USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 299 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 1 LYS N :NH3+ -92:sc= 0.0321 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -174:sc= 1.26 (180deg=1.15) USER MOD Single : A 12 GLN : amide:sc= -0.264 X(o=-0.26,f=-0.44) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -3.8! C(o=-3.8!,f=-3.7!) USER MOD Single : A 23 GLN : amide:sc= -0.155 K(o=-0.15,f=-1.6!) USER MOD Single : A 30 ASN : amide:sc= -0.139 K(o=-0.14,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -29.284 3.018 -1.169 1.00 0.00 N ATOM 2 CA LYS A 1 -28.183 3.983 -1.480 1.00 0.00 C ATOM 3 C LYS A 1 -26.826 3.265 -1.464 1.00 0.00 C ATOM 4 O LYS A 1 -26.665 2.244 -0.821 1.00 0.00 O ATOM 5 CB LYS A 1 -28.235 5.048 -0.375 1.00 0.00 C ATOM 6 CG LYS A 1 -27.468 6.305 -0.810 1.00 0.00 C ATOM 7 CD LYS A 1 -26.123 6.383 -0.077 1.00 0.00 C ATOM 8 CE LYS A 1 -25.348 7.622 -0.551 1.00 0.00 C ATOM 9 NZ LYS A 1 -23.922 7.381 -0.175 1.00 0.00 N ATOM 0 H1 LYS A 1 -29.657 2.619 -2.054 1.00 0.00 H new ATOM 0 H2 LYS A 1 -28.915 2.250 -0.572 1.00 0.00 H new ATOM 0 H3 LYS A 1 -30.047 3.513 -0.664 1.00 0.00 H new ATOM 0 HA LYS A 1 -28.304 4.425 -2.469 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -29.272 5.304 -0.156 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -27.804 4.650 0.544 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -27.303 6.285 -1.887 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -28.060 7.194 -0.595 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -26.287 6.434 0.999 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -25.540 5.482 -0.269 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -25.450 7.759 -1.628 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -25.730 8.526 -0.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -23.360 8.232 -0.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -23.863 7.163 0.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -23.549 6.580 -0.724 1.00 0.00 H new ATOM 22 N LEU A 2 -25.853 3.802 -2.163 1.00 0.00 N ATOM 23 CA LEU A 2 -24.498 3.170 -2.193 1.00 0.00 C ATOM 24 C LEU A 2 -23.584 3.883 -1.189 1.00 0.00 C ATOM 25 O LEU A 2 -23.167 5.009 -1.402 1.00 0.00 O ATOM 26 CB LEU A 2 -23.990 3.345 -3.630 1.00 0.00 C ATOM 27 CG LEU A 2 -23.233 2.085 -4.067 1.00 0.00 C ATOM 28 CD1 LEU A 2 -23.827 1.555 -5.374 1.00 0.00 C ATOM 29 CD2 LEU A 2 -21.754 2.421 -4.281 1.00 0.00 C ATOM 0 H LEU A 2 -25.942 4.655 -2.716 1.00 0.00 H new ATOM 0 HA LEU A 2 -24.520 2.116 -1.917 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -24.828 3.529 -4.302 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -23.335 4.214 -3.691 1.00 0.00 H new ATOM 0 HG LEU A 2 -23.325 1.325 -3.291 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -23.287 0.660 -5.682 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -24.879 1.311 -5.223 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -23.739 2.317 -6.149 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -21.218 1.524 -4.591 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -21.662 3.184 -5.054 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -21.327 2.794 -3.350 1.00 0.00 H new ATOM 41 N PHE A 3 -23.273 3.230 -0.097 1.00 0.00 N ATOM 42 CA PHE A 3 -22.385 3.839 0.943 1.00 0.00 C ATOM 43 C PHE A 3 -21.273 2.848 1.305 1.00 0.00 C ATOM 44 O PHE A 3 -21.524 1.671 1.492 1.00 0.00 O ATOM 45 CB PHE A 3 -23.266 4.177 2.165 1.00 0.00 C ATOM 46 CG PHE A 3 -24.220 3.049 2.517 1.00 0.00 C ATOM 47 CD1 PHE A 3 -23.801 2.005 3.353 1.00 0.00 C ATOM 48 CD2 PHE A 3 -25.525 3.054 2.007 1.00 0.00 C ATOM 49 CE1 PHE A 3 -24.685 0.970 3.677 1.00 0.00 C ATOM 50 CE2 PHE A 3 -26.408 2.018 2.331 1.00 0.00 C ATOM 51 CZ PHE A 3 -25.989 0.977 3.166 1.00 0.00 C ATOM 0 H PHE A 3 -23.600 2.289 0.121 1.00 0.00 H new ATOM 0 HA PHE A 3 -21.907 4.749 0.580 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -22.628 4.391 3.022 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -23.837 5.082 1.959 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -22.796 1.999 3.747 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -25.850 3.858 1.363 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -24.362 0.166 4.321 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -27.413 2.022 1.936 1.00 0.00 H new ATOM 0 HZ PHE A 3 -26.671 0.178 3.417 1.00 0.00 H new ATOM 61 N LEU A 4 -20.049 3.328 1.391 1.00 0.00 N ATOM 62 CA LEU A 4 -18.873 2.453 1.729 1.00 0.00 C ATOM 63 C LEU A 4 -18.770 1.294 0.717 1.00 0.00 C ATOM 64 O LEU A 4 -19.334 1.365 -0.361 1.00 0.00 O ATOM 65 CB LEU A 4 -19.113 1.943 3.160 1.00 0.00 C ATOM 66 CG LEU A 4 -18.978 3.097 4.161 1.00 0.00 C ATOM 67 CD1 LEU A 4 -19.801 2.788 5.413 1.00 0.00 C ATOM 68 CD2 LEU A 4 -17.506 3.267 4.552 1.00 0.00 C ATOM 0 H LEU A 4 -19.812 4.308 1.238 1.00 0.00 H new ATOM 0 HA LEU A 4 -17.930 2.996 1.675 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -20.106 1.501 3.235 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -18.396 1.158 3.400 1.00 0.00 H new ATOM 0 HG LEU A 4 -19.343 4.016 3.702 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -19.704 3.609 6.124 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -20.849 2.667 5.139 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -19.437 1.868 5.870 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -17.411 4.087 5.263 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -17.142 2.347 5.009 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -16.916 3.488 3.662 1.00 0.00 H new ATOM 80 N ALA A 5 -18.057 0.234 1.054 1.00 0.00 N ATOM 81 CA ALA A 5 -17.902 -0.943 0.130 1.00 0.00 C ATOM 82 C ALA A 5 -17.462 -0.491 -1.274 1.00 0.00 C ATOM 83 O ALA A 5 -17.971 -0.953 -2.282 1.00 0.00 O ATOM 84 CB ALA A 5 -19.278 -1.620 0.098 1.00 0.00 C ATOM 0 H ALA A 5 -17.570 0.136 1.945 1.00 0.00 H new ATOM 0 HA ALA A 5 -17.129 -1.630 0.475 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -19.241 -2.489 -0.558 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -19.551 -1.937 1.105 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -20.021 -0.916 -0.275 1.00 0.00 H new ATOM 90 N ARG A 6 -16.512 0.414 -1.331 1.00 0.00 N ATOM 91 CA ARG A 6 -16.003 0.930 -2.640 1.00 0.00 C ATOM 92 C ARG A 6 -14.616 1.551 -2.433 1.00 0.00 C ATOM 93 O ARG A 6 -13.653 1.141 -3.056 1.00 0.00 O ATOM 94 CB ARG A 6 -17.027 1.982 -3.091 1.00 0.00 C ATOM 95 CG ARG A 6 -16.806 2.325 -4.568 1.00 0.00 C ATOM 96 CD ARG A 6 -17.552 1.319 -5.452 1.00 0.00 C ATOM 97 NE ARG A 6 -16.616 1.009 -6.570 1.00 0.00 N ATOM 98 CZ ARG A 6 -16.106 -0.190 -6.690 1.00 0.00 C ATOM 99 NH1 ARG A 6 -15.037 -0.517 -6.006 1.00 0.00 N ATOM 100 NH2 ARG A 6 -16.670 -1.056 -7.494 1.00 0.00 N ATOM 0 H ARG A 6 -16.062 0.822 -0.512 1.00 0.00 H new ATOM 0 HA ARG A 6 -15.895 0.148 -3.392 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -18.039 1.604 -2.944 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -16.931 2.881 -2.482 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -17.160 3.335 -4.773 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -15.741 2.307 -4.800 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -17.809 0.419 -4.893 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -18.485 1.740 -5.826 1.00 0.00 H new ATOM 0 HE ARG A 6 -16.372 1.735 -7.244 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -14.604 0.163 -5.381 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -14.638 -1.451 -6.099 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -17.502 -0.794 -8.023 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -16.277 -1.992 -7.592 1.00 0.00 H new ATOM 114 N LEU A 7 -14.518 2.529 -1.558 1.00 0.00 N ATOM 115 CA LEU A 7 -13.201 3.186 -1.287 1.00 0.00 C ATOM 116 C LEU A 7 -12.240 2.191 -0.620 1.00 0.00 C ATOM 117 O LEU A 7 -11.045 2.271 -0.828 1.00 0.00 O ATOM 118 CB LEU A 7 -13.497 4.359 -0.346 1.00 0.00 C ATOM 119 CG LEU A 7 -12.379 5.402 -0.453 1.00 0.00 C ATOM 120 CD1 LEU A 7 -12.683 6.373 -1.596 1.00 0.00 C ATOM 121 CD2 LEU A 7 -12.279 6.182 0.861 1.00 0.00 C ATOM 0 H LEU A 7 -15.300 2.900 -1.019 1.00 0.00 H new ATOM 0 HA LEU A 7 -12.726 3.527 -2.207 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.455 4.811 -0.603 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -13.578 4.003 0.681 1.00 0.00 H new ATOM 0 HG LEU A 7 -11.435 4.895 -0.651 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.885 7.112 -1.667 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -12.752 5.821 -2.534 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -13.629 6.878 -1.402 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.484 6.924 0.784 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -13.226 6.684 1.059 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.056 5.494 1.676 1.00 0.00 H new ATOM 133 N ILE A 8 -12.748 1.254 0.162 1.00 0.00 N ATOM 134 CA ILE A 8 -11.847 0.253 0.826 1.00 0.00 C ATOM 135 C ILE A 8 -11.156 -0.578 -0.265 1.00 0.00 C ATOM 136 O ILE A 8 -9.982 -0.875 -0.165 1.00 0.00 O ATOM 137 CB ILE A 8 -12.735 -0.638 1.714 1.00 0.00 C ATOM 138 CG1 ILE A 8 -13.500 0.214 2.738 1.00 0.00 C ATOM 139 CG2 ILE A 8 -11.861 -1.644 2.476 1.00 0.00 C ATOM 140 CD1 ILE A 8 -14.683 -0.585 3.291 1.00 0.00 C ATOM 0 H ILE A 8 -13.741 1.143 0.365 1.00 0.00 H new ATOM 0 HA ILE A 8 -11.079 0.732 1.434 1.00 0.00 H new ATOM 0 HB ILE A 8 -13.444 -1.161 1.072 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -12.835 0.508 3.550 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -13.855 1.132 2.269 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -12.493 -2.273 3.103 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -11.320 -2.268 1.765 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.149 -1.106 3.102 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -15.224 0.022 4.017 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.352 -0.856 2.475 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -14.316 -1.490 3.776 1.00 0.00 H new ATOM 152 N TRP A 9 -11.886 -0.934 -1.305 1.00 0.00 N ATOM 153 CA TRP A 9 -11.309 -1.732 -2.436 1.00 0.00 C ATOM 154 C TRP A 9 -10.140 -0.959 -3.059 1.00 0.00 C ATOM 155 O TRP A 9 -9.097 -1.523 -3.326 1.00 0.00 O ATOM 156 CB TRP A 9 -12.440 -1.895 -3.461 1.00 0.00 C ATOM 157 CG TRP A 9 -13.285 -3.080 -3.113 1.00 0.00 C ATOM 158 CD1 TRP A 9 -14.473 -3.029 -2.466 1.00 0.00 C ATOM 159 CD2 TRP A 9 -13.026 -4.486 -3.388 1.00 0.00 C ATOM 160 NE1 TRP A 9 -14.958 -4.317 -2.324 1.00 0.00 N ATOM 161 CE2 TRP A 9 -14.102 -5.250 -2.877 1.00 0.00 C ATOM 162 CE3 TRP A 9 -11.972 -5.166 -4.023 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -14.130 -6.641 -2.993 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -11.997 -6.563 -4.141 1.00 0.00 C ATOM 165 CH2 TRP A 9 -13.073 -7.300 -3.629 1.00 0.00 C ATOM 0 H TRP A 9 -12.872 -0.699 -1.415 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.935 -2.700 -2.103 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -13.054 -0.995 -3.482 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -12.021 -2.019 -4.460 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -14.962 -2.131 -2.118 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -15.840 -4.549 -1.867 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -11.138 -4.609 -4.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -14.961 -7.204 -2.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -11.181 -7.074 -4.630 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -13.086 -8.376 -3.725 1.00 0.00 H new ATOM 176 N TRP A 10 -10.310 0.328 -3.275 1.00 0.00 N ATOM 177 CA TRP A 10 -9.205 1.151 -3.864 1.00 0.00 C ATOM 178 C TRP A 10 -8.087 1.286 -2.822 1.00 0.00 C ATOM 179 O TRP A 10 -6.917 1.199 -3.151 1.00 0.00 O ATOM 180 CB TRP A 10 -9.811 2.518 -4.204 1.00 0.00 C ATOM 181 CG TRP A 10 -9.381 2.906 -5.581 1.00 0.00 C ATOM 182 CD1 TRP A 10 -10.158 2.844 -6.687 1.00 0.00 C ATOM 183 CD2 TRP A 10 -8.086 3.411 -6.018 1.00 0.00 C ATOM 184 NE1 TRP A 10 -9.421 3.277 -7.774 1.00 0.00 N ATOM 185 CE2 TRP A 10 -8.139 3.638 -7.413 1.00 0.00 C ATOM 186 CE3 TRP A 10 -6.883 3.690 -5.345 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -7.034 4.127 -8.115 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -5.773 4.180 -6.046 1.00 0.00 C ATOM 189 CH2 TRP A 10 -5.846 4.398 -7.428 1.00 0.00 C ATOM 0 H TRP A 10 -11.167 0.842 -3.068 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.780 0.698 -4.760 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.899 2.473 -4.147 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.484 3.266 -3.482 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.185 2.511 -6.716 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.781 3.324 -8.727 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.814 3.525 -4.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.097 4.294 -9.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.855 4.391 -5.517 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.986 4.775 -7.962 1.00 0.00 H new ATOM 200 N LEU A 11 -8.451 1.484 -1.570 1.00 0.00 N ATOM 201 CA LEU A 11 -7.433 1.612 -0.477 1.00 0.00 C ATOM 202 C LEU A 11 -6.654 0.293 -0.358 1.00 0.00 C ATOM 203 O LEU A 11 -5.458 0.302 -0.150 1.00 0.00 O ATOM 204 CB LEU A 11 -8.225 1.885 0.809 1.00 0.00 C ATOM 205 CG LEU A 11 -8.615 3.366 0.884 1.00 0.00 C ATOM 206 CD1 LEU A 11 -9.771 3.545 1.873 1.00 0.00 C ATOM 207 CD2 LEU A 11 -7.413 4.190 1.356 1.00 0.00 C ATOM 0 H LEU A 11 -9.420 1.562 -1.260 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.716 2.410 -0.671 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.120 1.264 0.833 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.626 1.614 1.679 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.926 3.706 -0.104 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.046 4.598 1.924 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.629 2.962 1.539 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.461 3.202 2.860 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.692 5.242 1.409 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.102 3.847 2.343 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.589 4.068 0.653 1.00 0.00 H new ATOM 219 N GLN A 12 -7.330 -0.830 -0.501 1.00 0.00 N ATOM 220 CA GLN A 12 -6.659 -2.170 -0.414 1.00 0.00 C ATOM 221 C GLN A 12 -5.645 -2.308 -1.562 1.00 0.00 C ATOM 222 O GLN A 12 -4.533 -2.759 -1.367 1.00 0.00 O ATOM 223 CB GLN A 12 -7.803 -3.191 -0.541 1.00 0.00 C ATOM 224 CG GLN A 12 -7.263 -4.598 -0.837 1.00 0.00 C ATOM 225 CD GLN A 12 -7.385 -4.897 -2.338 1.00 0.00 C ATOM 226 OE1 GLN A 12 -8.457 -4.809 -2.904 1.00 0.00 O ATOM 227 NE2 GLN A 12 -6.324 -5.247 -3.016 1.00 0.00 N ATOM 0 H GLN A 12 -8.334 -0.872 -0.677 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.104 -2.316 0.513 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.383 -3.208 0.382 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.481 -2.884 -1.337 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.221 -4.670 -0.526 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.819 -5.339 -0.263 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.421 -5.323 -2.547 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.399 -5.444 -4.014 1.00 0.00 H new ATOM 236 N TYR A 13 -6.025 -1.911 -2.755 1.00 0.00 N ATOM 237 CA TYR A 13 -5.094 -2.001 -3.928 1.00 0.00 C ATOM 238 C TYR A 13 -3.874 -1.083 -3.725 1.00 0.00 C ATOM 239 O TYR A 13 -2.834 -1.298 -4.323 1.00 0.00 O ATOM 240 CB TYR A 13 -5.915 -1.542 -5.142 1.00 0.00 C ATOM 241 CG TYR A 13 -5.764 -2.535 -6.269 1.00 0.00 C ATOM 242 CD1 TYR A 13 -6.581 -3.671 -6.318 1.00 0.00 C ATOM 243 CD2 TYR A 13 -4.806 -2.318 -7.266 1.00 0.00 C ATOM 244 CE1 TYR A 13 -6.439 -4.589 -7.365 1.00 0.00 C ATOM 245 CE2 TYR A 13 -4.664 -3.236 -8.313 1.00 0.00 C ATOM 246 CZ TYR A 13 -5.482 -4.371 -8.363 1.00 0.00 C ATOM 247 OH TYR A 13 -5.341 -5.275 -9.396 1.00 0.00 O ATOM 0 H TYR A 13 -6.945 -1.526 -2.968 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.709 -3.013 -4.058 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.966 -1.448 -4.867 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.581 -0.557 -5.467 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.320 -3.839 -5.549 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.176 -1.442 -7.227 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.068 -5.466 -7.403 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.924 -3.069 -9.082 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.633 -4.972 -10.002 1.00 0.00 H new ATOM 257 N PHE A 14 -3.995 -0.069 -2.893 1.00 0.00 N ATOM 258 CA PHE A 14 -2.853 0.866 -2.646 1.00 0.00 C ATOM 259 C PHE A 14 -2.124 0.527 -1.334 1.00 0.00 C ATOM 260 O PHE A 14 -0.930 0.726 -1.244 1.00 0.00 O ATOM 261 CB PHE A 14 -3.487 2.260 -2.575 1.00 0.00 C ATOM 262 CG PHE A 14 -2.413 3.318 -2.703 1.00 0.00 C ATOM 263 CD1 PHE A 14 -1.835 3.583 -3.950 1.00 0.00 C ATOM 264 CD2 PHE A 14 -1.995 4.030 -1.573 1.00 0.00 C ATOM 265 CE1 PHE A 14 -0.840 4.560 -4.067 1.00 0.00 C ATOM 266 CE2 PHE A 14 -1.000 5.008 -1.690 1.00 0.00 C ATOM 267 CZ PHE A 14 -0.421 5.273 -2.937 1.00 0.00 C ATOM 0 H PHE A 14 -4.845 0.149 -2.372 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.101 0.797 -3.432 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.222 2.376 -3.372 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.018 2.380 -1.631 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.157 3.033 -4.822 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.440 3.825 -0.611 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.395 4.764 -5.030 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.679 5.558 -0.818 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.348 6.026 -3.027 1.00 0.00 H new ATOM 277 N ILE A 15 -2.819 0.027 -0.327 1.00 0.00 N ATOM 278 CA ILE A 15 -2.149 -0.311 0.975 1.00 0.00 C ATOM 279 C ILE A 15 -0.991 -1.303 0.763 1.00 0.00 C ATOM 280 O ILE A 15 0.041 -1.181 1.396 1.00 0.00 O ATOM 281 CB ILE A 15 -3.251 -0.872 1.901 1.00 0.00 C ATOM 282 CG1 ILE A 15 -2.804 -0.723 3.360 1.00 0.00 C ATOM 283 CG2 ILE A 15 -3.540 -2.352 1.612 1.00 0.00 C ATOM 284 CD1 ILE A 15 -3.975 -1.036 4.296 1.00 0.00 C ATOM 0 H ILE A 15 -3.821 -0.160 -0.355 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.692 0.568 1.430 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.166 -0.308 1.717 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.972 -1.397 3.566 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.445 0.291 3.538 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.321 -2.708 2.284 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.872 -2.463 0.580 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.633 -2.937 1.767 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.652 -0.929 5.331 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.794 -0.345 4.098 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.314 -2.058 4.126 1.00 0.00 H new ATOM 296 N THR A 16 -1.144 -2.266 -0.120 1.00 0.00 N ATOM 297 CA THR A 16 -0.042 -3.251 -0.374 1.00 0.00 C ATOM 298 C THR A 16 1.129 -2.518 -1.043 1.00 0.00 C ATOM 299 O THR A 16 2.275 -2.701 -0.672 1.00 0.00 O ATOM 300 CB THR A 16 -0.642 -4.324 -1.296 1.00 0.00 C ATOM 301 OG1 THR A 16 -1.805 -4.878 -0.689 1.00 0.00 O ATOM 302 CG2 THR A 16 0.376 -5.438 -1.548 1.00 0.00 C ATOM 0 H THR A 16 -1.987 -2.411 -0.676 1.00 0.00 H new ATOM 0 HA THR A 16 0.339 -3.710 0.538 1.00 0.00 H new ATOM 0 HB THR A 16 -0.906 -3.862 -2.247 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.188 -5.561 -1.278 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.063 -6.191 -2.203 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.264 -5.019 -2.021 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.653 -5.899 -0.600 1.00 0.00 H new ATOM 310 N ARG A 17 0.840 -1.678 -2.016 1.00 0.00 N ATOM 311 CA ARG A 17 1.922 -0.909 -2.707 1.00 0.00 C ATOM 312 C ARG A 17 2.536 0.094 -1.722 1.00 0.00 C ATOM 313 O ARG A 17 3.730 0.321 -1.739 1.00 0.00 O ATOM 314 CB ARG A 17 1.244 -0.186 -3.875 1.00 0.00 C ATOM 315 CG ARG A 17 1.075 -1.158 -5.048 1.00 0.00 C ATOM 316 CD ARG A 17 1.668 -0.545 -6.323 1.00 0.00 C ATOM 317 NE ARG A 17 0.634 -0.745 -7.382 1.00 0.00 N ATOM 318 CZ ARG A 17 -0.417 0.033 -7.433 1.00 0.00 C ATOM 319 NH1 ARG A 17 -0.301 1.255 -7.888 1.00 0.00 N ATOM 320 NH2 ARG A 17 -1.580 -0.414 -7.028 1.00 0.00 N ATOM 0 H ARG A 17 -0.103 -1.495 -2.359 1.00 0.00 H new ATOM 0 HA ARG A 17 2.726 -1.552 -3.066 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.272 0.198 -3.564 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.842 0.672 -4.183 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.571 -2.102 -4.823 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.019 -1.380 -5.198 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.887 0.514 -6.184 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.605 -1.032 -6.593 1.00 0.00 H new ATOM 0 HE ARG A 17 0.747 -1.491 -8.068 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.607 1.598 -8.202 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.118 1.864 -7.929 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.665 -1.367 -6.674 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.400 0.191 -7.067 1.00 0.00 H new ATOM 334 N ALA A 18 1.726 0.680 -0.860 1.00 0.00 N ATOM 335 CA ALA A 18 2.234 1.664 0.150 1.00 0.00 C ATOM 336 C ALA A 18 3.309 1.019 1.042 1.00 0.00 C ATOM 337 O ALA A 18 4.231 1.684 1.470 1.00 0.00 O ATOM 338 CB ALA A 18 1.017 2.079 0.981 1.00 0.00 C ATOM 0 H ALA A 18 0.721 0.512 -0.817 1.00 0.00 H new ATOM 0 HA ALA A 18 2.700 2.525 -0.330 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.323 2.800 1.739 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.269 2.532 0.330 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.591 1.201 1.466 1.00 0.00 H new ATOM 344 N GLU A 19 3.205 -0.263 1.315 1.00 0.00 N ATOM 345 CA GLU A 19 4.231 -0.947 2.168 1.00 0.00 C ATOM 346 C GLU A 19 5.407 -1.451 1.305 1.00 0.00 C ATOM 347 O GLU A 19 6.445 -1.809 1.829 1.00 0.00 O ATOM 348 CB GLU A 19 3.503 -2.127 2.826 1.00 0.00 C ATOM 349 CG GLU A 19 3.774 -2.126 4.336 1.00 0.00 C ATOM 350 CD GLU A 19 3.139 -3.361 4.985 1.00 0.00 C ATOM 351 OE1 GLU A 19 1.933 -3.518 4.868 1.00 0.00 O ATOM 352 OE2 GLU A 19 3.869 -4.129 5.592 1.00 0.00 O ATOM 0 H GLU A 19 2.452 -0.865 0.983 1.00 0.00 H new ATOM 0 HA GLU A 19 4.652 -0.269 2.910 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.432 -2.055 2.639 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.841 -3.066 2.387 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.848 -2.120 4.521 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.368 -1.220 4.786 1.00 0.00 H new ATOM 359 N ALA A 20 5.253 -1.486 -0.004 1.00 0.00 N ATOM 360 CA ALA A 20 6.353 -1.967 -0.900 1.00 0.00 C ATOM 361 C ALA A 20 7.183 -0.788 -1.424 1.00 0.00 C ATOM 362 O ALA A 20 8.400 -0.839 -1.424 1.00 0.00 O ATOM 363 CB ALA A 20 5.640 -2.678 -2.052 1.00 0.00 C ATOM 0 H ALA A 20 4.403 -1.198 -0.490 1.00 0.00 H new ATOM 0 HA ALA A 20 7.047 -2.625 -0.377 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.379 -3.061 -2.756 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.050 -3.506 -1.659 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.983 -1.974 -2.563 1.00 0.00 H new ATOM 369 N HIS A 21 6.535 0.266 -1.869 1.00 0.00 N ATOM 370 CA HIS A 21 7.283 1.455 -2.397 1.00 0.00 C ATOM 371 C HIS A 21 7.821 2.358 -1.260 1.00 0.00 C ATOM 372 O HIS A 21 8.277 3.455 -1.521 1.00 0.00 O ATOM 373 CB HIS A 21 6.281 2.194 -3.311 1.00 0.00 C ATOM 374 CG HIS A 21 5.370 3.113 -2.531 1.00 0.00 C ATOM 375 ND1 HIS A 21 4.842 4.270 -3.083 1.00 0.00 N ATOM 376 CD2 HIS A 21 4.893 3.064 -1.245 1.00 0.00 C ATOM 377 CE1 HIS A 21 4.088 4.862 -2.141 1.00 0.00 C ATOM 378 NE2 HIS A 21 4.085 4.170 -1.001 1.00 0.00 N ATOM 0 H HIS A 21 5.519 0.354 -1.889 1.00 0.00 H new ATOM 0 HA HIS A 21 8.174 1.155 -2.948 1.00 0.00 H new ATOM 0 HB2 HIS A 21 6.829 2.773 -4.055 1.00 0.00 H new ATOM 0 HB3 HIS A 21 5.680 1.464 -3.854 1.00 0.00 H new ATOM 0 HD2 HIS A 21 5.112 2.284 -0.530 1.00 0.00 H new ATOM 0 HE1 HIS A 21 3.550 5.786 -2.289 1.00 0.00 H new ATOM 0 HE2 HIS A 21 3.596 4.402 -0.136 1.00 0.00 H new ATOM 386 N LEU A 22 7.779 1.920 -0.017 1.00 0.00 N ATOM 387 CA LEU A 22 8.294 2.766 1.108 1.00 0.00 C ATOM 388 C LEU A 22 9.693 2.310 1.551 1.00 0.00 C ATOM 389 O LEU A 22 10.454 3.098 2.083 1.00 0.00 O ATOM 390 CB LEU A 22 7.287 2.597 2.250 1.00 0.00 C ATOM 391 CG LEU A 22 6.954 3.967 2.852 1.00 0.00 C ATOM 392 CD1 LEU A 22 5.507 3.975 3.349 1.00 0.00 C ATOM 393 CD2 LEU A 22 7.897 4.254 4.024 1.00 0.00 C ATOM 0 H LEU A 22 7.409 1.012 0.263 1.00 0.00 H new ATOM 0 HA LEU A 22 8.391 3.808 0.804 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.379 2.121 1.880 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.699 1.942 3.018 1.00 0.00 H new ATOM 0 HG LEU A 22 7.077 4.735 2.088 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.274 4.950 3.776 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.835 3.774 2.515 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.380 3.206 4.111 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.660 5.228 4.452 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.775 3.484 4.786 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.928 4.254 3.670 1.00 0.00 H new ATOM 405 N GLN A 23 10.050 1.060 1.341 1.00 0.00 N ATOM 406 CA GLN A 23 11.408 0.578 1.758 1.00 0.00 C ATOM 407 C GLN A 23 12.477 0.887 0.684 1.00 0.00 C ATOM 408 O GLN A 23 13.404 0.120 0.492 1.00 0.00 O ATOM 409 CB GLN A 23 11.250 -0.934 1.998 1.00 0.00 C ATOM 410 CG GLN A 23 11.025 -1.689 0.680 1.00 0.00 C ATOM 411 CD GLN A 23 10.344 -3.030 0.966 1.00 0.00 C ATOM 412 OE1 GLN A 23 9.203 -3.234 0.599 1.00 0.00 O ATOM 413 NE2 GLN A 23 10.994 -3.963 1.608 1.00 0.00 N ATOM 0 H GLN A 23 9.459 0.355 0.899 1.00 0.00 H new ATOM 0 HA GLN A 23 11.757 1.086 2.657 1.00 0.00 H new ATOM 0 HB2 GLN A 23 12.141 -1.321 2.493 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.410 -1.112 2.669 1.00 0.00 H new ATOM 0 HG2 GLN A 23 10.408 -1.092 0.008 1.00 0.00 H new ATOM 0 HG3 GLN A 23 11.978 -1.854 0.176 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.951 -3.797 1.918 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.544 -4.858 1.800 1.00 0.00 H new ATOM 422 N VAL A 24 12.361 2.002 -0.006 1.00 0.00 N ATOM 423 CA VAL A 24 13.367 2.367 -1.057 1.00 0.00 C ATOM 424 C VAL A 24 14.272 3.524 -0.588 1.00 0.00 C ATOM 425 O VAL A 24 15.086 4.017 -1.347 1.00 0.00 O ATOM 426 CB VAL A 24 12.561 2.765 -2.309 1.00 0.00 C ATOM 427 CG1 VAL A 24 11.664 1.603 -2.752 1.00 0.00 C ATOM 428 CG2 VAL A 24 11.685 3.997 -2.027 1.00 0.00 C ATOM 0 H VAL A 24 11.607 2.678 0.116 1.00 0.00 H new ATOM 0 HA VAL A 24 14.031 1.529 -1.268 1.00 0.00 H new ATOM 0 HB VAL A 24 13.269 3.006 -3.102 1.00 0.00 H new ATOM 0 HG11 VAL A 24 11.100 1.896 -3.637 1.00 0.00 H new ATOM 0 HG12 VAL A 24 12.281 0.736 -2.986 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.973 1.350 -1.948 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.126 4.259 -2.925 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.989 3.771 -1.219 1.00 0.00 H new ATOM 0 HG23 VAL A 24 12.319 4.835 -1.737 1.00 0.00 H new ATOM 438 N TRP A 25 14.140 3.954 0.646 1.00 0.00 N ATOM 439 CA TRP A 25 14.984 5.071 1.174 1.00 0.00 C ATOM 440 C TRP A 25 15.575 4.672 2.538 1.00 0.00 C ATOM 441 O TRP A 25 15.551 5.438 3.485 1.00 0.00 O ATOM 442 CB TRP A 25 14.024 6.262 1.297 1.00 0.00 C ATOM 443 CG TRP A 25 14.754 7.531 0.987 1.00 0.00 C ATOM 444 CD1 TRP A 25 15.061 7.966 -0.258 1.00 0.00 C ATOM 445 CD2 TRP A 25 15.272 8.532 1.910 1.00 0.00 C ATOM 446 NE1 TRP A 25 15.735 9.168 -0.157 1.00 0.00 N ATOM 447 CE2 TRP A 25 15.889 9.560 1.157 1.00 0.00 C ATOM 448 CE3 TRP A 25 15.268 8.649 3.311 1.00 0.00 C ATOM 449 CZ2 TRP A 25 16.482 10.663 1.775 1.00 0.00 C ATOM 450 CZ3 TRP A 25 15.861 9.756 3.935 1.00 0.00 C ATOM 451 CH2 TRP A 25 16.466 10.761 3.170 1.00 0.00 C ATOM 0 H TRP A 25 13.474 3.572 1.317 1.00 0.00 H new ATOM 0 HA TRP A 25 15.830 5.312 0.530 1.00 0.00 H new ATOM 0 HB2 TRP A 25 13.185 6.137 0.613 1.00 0.00 H new ATOM 0 HB3 TRP A 25 13.610 6.306 2.304 1.00 0.00 H new ATOM 0 HD1 TRP A 25 14.819 7.457 -1.179 1.00 0.00 H new ATOM 0 HE1 TRP A 25 16.077 9.701 -0.957 1.00 0.00 H new ATOM 0 HE3 TRP A 25 14.805 7.880 3.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 16.949 11.434 1.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 15.851 9.834 5.012 1.00 0.00 H new ATOM 0 HH2 TRP A 25 16.920 11.611 3.657 1.00 0.00 H new ATOM 462 N ILE A 26 16.102 3.473 2.634 1.00 0.00 N ATOM 463 CA ILE A 26 16.702 2.990 3.919 1.00 0.00 C ATOM 464 C ILE A 26 18.060 2.322 3.645 1.00 0.00 C ATOM 465 O ILE A 26 18.172 1.525 2.730 1.00 0.00 O ATOM 466 CB ILE A 26 15.704 1.984 4.526 1.00 0.00 C ATOM 467 CG1 ILE A 26 15.144 1.037 3.448 1.00 0.00 C ATOM 468 CG2 ILE A 26 14.543 2.741 5.178 1.00 0.00 C ATOM 469 CD1 ILE A 26 14.565 -0.217 4.107 1.00 0.00 C ATOM 0 H ILE A 26 16.142 2.801 1.867 1.00 0.00 H new ATOM 0 HA ILE A 26 16.880 3.813 4.611 1.00 0.00 H new ATOM 0 HB ILE A 26 16.233 1.390 5.271 1.00 0.00 H new ATOM 0 HG12 ILE A 26 14.371 1.545 2.871 1.00 0.00 H new ATOM 0 HG13 ILE A 26 15.933 0.760 2.749 1.00 0.00 H new ATOM 0 HG21 ILE A 26 13.839 2.028 5.606 1.00 0.00 H new ATOM 0 HG22 ILE A 26 14.928 3.389 5.966 1.00 0.00 H new ATOM 0 HG23 ILE A 26 14.035 3.346 4.427 1.00 0.00 H new ATOM 0 HD11 ILE A 26 14.171 -0.882 3.339 1.00 0.00 H new ATOM 0 HD12 ILE A 26 15.349 -0.730 4.664 1.00 0.00 H new ATOM 0 HD13 ILE A 26 13.763 0.067 4.788 1.00 0.00 H new ATOM 481 N PRO A 27 19.053 2.666 4.441 1.00 0.00 N ATOM 482 CA PRO A 27 20.415 2.084 4.265 1.00 0.00 C ATOM 483 C PRO A 27 20.481 0.643 4.812 1.00 0.00 C ATOM 484 O PRO A 27 20.179 0.417 5.970 1.00 0.00 O ATOM 485 CB PRO A 27 21.310 3.022 5.074 1.00 0.00 C ATOM 486 CG PRO A 27 20.418 3.638 6.101 1.00 0.00 C ATOM 487 CD PRO A 27 19.013 3.618 5.564 1.00 0.00 C ATOM 0 HA PRO A 27 20.712 2.011 3.219 1.00 0.00 H new ATOM 0 HB2 PRO A 27 22.129 2.476 5.542 1.00 0.00 H new ATOM 0 HB3 PRO A 27 21.758 3.784 4.436 1.00 0.00 H new ATOM 0 HG2 PRO A 27 20.476 3.085 7.038 1.00 0.00 H new ATOM 0 HG3 PRO A 27 20.731 4.660 6.314 1.00 0.00 H new ATOM 0 HD2 PRO A 27 18.302 3.300 6.327 1.00 0.00 H new ATOM 0 HD3 PRO A 27 18.702 4.609 5.232 1.00 0.00 H new ATOM 495 N PRO A 28 20.878 -0.289 3.966 1.00 0.00 N ATOM 496 CA PRO A 28 20.983 -1.717 4.387 1.00 0.00 C ATOM 497 C PRO A 28 22.243 -1.931 5.244 1.00 0.00 C ATOM 498 O PRO A 28 23.348 -1.670 4.803 1.00 0.00 O ATOM 499 CB PRO A 28 21.069 -2.477 3.064 1.00 0.00 C ATOM 500 CG PRO A 28 21.621 -1.498 2.080 1.00 0.00 C ATOM 501 CD PRO A 28 21.259 -0.116 2.554 1.00 0.00 C ATOM 0 HA PRO A 28 20.146 -2.050 5.001 1.00 0.00 H new ATOM 0 HB2 PRO A 28 21.715 -3.350 3.154 1.00 0.00 H new ATOM 0 HB3 PRO A 28 20.088 -2.836 2.753 1.00 0.00 H new ATOM 0 HG2 PRO A 28 22.703 -1.604 2.002 1.00 0.00 H new ATOM 0 HG3 PRO A 28 21.210 -1.681 1.087 1.00 0.00 H new ATOM 0 HD2 PRO A 28 22.100 0.570 2.453 1.00 0.00 H new ATOM 0 HD3 PRO A 28 20.437 0.299 1.971 1.00 0.00 H new ATOM 509 N LEU A 29 22.069 -2.399 6.465 1.00 0.00 N ATOM 510 CA LEU A 29 23.225 -2.641 7.395 1.00 0.00 C ATOM 511 C LEU A 29 23.992 -1.328 7.648 1.00 0.00 C ATOM 512 O LEU A 29 25.200 -1.259 7.501 1.00 0.00 O ATOM 513 CB LEU A 29 24.106 -3.698 6.712 1.00 0.00 C ATOM 514 CG LEU A 29 24.951 -4.430 7.762 1.00 0.00 C ATOM 515 CD1 LEU A 29 24.163 -5.613 8.333 1.00 0.00 C ATOM 516 CD2 LEU A 29 26.236 -4.942 7.107 1.00 0.00 C ATOM 0 H LEU A 29 21.157 -2.627 6.861 1.00 0.00 H new ATOM 0 HA LEU A 29 22.897 -2.994 8.373 1.00 0.00 H new ATOM 0 HB2 LEU A 29 23.482 -4.411 6.173 1.00 0.00 H new ATOM 0 HB3 LEU A 29 24.755 -3.223 5.977 1.00 0.00 H new ATOM 0 HG LEU A 29 25.198 -3.742 8.571 1.00 0.00 H new ATOM 0 HD11 LEU A 29 24.769 -6.128 9.078 1.00 0.00 H new ATOM 0 HD12 LEU A 29 23.247 -5.249 8.799 1.00 0.00 H new ATOM 0 HD13 LEU A 29 23.911 -6.304 7.529 1.00 0.00 H new ATOM 0 HD21 LEU A 29 26.840 -5.463 7.850 1.00 0.00 H new ATOM 0 HD22 LEU A 29 25.984 -5.628 6.298 1.00 0.00 H new ATOM 0 HD23 LEU A 29 26.800 -4.100 6.706 1.00 0.00 H new ATOM 528 N ASN A 30 23.280 -0.292 8.032 1.00 0.00 N ATOM 529 CA ASN A 30 23.920 1.039 8.310 1.00 0.00 C ATOM 530 C ASN A 30 24.738 1.002 9.615 1.00 0.00 C ATOM 531 O ASN A 30 25.693 1.741 9.764 1.00 0.00 O ATOM 532 CB ASN A 30 22.756 2.033 8.426 1.00 0.00 C ATOM 533 CG ASN A 30 23.194 3.435 7.978 1.00 0.00 C ATOM 534 OD1 ASN A 30 23.919 3.584 7.013 1.00 0.00 O ATOM 535 ND2 ASN A 30 22.777 4.482 8.637 1.00 0.00 N ATOM 0 H ASN A 30 22.269 -0.312 8.167 1.00 0.00 H new ATOM 0 HA ASN A 30 24.618 1.319 7.521 1.00 0.00 H new ATOM 0 HB2 ASN A 30 21.920 1.695 7.814 1.00 0.00 H new ATOM 0 HB3 ASN A 30 22.403 2.069 9.457 1.00 0.00 H new ATOM 0 HD21 ASN A 30 23.059 5.416 8.341 1.00 0.00 H new ATOM 0 HD22 ASN A 30 22.169 4.366 9.447 1.00 0.00 H new ATOM 542 N VAL A 31 24.373 0.151 10.550 1.00 0.00 N ATOM 543 CA VAL A 31 25.125 0.056 11.847 1.00 0.00 C ATOM 544 C VAL A 31 25.772 -1.332 11.986 1.00 0.00 C ATOM 545 O VAL A 31 25.723 -2.143 11.076 1.00 0.00 O ATOM 546 CB VAL A 31 24.097 0.298 12.969 1.00 0.00 C ATOM 547 CG1 VAL A 31 23.573 1.734 12.901 1.00 0.00 C ATOM 548 CG2 VAL A 31 22.916 -0.675 12.849 1.00 0.00 C ATOM 0 H VAL A 31 23.581 -0.486 10.469 1.00 0.00 H new ATOM 0 HA VAL A 31 25.929 0.790 11.895 1.00 0.00 H new ATOM 0 HB VAL A 31 24.596 0.132 13.924 1.00 0.00 H new ATOM 0 HG11 VAL A 31 22.847 1.895 13.698 1.00 0.00 H new ATOM 0 HG12 VAL A 31 24.403 2.430 13.020 1.00 0.00 H new ATOM 0 HG13 VAL A 31 23.095 1.902 11.936 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.204 -0.484 13.652 1.00 0.00 H new ATOM 0 HG22 VAL A 31 22.424 -0.533 11.887 1.00 0.00 H new ATOM 0 HG23 VAL A 31 23.280 -1.700 12.923 1.00 0.00 H new ATOM 558 N ARG A 32 26.373 -1.608 13.120 1.00 0.00 N ATOM 559 CA ARG A 32 27.024 -2.941 13.334 1.00 0.00 C ATOM 560 C ARG A 32 25.998 -3.951 13.873 1.00 0.00 C ATOM 561 O ARG A 32 26.001 -5.100 13.470 1.00 0.00 O ATOM 562 CB ARG A 32 28.149 -2.708 14.351 1.00 0.00 C ATOM 563 CG ARG A 32 29.421 -2.250 13.630 1.00 0.00 C ATOM 564 CD ARG A 32 30.117 -3.453 12.977 1.00 0.00 C ATOM 565 NE ARG A 32 30.466 -3.010 11.595 1.00 0.00 N ATOM 566 CZ ARG A 32 31.666 -3.222 11.120 1.00 0.00 C ATOM 567 NH1 ARG A 32 32.632 -2.384 11.399 1.00 0.00 N ATOM 568 NH2 ARG A 32 31.889 -4.271 10.370 1.00 0.00 N ATOM 0 H ARG A 32 26.441 -0.965 13.909 1.00 0.00 H new ATOM 0 HA ARG A 32 27.418 -3.351 12.404 1.00 0.00 H new ATOM 0 HB2 ARG A 32 27.843 -1.956 15.078 1.00 0.00 H new ATOM 0 HB3 ARG A 32 28.346 -3.626 14.905 1.00 0.00 H new ATOM 0 HG2 ARG A 32 29.172 -1.508 12.872 1.00 0.00 H new ATOM 0 HG3 ARG A 32 30.096 -1.769 14.337 1.00 0.00 H new ATOM 0 HD2 ARG A 32 31.009 -3.740 13.534 1.00 0.00 H new ATOM 0 HD3 ARG A 32 29.460 -4.323 12.956 1.00 0.00 H new ATOM 0 HE ARG A 32 29.767 -2.541 11.020 1.00 0.00 H new ATOM 0 HH11 ARG A 32 32.447 -1.570 11.985 1.00 0.00 H new ATOM 0 HH12 ARG A 32 33.569 -2.545 11.031 1.00 0.00 H new ATOM 0 HH21 ARG A 32 31.129 -4.918 10.159 1.00 0.00 H new ATOM 0 HH22 ARG A 32 32.823 -4.442 9.997 1.00 0.00 H new ATOM 582 N GLY A 33 25.134 -3.533 14.772 1.00 0.00 N ATOM 583 CA GLY A 33 24.106 -4.458 15.340 1.00 0.00 C ATOM 584 C GLY A 33 22.725 -3.807 15.244 1.00 0.00 C ATOM 585 O GLY A 33 22.159 -3.510 16.284 1.00 0.00 O ATOM 586 OXT GLY A 33 22.256 -3.615 14.134 1.00 0.00 O ATOM 0 H GLY A 33 25.100 -2.581 15.137 1.00 0.00 H new ATOM 0 HA2 GLY A 33 24.113 -5.403 14.797 1.00 0.00 H new ATOM 0 HA3 GLY A 33 24.341 -4.686 16.380 1.00 0.00 H new TER 590 GLY A 33