USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 201 hydrogens (0 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 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -110:sc= 1.13 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 110:sc= 1.11 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 53:sc= 0.694 USER MOD Single : A 30 GLN : amide:sc= -0.193 X(o=-0.19,f=-0.081) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -1.671 -21.273 -3.722 1.00 0.00 N ATOM 2 CA ALA A 2 -0.570 -22.178 -4.157 1.00 0.00 C ATOM 3 C ALA A 2 0.647 -21.967 -3.254 1.00 0.00 C ATOM 4 O ALA A 2 1.255 -20.915 -3.251 1.00 0.00 O ATOM 5 CB ALA A 2 -0.192 -21.860 -5.604 1.00 0.00 C ATOM 0 HA ALA A 2 -0.900 -23.214 -4.087 1.00 0.00 H new ATOM 0 HB1 ALA A 2 0.613 -22.521 -5.923 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.059 -22.007 -6.247 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.140 -20.824 -5.674 1.00 0.00 H new ATOM 11 N VAL A 3 1.002 -22.961 -2.478 1.00 0.00 N ATOM 12 CA VAL A 3 2.174 -22.827 -1.563 1.00 0.00 C ATOM 13 C VAL A 3 2.004 -21.559 -0.716 1.00 0.00 C ATOM 14 O VAL A 3 1.386 -21.579 0.330 1.00 0.00 O ATOM 15 CB VAL A 3 3.466 -22.779 -2.394 1.00 0.00 C ATOM 16 CG1 VAL A 3 4.680 -22.613 -1.472 1.00 0.00 C ATOM 17 CG2 VAL A 3 3.602 -24.090 -3.173 1.00 0.00 C ATOM 0 H VAL A 3 0.527 -23.863 -2.440 1.00 0.00 H new ATOM 0 HA VAL A 3 2.236 -23.684 -0.892 1.00 0.00 H new ATOM 0 HB VAL A 3 3.423 -21.934 -3.081 1.00 0.00 H new ATOM 0 HG11 VAL A 3 5.590 -22.580 -2.071 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.584 -21.686 -0.907 1.00 0.00 H new ATOM 0 HG13 VAL A 3 4.730 -23.455 -0.782 1.00 0.00 H new ATOM 0 HG21 VAL A 3 4.516 -24.067 -3.767 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.644 -24.926 -2.474 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.743 -24.212 -3.833 1.00 0.00 H new ATOM 27 N GLY A 4 2.521 -20.458 -1.169 1.00 0.00 N ATOM 28 CA GLY A 4 2.366 -19.185 -0.407 1.00 0.00 C ATOM 29 C GLY A 4 3.209 -18.048 -0.994 1.00 0.00 C ATOM 30 O GLY A 4 3.494 -17.086 -0.310 1.00 0.00 O ATOM 0 H GLY A 4 3.048 -20.380 -2.039 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.316 -18.892 -0.404 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.654 -19.349 0.631 1.00 0.00 H new ATOM 34 N ILE A 5 3.626 -18.123 -2.227 1.00 0.00 N ATOM 35 CA ILE A 5 4.453 -17.026 -2.807 1.00 0.00 C ATOM 36 C ILE A 5 3.606 -15.757 -2.938 1.00 0.00 C ATOM 37 O ILE A 5 4.081 -14.656 -2.740 1.00 0.00 O ATOM 38 CB ILE A 5 4.985 -17.489 -4.171 1.00 0.00 C ATOM 39 CG1 ILE A 5 5.876 -18.728 -3.976 1.00 0.00 C ATOM 40 CG2 ILE A 5 5.802 -16.359 -4.816 1.00 0.00 C ATOM 41 CD1 ILE A 5 6.210 -19.351 -5.335 1.00 0.00 C ATOM 0 H ILE A 5 3.430 -18.898 -2.860 1.00 0.00 H new ATOM 0 HA ILE A 5 5.298 -16.795 -2.158 1.00 0.00 H new ATOM 0 HB ILE A 5 4.149 -17.743 -4.822 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.794 -18.448 -3.459 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.366 -19.458 -3.347 1.00 0.00 H new ATOM 0 HG21 ILE A 5 6.179 -16.689 -5.784 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.167 -15.484 -4.953 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.640 -16.101 -4.169 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.841 -20.228 -5.188 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.288 -19.647 -5.836 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.739 -18.622 -5.949 1.00 0.00 H new ATOM 53 N GLY A 6 2.342 -15.910 -3.239 1.00 0.00 N ATOM 54 CA GLY A 6 1.453 -14.710 -3.343 1.00 0.00 C ATOM 55 C GLY A 6 1.549 -13.925 -2.026 1.00 0.00 C ATOM 56 O GLY A 6 1.483 -12.711 -1.998 1.00 0.00 O ATOM 0 H GLY A 6 1.888 -16.806 -3.416 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.757 -14.084 -4.182 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.423 -15.015 -3.529 1.00 0.00 H new ATOM 60 N ALA A 7 1.699 -14.631 -0.935 1.00 0.00 N ATOM 61 CA ALA A 7 1.798 -13.993 0.413 1.00 0.00 C ATOM 62 C ALA A 7 3.047 -13.105 0.503 1.00 0.00 C ATOM 63 O ALA A 7 3.082 -12.130 1.226 1.00 0.00 O ATOM 64 CB ALA A 7 1.956 -15.122 1.445 1.00 0.00 C ATOM 0 H ALA A 7 1.759 -15.649 -0.922 1.00 0.00 H new ATOM 0 HA ALA A 7 0.911 -13.385 0.593 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.032 -14.693 2.444 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.090 -15.782 1.398 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.859 -15.692 1.225 1.00 0.00 H new ATOM 70 N LEU A 8 4.080 -13.457 -0.218 1.00 0.00 N ATOM 71 CA LEU A 8 5.349 -12.672 -0.185 1.00 0.00 C ATOM 72 C LEU A 8 5.194 -11.387 -1.004 1.00 0.00 C ATOM 73 O LEU A 8 5.505 -10.311 -0.527 1.00 0.00 O ATOM 74 CB LEU A 8 6.482 -13.540 -0.763 1.00 0.00 C ATOM 75 CG LEU A 8 7.789 -12.734 -0.939 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.165 -12.007 0.367 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.916 -13.700 -1.334 1.00 0.00 C ATOM 0 H LEU A 8 4.097 -14.267 -0.837 1.00 0.00 H new ATOM 0 HA LEU A 8 5.587 -12.396 0.842 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.664 -14.388 -0.102 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.173 -13.947 -1.726 1.00 0.00 H new ATOM 0 HG LEU A 8 7.643 -11.984 -1.717 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.088 -11.447 0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.365 -11.321 0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.308 -12.738 1.162 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.844 -13.143 -1.461 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.046 -14.447 -0.551 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.659 -14.196 -2.270 1.00 0.00 H new ATOM 89 N PHE A 9 4.669 -11.469 -2.205 1.00 0.00 N ATOM 90 CA PHE A 9 4.470 -10.191 -2.957 1.00 0.00 C ATOM 91 C PHE A 9 3.419 -9.381 -2.189 1.00 0.00 C ATOM 92 O PHE A 9 3.607 -8.203 -1.974 1.00 0.00 O ATOM 93 CB PHE A 9 3.986 -10.410 -4.400 1.00 0.00 C ATOM 94 CG PHE A 9 5.123 -10.963 -5.241 1.00 0.00 C ATOM 95 CD1 PHE A 9 6.000 -10.088 -5.896 1.00 0.00 C ATOM 96 CD2 PHE A 9 5.303 -12.349 -5.360 1.00 0.00 C ATOM 97 CE1 PHE A 9 7.052 -10.595 -6.668 1.00 0.00 C ATOM 98 CE2 PHE A 9 6.354 -12.855 -6.135 1.00 0.00 C ATOM 99 CZ PHE A 9 7.228 -11.978 -6.788 1.00 0.00 C ATOM 0 H PHE A 9 4.381 -12.325 -2.679 1.00 0.00 H new ATOM 0 HA PHE A 9 5.427 -9.674 -3.029 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.143 -11.101 -4.411 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.632 -9.469 -4.822 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.864 -9.020 -5.805 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.631 -13.026 -4.854 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.728 -9.919 -7.171 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.490 -13.922 -6.229 1.00 0.00 H new ATOM 0 HZ PHE A 9 8.039 -12.369 -7.385 1.00 0.00 H new ATOM 109 N LEU A 10 2.319 -9.956 -1.768 1.00 0.00 N ATOM 110 CA LEU A 10 1.303 -9.139 -1.035 1.00 0.00 C ATOM 111 C LEU A 10 1.960 -8.454 0.170 1.00 0.00 C ATOM 112 O LEU A 10 1.729 -7.292 0.439 1.00 0.00 O ATOM 113 CB LEU A 10 0.160 -10.065 -0.573 1.00 0.00 C ATOM 114 CG LEU A 10 -0.837 -9.324 0.343 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.340 -8.031 -0.329 1.00 0.00 C ATOM 116 CD2 LEU A 10 -2.027 -10.252 0.629 1.00 0.00 C ATOM 0 H LEU A 10 2.083 -10.940 -1.897 1.00 0.00 H new ATOM 0 HA LEU A 10 0.899 -8.367 -1.691 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.367 -10.456 -1.444 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.577 -10.921 -0.041 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.335 -9.053 1.272 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.041 -7.525 0.335 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.494 -7.374 -0.532 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.840 -8.278 -1.265 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.740 -9.741 1.276 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.514 -10.518 -0.309 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.672 -11.156 1.123 1.00 0.00 H new ATOM 128 N GLY A 11 2.763 -9.171 0.900 1.00 0.00 N ATOM 129 CA GLY A 11 3.426 -8.577 2.095 1.00 0.00 C ATOM 130 C GLY A 11 4.167 -7.287 1.724 1.00 0.00 C ATOM 131 O GLY A 11 4.076 -6.303 2.429 1.00 0.00 O ATOM 0 H GLY A 11 2.991 -10.149 0.721 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.681 -8.366 2.862 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.127 -9.294 2.521 1.00 0.00 H new ATOM 135 N PHE A 12 4.914 -7.265 0.643 1.00 0.00 N ATOM 136 CA PHE A 12 5.672 -6.025 0.259 1.00 0.00 C ATOM 137 C PHE A 12 4.843 -5.098 -0.644 1.00 0.00 C ATOM 138 O PHE A 12 4.938 -3.891 -0.542 1.00 0.00 O ATOM 139 CB PHE A 12 6.958 -6.402 -0.490 1.00 0.00 C ATOM 140 CG PHE A 12 7.839 -5.177 -0.654 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.735 -4.819 0.363 1.00 0.00 C ATOM 142 CD2 PHE A 12 7.758 -4.398 -1.818 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.547 -3.688 0.216 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.571 -3.267 -1.962 1.00 0.00 C ATOM 145 CZ PHE A 12 9.465 -2.913 -0.946 1.00 0.00 C ATOM 0 H PHE A 12 5.032 -8.054 0.008 1.00 0.00 H new ATOM 0 HA PHE A 12 5.904 -5.498 1.184 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.495 -7.176 0.059 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.712 -6.817 -1.467 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.799 -5.416 1.261 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.068 -4.671 -2.603 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.237 -3.414 1.000 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.508 -2.668 -2.858 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.092 -2.041 -1.059 1.00 0.00 H new ATOM 155 N LEU A 13 4.034 -5.633 -1.521 1.00 0.00 N ATOM 156 CA LEU A 13 3.216 -4.749 -2.409 1.00 0.00 C ATOM 157 C LEU A 13 2.205 -3.978 -1.545 1.00 0.00 C ATOM 158 O LEU A 13 1.647 -2.984 -1.966 1.00 0.00 O ATOM 159 CB LEU A 13 2.475 -5.610 -3.471 1.00 0.00 C ATOM 160 CG LEU A 13 3.341 -5.845 -4.748 1.00 0.00 C ATOM 161 CD1 LEU A 13 3.335 -4.599 -5.660 1.00 0.00 C ATOM 162 CD2 LEU A 13 4.798 -6.208 -4.380 1.00 0.00 C ATOM 0 H LEU A 13 3.904 -6.635 -1.662 1.00 0.00 H new ATOM 0 HA LEU A 13 3.862 -4.042 -2.929 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.207 -6.572 -3.034 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.544 -5.117 -3.751 1.00 0.00 H new ATOM 0 HG LEU A 13 2.897 -6.682 -5.287 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.946 -4.791 -6.542 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.313 -4.378 -5.968 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.742 -3.747 -5.115 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.375 -6.365 -5.291 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.242 -5.395 -3.806 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.806 -7.120 -3.783 1.00 0.00 H new ATOM 174 N GLY A 14 1.968 -4.430 -0.341 1.00 0.00 N ATOM 175 CA GLY A 14 1.000 -3.727 0.550 1.00 0.00 C ATOM 176 C GLY A 14 1.635 -2.442 1.078 1.00 0.00 C ATOM 177 O GLY A 14 0.994 -1.415 1.185 1.00 0.00 O ATOM 0 H GLY A 14 2.405 -5.258 0.064 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.087 -3.495 0.002 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.718 -4.374 1.381 1.00 0.00 H new ATOM 181 N ALA A 15 2.892 -2.496 1.422 1.00 0.00 N ATOM 182 CA ALA A 15 3.613 -1.310 1.961 1.00 0.00 C ATOM 183 C ALA A 15 3.503 -0.148 0.972 1.00 0.00 C ATOM 184 O ALA A 15 3.515 1.006 1.345 1.00 0.00 O ATOM 185 CB ALA A 15 5.081 -1.714 2.110 1.00 0.00 C ATOM 0 H ALA A 15 3.464 -3.337 1.349 1.00 0.00 H new ATOM 0 HA ALA A 15 3.191 -0.995 2.915 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.652 -0.873 2.504 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.158 -2.558 2.796 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.480 -2.000 1.137 1.00 0.00 H new ATOM 191 N ALA A 16 3.428 -0.454 -0.293 1.00 0.00 N ATOM 192 CA ALA A 16 3.358 0.595 -1.346 1.00 0.00 C ATOM 193 C ALA A 16 2.101 1.451 -1.190 1.00 0.00 C ATOM 194 O ALA A 16 2.168 2.665 -1.204 1.00 0.00 O ATOM 195 CB ALA A 16 3.373 -0.113 -2.701 1.00 0.00 C ATOM 0 H ALA A 16 3.412 -1.410 -0.648 1.00 0.00 H new ATOM 0 HA ALA A 16 4.209 1.271 -1.261 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.323 0.628 -3.499 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.292 -0.691 -2.799 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.515 -0.781 -2.772 1.00 0.00 H new ATOM 201 N GLY A 17 0.952 0.846 -1.062 1.00 0.00 N ATOM 202 CA GLY A 17 -0.298 1.646 -0.928 1.00 0.00 C ATOM 203 C GLY A 17 -0.333 2.417 0.392 1.00 0.00 C ATOM 204 O GLY A 17 -0.807 3.532 0.481 1.00 0.00 O ATOM 0 H GLY A 17 0.825 -0.166 -1.044 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.374 2.345 -1.761 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.162 0.984 -0.987 1.00 0.00 H new ATOM 208 N SER A 18 0.126 1.771 1.429 1.00 0.00 N ATOM 209 CA SER A 18 0.103 2.357 2.801 1.00 0.00 C ATOM 210 C SER A 18 1.103 3.504 2.964 1.00 0.00 C ATOM 211 O SER A 18 0.951 4.376 3.797 1.00 0.00 O ATOM 212 CB SER A 18 0.517 1.247 3.765 1.00 0.00 C ATOM 213 OG SER A 18 0.471 1.741 5.097 1.00 0.00 O ATOM 0 H SER A 18 0.527 0.835 1.381 1.00 0.00 H new ATOM 0 HA SER A 18 -0.895 2.750 2.994 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.149 0.391 3.659 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.523 0.900 3.528 1.00 0.00 H new ATOM 0 HG SER A 18 0.735 1.031 5.719 1.00 0.00 H new ATOM 219 N THR A 19 2.125 3.496 2.151 1.00 0.00 N ATOM 220 CA THR A 19 3.178 4.558 2.196 1.00 0.00 C ATOM 221 C THR A 19 2.761 5.708 1.273 1.00 0.00 C ATOM 222 O THR A 19 2.966 6.868 1.572 1.00 0.00 O ATOM 223 CB THR A 19 4.498 3.934 1.717 1.00 0.00 C ATOM 224 OG1 THR A 19 4.259 3.174 0.541 1.00 0.00 O ATOM 225 CG2 THR A 19 5.074 3.018 2.807 1.00 0.00 C ATOM 0 H THR A 19 2.279 2.781 1.440 1.00 0.00 H new ATOM 0 HA THR A 19 3.303 4.949 3.206 1.00 0.00 H new ATOM 0 HB THR A 19 5.213 4.729 1.505 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.362 2.220 0.741 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.009 2.581 2.458 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.260 3.599 3.710 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.362 2.223 3.028 1.00 0.00 H new ATOM 233 N MET A 20 2.190 5.384 0.143 1.00 0.00 N ATOM 234 CA MET A 20 1.759 6.425 -0.837 1.00 0.00 C ATOM 235 C MET A 20 0.443 7.059 -0.388 1.00 0.00 C ATOM 236 O MET A 20 0.195 8.229 -0.608 1.00 0.00 O ATOM 237 CB MET A 20 1.584 5.750 -2.199 1.00 0.00 C ATOM 238 CG MET A 20 1.267 6.808 -3.259 1.00 0.00 C ATOM 239 SD MET A 20 1.255 6.036 -4.899 1.00 0.00 S ATOM 240 CE MET A 20 -0.468 5.479 -4.894 1.00 0.00 C ATOM 0 H MET A 20 2.001 4.425 -0.147 1.00 0.00 H new ATOM 0 HA MET A 20 2.508 7.214 -0.902 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.492 5.211 -2.469 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.780 5.016 -2.152 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.299 7.265 -3.054 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.010 7.605 -3.226 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.688 4.968 -5.832 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.626 4.793 -4.062 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.128 6.340 -4.786 1.00 0.00 H new ATOM 250 N GLY A 21 -0.407 6.290 0.235 1.00 0.00 N ATOM 251 CA GLY A 21 -1.717 6.832 0.698 1.00 0.00 C ATOM 252 C GLY A 21 -1.501 7.758 1.896 1.00 0.00 C ATOM 253 O GLY A 21 -2.294 8.639 2.161 1.00 0.00 O ATOM 0 H GLY A 21 -0.250 5.304 0.445 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.202 7.377 -0.112 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.382 6.014 0.974 1.00 0.00 H new ATOM 257 N ALA A 22 -0.436 7.565 2.624 1.00 0.00 N ATOM 258 CA ALA A 22 -0.171 8.433 3.808 1.00 0.00 C ATOM 259 C ALA A 22 0.232 9.832 3.339 1.00 0.00 C ATOM 260 O ALA A 22 -0.334 10.824 3.756 1.00 0.00 O ATOM 261 CB ALA A 22 0.964 7.828 4.637 1.00 0.00 C ATOM 0 H ALA A 22 0.264 6.843 2.451 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.073 8.501 4.417 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.159 8.461 5.503 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.678 6.831 4.973 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.864 7.760 4.026 1.00 0.00 H new ATOM 267 N ALA A 23 1.209 9.924 2.479 1.00 0.00 N ATOM 268 CA ALA A 23 1.652 11.261 1.986 1.00 0.00 C ATOM 269 C ALA A 23 0.593 11.846 1.052 1.00 0.00 C ATOM 270 O ALA A 23 0.437 13.046 0.947 1.00 0.00 O ATOM 271 CB ALA A 23 2.972 11.113 1.227 1.00 0.00 C ATOM 0 H ALA A 23 1.721 9.130 2.095 1.00 0.00 H new ATOM 0 HA ALA A 23 1.791 11.929 2.836 1.00 0.00 H new ATOM 0 HB1 ALA A 23 3.296 12.089 0.867 1.00 0.00 H new ATOM 0 HB2 ALA A 23 3.731 10.702 1.893 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.831 10.442 0.380 1.00 0.00 H new ATOM 277 N SER A 24 -0.137 11.006 0.370 1.00 0.00 N ATOM 278 CA SER A 24 -1.191 11.504 -0.566 1.00 0.00 C ATOM 279 C SER A 24 -2.447 11.873 0.225 1.00 0.00 C ATOM 280 O SER A 24 -3.542 11.460 -0.102 1.00 0.00 O ATOM 281 CB SER A 24 -1.534 10.406 -1.574 1.00 0.00 C ATOM 282 OG SER A 24 -0.342 9.969 -2.216 1.00 0.00 O ATOM 0 H SER A 24 -0.050 9.991 0.420 1.00 0.00 H new ATOM 0 HA SER A 24 -0.821 12.384 -1.092 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.016 9.569 -1.068 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.242 10.782 -2.313 1.00 0.00 H new ATOM 0 HG SER A 24 -0.119 9.065 -1.912 1.00 0.00 H new ATOM 288 N MET A 25 -2.299 12.651 1.264 1.00 0.00 N ATOM 289 CA MET A 25 -3.483 13.055 2.082 1.00 0.00 C ATOM 290 C MET A 25 -4.280 11.813 2.501 1.00 0.00 C ATOM 291 O MET A 25 -3.726 10.752 2.712 1.00 0.00 O ATOM 292 CB MET A 25 -4.377 13.986 1.255 1.00 0.00 C ATOM 293 CG MET A 25 -3.539 15.136 0.695 1.00 0.00 C ATOM 294 SD MET A 25 -4.609 16.274 -0.219 1.00 0.00 S ATOM 295 CE MET A 25 -3.313 17.055 -1.212 1.00 0.00 C ATOM 0 H MET A 25 -1.406 13.026 1.584 1.00 0.00 H new ATOM 0 HA MET A 25 -3.141 13.575 2.977 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.842 13.431 0.440 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.183 14.378 1.875 1.00 0.00 H new ATOM 0 HG2 MET A 25 -3.038 15.664 1.507 1.00 0.00 H new ATOM 0 HG3 MET A 25 -2.760 14.747 0.039 1.00 0.00 H new ATOM 0 HE1 MET A 25 -3.757 17.807 -1.864 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.586 17.530 -0.553 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.814 16.299 -1.818 1.00 0.00 H new ATOM 305 N THR A 26 -5.573 11.939 2.625 1.00 0.00 N ATOM 306 CA THR A 26 -6.402 10.769 3.031 1.00 0.00 C ATOM 307 C THR A 26 -6.207 9.629 2.029 1.00 0.00 C ATOM 308 O THR A 26 -5.790 9.840 0.908 1.00 0.00 O ATOM 309 CB THR A 26 -7.877 11.175 3.060 1.00 0.00 C ATOM 310 OG1 THR A 26 -8.251 11.689 1.789 1.00 0.00 O ATOM 311 CG2 THR A 26 -8.093 12.246 4.130 1.00 0.00 C ATOM 0 H THR A 26 -6.091 12.802 2.463 1.00 0.00 H new ATOM 0 HA THR A 26 -6.096 10.436 4.023 1.00 0.00 H new ATOM 0 HB THR A 26 -8.489 10.304 3.294 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.196 11.948 1.806 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.144 12.534 4.149 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.807 11.850 5.104 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.482 13.119 3.900 1.00 0.00 H new ATOM 319 N LEU A 27 -6.506 8.421 2.425 1.00 0.00 N ATOM 320 CA LEU A 27 -6.339 7.266 1.498 1.00 0.00 C ATOM 321 C LEU A 27 -7.388 7.365 0.384 1.00 0.00 C ATOM 322 O LEU A 27 -8.570 7.485 0.641 1.00 0.00 O ATOM 323 CB LEU A 27 -6.526 5.950 2.282 1.00 0.00 C ATOM 324 CG LEU A 27 -5.262 5.619 3.096 1.00 0.00 C ATOM 325 CD1 LEU A 27 -4.883 6.799 4.008 1.00 0.00 C ATOM 326 CD2 LEU A 27 -5.532 4.371 3.948 1.00 0.00 C ATOM 0 H LEU A 27 -6.859 8.184 3.352 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.341 7.280 1.059 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.383 6.037 2.950 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -6.743 5.136 1.590 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.433 5.433 2.413 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -3.987 6.547 4.576 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.690 7.682 3.399 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -5.703 7.005 4.696 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -4.642 4.128 4.529 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.365 4.565 4.624 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.781 3.533 3.297 1.00 0.00 H new ATOM 338 N THR A 28 -6.965 7.317 -0.850 1.00 0.00 N ATOM 339 CA THR A 28 -7.937 7.409 -1.977 1.00 0.00 C ATOM 340 C THR A 28 -8.798 6.145 -2.010 1.00 0.00 C ATOM 341 O THR A 28 -8.572 5.248 -2.798 1.00 0.00 O ATOM 342 CB THR A 28 -7.174 7.541 -3.298 1.00 0.00 C ATOM 343 OG1 THR A 28 -6.270 6.455 -3.431 1.00 0.00 O ATOM 344 CG2 THR A 28 -6.398 8.859 -3.312 1.00 0.00 C ATOM 0 H THR A 28 -5.988 7.218 -1.127 1.00 0.00 H new ATOM 0 HA THR A 28 -8.576 8.281 -1.837 1.00 0.00 H new ATOM 0 HB THR A 28 -7.880 7.530 -4.128 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.754 5.611 -3.319 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.855 8.952 -4.253 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.094 9.692 -3.211 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.691 8.874 -2.482 1.00 0.00 H new ATOM 352 N VAL A 29 -9.785 6.066 -1.161 1.00 0.00 N ATOM 353 CA VAL A 29 -10.660 4.860 -1.146 1.00 0.00 C ATOM 354 C VAL A 29 -11.431 4.767 -2.464 1.00 0.00 C ATOM 355 O VAL A 29 -12.137 3.813 -2.717 1.00 0.00 O ATOM 356 CB VAL A 29 -11.649 4.957 0.022 1.00 0.00 C ATOM 357 CG1 VAL A 29 -10.884 4.899 1.345 1.00 0.00 C ATOM 358 CG2 VAL A 29 -12.423 6.277 -0.058 1.00 0.00 C ATOM 0 H VAL A 29 -10.024 6.784 -0.477 1.00 0.00 H new ATOM 0 HA VAL A 29 -10.044 3.969 -1.025 1.00 0.00 H new ATOM 0 HB VAL A 29 -12.350 4.124 -0.034 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -11.587 4.968 2.175 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -10.338 3.958 1.409 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -10.181 5.730 1.395 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -13.124 6.339 0.775 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -11.724 7.112 -0.007 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -12.972 6.320 -0.998 1.00 0.00 H new ATOM 368 N GLN A 30 -11.300 5.755 -3.309 1.00 0.00 N ATOM 369 CA GLN A 30 -12.025 5.721 -4.610 1.00 0.00 C ATOM 370 C GLN A 30 -11.484 4.572 -5.464 1.00 0.00 C ATOM 371 O GLN A 30 -10.321 4.226 -5.391 1.00 0.00 O ATOM 372 CB GLN A 30 -11.817 7.047 -5.348 1.00 0.00 C ATOM 373 CG GLN A 30 -12.308 8.209 -4.479 1.00 0.00 C ATOM 374 CD GLN A 30 -13.829 8.130 -4.322 1.00 0.00 C ATOM 375 OE1 GLN A 30 -14.560 8.342 -5.270 1.00 0.00 O ATOM 376 NE2 GLN A 30 -14.339 7.831 -3.160 1.00 0.00 N ATOM 0 H GLN A 30 -10.723 6.582 -3.154 1.00 0.00 H new ATOM 0 HA GLN A 30 -13.089 5.571 -4.428 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -10.761 7.180 -5.585 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -12.358 7.035 -6.294 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.829 8.171 -3.500 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.029 9.159 -4.934 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -13.726 7.653 -2.364 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.351 7.775 -3.046 1.00 0.00 H new ATOM 385 N ALA A 31 -12.318 3.978 -6.274 1.00 0.00 N ATOM 386 CA ALA A 31 -11.852 2.853 -7.133 1.00 0.00 C ATOM 387 C ALA A 31 -12.946 2.497 -8.143 1.00 0.00 C ATOM 388 O ALA A 31 -12.696 1.842 -9.135 1.00 0.00 O ATOM 389 CB ALA A 31 -11.553 1.633 -6.258 1.00 0.00 C ATOM 0 H ALA A 31 -13.303 4.224 -6.378 1.00 0.00 H new ATOM 0 HA ALA A 31 -10.948 3.151 -7.664 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -11.212 0.810 -6.886 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -10.776 1.885 -5.536 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -12.458 1.335 -5.728 1.00 0.00 H new TER 395 ALA A 31