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 74:sc= 1.13 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -10:sc= 0.813 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -1:sc= 0.897 USER MOD Single : A 28 THR OG1 : rot 62:sc= 1.1 USER MOD Single : A 30 GLN : amide:sc= -0.108 X(o=-0.11,f=-0.097) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -2.608 -18.349 2.038 1.00 0.00 N ATOM 2 CA ALA A 2 -3.322 -18.138 0.748 1.00 0.00 C ATOM 3 C ALA A 2 -2.401 -18.524 -0.411 1.00 0.00 C ATOM 4 O ALA A 2 -1.335 -17.967 -0.576 1.00 0.00 O ATOM 5 CB ALA A 2 -3.718 -16.666 0.619 1.00 0.00 C ATOM 0 HA ALA A 2 -4.219 -18.757 0.722 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.241 -16.511 -0.325 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -4.373 -16.392 1.446 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -2.823 -16.045 0.644 1.00 0.00 H new ATOM 11 N VAL A 3 -2.805 -19.479 -1.208 1.00 0.00 N ATOM 12 CA VAL A 3 -1.960 -19.917 -2.355 1.00 0.00 C ATOM 13 C VAL A 3 -0.573 -20.323 -1.833 1.00 0.00 C ATOM 14 O VAL A 3 -0.332 -21.473 -1.523 1.00 0.00 O ATOM 15 CB VAL A 3 -1.869 -18.780 -3.386 1.00 0.00 C ATOM 16 CG1 VAL A 3 -1.190 -19.284 -4.663 1.00 0.00 C ATOM 17 CG2 VAL A 3 -3.284 -18.299 -3.726 1.00 0.00 C ATOM 0 H VAL A 3 -3.690 -19.977 -1.111 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.404 -20.782 -2.848 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.284 -17.961 -2.968 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.130 -18.472 -5.388 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.185 -19.635 -4.427 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.771 -20.104 -5.085 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.228 -17.492 -4.457 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.859 -19.126 -4.142 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.772 -17.936 -2.821 1.00 0.00 H new ATOM 27 N GLY A 4 0.328 -19.394 -1.710 1.00 0.00 N ATOM 28 CA GLY A 4 1.688 -19.716 -1.185 1.00 0.00 C ATOM 29 C GLY A 4 2.644 -18.531 -1.339 1.00 0.00 C ATOM 30 O GLY A 4 2.752 -17.686 -0.474 1.00 0.00 O ATOM 0 H GLY A 4 0.183 -18.414 -1.952 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.617 -19.993 -0.133 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.089 -20.580 -1.716 1.00 0.00 H new ATOM 34 N ILE A 5 3.345 -18.475 -2.439 1.00 0.00 N ATOM 35 CA ILE A 5 4.311 -17.362 -2.669 1.00 0.00 C ATOM 36 C ILE A 5 3.540 -16.049 -2.823 1.00 0.00 C ATOM 37 O ILE A 5 4.045 -14.981 -2.538 1.00 0.00 O ATOM 38 CB ILE A 5 5.149 -17.690 -3.918 1.00 0.00 C ATOM 39 CG1 ILE A 5 5.584 -19.171 -3.890 1.00 0.00 C ATOM 40 CG2 ILE A 5 6.388 -16.789 -3.971 1.00 0.00 C ATOM 41 CD1 ILE A 5 6.254 -19.525 -2.553 1.00 0.00 C ATOM 0 H ILE A 5 3.289 -19.158 -3.194 1.00 0.00 H new ATOM 0 HA ILE A 5 4.989 -17.249 -1.823 1.00 0.00 H new ATOM 0 HB ILE A 5 4.540 -17.513 -4.805 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.716 -19.811 -4.046 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.275 -19.366 -4.710 1.00 0.00 H new ATOM 0 HG21 ILE A 5 6.974 -17.029 -4.858 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.077 -15.745 -4.013 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.995 -16.952 -3.080 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.550 -20.574 -2.561 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.136 -18.900 -2.411 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.552 -19.352 -1.737 1.00 0.00 H new ATOM 53 N GLY A 6 2.308 -16.131 -3.261 1.00 0.00 N ATOM 54 CA GLY A 6 1.481 -14.888 -3.417 1.00 0.00 C ATOM 55 C GLY A 6 1.570 -14.086 -2.109 1.00 0.00 C ATOM 56 O GLY A 6 1.473 -12.875 -2.087 1.00 0.00 O ATOM 0 H GLY A 6 1.838 -16.999 -3.517 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.844 -14.292 -4.254 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.445 -15.146 -3.635 1.00 0.00 H new ATOM 60 N ALA A 7 1.754 -14.788 -1.025 1.00 0.00 N ATOM 61 CA ALA A 7 1.858 -14.159 0.324 1.00 0.00 C ATOM 62 C ALA A 7 3.086 -13.246 0.421 1.00 0.00 C ATOM 63 O ALA A 7 3.092 -12.271 1.146 1.00 0.00 O ATOM 64 CB ALA A 7 2.061 -15.290 1.334 1.00 0.00 C ATOM 0 H ALA A 7 1.839 -15.804 -1.018 1.00 0.00 H new ATOM 0 HA ALA A 7 0.960 -13.571 0.512 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.142 -14.872 2.337 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.211 -15.972 1.293 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.974 -15.834 1.093 1.00 0.00 H new ATOM 70 N LEU A 8 4.132 -13.565 -0.294 1.00 0.00 N ATOM 71 CA LEU A 8 5.377 -12.736 -0.243 1.00 0.00 C ATOM 72 C LEU A 8 5.194 -11.450 -1.062 1.00 0.00 C ATOM 73 O LEU A 8 5.495 -10.372 -0.585 1.00 0.00 O ATOM 74 CB LEU A 8 6.559 -13.560 -0.809 1.00 0.00 C ATOM 75 CG LEU A 8 7.141 -14.485 0.273 1.00 0.00 C ATOM 76 CD1 LEU A 8 6.042 -15.392 0.844 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.250 -15.345 -0.345 1.00 0.00 C ATOM 0 H LEU A 8 4.180 -14.371 -0.917 1.00 0.00 H new ATOM 0 HA LEU A 8 5.585 -12.460 0.791 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.222 -14.153 -1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.335 -12.888 -1.177 1.00 0.00 H new ATOM 0 HG LEU A 8 7.550 -13.879 1.082 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.467 -16.042 1.609 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.256 -14.778 1.285 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.621 -16.001 0.044 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.667 -16.003 0.417 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.836 -15.945 -1.156 1.00 0.00 H new ATOM 0 HD23 LEU A 8 9.036 -14.699 -0.736 1.00 0.00 H new ATOM 89 N PHE A 9 4.663 -11.533 -2.260 1.00 0.00 N ATOM 90 CA PHE A 9 4.447 -10.254 -3.008 1.00 0.00 C ATOM 91 C PHE A 9 3.421 -9.438 -2.217 1.00 0.00 C ATOM 92 O PHE A 9 3.607 -8.255 -2.020 1.00 0.00 O ATOM 93 CB PHE A 9 3.918 -10.478 -4.428 1.00 0.00 C ATOM 94 CG PHE A 9 4.943 -11.251 -5.232 1.00 0.00 C ATOM 95 CD1 PHE A 9 4.917 -12.654 -5.237 1.00 0.00 C ATOM 96 CD2 PHE A 9 5.919 -10.569 -5.972 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.866 -13.368 -5.981 1.00 0.00 C ATOM 98 CE2 PHE A 9 6.866 -11.285 -6.713 1.00 0.00 C ATOM 99 CZ PHE A 9 6.839 -12.685 -6.718 1.00 0.00 C ATOM 0 H PHE A 9 4.381 -12.390 -2.735 1.00 0.00 H new ATOM 0 HA PHE A 9 5.404 -9.741 -3.106 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.977 -11.027 -4.395 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.712 -9.520 -4.906 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.167 -13.183 -4.668 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.940 -9.489 -5.970 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.846 -14.448 -5.985 1.00 0.00 H new ATOM 0 HE2 PHE A 9 7.618 -10.758 -7.281 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.569 -13.237 -7.291 1.00 0.00 H new ATOM 109 N LEU A 10 2.338 -10.016 -1.774 1.00 0.00 N ATOM 110 CA LEU A 10 1.326 -9.210 -1.026 1.00 0.00 C ATOM 111 C LEU A 10 1.985 -8.518 0.175 1.00 0.00 C ATOM 112 O LEU A 10 1.740 -7.361 0.450 1.00 0.00 O ATOM 113 CB LEU A 10 0.198 -10.147 -0.553 1.00 0.00 C ATOM 114 CG LEU A 10 -0.799 -9.417 0.374 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.325 -8.132 -0.293 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.973 -10.361 0.673 1.00 0.00 C ATOM 0 H LEU A 10 2.109 -11.003 -1.895 1.00 0.00 H new ATOM 0 HA LEU A 10 0.912 -8.440 -1.677 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.333 -10.543 -1.418 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.629 -10.998 -0.026 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.292 -9.138 1.298 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.025 -7.634 0.378 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.490 -7.465 -0.506 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.832 -8.387 -1.224 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.686 -9.859 1.327 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.466 -10.635 -0.260 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.601 -11.260 1.164 1.00 0.00 H new ATOM 128 N GLY A 11 2.804 -9.225 0.899 1.00 0.00 N ATOM 129 CA GLY A 11 3.464 -8.630 2.094 1.00 0.00 C ATOM 130 C GLY A 11 4.193 -7.324 1.744 1.00 0.00 C ATOM 131 O GLY A 11 4.077 -6.350 2.461 1.00 0.00 O ATOM 0 H GLY A 11 3.047 -10.198 0.713 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.717 -8.436 2.864 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.174 -9.344 2.511 1.00 0.00 H new ATOM 135 N PHE A 12 4.963 -7.277 0.680 1.00 0.00 N ATOM 136 CA PHE A 12 5.713 -6.018 0.334 1.00 0.00 C ATOM 137 C PHE A 12 4.895 -5.073 -0.559 1.00 0.00 C ATOM 138 O PHE A 12 4.982 -3.867 -0.426 1.00 0.00 O ATOM 139 CB PHE A 12 7.015 -6.362 -0.404 1.00 0.00 C ATOM 140 CG PHE A 12 7.878 -5.120 -0.534 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.673 -4.232 -1.597 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.880 -4.854 0.413 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.466 -3.084 -1.717 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.672 -3.706 0.292 1.00 0.00 C ATOM 145 CZ PHE A 12 9.466 -2.821 -0.772 1.00 0.00 C ATOM 0 H PHE A 12 5.106 -8.054 0.035 1.00 0.00 H new ATOM 0 HA PHE A 12 5.920 -5.513 1.278 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.557 -7.137 0.138 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.788 -6.763 -1.392 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.902 -4.433 -2.326 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.040 -5.536 1.235 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.307 -2.401 -2.538 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.443 -3.503 1.021 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.078 -1.936 -0.865 1.00 0.00 H new ATOM 155 N LEU A 13 4.106 -5.589 -1.464 1.00 0.00 N ATOM 156 CA LEU A 13 3.301 -4.686 -2.345 1.00 0.00 C ATOM 157 C LEU A 13 2.284 -3.925 -1.481 1.00 0.00 C ATOM 158 O LEU A 13 1.698 -2.950 -1.909 1.00 0.00 O ATOM 159 CB LEU A 13 2.571 -5.529 -3.426 1.00 0.00 C ATOM 160 CG LEU A 13 3.454 -5.761 -4.690 1.00 0.00 C ATOM 161 CD1 LEU A 13 3.493 -4.501 -5.581 1.00 0.00 C ATOM 162 CD2 LEU A 13 4.895 -6.164 -4.298 1.00 0.00 C ATOM 0 H LEU A 13 3.983 -6.587 -1.632 1.00 0.00 H new ATOM 0 HA LEU A 13 3.954 -3.971 -2.845 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.287 -6.492 -3.002 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.650 -5.024 -3.717 1.00 0.00 H new ATOM 0 HG LEU A 13 3.002 -6.577 -5.254 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.116 -4.692 -6.455 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.482 -4.252 -5.904 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.909 -3.668 -5.015 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.487 -6.319 -5.200 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.345 -5.371 -3.700 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.870 -7.086 -3.717 1.00 0.00 H new ATOM 174 N GLY A 14 2.069 -4.367 -0.270 1.00 0.00 N ATOM 175 CA GLY A 14 1.089 -3.678 0.622 1.00 0.00 C ATOM 176 C GLY A 14 1.689 -2.370 1.141 1.00 0.00 C ATOM 177 O GLY A 14 1.014 -1.366 1.256 1.00 0.00 O ATOM 0 H GLY A 14 2.531 -5.178 0.141 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.168 -3.474 0.076 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.827 -4.326 1.459 1.00 0.00 H new ATOM 181 N ALA A 15 2.951 -2.381 1.475 1.00 0.00 N ATOM 182 CA ALA A 15 3.640 -1.173 2.013 1.00 0.00 C ATOM 183 C ALA A 15 3.513 -0.010 1.023 1.00 0.00 C ATOM 184 O ALA A 15 3.495 1.145 1.400 1.00 0.00 O ATOM 185 CB ALA A 15 5.115 -1.540 2.174 1.00 0.00 C ATOM 0 H ALA A 15 3.550 -3.202 1.395 1.00 0.00 H new ATOM 0 HA ALA A 15 3.198 -0.867 2.961 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.662 -0.683 2.567 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.208 -2.378 2.865 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.528 -1.821 1.205 1.00 0.00 H new ATOM 191 N ALA A 16 3.467 -0.313 -0.244 1.00 0.00 N ATOM 192 CA ALA A 16 3.390 0.741 -1.296 1.00 0.00 C ATOM 193 C ALA A 16 2.111 1.569 -1.162 1.00 0.00 C ATOM 194 O ALA A 16 2.152 2.784 -1.171 1.00 0.00 O ATOM 195 CB ALA A 16 3.444 0.039 -2.654 1.00 0.00 C ATOM 0 H ALA A 16 3.480 -1.268 -0.603 1.00 0.00 H new ATOM 0 HA ALA A 16 4.223 1.436 -1.191 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.390 0.782 -3.450 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.378 -0.517 -2.739 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.603 -0.649 -2.742 1.00 0.00 H new ATOM 201 N GLY A 17 0.974 0.937 -1.059 1.00 0.00 N ATOM 202 CA GLY A 17 -0.296 1.708 -0.949 1.00 0.00 C ATOM 203 C GLY A 17 -0.362 2.487 0.366 1.00 0.00 C ATOM 204 O GLY A 17 -0.868 3.589 0.443 1.00 0.00 O ATOM 0 H GLY A 17 0.870 -0.078 -1.046 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.378 2.399 -1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.144 1.027 -1.013 1.00 0.00 H new ATOM 208 N SER A 18 0.111 1.863 1.409 1.00 0.00 N ATOM 209 CA SER A 18 0.065 2.460 2.776 1.00 0.00 C ATOM 210 C SER A 18 1.036 3.633 2.938 1.00 0.00 C ATOM 211 O SER A 18 0.867 4.498 3.776 1.00 0.00 O ATOM 212 CB SER A 18 0.503 1.368 3.749 1.00 0.00 C ATOM 213 OG SER A 18 0.513 1.894 5.072 1.00 0.00 O ATOM 0 H SER A 18 0.540 0.938 1.370 1.00 0.00 H new ATOM 0 HA SER A 18 -0.944 2.830 2.959 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.176 0.517 3.689 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.495 1.004 3.482 1.00 0.00 H new ATOM 0 HG SER A 18 0.792 1.195 5.700 1.00 0.00 H new ATOM 219 N THR A 19 2.059 3.650 2.125 1.00 0.00 N ATOM 220 CA THR A 19 3.088 4.734 2.172 1.00 0.00 C ATOM 221 C THR A 19 2.654 5.887 1.264 1.00 0.00 C ATOM 222 O THR A 19 2.838 7.047 1.576 1.00 0.00 O ATOM 223 CB THR A 19 4.412 4.145 1.681 1.00 0.00 C ATOM 224 OG1 THR A 19 4.733 2.996 2.455 1.00 0.00 O ATOM 225 CG2 THR A 19 5.523 5.187 1.828 1.00 0.00 C ATOM 0 H THR A 19 2.229 2.941 1.412 1.00 0.00 H new ATOM 0 HA THR A 19 3.202 5.116 3.186 1.00 0.00 H new ATOM 0 HB THR A 19 4.318 3.864 0.632 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.151 2.252 2.193 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.465 4.766 1.478 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.277 6.068 1.235 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.619 5.471 2.876 1.00 0.00 H new ATOM 233 N MET A 20 2.091 5.565 0.130 1.00 0.00 N ATOM 234 CA MET A 20 1.646 6.610 -0.840 1.00 0.00 C ATOM 235 C MET A 20 0.334 7.237 -0.368 1.00 0.00 C ATOM 236 O MET A 20 -0.084 8.270 -0.852 1.00 0.00 O ATOM 237 CB MET A 20 1.453 5.933 -2.201 1.00 0.00 C ATOM 238 CG MET A 20 2.802 5.439 -2.735 1.00 0.00 C ATOM 239 SD MET A 20 3.816 6.857 -3.225 1.00 0.00 S ATOM 240 CE MET A 20 5.007 5.947 -4.238 1.00 0.00 C ATOM 0 H MET A 20 1.918 4.606 -0.171 1.00 0.00 H new ATOM 0 HA MET A 20 2.390 7.403 -0.916 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.761 5.096 -2.106 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.008 6.635 -2.906 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.317 4.858 -1.970 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.647 4.778 -3.587 1.00 0.00 H new ATOM 0 HE1 MET A 20 5.740 6.641 -4.649 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.515 5.204 -3.623 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.484 5.447 -5.053 1.00 0.00 H new ATOM 250 N GLY A 21 -0.320 6.618 0.580 1.00 0.00 N ATOM 251 CA GLY A 21 -1.610 7.171 1.100 1.00 0.00 C ATOM 252 C GLY A 21 -1.318 8.252 2.141 1.00 0.00 C ATOM 253 O GLY A 21 -2.199 8.707 2.842 1.00 0.00 O ATOM 0 H GLY A 21 -0.016 5.749 1.020 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.196 7.589 0.281 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.207 6.374 1.545 1.00 0.00 H new ATOM 257 N ALA A 22 -0.083 8.667 2.251 1.00 0.00 N ATOM 258 CA ALA A 22 0.269 9.718 3.251 1.00 0.00 C ATOM 259 C ALA A 22 -0.285 11.068 2.795 1.00 0.00 C ATOM 260 O ALA A 22 -0.633 11.910 3.598 1.00 0.00 O ATOM 261 CB ALA A 22 1.791 9.808 3.376 1.00 0.00 C ATOM 0 H ALA A 22 0.697 8.323 1.691 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.164 9.459 4.217 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.051 10.575 4.106 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.187 8.846 3.703 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.221 10.067 2.408 1.00 0.00 H new ATOM 267 N ALA A 23 -0.370 11.285 1.509 1.00 0.00 N ATOM 268 CA ALA A 23 -0.901 12.584 1.004 1.00 0.00 C ATOM 269 C ALA A 23 -2.404 12.660 1.279 1.00 0.00 C ATOM 270 O ALA A 23 -2.838 13.215 2.269 1.00 0.00 O ATOM 271 CB ALA A 23 -0.641 12.687 -0.504 1.00 0.00 C ATOM 0 H ALA A 23 -0.095 10.619 0.787 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.401 13.409 1.512 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.028 13.636 -0.876 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.431 12.634 -0.693 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.141 11.865 -1.016 1.00 0.00 H new ATOM 277 N SER A 24 -3.197 12.102 0.411 1.00 0.00 N ATOM 278 CA SER A 24 -4.678 12.127 0.606 1.00 0.00 C ATOM 279 C SER A 24 -5.296 11.017 -0.236 1.00 0.00 C ATOM 280 O SER A 24 -6.494 10.960 -0.435 1.00 0.00 O ATOM 281 CB SER A 24 -5.232 13.481 0.162 1.00 0.00 C ATOM 282 OG SER A 24 -6.651 13.403 0.079 1.00 0.00 O ATOM 0 H SER A 24 -2.883 11.624 -0.434 1.00 0.00 H new ATOM 0 HA SER A 24 -4.920 11.975 1.658 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.939 14.257 0.870 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.814 13.759 -0.806 1.00 0.00 H new ATOM 0 HG SER A 24 -6.933 12.469 0.173 1.00 0.00 H new ATOM 288 N MET A 25 -4.478 10.130 -0.731 1.00 0.00 N ATOM 289 CA MET A 25 -4.995 9.005 -1.567 1.00 0.00 C ATOM 290 C MET A 25 -5.854 9.562 -2.709 1.00 0.00 C ATOM 291 O MET A 25 -7.058 9.399 -2.730 1.00 0.00 O ATOM 292 CB MET A 25 -5.839 8.067 -0.688 1.00 0.00 C ATOM 293 CG MET A 25 -6.151 6.769 -1.445 1.00 0.00 C ATOM 294 SD MET A 25 -4.643 5.776 -1.595 1.00 0.00 S ATOM 295 CE MET A 25 -5.408 4.309 -2.325 1.00 0.00 C ATOM 0 H MET A 25 -3.467 10.134 -0.593 1.00 0.00 H new ATOM 0 HA MET A 25 -4.158 8.450 -1.991 1.00 0.00 H new ATOM 0 HB2 MET A 25 -5.302 7.839 0.233 1.00 0.00 H new ATOM 0 HB3 MET A 25 -6.767 8.562 -0.402 1.00 0.00 H new ATOM 0 HG2 MET A 25 -6.920 6.204 -0.917 1.00 0.00 H new ATOM 0 HG3 MET A 25 -6.547 6.999 -2.434 1.00 0.00 H new ATOM 0 HE1 MET A 25 -4.645 3.552 -2.505 1.00 0.00 H new ATOM 0 HE2 MET A 25 -6.159 3.912 -1.642 1.00 0.00 H new ATOM 0 HE3 MET A 25 -5.882 4.578 -3.269 1.00 0.00 H new ATOM 305 N THR A 26 -5.245 10.217 -3.659 1.00 0.00 N ATOM 306 CA THR A 26 -6.028 10.783 -4.795 1.00 0.00 C ATOM 307 C THR A 26 -5.068 11.322 -5.858 1.00 0.00 C ATOM 308 O THR A 26 -5.483 11.796 -6.898 1.00 0.00 O ATOM 309 CB THR A 26 -6.918 11.920 -4.287 1.00 0.00 C ATOM 310 OG1 THR A 26 -7.444 12.638 -5.394 1.00 0.00 O ATOM 311 CG2 THR A 26 -6.094 12.864 -3.410 1.00 0.00 C ATOM 0 H THR A 26 -4.240 10.385 -3.698 1.00 0.00 H new ATOM 0 HA THR A 26 -6.651 10.002 -5.231 1.00 0.00 H new ATOM 0 HB THR A 26 -7.737 11.505 -3.700 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.106 12.248 -6.227 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.729 13.673 -3.049 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.691 12.313 -2.560 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.273 13.280 -3.994 1.00 0.00 H new ATOM 319 N LEU A 27 -3.790 11.253 -5.608 1.00 0.00 N ATOM 320 CA LEU A 27 -2.807 11.762 -6.605 1.00 0.00 C ATOM 321 C LEU A 27 -2.981 10.988 -7.917 1.00 0.00 C ATOM 322 O LEU A 27 -3.073 11.564 -8.982 1.00 0.00 O ATOM 323 CB LEU A 27 -1.383 11.569 -6.051 1.00 0.00 C ATOM 324 CG LEU A 27 -0.309 11.876 -7.119 1.00 0.00 C ATOM 325 CD1 LEU A 27 -0.552 13.259 -7.754 1.00 0.00 C ATOM 326 CD2 LEU A 27 1.074 11.851 -6.453 1.00 0.00 C ATOM 0 H LEU A 27 -3.384 10.866 -4.756 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.972 12.823 -6.794 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.236 12.220 -5.189 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.265 10.544 -5.700 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.362 11.123 -7.905 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.215 13.455 -8.503 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.534 13.275 -8.227 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.510 14.027 -6.981 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.840 12.066 -7.198 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.112 12.603 -5.665 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.253 10.866 -6.023 1.00 0.00 H new ATOM 338 N THR A 28 -3.031 9.685 -7.846 1.00 0.00 N ATOM 339 CA THR A 28 -3.200 8.876 -9.085 1.00 0.00 C ATOM 340 C THR A 28 -4.602 9.104 -9.657 1.00 0.00 C ATOM 341 O THR A 28 -5.429 8.214 -9.673 1.00 0.00 O ATOM 342 CB THR A 28 -3.021 7.392 -8.753 1.00 0.00 C ATOM 343 OG1 THR A 28 -4.086 6.964 -7.915 1.00 0.00 O ATOM 344 CG2 THR A 28 -1.689 7.184 -8.034 1.00 0.00 C ATOM 0 H THR A 28 -2.962 9.147 -6.982 1.00 0.00 H new ATOM 0 HA THR A 28 -2.454 9.178 -9.820 1.00 0.00 H new ATOM 0 HB THR A 28 -3.027 6.811 -9.675 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.937 7.067 -8.389 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.564 6.127 -7.799 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.873 7.512 -8.678 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.679 7.765 -7.112 1.00 0.00 H new ATOM 352 N VAL A 29 -4.875 10.292 -10.124 1.00 0.00 N ATOM 353 CA VAL A 29 -6.222 10.576 -10.693 1.00 0.00 C ATOM 354 C VAL A 29 -6.468 9.670 -11.902 1.00 0.00 C ATOM 355 O VAL A 29 -7.535 9.672 -12.484 1.00 0.00 O ATOM 356 CB VAL A 29 -6.300 12.043 -11.125 1.00 0.00 C ATOM 357 CG1 VAL A 29 -6.190 12.943 -9.893 1.00 0.00 C ATOM 358 CG2 VAL A 29 -5.152 12.364 -12.090 1.00 0.00 C ATOM 0 H VAL A 29 -4.224 11.077 -10.136 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.982 10.383 -9.936 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.252 12.218 -11.626 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.245 13.988 -10.199 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.008 12.722 -9.207 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.238 12.761 -9.394 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.213 13.409 -12.394 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.198 12.186 -11.593 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.227 11.726 -12.970 1.00 0.00 H new ATOM 368 N GLN A 30 -5.489 8.899 -12.285 1.00 0.00 N ATOM 369 CA GLN A 30 -5.667 7.993 -13.456 1.00 0.00 C ATOM 370 C GLN A 30 -6.706 6.923 -13.118 1.00 0.00 C ATOM 371 O GLN A 30 -6.706 6.361 -12.040 1.00 0.00 O ATOM 372 CB GLN A 30 -4.334 7.320 -13.791 1.00 0.00 C ATOM 373 CG GLN A 30 -3.271 8.386 -14.081 1.00 0.00 C ATOM 374 CD GLN A 30 -3.624 9.129 -15.371 1.00 0.00 C ATOM 375 OE1 GLN A 30 -3.842 10.325 -15.357 1.00 0.00 O ATOM 376 NE2 GLN A 30 -3.690 8.468 -16.494 1.00 0.00 N ATOM 0 H GLN A 30 -4.573 8.856 -11.838 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.006 8.573 -14.314 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.014 6.692 -12.960 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.453 6.668 -14.656 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.211 9.089 -13.250 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.290 7.919 -14.175 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.507 7.465 -16.507 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.924 8.955 -17.359 1.00 0.00 H new ATOM 385 N ALA A 31 -7.594 6.635 -14.030 1.00 0.00 N ATOM 386 CA ALA A 31 -8.632 5.602 -13.760 1.00 0.00 C ATOM 387 C ALA A 31 -7.963 4.234 -13.605 1.00 0.00 C ATOM 388 O ALA A 31 -6.761 4.103 -13.728 1.00 0.00 O ATOM 389 CB ALA A 31 -9.622 5.556 -14.926 1.00 0.00 C ATOM 0 H ALA A 31 -7.645 7.071 -14.951 1.00 0.00 H new ATOM 0 HA ALA A 31 -9.163 5.853 -12.842 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -10.382 4.800 -14.729 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -10.099 6.530 -15.037 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -9.091 5.306 -15.844 1.00 0.00 H new TER 395 ALA A 31