USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 375 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 Set 1.1: A 43 LYS NZ :NH3+ -174:sc= 0 (180deg=0) USER MOD Set 1.2: A 48 LYS NZ :NH3+ 149:sc= -0.0785 (180deg=-0.477) USER MOD Single : A 1 ALA N :NH3+ 173:sc= 0 (180deg=-0.0402) USER MOD Single : A 8 LYS NZ :NH3+ 162:sc= 0.307 (180deg=0.206) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -5.08 K(o=-5.1,f=-11!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -23:sc= 0.167 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 167:sc= -2.97! (180deg=-3.18!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -98:sc= -0.247! USER MOD Single : A 47 SER OG : rot 180:sc= 0.106 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.013 8.861 -10.427 1.00 0.00 N ATOM 2 CA ALA A 1 -3.602 9.977 -9.528 1.00 0.00 C ATOM 3 C ALA A 1 -2.468 9.507 -8.614 1.00 0.00 C ATOM 4 O ALA A 1 -2.448 9.796 -7.434 1.00 0.00 O ATOM 5 CB ALA A 1 -4.796 10.412 -8.676 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.859 9.141 -10.964 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.240 8.645 -11.088 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.228 8.018 -9.858 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.258 10.819 -10.129 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.496 11.228 -8.019 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.604 10.748 -9.326 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.140 9.570 -8.075 1.00 0.00 H new ATOM 13 N GLU A 2 -1.523 8.783 -9.149 1.00 0.00 N ATOM 14 CA GLU A 2 -0.392 8.295 -8.309 1.00 0.00 C ATOM 15 C GLU A 2 0.679 7.672 -9.207 1.00 0.00 C ATOM 16 O GLU A 2 0.540 7.625 -10.413 1.00 0.00 O ATOM 17 CB GLU A 2 -0.909 7.245 -7.324 1.00 0.00 C ATOM 18 CG GLU A 2 -0.482 7.622 -5.904 1.00 0.00 C ATOM 19 CD GLU A 2 -0.641 6.411 -4.984 1.00 0.00 C ATOM 20 OE1 GLU A 2 -0.516 5.300 -5.473 1.00 0.00 O ATOM 21 OE2 GLU A 2 -0.886 6.614 -3.806 1.00 0.00 O ATOM 0 H GLU A 2 -1.485 8.508 -10.131 1.00 0.00 H new ATOM 0 HA GLU A 2 0.040 9.130 -7.757 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -1.995 7.180 -7.383 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.516 6.262 -7.584 1.00 0.00 H new ATOM 0 HG2 GLU A 2 0.554 7.960 -5.902 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.088 8.451 -5.539 1.00 0.00 H new ATOM 28 N GLY A 3 1.751 7.196 -8.631 1.00 0.00 N ATOM 29 CA GLY A 3 2.830 6.581 -9.459 1.00 0.00 C ATOM 30 C GLY A 3 3.083 5.141 -9.004 1.00 0.00 C ATOM 31 O GLY A 3 3.702 4.361 -9.701 1.00 0.00 O ATOM 0 H GLY A 3 1.926 7.206 -7.626 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.545 6.594 -10.511 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.746 7.165 -9.370 1.00 0.00 H new ATOM 35 N ASP A 4 2.615 4.779 -7.841 1.00 0.00 N ATOM 36 CA ASP A 4 2.838 3.389 -7.351 1.00 0.00 C ATOM 37 C ASP A 4 4.314 3.023 -7.519 1.00 0.00 C ATOM 38 O ASP A 4 4.728 2.528 -8.549 1.00 0.00 O ATOM 39 CB ASP A 4 1.976 2.417 -8.160 1.00 0.00 C ATOM 40 CG ASP A 4 1.094 1.606 -7.209 1.00 0.00 C ATOM 41 OD1 ASP A 4 1.594 1.193 -6.176 1.00 0.00 O ATOM 42 OD2 ASP A 4 -0.067 1.413 -7.530 1.00 0.00 O ATOM 0 H ASP A 4 2.089 5.384 -7.210 1.00 0.00 H new ATOM 0 HA ASP A 4 2.564 3.326 -6.298 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.356 2.967 -8.868 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.611 1.750 -8.743 1.00 0.00 H new ATOM 47 N ASP A 5 5.113 3.268 -6.516 1.00 0.00 N ATOM 48 CA ASP A 5 6.564 2.940 -6.619 1.00 0.00 C ATOM 49 C ASP A 5 6.732 1.471 -7.036 1.00 0.00 C ATOM 50 O ASP A 5 5.977 0.619 -6.610 1.00 0.00 O ATOM 51 CB ASP A 5 7.231 3.160 -5.259 1.00 0.00 C ATOM 52 CG ASP A 5 6.898 4.563 -4.748 1.00 0.00 C ATOM 53 OD1 ASP A 5 5.857 4.715 -4.129 1.00 0.00 O ATOM 54 OD2 ASP A 5 7.688 5.463 -4.984 1.00 0.00 O ATOM 0 H ASP A 5 4.824 3.681 -5.629 1.00 0.00 H new ATOM 0 HA ASP A 5 7.029 3.584 -7.365 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.885 2.411 -4.547 1.00 0.00 H new ATOM 0 HB3 ASP A 5 8.311 3.041 -5.348 1.00 0.00 H new ATOM 59 N PRO A 6 7.728 1.220 -7.858 1.00 0.00 N ATOM 60 CA PRO A 6 8.022 -0.128 -8.342 1.00 0.00 C ATOM 61 C PRO A 6 8.792 -0.914 -7.275 1.00 0.00 C ATOM 62 O PRO A 6 8.673 -2.119 -7.169 1.00 0.00 O ATOM 63 CB PRO A 6 8.893 0.109 -9.579 1.00 0.00 C ATOM 64 CG PRO A 6 9.515 1.526 -9.403 1.00 0.00 C ATOM 65 CD PRO A 6 8.633 2.262 -8.367 1.00 0.00 C ATOM 0 HA PRO A 6 7.127 -0.708 -8.568 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.670 -0.651 -9.660 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.298 0.055 -10.491 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.546 1.458 -9.057 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.532 2.064 -10.351 1.00 0.00 H new ATOM 0 HD2 PRO A 6 9.234 2.693 -7.567 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.079 3.081 -8.826 1.00 0.00 H new ATOM 73 N ALA A 7 9.578 -0.237 -6.483 1.00 0.00 N ATOM 74 CA ALA A 7 10.353 -0.938 -5.423 1.00 0.00 C ATOM 75 C ALA A 7 9.413 -1.326 -4.278 1.00 0.00 C ATOM 76 O ALA A 7 9.814 -1.963 -3.323 1.00 0.00 O ATOM 77 CB ALA A 7 11.446 -0.007 -4.892 1.00 0.00 C ATOM 0 H ALA A 7 9.716 0.773 -6.525 1.00 0.00 H new ATOM 0 HA ALA A 7 10.810 -1.836 -5.839 1.00 0.00 H new ATOM 0 HB1 ALA A 7 12.014 -0.519 -4.116 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.114 0.272 -5.707 1.00 0.00 H new ATOM 0 HB3 ALA A 7 10.989 0.890 -4.475 1.00 0.00 H new ATOM 83 N LYS A 8 8.166 -0.948 -4.364 1.00 0.00 N ATOM 84 CA LYS A 8 7.207 -1.297 -3.280 1.00 0.00 C ATOM 85 C LYS A 8 7.411 -2.757 -2.870 1.00 0.00 C ATOM 86 O LYS A 8 7.137 -3.142 -1.752 1.00 0.00 O ATOM 87 CB LYS A 8 5.776 -1.103 -3.785 1.00 0.00 C ATOM 88 CG LYS A 8 5.102 0.017 -2.992 1.00 0.00 C ATOM 89 CD LYS A 8 4.158 0.797 -3.909 1.00 0.00 C ATOM 90 CE LYS A 8 3.228 1.665 -3.063 1.00 0.00 C ATOM 91 NZ LYS A 8 3.953 2.894 -2.629 1.00 0.00 N ATOM 0 H LYS A 8 7.771 -0.413 -5.138 1.00 0.00 H new ATOM 0 HA LYS A 8 7.379 -0.651 -2.419 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.784 -0.857 -4.847 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.212 -2.030 -3.677 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.547 -0.401 -2.152 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.855 0.685 -2.575 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.732 1.421 -4.594 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.574 0.108 -4.519 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.343 1.936 -3.638 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.884 1.107 -2.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.266 3.614 -2.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.584 2.663 -1.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.515 3.264 -3.422 1.00 0.00 H new ATOM 105 N ALA A 9 7.890 -3.573 -3.769 1.00 0.00 N ATOM 106 CA ALA A 9 8.111 -5.008 -3.429 1.00 0.00 C ATOM 107 C ALA A 9 8.934 -5.109 -2.144 1.00 0.00 C ATOM 108 O ALA A 9 8.427 -5.460 -1.096 1.00 0.00 O ATOM 109 CB ALA A 9 8.864 -5.695 -4.569 1.00 0.00 C ATOM 0 H ALA A 9 8.138 -3.309 -4.723 1.00 0.00 H new ATOM 0 HA ALA A 9 7.147 -5.496 -3.284 1.00 0.00 H new ATOM 0 HB1 ALA A 9 9.025 -6.744 -4.319 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.278 -5.626 -5.486 1.00 0.00 H new ATOM 0 HB3 ALA A 9 9.827 -5.205 -4.716 1.00 0.00 H new ATOM 115 N ALA A 10 10.202 -4.806 -2.215 1.00 0.00 N ATOM 116 CA ALA A 10 11.053 -4.887 -0.996 1.00 0.00 C ATOM 117 C ALA A 10 10.443 -4.026 0.108 1.00 0.00 C ATOM 118 O ALA A 10 10.414 -4.415 1.252 1.00 0.00 O ATOM 119 CB ALA A 10 12.461 -4.385 -1.317 1.00 0.00 C ATOM 0 H ALA A 10 10.683 -4.507 -3.063 1.00 0.00 H new ATOM 0 HA ALA A 10 11.108 -5.923 -0.661 1.00 0.00 H new ATOM 0 HB1 ALA A 10 13.081 -4.445 -0.423 1.00 0.00 H new ATOM 0 HB2 ALA A 10 12.897 -5.001 -2.103 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.410 -3.350 -1.654 1.00 0.00 H new ATOM 125 N PHE A 11 9.949 -2.858 -0.226 1.00 0.00 N ATOM 126 CA PHE A 11 9.336 -1.981 0.819 1.00 0.00 C ATOM 127 C PHE A 11 8.512 -2.843 1.772 1.00 0.00 C ATOM 128 O PHE A 11 8.633 -2.745 2.978 1.00 0.00 O ATOM 129 CB PHE A 11 8.431 -0.941 0.153 1.00 0.00 C ATOM 130 CG PHE A 11 9.086 0.417 0.238 1.00 0.00 C ATOM 131 CD1 PHE A 11 9.149 1.087 1.465 1.00 0.00 C ATOM 132 CD2 PHE A 11 9.632 1.004 -0.909 1.00 0.00 C ATOM 133 CE1 PHE A 11 9.759 2.345 1.545 1.00 0.00 C ATOM 134 CE2 PHE A 11 10.243 2.262 -0.829 1.00 0.00 C ATOM 135 CZ PHE A 11 10.306 2.932 0.398 1.00 0.00 C ATOM 0 H PHE A 11 9.944 -2.476 -1.172 1.00 0.00 H new ATOM 0 HA PHE A 11 10.121 -1.467 1.374 1.00 0.00 H new ATOM 0 HB2 PHE A 11 8.256 -1.208 -0.889 1.00 0.00 H new ATOM 0 HB3 PHE A 11 7.458 -0.920 0.645 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.727 0.634 2.350 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.582 0.487 -1.856 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.807 2.862 2.492 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.665 2.715 -1.714 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.777 3.902 0.460 1.00 0.00 H new ATOM 145 N ASP A 12 7.692 -3.707 1.238 1.00 0.00 N ATOM 146 CA ASP A 12 6.877 -4.592 2.109 1.00 0.00 C ATOM 147 C ASP A 12 7.801 -5.597 2.794 1.00 0.00 C ATOM 148 O ASP A 12 7.651 -5.903 3.960 1.00 0.00 O ATOM 149 CB ASP A 12 5.846 -5.340 1.260 1.00 0.00 C ATOM 150 CG ASP A 12 5.092 -4.345 0.378 1.00 0.00 C ATOM 151 OD1 ASP A 12 4.668 -3.327 0.897 1.00 0.00 O ATOM 152 OD2 ASP A 12 4.952 -4.619 -0.803 1.00 0.00 O ATOM 0 H ASP A 12 7.553 -3.836 0.236 1.00 0.00 H new ATOM 0 HA ASP A 12 6.357 -3.996 2.859 1.00 0.00 H new ATOM 0 HB2 ASP A 12 6.343 -6.087 0.641 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.147 -5.873 1.904 1.00 0.00 H new ATOM 157 N SER A 13 8.766 -6.108 2.076 1.00 0.00 N ATOM 158 CA SER A 13 9.709 -7.087 2.683 1.00 0.00 C ATOM 159 C SER A 13 10.589 -6.368 3.710 1.00 0.00 C ATOM 160 O SER A 13 10.374 -6.470 4.902 1.00 0.00 O ATOM 161 CB SER A 13 10.588 -7.692 1.589 1.00 0.00 C ATOM 162 OG SER A 13 10.284 -9.075 1.453 1.00 0.00 O ATOM 0 H SER A 13 8.940 -5.888 1.095 1.00 0.00 H new ATOM 0 HA SER A 13 9.148 -7.881 3.175 1.00 0.00 H new ATOM 0 HB2 SER A 13 10.419 -7.176 0.644 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.641 -7.562 1.839 1.00 0.00 H new ATOM 0 HG SER A 13 10.845 -9.466 0.751 1.00 0.00 H new ATOM 168 N LEU A 14 11.580 -5.642 3.254 1.00 0.00 N ATOM 169 CA LEU A 14 12.478 -4.913 4.200 1.00 0.00 C ATOM 170 C LEU A 14 11.659 -4.305 5.346 1.00 0.00 C ATOM 171 O LEU A 14 12.158 -4.115 6.438 1.00 0.00 O ATOM 172 CB LEU A 14 13.207 -3.796 3.453 1.00 0.00 C ATOM 173 CG LEU A 14 12.185 -2.862 2.806 1.00 0.00 C ATOM 174 CD1 LEU A 14 12.163 -1.528 3.556 1.00 0.00 C ATOM 175 CD2 LEU A 14 12.574 -2.623 1.345 1.00 0.00 C ATOM 0 H LEU A 14 11.805 -5.523 2.266 1.00 0.00 H new ATOM 0 HA LEU A 14 13.202 -5.616 4.612 1.00 0.00 H new ATOM 0 HB2 LEU A 14 13.841 -3.237 4.142 1.00 0.00 H new ATOM 0 HB3 LEU A 14 13.861 -4.220 2.691 1.00 0.00 H new ATOM 0 HG LEU A 14 11.195 -3.316 2.851 1.00 0.00 H new ATOM 0 HD11 LEU A 14 11.434 -0.863 3.094 1.00 0.00 H new ATOM 0 HD12 LEU A 14 11.889 -1.700 4.597 1.00 0.00 H new ATOM 0 HD13 LEU A 14 13.151 -1.070 3.512 1.00 0.00 H new ATOM 0 HD21 LEU A 14 11.848 -1.957 0.879 1.00 0.00 H new ATOM 0 HD22 LEU A 14 13.563 -2.168 1.302 1.00 0.00 H new ATOM 0 HD23 LEU A 14 12.588 -3.574 0.812 1.00 0.00 H new ATOM 187 N GLN A 15 10.406 -4.004 5.116 1.00 0.00 N ATOM 188 CA GLN A 15 9.583 -3.424 6.196 1.00 0.00 C ATOM 189 C GLN A 15 9.434 -4.461 7.289 1.00 0.00 C ATOM 190 O GLN A 15 9.910 -4.282 8.384 1.00 0.00 O ATOM 191 CB GLN A 15 8.202 -3.050 5.654 1.00 0.00 C ATOM 192 CG GLN A 15 8.174 -1.559 5.308 1.00 0.00 C ATOM 193 CD GLN A 15 7.884 -0.745 6.572 1.00 0.00 C ATOM 194 OE1 GLN A 15 8.479 -0.974 7.607 1.00 0.00 O ATOM 195 NE2 GLN A 15 6.988 0.203 6.531 1.00 0.00 N ATOM 0 H GLN A 15 9.927 -4.138 4.226 1.00 0.00 H new ATOM 0 HA GLN A 15 10.061 -2.526 6.588 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.974 -3.644 4.769 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.436 -3.276 6.395 1.00 0.00 H new ATOM 0 HG2 GLN A 15 9.130 -1.257 4.880 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.411 -1.364 4.555 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.489 0.395 5.663 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.787 0.751 7.367 1.00 0.00 H new ATOM 204 N ALA A 16 8.784 -5.562 6.988 1.00 0.00 N ATOM 205 CA ALA A 16 8.600 -6.637 8.009 1.00 0.00 C ATOM 206 C ALA A 16 9.932 -7.003 8.628 1.00 0.00 C ATOM 207 O ALA A 16 10.002 -7.576 9.697 1.00 0.00 O ATOM 208 CB ALA A 16 7.982 -7.872 7.349 1.00 0.00 C ATOM 0 H ALA A 16 8.373 -5.760 6.076 1.00 0.00 H new ATOM 0 HA ALA A 16 7.935 -6.272 8.792 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.849 -8.655 8.095 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.014 -7.610 6.921 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.642 -8.232 6.560 1.00 0.00 H new ATOM 214 N SER A 17 10.979 -6.671 7.978 1.00 0.00 N ATOM 215 CA SER A 17 12.332 -6.982 8.520 1.00 0.00 C ATOM 216 C SER A 17 12.740 -5.922 9.553 1.00 0.00 C ATOM 217 O SER A 17 13.907 -5.746 9.844 1.00 0.00 O ATOM 218 CB SER A 17 13.348 -6.996 7.379 1.00 0.00 C ATOM 219 OG SER A 17 14.429 -7.857 7.722 1.00 0.00 O ATOM 0 H SER A 17 10.975 -6.189 7.079 1.00 0.00 H new ATOM 0 HA SER A 17 12.307 -7.960 9.001 1.00 0.00 H new ATOM 0 HB2 SER A 17 12.874 -7.337 6.459 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.717 -5.987 7.192 1.00 0.00 H new ATOM 0 HG SER A 17 15.082 -7.869 6.991 1.00 0.00 H new ATOM 225 N ALA A 18 11.795 -5.214 10.108 1.00 0.00 N ATOM 226 CA ALA A 18 12.140 -4.171 11.114 1.00 0.00 C ATOM 227 C ALA A 18 13.113 -3.172 10.489 1.00 0.00 C ATOM 228 O ALA A 18 14.262 -3.088 10.874 1.00 0.00 O ATOM 229 CB ALA A 18 12.797 -4.829 12.328 1.00 0.00 C ATOM 0 H ALA A 18 10.800 -5.313 9.908 1.00 0.00 H new ATOM 0 HA ALA A 18 11.234 -3.654 11.429 1.00 0.00 H new ATOM 0 HB1 ALA A 18 13.049 -4.065 13.064 1.00 0.00 H new ATOM 0 HB2 ALA A 18 12.106 -5.546 12.772 1.00 0.00 H new ATOM 0 HB3 ALA A 18 13.705 -5.345 12.015 1.00 0.00 H new ATOM 235 N THR A 19 12.666 -2.417 9.523 1.00 0.00 N ATOM 236 CA THR A 19 13.577 -1.428 8.873 1.00 0.00 C ATOM 237 C THR A 19 13.249 -0.014 9.365 1.00 0.00 C ATOM 238 O THR A 19 14.011 0.912 9.167 1.00 0.00 O ATOM 239 CB THR A 19 13.405 -1.493 7.351 1.00 0.00 C ATOM 240 OG1 THR A 19 14.307 -0.583 6.735 1.00 0.00 O ATOM 241 CG2 THR A 19 11.970 -1.122 6.978 1.00 0.00 C ATOM 0 H THR A 19 11.715 -2.440 9.156 1.00 0.00 H new ATOM 0 HA THR A 19 14.608 -1.668 9.133 1.00 0.00 H new ATOM 0 HB THR A 19 13.615 -2.505 7.006 1.00 0.00 H new ATOM 0 HG1 THR A 19 14.551 0.119 7.374 1.00 0.00 H new ATOM 0 HG21 THR A 19 11.852 -1.169 5.895 1.00 0.00 H new ATOM 0 HG22 THR A 19 11.279 -1.821 7.449 1.00 0.00 H new ATOM 0 HG23 THR A 19 11.754 -0.111 7.323 1.00 0.00 H new ATOM 249 N GLU A 20 12.125 0.161 10.003 1.00 0.00 N ATOM 250 CA GLU A 20 11.756 1.522 10.504 1.00 0.00 C ATOM 251 C GLU A 20 11.117 1.403 11.856 1.00 0.00 C ATOM 252 O GLU A 20 11.456 2.093 12.796 1.00 0.00 O ATOM 253 CB GLU A 20 10.759 2.192 9.542 1.00 0.00 C ATOM 254 CG GLU A 20 10.098 1.140 8.647 1.00 0.00 C ATOM 255 CD GLU A 20 9.228 1.837 7.600 1.00 0.00 C ATOM 256 OE1 GLU A 20 8.182 2.344 7.970 1.00 0.00 O ATOM 257 OE2 GLU A 20 9.623 1.853 6.446 1.00 0.00 O ATOM 0 H GLU A 20 11.446 -0.574 10.200 1.00 0.00 H new ATOM 0 HA GLU A 20 12.660 2.127 10.568 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.998 2.727 10.110 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.275 2.930 8.928 1.00 0.00 H new ATOM 0 HG2 GLU A 20 10.860 0.533 8.157 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.490 0.464 9.249 1.00 0.00 H new ATOM 264 N TYR A 21 10.204 0.544 11.944 1.00 0.00 N ATOM 265 CA TYR A 21 9.474 0.322 13.218 1.00 0.00 C ATOM 266 C TYR A 21 8.343 -0.657 12.962 1.00 0.00 C ATOM 267 O TYR A 21 7.976 -1.438 13.817 1.00 0.00 O ATOM 268 CB TYR A 21 8.891 1.647 13.717 1.00 0.00 C ATOM 269 CG TYR A 21 7.895 2.168 12.708 1.00 0.00 C ATOM 270 CD1 TYR A 21 6.588 1.665 12.690 1.00 0.00 C ATOM 271 CD2 TYR A 21 8.278 3.153 11.790 1.00 0.00 C ATOM 272 CE1 TYR A 21 5.665 2.147 11.754 1.00 0.00 C ATOM 273 CE2 TYR A 21 7.355 3.636 10.855 1.00 0.00 C ATOM 274 CZ TYR A 21 6.048 3.133 10.836 1.00 0.00 C ATOM 275 OH TYR A 21 5.138 3.608 9.913 1.00 0.00 O ATOM 0 H TYR A 21 9.901 -0.050 11.172 1.00 0.00 H new ATOM 0 HA TYR A 21 10.155 -0.075 13.970 1.00 0.00 H new ATOM 0 HB2 TYR A 21 8.406 1.503 14.682 1.00 0.00 H new ATOM 0 HB3 TYR A 21 9.689 2.375 13.866 1.00 0.00 H new ATOM 0 HD1 TYR A 21 6.292 0.905 13.398 1.00 0.00 H new ATOM 0 HD2 TYR A 21 9.286 3.540 11.803 1.00 0.00 H new ATOM 0 HE1 TYR A 21 4.657 1.758 11.740 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.651 4.397 10.148 1.00 0.00 H new ATOM 0 HH TYR A 21 5.566 4.289 9.353 1.00 0.00 H new ATOM 285 N ILE A 22 7.780 -0.625 11.784 1.00 0.00 N ATOM 286 CA ILE A 22 6.670 -1.562 11.480 1.00 0.00 C ATOM 287 C ILE A 22 7.214 -2.758 10.723 1.00 0.00 C ATOM 288 O ILE A 22 6.934 -2.966 9.560 1.00 0.00 O ATOM 289 CB ILE A 22 5.585 -0.837 10.663 1.00 0.00 C ATOM 290 CG1 ILE A 22 4.700 -1.808 9.918 1.00 0.00 C ATOM 291 CG2 ILE A 22 6.217 0.036 9.651 1.00 0.00 C ATOM 292 CD1 ILE A 22 3.349 -1.135 9.689 1.00 0.00 C ATOM 0 H ILE A 22 8.041 0.006 11.026 1.00 0.00 H new ATOM 0 HA ILE A 22 6.218 -1.914 12.407 1.00 0.00 H new ATOM 0 HB ILE A 22 4.987 -0.264 11.372 1.00 0.00 H new ATOM 0 HG12 ILE A 22 5.154 -2.084 8.966 1.00 0.00 H new ATOM 0 HG13 ILE A 22 4.576 -2.727 10.491 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.444 0.546 9.076 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.845 0.774 10.149 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.828 -0.568 8.980 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.690 -1.816 9.152 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.902 -0.880 10.650 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.489 -0.227 9.102 1.00 0.00 H new ATOM 304 N GLY A 23 7.985 -3.558 11.388 1.00 0.00 N ATOM 305 CA GLY A 23 8.537 -4.754 10.734 1.00 0.00 C ATOM 306 C GLY A 23 7.747 -5.965 11.195 1.00 0.00 C ATOM 307 O GLY A 23 7.989 -7.075 10.766 1.00 0.00 O ATOM 0 H GLY A 23 8.256 -3.431 12.363 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.478 -4.654 9.650 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.591 -4.871 10.987 1.00 0.00 H new ATOM 311 N TYR A 24 6.767 -5.763 12.050 1.00 0.00 N ATOM 312 CA TYR A 24 5.948 -6.913 12.492 1.00 0.00 C ATOM 313 C TYR A 24 5.428 -7.588 11.232 1.00 0.00 C ATOM 314 O TYR A 24 5.049 -8.740 11.259 1.00 0.00 O ATOM 315 CB TYR A 24 4.749 -6.465 13.388 1.00 0.00 C ATOM 316 CG TYR A 24 5.185 -5.465 14.409 1.00 0.00 C ATOM 317 CD1 TYR A 24 6.537 -5.238 14.658 1.00 0.00 C ATOM 318 CD2 TYR A 24 4.212 -4.718 15.074 1.00 0.00 C ATOM 319 CE1 TYR A 24 6.915 -4.264 15.574 1.00 0.00 C ATOM 320 CE2 TYR A 24 4.581 -3.752 15.992 1.00 0.00 C ATOM 321 CZ TYR A 24 5.938 -3.515 16.247 1.00 0.00 C ATOM 322 OH TYR A 24 6.312 -2.548 17.157 1.00 0.00 O ATOM 0 H TYR A 24 6.511 -4.860 12.449 1.00 0.00 H new ATOM 0 HA TYR A 24 6.554 -7.589 13.095 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.966 -6.035 12.764 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.319 -7.334 13.886 1.00 0.00 H new ATOM 0 HD1 TYR A 24 7.288 -5.817 14.141 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.166 -4.895 14.871 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.962 -4.083 15.768 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.825 -3.182 16.511 1.00 0.00 H new ATOM 0 HH TYR A 24 5.512 -2.123 17.531 1.00 0.00 H new ATOM 332 N ALA A 25 5.430 -6.852 10.100 1.00 0.00 N ATOM 333 CA ALA A 25 4.959 -7.430 8.786 1.00 0.00 C ATOM 334 C ALA A 25 3.571 -6.911 8.454 1.00 0.00 C ATOM 335 O ALA A 25 2.846 -7.508 7.684 1.00 0.00 O ATOM 336 CB ALA A 25 4.930 -8.961 8.833 1.00 0.00 C ATOM 0 H ALA A 25 5.740 -5.882 10.049 1.00 0.00 H new ATOM 0 HA ALA A 25 5.662 -7.119 8.014 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.587 -9.348 7.873 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.932 -9.338 9.039 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.250 -9.288 9.620 1.00 0.00 H new ATOM 342 N TRP A 26 3.193 -5.801 9.006 1.00 0.00 N ATOM 343 CA TRP A 26 1.855 -5.252 8.690 1.00 0.00 C ATOM 344 C TRP A 26 2.017 -3.912 8.015 1.00 0.00 C ATOM 345 O TRP A 26 1.105 -3.114 7.925 1.00 0.00 O ATOM 346 CB TRP A 26 1.046 -5.132 9.955 1.00 0.00 C ATOM 347 CG TRP A 26 1.264 -3.817 10.642 1.00 0.00 C ATOM 348 CD1 TRP A 26 0.420 -2.780 10.609 1.00 0.00 C ATOM 349 CD2 TRP A 26 2.371 -3.403 11.462 1.00 0.00 C ATOM 350 NE1 TRP A 26 0.932 -1.771 11.399 1.00 0.00 N ATOM 351 CE2 TRP A 26 2.127 -2.125 11.949 1.00 0.00 C ATOM 352 CE3 TRP A 26 3.535 -4.013 11.832 1.00 0.00 C ATOM 353 CZ2 TRP A 26 3.014 -1.492 12.790 1.00 0.00 C ATOM 354 CZ3 TRP A 26 4.444 -3.362 12.676 1.00 0.00 C ATOM 355 CH2 TRP A 26 4.167 -2.110 13.156 1.00 0.00 C ATOM 0 H TRP A 26 3.750 -5.251 9.660 1.00 0.00 H new ATOM 0 HA TRP A 26 1.324 -5.920 8.012 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -0.012 -5.247 9.720 1.00 0.00 H new ATOM 0 HB3 TRP A 26 1.312 -5.943 10.633 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.507 -2.739 10.057 1.00 0.00 H new ATOM 0 HE1 TRP A 26 0.473 -0.873 11.552 1.00 0.00 H new ATOM 0 HE3 TRP A 26 3.757 -5.006 11.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 2.793 -0.502 13.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 5.368 -3.850 12.949 1.00 0.00 H new ATOM 0 HH2 TRP A 26 4.861 -1.617 13.821 1.00 0.00 H new ATOM 366 N ALA A 27 3.160 -3.674 7.526 1.00 0.00 N ATOM 367 CA ALA A 27 3.409 -2.419 6.829 1.00 0.00 C ATOM 368 C ALA A 27 2.465 -2.378 5.656 1.00 0.00 C ATOM 369 O ALA A 27 1.764 -1.413 5.433 1.00 0.00 O ATOM 370 CB ALA A 27 4.859 -2.370 6.340 1.00 0.00 C ATOM 0 H ALA A 27 3.958 -4.307 7.577 1.00 0.00 H new ATOM 0 HA ALA A 27 3.250 -1.566 7.488 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.036 -1.428 5.820 1.00 0.00 H new ATOM 0 HB2 ALA A 27 5.533 -2.446 7.193 1.00 0.00 H new ATOM 0 HB3 ALA A 27 5.041 -3.201 5.658 1.00 0.00 H new ATOM 376 N MET A 28 2.418 -3.449 4.923 1.00 0.00 N ATOM 377 CA MET A 28 1.515 -3.530 3.788 1.00 0.00 C ATOM 378 C MET A 28 0.106 -3.806 4.311 1.00 0.00 C ATOM 379 O MET A 28 -0.873 -3.618 3.623 1.00 0.00 O ATOM 380 CB MET A 28 1.954 -4.665 2.858 1.00 0.00 C ATOM 381 CG MET A 28 1.623 -6.016 3.500 1.00 0.00 C ATOM 382 SD MET A 28 3.054 -7.117 3.361 1.00 0.00 S ATOM 383 CE MET A 28 3.221 -7.497 5.122 1.00 0.00 C ATOM 0 H MET A 28 2.987 -4.281 5.080 1.00 0.00 H new ATOM 0 HA MET A 28 1.530 -2.594 3.230 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.450 -4.575 1.896 1.00 0.00 H new ATOM 0 HB3 MET A 28 3.024 -4.596 2.664 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.358 -5.877 4.548 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.758 -6.462 3.009 1.00 0.00 H new ATOM 0 HE1 MET A 28 3.899 -8.341 5.249 1.00 0.00 H new ATOM 0 HE2 MET A 28 3.621 -6.628 5.645 1.00 0.00 H new ATOM 0 HE3 MET A 28 2.244 -7.751 5.534 1.00 0.00 H new ATOM 393 N VAL A 29 0.008 -4.257 5.535 1.00 0.00 N ATOM 394 CA VAL A 29 -1.325 -4.553 6.123 1.00 0.00 C ATOM 395 C VAL A 29 -2.179 -3.272 6.115 1.00 0.00 C ATOM 396 O VAL A 29 -3.162 -3.174 5.403 1.00 0.00 O ATOM 397 CB VAL A 29 -1.136 -5.081 7.574 1.00 0.00 C ATOM 398 CG1 VAL A 29 -2.381 -4.774 8.419 1.00 0.00 C ATOM 399 CG2 VAL A 29 -0.922 -6.596 7.530 1.00 0.00 C ATOM 0 H VAL A 29 0.800 -4.433 6.153 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.836 -5.316 5.536 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.272 -4.590 8.022 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.235 -5.149 9.432 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.542 -3.697 8.451 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -3.251 -5.258 7.975 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.789 -6.974 8.544 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.791 -7.073 7.076 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.034 -6.821 6.939 1.00 0.00 H new ATOM 409 N VAL A 30 -1.813 -2.295 6.898 1.00 0.00 N ATOM 410 CA VAL A 30 -2.607 -1.033 6.933 1.00 0.00 C ATOM 411 C VAL A 30 -2.272 -0.170 5.707 1.00 0.00 C ATOM 412 O VAL A 30 -3.149 0.378 5.067 1.00 0.00 O ATOM 413 CB VAL A 30 -2.278 -0.260 8.218 1.00 0.00 C ATOM 414 CG1 VAL A 30 -2.750 1.193 8.088 1.00 0.00 C ATOM 415 CG2 VAL A 30 -2.993 -0.920 9.400 1.00 0.00 C ATOM 0 H VAL A 30 -1.000 -2.315 7.514 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.670 -1.274 6.916 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.200 -0.274 8.381 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.513 1.736 9.003 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.245 1.665 7.245 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.827 1.212 7.923 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.763 -0.375 10.315 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.069 -0.904 9.229 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.657 -1.952 9.498 1.00 0.00 H new ATOM 425 N VAL A 31 -1.016 -0.038 5.377 1.00 0.00 N ATOM 426 CA VAL A 31 -0.645 0.794 4.202 1.00 0.00 C ATOM 427 C VAL A 31 -1.454 0.355 2.982 1.00 0.00 C ATOM 428 O VAL A 31 -2.038 1.166 2.285 1.00 0.00 O ATOM 429 CB VAL A 31 0.841 0.629 3.913 1.00 0.00 C ATOM 430 CG1 VAL A 31 1.206 1.411 2.651 1.00 0.00 C ATOM 431 CG2 VAL A 31 1.651 1.163 5.097 1.00 0.00 C ATOM 0 H VAL A 31 -0.234 -0.470 5.870 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.861 1.840 4.419 1.00 0.00 H new ATOM 0 HB VAL A 31 1.068 -0.427 3.763 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.270 1.293 2.445 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.628 1.032 1.808 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.981 2.467 2.799 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.715 1.046 4.892 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.424 2.219 5.246 1.00 0.00 H new ATOM 0 HG23 VAL A 31 1.391 0.605 5.997 1.00 0.00 H new ATOM 441 N ILE A 32 -1.496 -0.920 2.708 1.00 0.00 N ATOM 442 CA ILE A 32 -2.264 -1.383 1.527 1.00 0.00 C ATOM 443 C ILE A 32 -3.725 -1.090 1.727 1.00 0.00 C ATOM 444 O ILE A 32 -4.337 -0.526 0.896 1.00 0.00 O ATOM 445 CB ILE A 32 -2.055 -2.877 1.303 1.00 0.00 C ATOM 446 CG1 ILE A 32 -2.237 -3.194 -0.185 1.00 0.00 C ATOM 447 CG2 ILE A 32 -3.050 -3.711 2.129 1.00 0.00 C ATOM 448 CD1 ILE A 32 -0.871 -3.462 -0.821 1.00 0.00 C ATOM 0 H ILE A 32 -1.035 -1.653 3.248 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.907 -0.851 0.645 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.046 -3.135 1.624 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.883 -4.063 -0.306 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.727 -2.360 -0.688 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.875 -4.771 1.947 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -2.912 -3.497 3.189 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -4.069 -3.456 1.837 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.000 -3.688 -1.880 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.240 -2.580 -0.712 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.399 -4.310 -0.325 1.00 0.00 H new ATOM 460 N VAL A 33 -4.300 -1.466 2.832 1.00 0.00 N ATOM 461 CA VAL A 33 -5.745 -1.171 3.014 1.00 0.00 C ATOM 462 C VAL A 33 -5.997 0.268 2.606 1.00 0.00 C ATOM 463 O VAL A 33 -7.075 0.622 2.171 1.00 0.00 O ATOM 464 CB VAL A 33 -6.154 -1.389 4.472 1.00 0.00 C ATOM 465 CG1 VAL A 33 -7.651 -1.114 4.631 1.00 0.00 C ATOM 466 CG2 VAL A 33 -5.858 -2.837 4.872 1.00 0.00 C ATOM 0 H VAL A 33 -3.844 -1.955 3.602 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.340 -1.842 2.394 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.590 -0.710 5.112 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -7.941 -1.270 5.670 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.864 -0.084 4.345 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -8.216 -1.792 3.991 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.149 -2.994 5.911 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -6.422 -3.514 4.231 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.792 -3.035 4.760 1.00 0.00 H new ATOM 476 N GLY A 34 -4.995 1.095 2.685 1.00 0.00 N ATOM 477 CA GLY A 34 -5.177 2.489 2.234 1.00 0.00 C ATOM 478 C GLY A 34 -5.303 2.436 0.719 1.00 0.00 C ATOM 479 O GLY A 34 -6.218 2.977 0.132 1.00 0.00 O ATOM 0 H GLY A 34 -4.067 0.864 3.040 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.067 2.929 2.683 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.330 3.108 2.532 1.00 0.00 H new ATOM 483 N ALA A 35 -4.384 1.754 0.086 1.00 0.00 N ATOM 484 CA ALA A 35 -4.425 1.613 -1.393 1.00 0.00 C ATOM 485 C ALA A 35 -5.661 0.782 -1.821 1.00 0.00 C ATOM 486 O ALA A 35 -6.410 1.193 -2.673 1.00 0.00 O ATOM 487 CB ALA A 35 -3.152 0.908 -1.868 1.00 0.00 C ATOM 0 H ALA A 35 -3.600 1.285 0.539 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.493 2.604 -1.842 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.178 0.802 -2.953 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.281 1.497 -1.581 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.089 -0.079 -1.409 1.00 0.00 H new ATOM 493 N THR A 36 -5.882 -0.392 -1.249 1.00 0.00 N ATOM 494 CA THR A 36 -7.063 -1.196 -1.668 1.00 0.00 C ATOM 495 C THR A 36 -8.348 -0.375 -1.486 1.00 0.00 C ATOM 496 O THR A 36 -9.043 -0.078 -2.434 1.00 0.00 O ATOM 497 CB THR A 36 -7.142 -2.463 -0.813 1.00 0.00 C ATOM 498 OG1 THR A 36 -5.947 -3.217 -0.974 1.00 0.00 O ATOM 499 CG2 THR A 36 -8.340 -3.304 -1.252 1.00 0.00 C ATOM 0 H THR A 36 -5.300 -0.811 -0.524 1.00 0.00 H new ATOM 0 HA THR A 36 -6.959 -1.467 -2.719 1.00 0.00 H new ATOM 0 HB THR A 36 -7.260 -2.187 0.235 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.995 -4.028 -0.426 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.395 -4.206 -0.642 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.256 -2.726 -1.128 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.226 -3.581 -2.300 1.00 0.00 H new ATOM 507 N ILE A 37 -8.670 -0.021 -0.273 1.00 0.00 N ATOM 508 CA ILE A 37 -9.922 0.768 -0.019 1.00 0.00 C ATOM 509 C ILE A 37 -9.854 2.136 -0.713 1.00 0.00 C ATOM 510 O ILE A 37 -10.863 2.778 -0.942 1.00 0.00 O ATOM 511 CB ILE A 37 -10.076 0.987 1.482 1.00 0.00 C ATOM 512 CG1 ILE A 37 -9.977 -0.358 2.207 1.00 0.00 C ATOM 513 CG2 ILE A 37 -11.438 1.622 1.769 1.00 0.00 C ATOM 514 CD1 ILE A 37 -10.979 -1.342 1.602 1.00 0.00 C ATOM 0 H ILE A 37 -8.123 -0.242 0.559 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.771 0.212 -0.416 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.285 1.649 1.835 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -8.965 -0.755 2.122 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.179 -0.225 3.270 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -11.548 1.778 2.842 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -11.509 2.580 1.254 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -12.229 0.961 1.416 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -10.907 -2.299 2.119 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -11.989 -0.946 1.710 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.756 -1.484 0.544 1.00 0.00 H new ATOM 526 N GLY A 38 -8.683 2.584 -1.046 1.00 0.00 N ATOM 527 CA GLY A 38 -8.552 3.911 -1.719 1.00 0.00 C ATOM 528 C GLY A 38 -8.998 3.771 -3.158 1.00 0.00 C ATOM 529 O GLY A 38 -10.040 4.255 -3.548 1.00 0.00 O ATOM 0 H GLY A 38 -7.804 2.092 -0.883 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.159 4.657 -1.206 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -7.519 4.257 -1.675 1.00 0.00 H new ATOM 533 N ILE A 39 -8.229 3.089 -3.949 1.00 0.00 N ATOM 534 CA ILE A 39 -8.609 2.884 -5.352 1.00 0.00 C ATOM 535 C ILE A 39 -9.879 2.033 -5.393 1.00 0.00 C ATOM 536 O ILE A 39 -10.492 1.867 -6.427 1.00 0.00 O ATOM 537 CB ILE A 39 -7.477 2.159 -6.074 1.00 0.00 C ATOM 538 CG1 ILE A 39 -6.174 2.944 -5.892 1.00 0.00 C ATOM 539 CG2 ILE A 39 -7.803 2.050 -7.563 1.00 0.00 C ATOM 540 CD1 ILE A 39 -4.988 1.978 -5.916 1.00 0.00 C ATOM 0 H ILE A 39 -7.344 2.663 -3.673 1.00 0.00 H new ATOM 0 HA ILE A 39 -8.792 3.841 -5.841 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.363 1.159 -5.656 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -6.069 3.685 -6.685 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.194 3.489 -4.948 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -6.993 1.532 -8.076 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.730 1.492 -7.693 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -7.919 3.049 -7.984 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.061 2.537 -5.787 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.092 1.254 -5.107 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.965 1.454 -6.871 1.00 0.00 H new ATOM 552 N LYS A 40 -10.285 1.485 -4.265 1.00 0.00 N ATOM 553 CA LYS A 40 -11.521 0.650 -4.258 1.00 0.00 C ATOM 554 C LYS A 40 -12.750 1.555 -4.411 1.00 0.00 C ATOM 555 O LYS A 40 -13.556 1.374 -5.301 1.00 0.00 O ATOM 556 CB LYS A 40 -11.620 -0.124 -2.938 1.00 0.00 C ATOM 557 CG LYS A 40 -13.020 -0.732 -2.807 1.00 0.00 C ATOM 558 CD LYS A 40 -13.754 -0.084 -1.631 1.00 0.00 C ATOM 559 CE LYS A 40 -14.420 -1.170 -0.785 1.00 0.00 C ATOM 560 NZ LYS A 40 -15.867 -1.258 -1.137 1.00 0.00 N ATOM 0 H LYS A 40 -9.816 1.582 -3.364 1.00 0.00 H new ATOM 0 HA LYS A 40 -11.480 -0.057 -5.087 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -10.866 -0.910 -2.908 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -11.421 0.541 -2.098 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -13.582 -0.578 -3.728 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -12.947 -1.809 -2.654 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -13.054 0.488 -1.022 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -14.504 0.617 -1.998 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -13.934 -2.130 -0.958 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -14.306 -0.941 0.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -16.320 -1.997 -0.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -16.326 -0.344 -0.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -15.965 -1.495 -2.145 1.00 0.00 H new ATOM 574 N LEU A 41 -12.904 2.524 -3.546 1.00 0.00 N ATOM 575 CA LEU A 41 -14.089 3.430 -3.643 1.00 0.00 C ATOM 576 C LEU A 41 -13.855 4.487 -4.728 1.00 0.00 C ATOM 577 O LEU A 41 -14.786 5.017 -5.299 1.00 0.00 O ATOM 578 CB LEU A 41 -14.311 4.125 -2.298 1.00 0.00 C ATOM 579 CG LEU A 41 -15.801 4.113 -1.957 1.00 0.00 C ATOM 580 CD1 LEU A 41 -16.606 4.605 -3.162 1.00 0.00 C ATOM 581 CD2 LEU A 41 -16.231 2.687 -1.604 1.00 0.00 C ATOM 0 H LEU A 41 -12.263 2.727 -2.779 1.00 0.00 H new ATOM 0 HA LEU A 41 -14.968 2.840 -3.902 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -13.744 3.618 -1.517 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -13.946 5.151 -2.342 1.00 0.00 H new ATOM 0 HG LEU A 41 -15.984 4.770 -1.107 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -17.668 4.596 -2.918 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -16.300 5.620 -3.414 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -16.424 3.949 -4.014 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -17.293 2.677 -1.361 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -16.047 2.031 -2.455 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -15.659 2.337 -0.745 1.00 0.00 H new ATOM 593 N PHE A 42 -12.623 4.801 -5.013 1.00 0.00 N ATOM 594 CA PHE A 42 -12.341 5.830 -6.058 1.00 0.00 C ATOM 595 C PHE A 42 -12.468 5.204 -7.450 1.00 0.00 C ATOM 596 O PHE A 42 -13.153 5.715 -8.313 1.00 0.00 O ATOM 597 CB PHE A 42 -10.920 6.367 -5.874 1.00 0.00 C ATOM 598 CG PHE A 42 -10.921 7.460 -4.832 1.00 0.00 C ATOM 599 CD1 PHE A 42 -11.303 7.172 -3.517 1.00 0.00 C ATOM 600 CD2 PHE A 42 -10.538 8.760 -5.182 1.00 0.00 C ATOM 601 CE1 PHE A 42 -11.302 8.184 -2.550 1.00 0.00 C ATOM 602 CE2 PHE A 42 -10.537 9.773 -4.215 1.00 0.00 C ATOM 603 CZ PHE A 42 -10.920 9.485 -2.899 1.00 0.00 C ATOM 0 H PHE A 42 -11.800 4.393 -4.571 1.00 0.00 H new ATOM 0 HA PHE A 42 -13.058 6.645 -5.961 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -10.253 5.561 -5.569 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -10.541 6.753 -6.820 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -11.599 6.169 -3.248 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -10.243 8.982 -6.197 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -11.596 7.961 -1.535 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -10.241 10.776 -4.484 1.00 0.00 H new ATOM 0 HZ PHE A 42 -10.921 10.266 -2.153 1.00 0.00 H new ATOM 613 N LYS A 43 -11.804 4.106 -7.674 1.00 0.00 N ATOM 614 CA LYS A 43 -11.871 3.446 -9.010 1.00 0.00 C ATOM 615 C LYS A 43 -13.281 2.896 -9.255 1.00 0.00 C ATOM 616 O LYS A 43 -13.756 2.864 -10.373 1.00 0.00 O ATOM 617 CB LYS A 43 -10.862 2.297 -9.057 1.00 0.00 C ATOM 618 CG LYS A 43 -10.751 1.774 -10.491 1.00 0.00 C ATOM 619 CD LYS A 43 -10.289 0.315 -10.471 1.00 0.00 C ATOM 620 CE LYS A 43 -10.208 -0.214 -11.904 1.00 0.00 C ATOM 621 NZ LYS A 43 -9.419 -1.478 -11.922 1.00 0.00 N ATOM 0 H LYS A 43 -11.215 3.634 -6.988 1.00 0.00 H new ATOM 0 HA LYS A 43 -11.635 4.177 -9.783 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -9.888 2.639 -8.707 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -11.177 1.495 -8.389 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -11.715 1.854 -10.994 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -10.045 2.382 -11.057 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -9.315 0.237 -9.988 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -10.983 -0.290 -9.888 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -11.210 -0.392 -12.295 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -9.741 0.528 -12.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.277 -1.784 -12.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -8.495 -1.317 -11.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.934 -2.216 -11.401 1.00 0.00 H new ATOM 635 N LYS A 44 -13.950 2.458 -8.225 1.00 0.00 N ATOM 636 CA LYS A 44 -15.325 1.906 -8.413 1.00 0.00 C ATOM 637 C LYS A 44 -16.316 3.049 -8.629 1.00 0.00 C ATOM 638 O LYS A 44 -17.444 2.834 -9.027 1.00 0.00 O ATOM 639 CB LYS A 44 -15.731 1.119 -7.172 1.00 0.00 C ATOM 640 CG LYS A 44 -15.106 -0.277 -7.224 1.00 0.00 C ATOM 641 CD LYS A 44 -16.160 -1.293 -7.668 1.00 0.00 C ATOM 642 CE LYS A 44 -15.554 -2.235 -8.708 1.00 0.00 C ATOM 643 NZ LYS A 44 -15.756 -3.647 -8.277 1.00 0.00 N ATOM 0 H LYS A 44 -13.608 2.457 -7.264 1.00 0.00 H new ATOM 0 HA LYS A 44 -15.331 1.250 -9.284 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -15.403 1.642 -6.274 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -16.817 1.041 -7.117 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -14.264 -0.284 -7.916 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -14.715 -0.548 -6.244 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -16.516 -1.863 -6.809 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -17.023 -0.777 -8.088 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -16.020 -2.070 -9.679 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -14.490 -2.028 -8.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -15.344 -4.288 -8.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -15.292 -3.800 -7.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -16.774 -3.840 -8.186 1.00 0.00 H new ATOM 657 N PHE A 45 -15.907 4.261 -8.366 1.00 0.00 N ATOM 658 CA PHE A 45 -16.828 5.423 -8.552 1.00 0.00 C ATOM 659 C PHE A 45 -17.629 5.241 -9.844 1.00 0.00 C ATOM 660 O PHE A 45 -18.822 5.456 -9.878 1.00 0.00 O ATOM 661 CB PHE A 45 -16.013 6.714 -8.635 1.00 0.00 C ATOM 662 CG PHE A 45 -16.884 7.883 -8.244 1.00 0.00 C ATOM 663 CD1 PHE A 45 -17.180 8.114 -6.895 1.00 0.00 C ATOM 664 CD2 PHE A 45 -17.396 8.736 -9.229 1.00 0.00 C ATOM 665 CE1 PHE A 45 -17.988 9.198 -6.531 1.00 0.00 C ATOM 666 CE2 PHE A 45 -18.204 9.820 -8.865 1.00 0.00 C ATOM 667 CZ PHE A 45 -18.500 10.051 -7.516 1.00 0.00 C ATOM 0 H PHE A 45 -14.974 4.498 -8.030 1.00 0.00 H new ATOM 0 HA PHE A 45 -17.513 5.480 -7.706 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -15.148 6.654 -7.975 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -15.632 6.852 -9.647 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -16.785 7.456 -6.135 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -17.168 8.558 -10.269 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -18.216 9.376 -5.491 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -18.599 10.478 -9.625 1.00 0.00 H new ATOM 0 HZ PHE A 45 -19.123 10.887 -7.235 1.00 0.00 H new ATOM 677 N THR A 46 -16.979 4.832 -10.905 1.00 0.00 N ATOM 678 CA THR A 46 -17.688 4.620 -12.189 1.00 0.00 C ATOM 679 C THR A 46 -16.675 4.582 -13.338 1.00 0.00 C ATOM 680 O THR A 46 -16.928 5.085 -14.414 1.00 0.00 O ATOM 681 CB THR A 46 -18.694 5.754 -12.443 1.00 0.00 C ATOM 682 OG1 THR A 46 -18.352 6.886 -11.655 1.00 0.00 O ATOM 683 CG2 THR A 46 -20.103 5.281 -12.084 1.00 0.00 C ATOM 0 H THR A 46 -15.978 4.636 -10.929 1.00 0.00 H new ATOM 0 HA THR A 46 -18.225 3.673 -12.135 1.00 0.00 H new ATOM 0 HB THR A 46 -18.665 6.031 -13.497 1.00 0.00 H new ATOM 0 HG1 THR A 46 -18.901 6.898 -10.844 1.00 0.00 H new ATOM 0 HG21 THR A 46 -20.814 6.087 -12.265 1.00 0.00 H new ATOM 0 HG22 THR A 46 -20.366 4.420 -12.699 1.00 0.00 H new ATOM 0 HG23 THR A 46 -20.135 4.998 -11.032 1.00 0.00 H new ATOM 691 N SER A 47 -15.531 3.992 -13.122 1.00 0.00 N ATOM 692 CA SER A 47 -14.518 3.931 -14.203 1.00 0.00 C ATOM 693 C SER A 47 -13.304 3.129 -13.730 1.00 0.00 C ATOM 694 O SER A 47 -13.416 2.242 -12.907 1.00 0.00 O ATOM 695 CB SER A 47 -14.088 5.344 -14.557 1.00 0.00 C ATOM 696 OG SER A 47 -13.128 5.796 -13.612 1.00 0.00 O ATOM 0 H SER A 47 -15.258 3.551 -12.244 1.00 0.00 H new ATOM 0 HA SER A 47 -14.946 3.444 -15.079 1.00 0.00 H new ATOM 0 HB2 SER A 47 -13.664 5.366 -15.561 1.00 0.00 H new ATOM 0 HB3 SER A 47 -14.952 6.009 -14.561 1.00 0.00 H new ATOM 0 HG SER A 47 -12.848 6.707 -13.840 1.00 0.00 H new ATOM 702 N LYS A 48 -12.144 3.431 -14.248 1.00 0.00 N ATOM 703 CA LYS A 48 -10.923 2.684 -13.831 1.00 0.00 C ATOM 704 C LYS A 48 -9.969 3.627 -13.090 1.00 0.00 C ATOM 705 O LYS A 48 -8.936 3.218 -12.600 1.00 0.00 O ATOM 706 CB LYS A 48 -10.224 2.119 -15.069 1.00 0.00 C ATOM 707 CG LYS A 48 -10.805 0.742 -15.401 1.00 0.00 C ATOM 708 CD LYS A 48 -9.922 0.052 -16.442 1.00 0.00 C ATOM 709 CE LYS A 48 -9.207 -1.136 -15.798 1.00 0.00 C ATOM 710 NZ LYS A 48 -10.210 -2.172 -15.417 1.00 0.00 N ATOM 0 H LYS A 48 -11.989 4.163 -14.942 1.00 0.00 H new ATOM 0 HA LYS A 48 -11.208 1.867 -13.169 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -10.356 2.794 -15.914 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.152 2.039 -14.889 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -10.864 0.134 -14.499 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -11.821 0.847 -15.782 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -10.529 -0.287 -17.282 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -9.192 0.757 -16.840 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -8.480 -1.557 -16.492 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -8.654 -0.808 -14.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -9.777 -3.115 -15.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -10.529 -2.004 -14.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -11.025 -2.120 -16.061 1.00 0.00 H new ATOM 724 N ALA A 49 -10.305 4.885 -13.005 1.00 0.00 N ATOM 725 CA ALA A 49 -9.415 5.847 -12.294 1.00 0.00 C ATOM 726 C ALA A 49 -10.236 7.052 -11.825 1.00 0.00 C ATOM 727 O ALA A 49 -9.830 8.187 -11.975 1.00 0.00 O ATOM 728 CB ALA A 49 -8.311 6.319 -13.242 1.00 0.00 C ATOM 0 H ALA A 49 -11.156 5.288 -13.396 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.966 5.356 -11.431 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.661 7.022 -12.722 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -7.726 5.462 -13.575 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -8.759 6.810 -14.106 1.00 0.00 H new ATOM 734 N SER A 50 -11.387 6.814 -11.257 1.00 0.00 N ATOM 735 CA SER A 50 -12.232 7.946 -10.778 1.00 0.00 C ATOM 736 C SER A 50 -12.730 8.755 -11.978 1.00 0.00 C ATOM 737 O SER A 50 -13.921 8.714 -12.242 1.00 0.00 O ATOM 738 CB SER A 50 -11.405 8.850 -9.865 1.00 0.00 C ATOM 739 OG SER A 50 -12.119 9.076 -8.654 1.00 0.00 O ATOM 740 OXT SER A 50 -11.913 9.403 -12.611 1.00 0.00 O ATOM 0 H SER A 50 -11.779 5.885 -11.104 1.00 0.00 H new ATOM 0 HA SER A 50 -13.085 7.552 -10.225 1.00 0.00 H new ATOM 0 HB2 SER A 50 -10.442 8.387 -9.652 1.00 0.00 H new ATOM 0 HB3 SER A 50 -11.200 9.798 -10.362 1.00 0.00 H new ATOM 0 HG SER A 50 -11.590 9.654 -8.065 1.00 0.00 H new TER 746 SER A 50