 4.844 -2.282 0.538 1.00 0.00 O ATOM 0 H GLY A 2 4.960 -6.430 -0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.337 -4.322 0.832 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.136 -4.550 -0.893 1.00 0.00 H new ATOM 33 N LEU A 3 3.447 -3.635 -0.594 1.00 0.00 N ATOM 34 CA LEU A 3 2.404 -2.631 -0.694 1.00 0.00 C ATOM 35 C LEU A 3 1.865 -2.287 0.695 1.00 0.00 C ATOM 36 O LEU A 3 1.568 -1.131 0.990 1.00 0.00 O ATOM 37 CB LEU A 3 1.267 -3.125 -1.591 1.00 0.00 C ATOM 38 CG LEU A 3 1.781 -3.322 -3.026 1.00 0.00 C ATOM 39 CD1 LEU A 3 0.663 -3.934 -3.877 1.00 0.00 C ATOM 40 CD2 LEU A 3 2.220 -1.972 -3.634 1.00 0.00 C ATOM 0 H LEU A 3 3.220 -4.530 -1.027 1.00 0.00 H new ATOM 0 HA LEU A 3 2.833 -1.733 -1.139 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.870 -4.064 -1.206 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.448 -2.406 -1.584 1.00 0.00 H new ATOM 0 HG LEU A 3 2.643 -3.989 -3.009 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.019 -4.077 -4.897 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.371 -4.896 -3.456 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.197 -3.265 -3.884 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.581 -2.131 -4.650 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.371 -1.288 -3.653 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.018 -1.543 -3.028 1.00 0.00 H new ATOM 52 N LEU A 4 1.738 -3.300 1.544 1.00 0.00 N ATOM 53 CA LEU A 4 1.238 -3.089 2.898 1.00 0.00 C ATOM 54 C LEU A 4 2.191 -2.187 3.683 1.00 0.00 C ATOM 55 O LEU A 4 1.757 -1.315 4.436 1.00 0.00 O ATOM 56 CB LEU A 4 1.091 -4.438 3.616 1.00 0.00 C ATOM 57 CG LEU A 4 -0.179 -5.162 3.138 1.00 0.00 C ATOM 58 CD1 LEU A 4 -0.127 -6.618 3.609 1.00 0.00 C ATOM 59 CD2 LEU A 4 -1.446 -4.481 3.704 1.00 0.00 C ATOM 0 H LEU A 4 1.972 -4.268 1.322 1.00 0.00 H new ATOM 0 HA LEU A 4 0.264 -2.604 2.839 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.966 -5.058 3.422 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.044 -4.281 4.694 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.223 -5.118 2.050 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.023 -7.141 3.275 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.754 -7.105 3.190 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.074 -6.647 4.697 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.332 -5.010 3.352 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.417 -4.506 4.793 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.484 -3.445 3.366 1.00 0.00 H new ATOM 71 N SER A 5 3.489 -2.409 3.505 1.00 0.00 N ATOM 72 CA SER A 5 4.500 -1.619 4.202 1.00 0.00 C ATOM 73 C SER A 5 4.693 -0.265 3.525 1.00 0.00 C ATOM 74 O SER A 5 5.480 0.563 3.982 1.00 0.00 O ATOM 75 CB SER A 5 5.828 -2.374 4.225 1.00 0.00 C ATOM 76 OG SER A 5 6.317 -2.504 2.896 1.00 0.00 O ATOM 0 H SER A 5 3.866 -3.127 2.886 1.00 0.00 H new ATOM 0 HA SER A 5 4.158 -1.452 5.223 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.552 -1.841 4.841 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.692 -3.358 4.673 1.00 0.00 H new ATOM 0 HG SER A 5 5.594 -2.317 2.262 1.00 0.00 H new ATOM 82 N TYR A 6 3.972 -0.053 2.431 1.00 0.00 N ATOM 83 CA TYR A 6 4.067 1.198 1.687 1.00 0.00 C ATOM 84 C TYR A 6 3.705 2.373 2.590 1.00 0.00 C ATOM 85 O TYR A 6 4.395 3.392 2.609 1.00 0.00 O ATOM 86 CB TYR A 6 3.101 1.145 0.504 1.00 0.00 C ATOM 87 CG TYR A 6 3.415 2.234 -0.496 1.00 0.00 C ATOM 88 CD1 TYR A 6 3.091 3.567 -0.219 1.00 0.00 C ATOM 89 CD2 TYR A 6 4.022 1.900 -1.714 1.00 0.00 C ATOM 90 CE1 TYR A 6 3.377 4.565 -1.159 1.00 0.00 C ATOM 91 CE2 TYR A 6 4.305 2.894 -2.652 1.00 0.00 C ATOM 92 CZ TYR A 6 3.984 4.228 -2.376 1.00 0.00 C ATOM 93 OH TYR A 6 4.263 5.211 -3.304 1.00 0.00 O ATOM 0 H TYR A 6 3.316 -0.729 2.039 1.00 0.00 H new ATOM 0 HA TYR A 6 5.088 1.331 1.329 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.166 0.171 0.019 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.077 1.257 0.860 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.621 3.826 0.718 1.00 0.00 H new ATOM 0 HD2 TYR A 6 4.271 0.871 -1.927 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.130 5.594 -0.946 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.772 2.634 -3.591 1.00 0.00 H new ATOM 0 HH TYR A 6 4.684 4.807 -4.091 1.00 0.00 H new ATOM 103 N GLY A 7 2.614 2.217 3.339 1.00 0.00 N ATOM 104 CA GLY A 7 2.150 3.265 4.253 1.00 0.00 C ATOM 105 C GLY A 7 0.639 3.440 4.158 1.00 0.00 C ATOM 106 O GLY A 7 0.121 4.540 4.347 1.00 0.00 O ATOM 0 H GLY A 7 2.035 1.378 3.332 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.427 3.010 5.276 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.645 4.206 4.014 1.00 0.00 H new ATOM 110 N ALA A 8 -0.064 2.350 3.867 1.00 0.00 N ATOM 111 CA ALA A 8 -1.515 2.401 3.754 1.00 0.00 C ATOM 112 C ALA A 8 -2.151 2.549 5.131 1.00 0.00 C ATOM 113 O ALA A 8 -3.337 2.854 5.251 1.00 0.00 O ATOM 114 CB ALA A 8 -2.034 1.128 3.084 1.00 0.00 C ATOM 0 H ALA A 8 0.344 1.429 3.707 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.784 3.264 3.145 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.120 1.176 3.004 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.600 1.038 2.088 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.752 0.261 3.682 1.00 0.00 H new ATOM 120 N GLY A 9 -1.348 2.331 6.171 1.00 0.00 N ATOM 121 CA GLY A 9 -1.836 2.441 7.544 1.00 0.00 C ATOM 122 C GLY A 9 -1.029 1.549 8.481 1.00 0.00 C ATOM 123 O GLY A 9 -1.578 0.936 9.395 1.00 0.00 O ATOM 0 H GLY A 9 -0.363 2.079 6.090 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.770 3.477 7.876 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.888 2.160 7.584 1.00 0.00 H new ATOM 127 N VAL A 10 0.277 1.478 8.244 1.00 0.00 N ATOM 128 CA VAL A 10 1.151 0.654 9.072 1.00 0.00 C ATOM 129 C VAL A 10 1.146 1.147 10.515 1.00 0.00 C ATOM 130 O VAL A 10 1.033 0.356 11.449 1.00 0.00 O ATOM 131 CB VAL A 10 2.575 0.698 8.524 1.00 0.00 C ATOM 132 CG1 VAL A 10 3.508 -0.088 9.448 1.00 0.00 C ATOM 133 CG2 VAL A 10 2.604 0.082 7.124 1.00 0.00 C ATOM 0 H VAL A 10 0.751 1.977 7.491 1.00 0.00 H new ATOM 0 HA VAL A 10 0.781 -0.371 9.050 1.00 0.00 H new ATOM 0 HB VAL A 10 2.909 1.734 8.472 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.524 -0.054 9.054 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.491 0.354 10.444 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.175 -1.124 9.505 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.621 0.114 6.733 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.267 -0.953 7.175 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.944 0.646 6.465 1.00 0.00 H new ATOM 143 N ALA A 11 1.271 2.462 10.692 1.00 0.00 N ATOM 144 CA ALA A 11 1.275 3.057 12.029 1.00 0.00 C ATOM 145 C ALA A 11 -0.121 3.545 12.390 1.00 0.00 C ATOM 146 O ALA A 11 -0.376 3.952 13.524 1.00 0.00 O ATOM 147 CB ALA A 11 2.248 4.236 12.076 1.00 0.00 C ATOM 0 H ALA A 11 1.370 3.133 9.931 1.00 0.00 H new ATOM 0 HA ALA A 11 1.589 2.298 12.745 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.244 4.672 13.075 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.253 3.888 11.836 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.942 4.989 11.350 1.00 0.00 H new ATOM 153 N SER A 12 -1.020 3.508 11.413 1.00 0.00 N ATOM 154 CA SER A 12 -2.394 3.953 11.624 1.00 0.00 C ATOM 155 C SER A 12 -3.255 2.819 12.167 1.00 0.00 C ATOM 156 O SER A 12 -4.430 3.019 12.476 1.00 0.00 O ATOM 157 CB SER A 12 -2.984 4.451 10.304 1.00 0.00 C ATOM 158 OG SER A 12 -3.411 3.336 9.534 1.00 0.00 O ATOM 0 H SER A 12 -0.824 3.175 10.469 1.00 0.00 H new ATOM 0 HA SER A 12 -2.383 4.763 12.353 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.824 5.119 10.496 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.240 5.025 9.753 1.00 0.00 H new ATOM 0 HG SER A 12 -3.932 3.649 8.766 1.00 0.00 H new ATOM 164 N LEU A 13 -2.674 1.620 12.273 1.00 0.00 N ATOM 165 CA LEU A 13 -3.411 0.452 12.776 1.00 0.00 C ATOM 166 C LEU A 13 -2.969 0.102 14.208 1.00 0.00 C ATOM 167 O LEU A 13 -3.813 -0.031 15.095 1.00 0.00 O ATOM 168 CB LEU A 13 -3.205 -0.751 11.810 1.00 0.00 C ATOM 169 CG LEU A 13 -4.529 -1.160 11.136 1.00 0.00 C ATOM 170 CD1 LEU A 13 -4.232 -2.049 9.925 1.00 0.00 C ATOM 171 CD2 LEU A 13 -5.393 -1.940 12.132 1.00 0.00 C ATOM 0 H LEU A 13 -1.704 1.431 12.020 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.474 0.689 12.813 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.473 -0.487 11.047 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.798 -1.598 12.362 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.060 -0.265 10.814 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.168 -2.339 9.448 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.616 -1.500 9.213 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.700 -2.942 10.251 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.329 -2.228 11.654 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.859 -2.834 12.454 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.606 -1.313 12.998 1.00 0.00 H new ATOM 183 N PRO A 14 -1.688 -0.052 14.460 1.00 0.00 N ATOM 184 CA PRO A 14 -1.189 -0.393 15.829 1.00 0.00 C ATOM 185 C PRO A 14 -1.691 0.589 16.889 1.00 0.00 C ATOM 186 O PRO A 14 -2.221 0.182 17.922 1.00 0.00 O ATOM 187 CB PRO A 14 0.344 -0.324 15.695 1.00 0.00 C ATOM 188 CG PRO A 14 0.621 -0.509 14.236 1.00 0.00 C ATOM 189 CD PRO A 14 -0.583 0.076 13.494 1.00 0.00 C ATOM 0 HA PRO A 14 -1.545 -1.369 16.159 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.727 0.633 16.050 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.826 -1.101 16.289 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.541 -0.000 13.947 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.751 -1.564 13.995 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.414 1.116 13.215 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.790 -0.471 12.574 1.00 0.00 H new ATOM 197 N LEU A 15 -1.522 1.882 16.625 1.00 0.00 N ATOM 198 CA LEU A 15 -1.962 2.907 17.563 1.00 0.00 C ATOM 199 C LEU A 15 -3.478 2.872 17.714 1.00 0.00 C ATOM 200 O LEU A 15 -4.008 2.984 18.819 1.00 0.00 O ATOM 201 CB LEU A 15 -1.531 4.291 17.066 1.00 0.00 C ATOM 202 CG LEU A 15 -0.001 4.426 17.133 1.00 0.00 C ATOM 203 CD1 LEU A 15 0.418 5.703 16.396 1.00 0.00 C ATOM 204 CD2 LEU A 15 0.477 4.496 18.598 1.00 0.00 C ATOM 0 H LEU A 15 -1.087 2.242 15.775 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.503 2.710 18.532 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.872 4.440 16.042 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.999 5.066 17.674 1.00 0.00 H new ATOM 0 HG LEU A 15 0.454 3.554 16.664 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.502 5.808 16.438 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.099 5.644 15.355 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.049 6.566 16.870 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.563 4.591 18.622 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.026 5.359 19.087 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.181 3.587 19.121 1.00 0.00 H new ATOM 216 N LEU A 16 -4.168 2.718 16.591 1.00 0.00 N ATOM 217 CA LEU A 16 -5.625 2.669 16.597 1.00 0.00 C ATOM 218 C LEU A 16 -6.118 1.454 17.382 1.00 0.00 C ATOM 219 O LEU A 16 -7.101 1.538 18.119 1.00 0.00 O ATOM 220 CB LEU A 16 -6.157 2.615 15.154 1.00 0.00 C ATOM 221 CG LEU A 16 -6.183 4.026 14.530 1.00 0.00 C ATOM 222 CD1 LEU A 16 -7.311 4.879 15.145 1.00 0.00 C ATOM 223 CD2 LEU A 16 -4.831 4.716 14.756 1.00 0.00 C ATOM 0 H LEU A 16 -3.745 2.625 15.668 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.000 3.571 17.082 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.528 1.958 14.553 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.161 2.190 15.147 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.370 3.927 13.461 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.309 5.869 14.689 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -8.272 4.398 14.963 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.151 4.974 16.219 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.853 5.712 14.314 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.638 4.798 15.826 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.040 4.129 14.289 1.00 0.00 H new ATOM 235 N ASN A 17 -5.437 0.325 17.213 1.00 0.00 N ATOM 236 CA ASN A 17 -5.826 -0.898 17.906 1.00 0.00 C ATOM 237 C ASN A 17 -5.737 -0.718 19.419 1.00 0.00 C ATOM 238 O ASN A 17 -6.615 -1.166 20.156 1.00 0.00 O ATOM 239 CB ASN A 17 -4.920 -2.053 17.475 1.00 0.00 C ATOM 240 CG ASN A 17 -5.298 -3.321 18.233 1.00 0.00 C ATOM 241 OD1 ASN A 17 -4.991 -3.452 19.418 1.00 0.00 O ATOM 242 ND2 ASN A 17 -5.949 -4.269 17.616 1.00 0.00 N ATOM 0 H ASN A 17 -4.621 0.231 16.608 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.859 -1.125 17.642 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.014 -2.219 16.402 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.877 -1.800 17.669 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.205 -5.121 18.116 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.202 -4.158 16.634 1.00 0.00 H new ATOM 249 N VAL A 18 -4.679 -0.057 19.877 1.00 0.00 N ATOM 250 CA VAL A 18 -4.503 0.174 21.306 1.00 0.00 C ATOM 251 C VAL A 18 -5.629 1.057 21.834 1.00 0.00 C ATOM 252 O VAL A 18 -6.224 0.770 22.873 1.00 0.00 O ATOM 253 CB VAL A 18 -3.149 0.844 21.570 1.00 0.00 C ATOM 254 CG1 VAL A 18 -3.050 1.250 23.042 1.00 0.00 C ATOM 255 CG2 VAL A 18 -2.024 -0.140 21.240 1.00 0.00 C ATOM 0 H VAL A 18 -3.939 0.324 19.288 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.530 -0.785 21.823 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.058 1.732 20.944 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.086 1.725 23.224 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.851 1.950 23.281 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.142 0.364 23.671 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.060 0.333 21.427 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.120 -1.026 21.867 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.089 -0.429 20.191 1.00 0.00 H new ATOM 265 N ILE A 19 -5.920 2.126 21.103 1.00 0.00 N ATOM 266 CA ILE A 19 -6.981 3.043 21.496 1.00 0.00 C ATOM 267 C ILE A 19 -8.325 2.327 21.459 1.00 0.00 C ATOM 268 O ILE A 19 -9.148 2.474 22.364 1.00 0.00 O ATOM 269 CB ILE A 19 -7.008 4.247 20.550 1.00 0.00 C ATOM 270 CG1 ILE A 19 -5.734 5.070 20.750 1.00 0.00 C ATOM 271 CG2 ILE A 19 -8.228 5.120 20.860 1.00 0.00 C ATOM 272 CD1 ILE A 19 -5.614 6.109 19.632 1.00 0.00 C ATOM 0 H ILE A 19 -5.439 2.378 20.240 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.790 3.392 22.511 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.067 3.898 19.519 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.758 5.566 21.720 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.862 4.416 20.748 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -8.244 5.976 20.185 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.138 4.535 20.726 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -8.172 5.472 21.890 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.706 6.695 19.776 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.570 5.603 18.668 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.480 6.771 19.656 1.00 0.00 H new ATOM 284 N ALA A 20 -8.536 1.550 20.403 1.00 0.00 N ATOM 285 CA ALA A 20 -9.783 0.808 20.248 1.00 0.00 C ATOM 286 C ALA A 20 -9.880 -0.300 21.292 1.00 0.00 C ATOM 287 O ALA A 20 -10.747 -0.262 22.166 1.00 0.00 O ATOM 288 CB ALA A 20 -9.858 0.200 18.846 1.00 0.00 C ATOM 0 H ALA A 20 -7.865 1.417 19.646 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.615 1.498 20.389 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.792 -0.352 18.738 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.819 0.996 18.102 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.017 -0.477 18.698 1.00 0.00 H new HETATM 294 N NH2 A 21 -9.036 -1.295 21.252 1.00 0.00 N TER 297 NH2 A 21