USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=13 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 40 LYS NZ :NH3+ 157:sc= -0.126 (180deg=-0.64) USER MOD Set 1.2: A 44 LYS NZ :NH3+ -175:sc= -0.0011 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ -116:sc= 0.0659 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -3.11! C(o=-3.1!,f=-8.7!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -53:sc= 0.299 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 -174:sc= -0.494 (180deg=-0.619) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -62:sc= 0.994 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= -1 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.040 -15.559 2.851 1.00 0.00 N ATOM 2 CA ALA A 1 -0.812 -14.165 2.377 1.00 0.00 C ATOM 3 C ALA A 1 -1.803 -13.224 3.063 1.00 0.00 C ATOM 4 O ALA A 1 -2.841 -13.639 3.539 1.00 0.00 O ATOM 5 CB ALA A 1 -1.015 -14.103 0.863 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.199 -15.893 3.363 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.863 -15.579 3.486 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.217 -16.179 2.035 1.00 0.00 H new ATOM 0 HA ALA A 1 0.206 -13.860 2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.848 -13.084 0.515 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.309 -14.773 0.373 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.033 -14.408 0.620 1.00 0.00 H new ATOM 13 N GLU A 2 -1.492 -11.959 3.117 1.00 0.00 N ATOM 14 CA GLU A 2 -2.417 -10.992 3.771 1.00 0.00 C ATOM 15 C GLU A 2 -2.667 -11.423 5.217 1.00 0.00 C ATOM 16 O GLU A 2 -1.992 -12.284 5.744 1.00 0.00 O ATOM 17 CB GLU A 2 -3.744 -10.963 3.010 1.00 0.00 C ATOM 18 CG GLU A 2 -3.736 -9.803 2.012 1.00 0.00 C ATOM 19 CD GLU A 2 -3.170 -10.284 0.674 1.00 0.00 C ATOM 20 OE1 GLU A 2 -3.784 -11.149 0.069 1.00 0.00 O ATOM 21 OE2 GLU A 2 -2.133 -9.780 0.276 1.00 0.00 O ATOM 0 H GLU A 2 -0.637 -11.553 2.736 1.00 0.00 H new ATOM 0 HA GLU A 2 -1.970 -9.998 3.761 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -3.895 -11.907 2.486 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -4.573 -10.850 3.708 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -4.747 -9.421 1.875 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -3.134 -8.981 2.399 1.00 0.00 H new ATOM 28 N GLY A 3 -3.634 -10.830 5.864 1.00 0.00 N ATOM 29 CA GLY A 3 -3.926 -11.207 7.277 1.00 0.00 C ATOM 30 C GLY A 3 -3.913 -9.954 8.157 1.00 0.00 C ATOM 31 O GLY A 3 -4.130 -10.021 9.352 1.00 0.00 O ATOM 0 H GLY A 3 -4.234 -10.102 5.476 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -4.897 -11.697 7.340 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.184 -11.922 7.634 1.00 0.00 H new ATOM 35 N ASP A 4 -3.660 -8.810 7.578 1.00 0.00 N ATOM 36 CA ASP A 4 -3.634 -7.555 8.382 1.00 0.00 C ATOM 37 C ASP A 4 -5.069 -7.093 8.654 1.00 0.00 C ATOM 38 O ASP A 4 -6.014 -7.614 8.096 1.00 0.00 O ATOM 39 CB ASP A 4 -2.885 -6.468 7.606 1.00 0.00 C ATOM 40 CG ASP A 4 -1.807 -5.852 8.499 1.00 0.00 C ATOM 41 OD1 ASP A 4 -2.073 -5.671 9.676 1.00 0.00 O ATOM 42 OD2 ASP A 4 -0.733 -5.572 7.991 1.00 0.00 O ATOM 0 H ASP A 4 -3.470 -8.691 6.583 1.00 0.00 H new ATOM 0 HA ASP A 4 -3.127 -7.740 9.329 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.431 -6.893 6.711 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.581 -5.698 7.275 1.00 0.00 H new ATOM 47 N ASP A 5 -5.240 -6.121 9.509 1.00 0.00 N ATOM 48 CA ASP A 5 -6.616 -5.632 9.813 1.00 0.00 C ATOM 49 C ASP A 5 -7.403 -5.480 8.507 1.00 0.00 C ATOM 50 O ASP A 5 -6.825 -5.450 7.438 1.00 0.00 O ATOM 51 CB ASP A 5 -6.533 -4.275 10.518 1.00 0.00 C ATOM 52 CG ASP A 5 -6.396 -4.487 12.026 1.00 0.00 C ATOM 53 OD1 ASP A 5 -6.266 -5.629 12.435 1.00 0.00 O ATOM 54 OD2 ASP A 5 -6.423 -3.503 12.748 1.00 0.00 O ATOM 0 H ASP A 5 -4.489 -5.645 10.009 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.120 -6.348 10.462 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.680 -3.710 10.141 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.425 -3.687 10.303 1.00 0.00 H new ATOM 59 N PRO A 6 -8.706 -5.386 8.634 1.00 0.00 N ATOM 60 CA PRO A 6 -9.596 -5.234 7.483 1.00 0.00 C ATOM 61 C PRO A 6 -9.568 -3.787 6.981 1.00 0.00 C ATOM 62 O PRO A 6 -10.185 -3.450 5.991 1.00 0.00 O ATOM 63 CB PRO A 6 -10.978 -5.598 8.036 1.00 0.00 C ATOM 64 CG PRO A 6 -10.895 -5.386 9.577 1.00 0.00 C ATOM 65 CD PRO A 6 -9.391 -5.422 9.937 1.00 0.00 C ATOM 0 HA PRO A 6 -9.312 -5.857 6.635 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -11.752 -4.968 7.597 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -11.234 -6.630 7.798 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -11.341 -4.434 9.864 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -11.441 -6.166 10.107 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.110 -4.572 10.558 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -9.137 -6.323 10.496 1.00 0.00 H new ATOM 73 N ALA A 7 -8.853 -2.931 7.659 1.00 0.00 N ATOM 74 CA ALA A 7 -8.782 -1.510 7.223 1.00 0.00 C ATOM 75 C ALA A 7 -8.094 -1.430 5.858 1.00 0.00 C ATOM 76 O ALA A 7 -8.705 -1.095 4.863 1.00 0.00 O ATOM 77 CB ALA A 7 -7.982 -0.701 8.246 1.00 0.00 C ATOM 0 H ALA A 7 -8.315 -3.156 8.496 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.790 -1.102 7.147 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.930 0.340 7.926 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.472 -0.758 9.218 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.974 -1.108 8.323 1.00 0.00 H new ATOM 83 N LYS A 8 -6.825 -1.734 5.802 1.00 0.00 N ATOM 84 CA LYS A 8 -6.101 -1.672 4.500 1.00 0.00 C ATOM 85 C LYS A 8 -6.771 -2.616 3.497 1.00 0.00 C ATOM 86 O LYS A 8 -6.907 -2.302 2.331 1.00 0.00 O ATOM 87 CB LYS A 8 -4.644 -2.095 4.705 1.00 0.00 C ATOM 88 CG LYS A 8 -3.835 -1.757 3.449 1.00 0.00 C ATOM 89 CD LYS A 8 -2.671 -2.740 3.308 1.00 0.00 C ATOM 90 CE LYS A 8 -2.952 -3.703 2.154 1.00 0.00 C ATOM 91 NZ LYS A 8 -3.798 -4.829 2.642 1.00 0.00 N ATOM 0 H LYS A 8 -6.259 -2.022 6.600 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.132 -0.653 4.116 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.223 -1.583 5.571 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.589 -3.164 4.909 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.475 -1.807 2.568 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.457 -0.737 3.511 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.743 -2.198 3.125 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.537 -3.297 4.236 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.458 -3.179 1.343 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.015 -4.086 1.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.990 -5.485 1.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.299 -5.334 3.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.697 -4.455 3.008 1.00 0.00 H new ATOM 105 N ALA A 9 -7.193 -3.768 3.940 1.00 0.00 N ATOM 106 CA ALA A 9 -7.855 -4.729 3.012 1.00 0.00 C ATOM 107 C ALA A 9 -8.915 -3.991 2.188 1.00 0.00 C ATOM 108 O ALA A 9 -8.670 -3.567 1.071 1.00 0.00 O ATOM 109 CB ALA A 9 -8.521 -5.841 3.824 1.00 0.00 C ATOM 0 H ALA A 9 -7.108 -4.086 4.905 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.112 -5.163 2.343 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -9.006 -6.545 3.148 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.767 -6.364 4.412 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.266 -5.408 4.492 1.00 0.00 H new ATOM 115 N ALA A 10 -10.091 -3.830 2.727 1.00 0.00 N ATOM 116 CA ALA A 10 -11.155 -3.117 1.973 1.00 0.00 C ATOM 117 C ALA A 10 -10.589 -1.815 1.421 1.00 0.00 C ATOM 118 O ALA A 10 -11.002 -1.341 0.394 1.00 0.00 O ATOM 119 CB ALA A 10 -12.331 -2.812 2.901 1.00 0.00 C ATOM 0 H ALA A 10 -10.359 -4.161 3.654 1.00 0.00 H new ATOM 0 HA ALA A 10 -11.502 -3.744 1.152 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -13.108 -2.289 2.344 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.733 -3.744 3.297 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -11.991 -2.184 3.725 1.00 0.00 H new ATOM 125 N PHE A 11 -9.639 -1.230 2.088 1.00 0.00 N ATOM 126 CA PHE A 11 -9.068 0.037 1.570 1.00 0.00 C ATOM 127 C PHE A 11 -8.768 -0.127 0.086 1.00 0.00 C ATOM 128 O PHE A 11 -9.242 0.628 -0.737 1.00 0.00 O ATOM 129 CB PHE A 11 -7.787 0.380 2.325 1.00 0.00 C ATOM 130 CG PHE A 11 -7.826 1.837 2.703 1.00 0.00 C ATOM 131 CD1 PHE A 11 -8.708 2.275 3.697 1.00 0.00 C ATOM 132 CD2 PHE A 11 -6.992 2.752 2.052 1.00 0.00 C ATOM 133 CE1 PHE A 11 -8.756 3.630 4.043 1.00 0.00 C ATOM 134 CE2 PHE A 11 -7.040 4.107 2.395 1.00 0.00 C ATOM 135 CZ PHE A 11 -7.922 4.547 3.392 1.00 0.00 C ATOM 0 H PHE A 11 -9.237 -1.571 2.961 1.00 0.00 H new ATOM 0 HA PHE A 11 -9.784 0.847 1.713 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -7.697 -0.240 3.217 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.915 0.174 1.704 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -9.352 1.567 4.197 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.312 2.412 1.285 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -9.436 3.968 4.811 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.398 4.814 1.892 1.00 0.00 H new ATOM 0 HZ PHE A 11 -7.958 5.593 3.658 1.00 0.00 H new ATOM 145 N ASP A 12 -7.996 -1.115 -0.267 1.00 0.00 N ATOM 146 CA ASP A 12 -7.678 -1.330 -1.705 1.00 0.00 C ATOM 147 C ASP A 12 -8.955 -1.728 -2.450 1.00 0.00 C ATOM 148 O ASP A 12 -9.119 -1.438 -3.618 1.00 0.00 O ATOM 149 CB ASP A 12 -6.641 -2.448 -1.839 1.00 0.00 C ATOM 150 CG ASP A 12 -5.235 -1.856 -1.731 1.00 0.00 C ATOM 151 OD1 ASP A 12 -5.048 -0.739 -2.184 1.00 0.00 O ATOM 152 OD2 ASP A 12 -4.369 -2.529 -1.196 1.00 0.00 O ATOM 0 H ASP A 12 -7.572 -1.782 0.377 1.00 0.00 H new ATOM 0 HA ASP A 12 -7.276 -0.411 -2.131 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -6.793 -3.195 -1.060 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -6.760 -2.956 -2.796 1.00 0.00 H new ATOM 157 N SER A 13 -9.861 -2.395 -1.782 1.00 0.00 N ATOM 158 CA SER A 13 -11.129 -2.815 -2.456 1.00 0.00 C ATOM 159 C SER A 13 -12.047 -1.599 -2.650 1.00 0.00 C ATOM 160 O SER A 13 -12.157 -1.061 -3.735 1.00 0.00 O ATOM 161 CB SER A 13 -11.842 -3.859 -1.596 1.00 0.00 C ATOM 162 OG SER A 13 -13.028 -4.284 -2.259 1.00 0.00 O ATOM 0 H SER A 13 -9.779 -2.667 -0.802 1.00 0.00 H new ATOM 0 HA SER A 13 -10.891 -3.243 -3.430 1.00 0.00 H new ATOM 0 HB2 SER A 13 -11.185 -4.711 -1.419 1.00 0.00 H new ATOM 0 HB3 SER A 13 -12.088 -3.438 -0.621 1.00 0.00 H new ATOM 0 HG SER A 13 -13.487 -4.955 -1.711 1.00 0.00 H new ATOM 168 N LEU A 14 -12.717 -1.174 -1.605 1.00 0.00 N ATOM 169 CA LEU A 14 -13.643 -0.003 -1.719 1.00 0.00 C ATOM 170 C LEU A 14 -13.041 1.068 -2.635 1.00 0.00 C ATOM 171 O LEU A 14 -13.748 1.734 -3.366 1.00 0.00 O ATOM 172 CB LEU A 14 -13.881 0.599 -0.328 1.00 0.00 C ATOM 173 CG LEU A 14 -12.550 1.042 0.278 1.00 0.00 C ATOM 174 CD1 LEU A 14 -12.376 2.550 0.085 1.00 0.00 C ATOM 175 CD2 LEU A 14 -12.545 0.716 1.776 1.00 0.00 C ATOM 0 H LEU A 14 -12.662 -1.589 -0.675 1.00 0.00 H new ATOM 0 HA LEU A 14 -14.587 -0.344 -2.144 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -14.559 1.449 -0.401 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -14.359 -0.136 0.320 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.731 0.518 -0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.426 2.865 0.518 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -12.385 2.784 -0.980 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -13.192 3.077 0.579 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.597 1.030 2.214 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -13.363 1.244 2.266 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.671 -0.358 1.915 1.00 0.00 H new ATOM 187 N GLN A 15 -11.747 1.241 -2.614 1.00 0.00 N ATOM 188 CA GLN A 15 -11.132 2.271 -3.496 1.00 0.00 C ATOM 189 C GLN A 15 -11.345 1.873 -4.949 1.00 0.00 C ATOM 190 O GLN A 15 -12.001 2.564 -5.697 1.00 0.00 O ATOM 191 CB GLN A 15 -9.635 2.376 -3.216 1.00 0.00 C ATOM 192 CG GLN A 15 -9.340 3.708 -2.521 1.00 0.00 C ATOM 193 CD GLN A 15 -9.627 4.862 -3.487 1.00 0.00 C ATOM 194 OE1 GLN A 15 -10.549 4.796 -4.275 1.00 0.00 O ATOM 195 NE2 GLN A 15 -8.871 5.927 -3.457 1.00 0.00 N ATOM 0 H GLN A 15 -11.095 0.718 -2.029 1.00 0.00 H new ATOM 0 HA GLN A 15 -11.599 3.236 -3.300 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.312 1.546 -2.588 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.074 2.307 -4.148 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.954 3.807 -1.626 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.299 3.740 -2.199 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.096 5.984 -2.796 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -9.055 6.701 -4.095 1.00 0.00 H new ATOM 204 N ALA A 16 -10.798 0.754 -5.354 1.00 0.00 N ATOM 205 CA ALA A 16 -10.964 0.302 -6.768 1.00 0.00 C ATOM 206 C ALA A 16 -12.435 0.228 -7.130 1.00 0.00 C ATOM 207 O ALA A 16 -12.804 0.174 -8.286 1.00 0.00 O ATOM 208 CB ALA A 16 -10.317 -1.073 -6.948 1.00 0.00 C ATOM 0 H ALA A 16 -10.243 0.134 -4.765 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.478 1.021 -7.427 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -10.440 -1.400 -7.980 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -9.255 -1.009 -6.711 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -10.795 -1.790 -6.281 1.00 0.00 H new ATOM 214 N SER A 17 -13.270 0.237 -6.162 1.00 0.00 N ATOM 215 CA SER A 17 -14.737 0.182 -6.427 1.00 0.00 C ATOM 216 C SER A 17 -15.258 1.587 -6.783 1.00 0.00 C ATOM 217 O SER A 17 -16.388 1.926 -6.491 1.00 0.00 O ATOM 218 CB SER A 17 -15.458 -0.322 -5.177 1.00 0.00 C ATOM 219 OG SER A 17 -16.441 -1.280 -5.553 1.00 0.00 O ATOM 0 H SER A 17 -13.012 0.281 -5.176 1.00 0.00 H new ATOM 0 HA SER A 17 -14.926 -0.494 -7.261 1.00 0.00 H new ATOM 0 HB2 SER A 17 -14.743 -0.770 -4.487 1.00 0.00 H new ATOM 0 HB3 SER A 17 -15.927 0.511 -4.654 1.00 0.00 H new ATOM 0 HG SER A 17 -16.903 -1.606 -4.753 1.00 0.00 H new ATOM 225 N ALA A 18 -14.446 2.414 -7.401 1.00 0.00 N ATOM 226 CA ALA A 18 -14.913 3.783 -7.749 1.00 0.00 C ATOM 227 C ALA A 18 -15.530 4.417 -6.511 1.00 0.00 C ATOM 228 O ALA A 18 -16.711 4.695 -6.464 1.00 0.00 O ATOM 229 CB ALA A 18 -15.957 3.704 -8.859 1.00 0.00 C ATOM 0 H ALA A 18 -13.488 2.197 -7.675 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.073 4.384 -8.096 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -16.297 4.709 -9.111 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -15.516 3.238 -9.740 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -16.805 3.109 -8.519 1.00 0.00 H new ATOM 235 N THR A 19 -14.740 4.641 -5.499 1.00 0.00 N ATOM 236 CA THR A 19 -15.286 5.251 -4.252 1.00 0.00 C ATOM 237 C THR A 19 -14.638 6.611 -4.021 1.00 0.00 C ATOM 238 O THR A 19 -14.496 7.060 -2.900 1.00 0.00 O ATOM 239 CB THR A 19 -14.985 4.335 -3.061 1.00 0.00 C ATOM 240 OG1 THR A 19 -15.770 4.738 -1.948 1.00 0.00 O ATOM 241 CG2 THR A 19 -13.500 4.425 -2.700 1.00 0.00 C ATOM 0 H THR A 19 -13.742 4.429 -5.480 1.00 0.00 H new ATOM 0 HA THR A 19 -16.364 5.376 -4.353 1.00 0.00 H new ATOM 0 HB THR A 19 -15.227 3.306 -3.326 1.00 0.00 H new ATOM 0 HG1 THR A 19 -15.639 5.695 -1.785 1.00 0.00 H new ATOM 0 HG21 THR A 19 -13.291 3.772 -1.853 1.00 0.00 H new ATOM 0 HG22 THR A 19 -12.898 4.114 -3.554 1.00 0.00 H new ATOM 0 HG23 THR A 19 -13.251 5.453 -2.436 1.00 0.00 H new ATOM 249 N GLU A 20 -14.237 7.269 -5.067 1.00 0.00 N ATOM 250 CA GLU A 20 -13.592 8.594 -4.900 1.00 0.00 C ATOM 251 C GLU A 20 -13.235 9.154 -6.247 1.00 0.00 C ATOM 252 O GLU A 20 -13.616 10.248 -6.613 1.00 0.00 O ATOM 253 CB GLU A 20 -12.325 8.430 -4.065 1.00 0.00 C ATOM 254 CG GLU A 20 -11.937 9.773 -3.458 1.00 0.00 C ATOM 255 CD GLU A 20 -12.507 9.876 -2.043 1.00 0.00 C ATOM 256 OE1 GLU A 20 -12.115 9.078 -1.208 1.00 0.00 O ATOM 257 OE2 GLU A 20 -13.327 10.751 -1.819 1.00 0.00 O ATOM 0 H GLU A 20 -14.328 6.946 -6.030 1.00 0.00 H new ATOM 0 HA GLU A 20 -14.279 9.276 -4.398 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -12.490 7.696 -3.276 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.513 8.052 -4.687 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.852 9.873 -3.433 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -12.318 10.587 -4.075 1.00 0.00 H new ATOM 264 N TYR A 21 -12.516 8.412 -6.972 1.00 0.00 N ATOM 265 CA TYR A 21 -12.088 8.845 -8.331 1.00 0.00 C ATOM 266 C TYR A 21 -11.085 7.841 -8.884 1.00 0.00 C ATOM 267 O TYR A 21 -11.168 7.435 -10.026 1.00 0.00 O ATOM 268 CB TYR A 21 -11.424 10.227 -8.262 1.00 0.00 C ATOM 269 CG TYR A 21 -10.198 10.155 -7.386 1.00 0.00 C ATOM 270 CD1 TYR A 21 -8.954 9.837 -7.946 1.00 0.00 C ATOM 271 CD2 TYR A 21 -10.304 10.405 -6.016 1.00 0.00 C ATOM 272 CE1 TYR A 21 -7.818 9.771 -7.133 1.00 0.00 C ATOM 273 CE2 TYR A 21 -9.169 10.339 -5.201 1.00 0.00 C ATOM 274 CZ TYR A 21 -7.925 10.022 -5.760 1.00 0.00 C ATOM 275 OH TYR A 21 -6.804 9.957 -4.958 1.00 0.00 O ATOM 0 H TYR A 21 -12.182 7.489 -6.695 1.00 0.00 H new ATOM 0 HA TYR A 21 -12.963 8.899 -8.978 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -11.149 10.560 -9.263 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -12.126 10.960 -7.863 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -8.872 9.643 -9.005 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.264 10.650 -5.585 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -6.859 9.526 -7.564 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.252 10.532 -4.142 1.00 0.00 H new ATOM 0 HH TYR A 21 -7.052 10.159 -4.032 1.00 0.00 H new ATOM 285 N ILE A 22 -10.124 7.435 -8.089 1.00 0.00 N ATOM 286 CA ILE A 22 -9.124 6.463 -8.599 1.00 0.00 C ATOM 287 C ILE A 22 -9.682 5.061 -8.513 1.00 0.00 C ATOM 288 O ILE A 22 -9.046 4.111 -8.905 1.00 0.00 O ATOM 289 CB ILE A 22 -7.810 6.570 -7.801 1.00 0.00 C ATOM 290 CG1 ILE A 22 -6.972 5.301 -7.956 1.00 0.00 C ATOM 291 CG2 ILE A 22 -8.126 6.737 -6.359 1.00 0.00 C ATOM 292 CD1 ILE A 22 -5.487 5.651 -7.829 1.00 0.00 C ATOM 0 H ILE A 22 -9.995 7.734 -7.122 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.908 6.694 -9.642 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.249 7.424 -8.182 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.251 4.573 -7.195 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.166 4.840 -8.924 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -7.199 6.813 -5.790 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.714 7.644 -6.218 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -8.697 5.877 -6.010 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.889 4.746 -7.939 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.213 6.364 -8.607 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.300 6.092 -6.850 1.00 0.00 H new ATOM 304 N GLY A 23 -10.872 4.906 -8.046 1.00 0.00 N ATOM 305 CA GLY A 23 -11.436 3.546 -8.002 1.00 0.00 C ATOM 306 C GLY A 23 -11.381 2.977 -9.422 1.00 0.00 C ATOM 307 O GLY A 23 -11.452 1.782 -9.632 1.00 0.00 O ATOM 0 H GLY A 23 -11.475 5.651 -7.696 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.868 2.918 -7.315 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.463 3.569 -7.638 1.00 0.00 H new ATOM 311 N TYR A 24 -11.241 3.846 -10.404 1.00 0.00 N ATOM 312 CA TYR A 24 -11.163 3.396 -11.811 1.00 0.00 C ATOM 313 C TYR A 24 -10.300 2.108 -11.899 1.00 0.00 C ATOM 314 O TYR A 24 -10.536 1.296 -12.770 1.00 0.00 O ATOM 315 CB TYR A 24 -10.701 4.647 -12.711 1.00 0.00 C ATOM 316 CG TYR A 24 -9.282 4.591 -13.217 1.00 0.00 C ATOM 317 CD1 TYR A 24 -8.745 3.423 -13.698 1.00 0.00 C ATOM 318 CD2 TYR A 24 -8.501 5.760 -13.182 1.00 0.00 C ATOM 319 CE1 TYR A 24 -7.462 3.382 -14.133 1.00 0.00 C ATOM 320 CE2 TYR A 24 -7.187 5.728 -13.626 1.00 0.00 C ATOM 321 CZ TYR A 24 -6.658 4.531 -14.105 1.00 0.00 C ATOM 322 OH TYR A 24 -5.352 4.477 -14.551 1.00 0.00 O ATOM 0 H TYR A 24 -11.178 4.856 -10.274 1.00 0.00 H new ATOM 0 HA TYR A 24 -12.126 3.089 -12.219 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -11.371 4.724 -13.567 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -10.825 5.559 -12.126 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.350 2.529 -13.730 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -8.924 6.682 -12.810 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -7.054 2.454 -14.505 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -6.581 6.621 -13.601 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.939 5.361 -14.463 1.00 0.00 H new ATOM 332 N ALA A 25 -9.351 1.883 -10.960 1.00 0.00 N ATOM 333 CA ALA A 25 -8.505 0.580 -10.972 1.00 0.00 C ATOM 334 C ALA A 25 -6.997 0.883 -10.837 1.00 0.00 C ATOM 335 O ALA A 25 -6.184 0.371 -11.581 1.00 0.00 O ATOM 336 CB ALA A 25 -8.714 -0.201 -12.272 1.00 0.00 C ATOM 0 H ALA A 25 -9.129 2.529 -10.202 1.00 0.00 H new ATOM 0 HA ALA A 25 -8.839 -0.013 -10.120 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.110 -1.108 -12.253 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.766 -0.468 -12.371 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.415 0.416 -13.119 1.00 0.00 H new ATOM 342 N TRP A 26 -6.626 1.717 -9.915 1.00 0.00 N ATOM 343 CA TRP A 26 -5.186 2.067 -9.750 1.00 0.00 C ATOM 344 C TRP A 26 -4.934 2.552 -8.356 1.00 0.00 C ATOM 345 O TRP A 26 -3.934 3.183 -8.078 1.00 0.00 O ATOM 346 CB TRP A 26 -4.812 3.188 -10.696 1.00 0.00 C ATOM 347 CG TRP A 26 -5.890 4.250 -10.737 1.00 0.00 C ATOM 348 CD1 TRP A 26 -7.197 4.015 -10.896 1.00 0.00 C ATOM 349 CD2 TRP A 26 -5.762 5.700 -10.645 1.00 0.00 C ATOM 350 NE1 TRP A 26 -7.877 5.194 -10.881 1.00 0.00 N ATOM 351 CE2 TRP A 26 -7.040 6.265 -10.767 1.00 0.00 C ATOM 352 CE3 TRP A 26 -4.681 6.561 -10.480 1.00 0.00 C ATOM 353 CZ2 TRP A 26 -7.250 7.631 -10.734 1.00 0.00 C ATOM 354 CZ3 TRP A 26 -4.876 7.957 -10.441 1.00 0.00 C ATOM 355 CH2 TRP A 26 -6.166 8.490 -10.578 1.00 0.00 C ATOM 0 H TRP A 26 -7.259 2.177 -9.261 1.00 0.00 H new ATOM 0 HA TRP A 26 -4.595 1.176 -9.960 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.869 3.635 -10.380 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -4.655 2.786 -11.697 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -7.644 3.039 -11.018 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -8.892 5.268 -10.947 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -3.685 6.157 -10.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -8.249 8.029 -10.829 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -4.031 8.616 -10.306 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -6.317 9.559 -10.563 1.00 0.00 H new ATOM 366 N ALA A 27 -5.814 2.296 -7.482 1.00 0.00 N ATOM 367 CA ALA A 27 -5.617 2.773 -6.124 1.00 0.00 C ATOM 368 C ALA A 27 -4.509 1.944 -5.461 1.00 0.00 C ATOM 369 O ALA A 27 -3.643 2.460 -4.764 1.00 0.00 O ATOM 370 CB ALA A 27 -6.917 2.630 -5.331 1.00 0.00 C ATOM 0 H ALA A 27 -6.673 1.771 -7.646 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.329 3.824 -6.141 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.764 2.989 -4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.701 3.217 -5.809 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.214 1.582 -5.305 1.00 0.00 H new ATOM 376 N MET A 28 -4.540 0.657 -5.670 1.00 0.00 N ATOM 377 CA MET A 28 -3.532 -0.226 -5.074 1.00 0.00 C ATOM 378 C MET A 28 -2.129 0.192 -5.520 1.00 0.00 C ATOM 379 O MET A 28 -1.160 -0.053 -4.842 1.00 0.00 O ATOM 380 CB MET A 28 -3.794 -1.666 -5.516 1.00 0.00 C ATOM 381 CG MET A 28 -4.133 -2.523 -4.294 1.00 0.00 C ATOM 382 SD MET A 28 -3.621 -4.233 -4.596 1.00 0.00 S ATOM 383 CE MET A 28 -3.440 -4.725 -2.864 1.00 0.00 C ATOM 0 H MET A 28 -5.240 0.183 -6.241 1.00 0.00 H new ATOM 0 HA MET A 28 -3.596 -0.153 -3.988 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.616 -1.694 -6.232 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.916 -2.067 -6.022 1.00 0.00 H new ATOM 0 HG2 MET A 28 -3.628 -2.132 -3.411 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.204 -2.483 -4.094 1.00 0.00 H new ATOM 0 HE1 MET A 28 -3.022 -5.731 -2.813 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.773 -4.029 -2.356 1.00 0.00 H new ATOM 0 HE3 MET A 28 -4.416 -4.712 -2.378 1.00 0.00 H new ATOM 393 N VAL A 29 -2.011 0.810 -6.659 1.00 0.00 N ATOM 394 CA VAL A 29 -0.662 1.227 -7.139 1.00 0.00 C ATOM 395 C VAL A 29 0.024 2.087 -6.075 1.00 0.00 C ATOM 396 O VAL A 29 1.192 1.919 -5.786 1.00 0.00 O ATOM 397 CB VAL A 29 -0.806 2.035 -8.428 1.00 0.00 C ATOM 398 CG1 VAL A 29 0.536 2.675 -8.783 1.00 0.00 C ATOM 399 CG2 VAL A 29 -1.243 1.106 -9.563 1.00 0.00 C ATOM 0 H VAL A 29 -2.786 1.045 -7.279 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.059 0.339 -7.329 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.553 2.816 -8.286 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.432 3.251 -9.703 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.849 3.335 -7.974 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.284 1.896 -8.926 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.346 1.680 -10.484 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.494 0.326 -9.704 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.200 0.649 -9.311 1.00 0.00 H new ATOM 409 N VAL A 30 -0.690 3.010 -5.494 1.00 0.00 N ATOM 410 CA VAL A 30 -0.075 3.883 -4.454 1.00 0.00 C ATOM 411 C VAL A 30 0.095 3.098 -3.150 1.00 0.00 C ATOM 412 O VAL A 30 1.128 3.156 -2.510 1.00 0.00 O ATOM 413 CB VAL A 30 -0.979 5.091 -4.207 1.00 0.00 C ATOM 414 CG1 VAL A 30 -0.263 6.086 -3.293 1.00 0.00 C ATOM 415 CG2 VAL A 30 -1.298 5.768 -5.543 1.00 0.00 C ATOM 0 H VAL A 30 -1.672 3.198 -5.694 1.00 0.00 H new ATOM 0 HA VAL A 30 0.902 4.220 -4.799 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.904 4.762 -3.733 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.908 6.947 -3.117 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.032 5.605 -2.342 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.661 6.416 -3.767 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.943 6.630 -5.369 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.372 6.097 -6.015 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.807 5.060 -6.197 1.00 0.00 H new ATOM 425 N VAL A 31 -0.908 2.365 -2.748 1.00 0.00 N ATOM 426 CA VAL A 31 -0.792 1.583 -1.480 1.00 0.00 C ATOM 427 C VAL A 31 0.521 0.784 -1.484 1.00 0.00 C ATOM 428 O VAL A 31 1.330 0.873 -0.569 1.00 0.00 O ATOM 429 CB VAL A 31 -1.978 0.619 -1.367 1.00 0.00 C ATOM 430 CG1 VAL A 31 -1.706 -0.407 -0.266 1.00 0.00 C ATOM 431 CG2 VAL A 31 -3.244 1.408 -1.021 1.00 0.00 C ATOM 0 H VAL A 31 -1.798 2.273 -3.238 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.795 2.266 -0.631 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.114 0.103 -2.317 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.552 -1.091 -0.189 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.805 -0.970 -0.508 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.567 0.108 0.685 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.089 0.724 -0.940 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.103 1.924 -0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.443 2.139 -1.805 1.00 0.00 H new ATOM 441 N ILE A 32 0.738 -0.004 -2.497 1.00 0.00 N ATOM 442 CA ILE A 32 1.976 -0.807 -2.556 1.00 0.00 C ATOM 443 C ILE A 32 3.177 0.086 -2.556 1.00 0.00 C ATOM 444 O ILE A 32 4.054 -0.094 -1.784 1.00 0.00 O ATOM 445 CB ILE A 32 1.983 -1.639 -3.801 1.00 0.00 C ATOM 446 CG1 ILE A 32 3.329 -2.355 -3.932 1.00 0.00 C ATOM 447 CG2 ILE A 32 1.752 -0.753 -5.024 1.00 0.00 C ATOM 448 CD1 ILE A 32 3.555 -3.245 -2.708 1.00 0.00 C ATOM 0 H ILE A 32 0.105 -0.123 -3.288 1.00 0.00 H new ATOM 0 HA ILE A 32 2.010 -1.454 -1.680 1.00 0.00 H new ATOM 0 HB ILE A 32 1.183 -2.377 -3.741 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.346 -2.957 -4.841 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.134 -1.625 -4.018 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.759 -1.367 -5.925 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.788 -0.252 -4.934 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.544 -0.007 -5.088 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.514 -3.755 -2.801 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.556 -2.631 -1.807 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.756 -3.983 -2.643 1.00 0.00 H new ATOM 460 N VAL A 33 3.236 1.062 -3.415 1.00 0.00 N ATOM 461 CA VAL A 33 4.430 1.947 -3.410 1.00 0.00 C ATOM 462 C VAL A 33 4.741 2.320 -1.972 1.00 0.00 C ATOM 463 O VAL A 33 5.872 2.584 -1.615 1.00 0.00 O ATOM 464 CB VAL A 33 4.156 3.203 -4.244 1.00 0.00 C ATOM 465 CG1 VAL A 33 5.312 4.195 -4.087 1.00 0.00 C ATOM 466 CG2 VAL A 33 4.019 2.812 -5.718 1.00 0.00 C ATOM 0 H VAL A 33 2.522 1.283 -4.109 1.00 0.00 H new ATOM 0 HA VAL A 33 5.284 1.431 -3.849 1.00 0.00 H new ATOM 0 HB VAL A 33 3.234 3.670 -3.899 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.111 5.085 -4.683 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.412 4.475 -3.038 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.238 3.732 -4.428 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.824 3.703 -6.314 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.943 2.343 -6.057 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.193 2.111 -5.833 1.00 0.00 H new ATOM 476 N GLY A 34 3.754 2.288 -1.126 1.00 0.00 N ATOM 477 CA GLY A 34 4.019 2.581 0.299 1.00 0.00 C ATOM 478 C GLY A 34 4.850 1.424 0.832 1.00 0.00 C ATOM 479 O GLY A 34 5.897 1.604 1.420 1.00 0.00 O ATOM 0 H GLY A 34 2.785 2.073 -1.360 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.554 3.525 0.408 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.086 2.677 0.855 1.00 0.00 H new ATOM 483 N ALA A 35 4.382 0.224 0.607 1.00 0.00 N ATOM 484 CA ALA A 35 5.127 -0.982 1.072 1.00 0.00 C ATOM 485 C ALA A 35 6.485 -1.118 0.328 1.00 0.00 C ATOM 486 O ALA A 35 7.503 -1.336 0.946 1.00 0.00 O ATOM 487 CB ALA A 35 4.281 -2.228 0.808 1.00 0.00 C ATOM 0 H ALA A 35 3.509 0.027 0.117 1.00 0.00 H new ATOM 0 HA ALA A 35 5.325 -0.878 2.139 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.821 -3.113 1.146 1.00 0.00 H new ATOM 0 HB2 ALA A 35 3.338 -2.149 1.350 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.080 -2.312 -0.260 1.00 0.00 H new ATOM 493 N THR A 36 6.517 -1.011 -0.994 1.00 0.00 N ATOM 494 CA THR A 36 7.821 -1.160 -1.711 1.00 0.00 C ATOM 495 C THR A 36 8.797 -0.065 -1.263 1.00 0.00 C ATOM 496 O THR A 36 9.806 -0.333 -0.643 1.00 0.00 O ATOM 497 CB THR A 36 7.590 -1.044 -3.218 1.00 0.00 C ATOM 498 OG1 THR A 36 6.698 -2.067 -3.642 1.00 0.00 O ATOM 499 CG2 THR A 36 8.923 -1.192 -3.949 1.00 0.00 C ATOM 0 H THR A 36 5.708 -0.830 -1.588 1.00 0.00 H new ATOM 0 HA THR A 36 8.245 -2.136 -1.476 1.00 0.00 H new ATOM 0 HB THR A 36 7.157 -0.070 -3.446 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.549 -1.991 -4.608 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.760 -1.110 -5.024 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.605 -0.406 -3.624 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.357 -2.166 -3.722 1.00 0.00 H new ATOM 507 N ILE A 37 8.504 1.162 -1.581 1.00 0.00 N ATOM 508 CA ILE A 37 9.411 2.284 -1.187 1.00 0.00 C ATOM 509 C ILE A 37 9.485 2.378 0.338 1.00 0.00 C ATOM 510 O ILE A 37 10.358 3.017 0.893 1.00 0.00 O ATOM 511 CB ILE A 37 8.849 3.585 -1.738 1.00 0.00 C ATOM 512 CG1 ILE A 37 9.041 3.622 -3.258 1.00 0.00 C ATOM 513 CG2 ILE A 37 9.580 4.773 -1.105 1.00 0.00 C ATOM 514 CD1 ILE A 37 7.988 2.743 -3.935 1.00 0.00 C ATOM 0 H ILE A 37 7.672 1.443 -2.100 1.00 0.00 H new ATOM 0 HA ILE A 37 10.409 2.104 -1.586 1.00 0.00 H new ATOM 0 HB ILE A 37 7.787 3.646 -1.502 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.959 4.647 -3.619 1.00 0.00 H new ATOM 0 HG13 ILE A 37 10.041 3.272 -3.516 1.00 0.00 H new ATOM 0 HG21 ILE A 37 9.174 5.703 -1.502 1.00 0.00 H new ATOM 0 HG22 ILE A 37 9.443 4.750 -0.024 1.00 0.00 H new ATOM 0 HG23 ILE A 37 10.643 4.712 -1.338 1.00 0.00 H new ATOM 0 HD11 ILE A 37 8.129 2.773 -5.015 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.091 1.716 -3.584 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.993 3.113 -3.689 1.00 0.00 H new ATOM 526 N GLY A 38 8.578 1.750 1.010 1.00 0.00 N ATOM 527 CA GLY A 38 8.580 1.794 2.501 1.00 0.00 C ATOM 528 C GLY A 38 9.686 0.892 3.014 1.00 0.00 C ATOM 529 O GLY A 38 10.709 1.349 3.478 1.00 0.00 O ATOM 0 H GLY A 38 7.825 1.201 0.595 1.00 0.00 H new ATOM 0 HA2 GLY A 38 8.734 2.816 2.848 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.615 1.467 2.890 1.00 0.00 H new ATOM 533 N ILE A 39 9.503 -0.391 2.914 1.00 0.00 N ATOM 534 CA ILE A 39 10.555 -1.323 3.372 1.00 0.00 C ATOM 535 C ILE A 39 11.794 -1.123 2.502 1.00 0.00 C ATOM 536 O ILE A 39 12.860 -1.623 2.799 1.00 0.00 O ATOM 537 CB ILE A 39 10.062 -2.765 3.234 1.00 0.00 C ATOM 538 CG1 ILE A 39 11.040 -3.708 3.941 1.00 0.00 C ATOM 539 CG2 ILE A 39 9.981 -3.138 1.753 1.00 0.00 C ATOM 540 CD1 ILE A 39 10.280 -4.920 4.483 1.00 0.00 C ATOM 0 H ILE A 39 8.666 -0.833 2.533 1.00 0.00 H new ATOM 0 HA ILE A 39 10.795 -1.128 4.417 1.00 0.00 H new ATOM 0 HB ILE A 39 9.075 -2.855 3.687 1.00 0.00 H new ATOM 0 HG12 ILE A 39 11.815 -4.032 3.247 1.00 0.00 H new ATOM 0 HG13 ILE A 39 11.541 -3.185 4.756 1.00 0.00 H new ATOM 0 HG21 ILE A 39 9.630 -4.165 1.655 1.00 0.00 H new ATOM 0 HG22 ILE A 39 9.287 -2.467 1.246 1.00 0.00 H new ATOM 0 HG23 ILE A 39 10.968 -3.048 1.300 1.00 0.00 H new ATOM 0 HD11 ILE A 39 10.976 -5.591 4.986 1.00 0.00 H new ATOM 0 HD12 ILE A 39 9.521 -4.587 5.191 1.00 0.00 H new ATOM 0 HD13 ILE A 39 9.800 -5.447 3.658 1.00 0.00 H new ATOM 552 N LYS A 40 11.665 -0.390 1.419 1.00 0.00 N ATOM 553 CA LYS A 40 12.847 -0.165 0.537 1.00 0.00 C ATOM 554 C LYS A 40 13.831 0.788 1.230 1.00 0.00 C ATOM 555 O LYS A 40 14.973 0.449 1.474 1.00 0.00 O ATOM 556 CB LYS A 40 12.384 0.451 -0.788 1.00 0.00 C ATOM 557 CG LYS A 40 13.594 0.987 -1.559 1.00 0.00 C ATOM 558 CD LYS A 40 13.586 2.519 -1.525 1.00 0.00 C ATOM 559 CE LYS A 40 14.841 3.053 -2.220 1.00 0.00 C ATOM 560 NZ LYS A 40 15.755 3.654 -1.207 1.00 0.00 N ATOM 0 H LYS A 40 10.800 0.056 1.114 1.00 0.00 H new ATOM 0 HA LYS A 40 13.342 -1.117 0.343 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.862 -0.297 -1.385 1.00 0.00 H new ATOM 0 HB3 LYS A 40 11.676 1.257 -0.597 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.516 0.608 -1.118 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.566 0.636 -2.590 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.693 2.899 -2.021 1.00 0.00 H new ATOM 0 HD3 LYS A 40 13.552 2.870 -0.494 1.00 0.00 H new ATOM 0 HE2 LYS A 40 15.348 2.246 -2.749 1.00 0.00 H new ATOM 0 HE3 LYS A 40 14.567 3.799 -2.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 16.727 3.659 -1.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 15.456 4.629 -1.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 15.720 3.093 -0.332 1.00 0.00 H new ATOM 574 N LEU A 41 13.396 1.979 1.545 1.00 0.00 N ATOM 575 CA LEU A 41 14.303 2.957 2.214 1.00 0.00 C ATOM 576 C LEU A 41 14.509 2.561 3.680 1.00 0.00 C ATOM 577 O LEU A 41 15.512 2.884 4.284 1.00 0.00 O ATOM 578 CB LEU A 41 13.675 4.353 2.150 1.00 0.00 C ATOM 579 CG LEU A 41 14.753 5.385 1.818 1.00 0.00 C ATOM 580 CD1 LEU A 41 14.095 6.650 1.262 1.00 0.00 C ATOM 581 CD2 LEU A 41 15.532 5.733 3.089 1.00 0.00 C ATOM 0 H LEU A 41 12.450 2.317 1.368 1.00 0.00 H new ATOM 0 HA LEU A 41 15.267 2.960 1.705 1.00 0.00 H new ATOM 0 HB2 LEU A 41 12.890 4.376 1.394 1.00 0.00 H new ATOM 0 HB3 LEU A 41 13.206 4.596 3.103 1.00 0.00 H new ATOM 0 HG LEU A 41 15.434 4.973 1.074 1.00 0.00 H new ATOM 0 HD11 LEU A 41 14.863 7.386 1.025 1.00 0.00 H new ATOM 0 HD12 LEU A 41 13.538 6.403 0.358 1.00 0.00 H new ATOM 0 HD13 LEU A 41 13.414 7.063 2.006 1.00 0.00 H new ATOM 0 HD21 LEU A 41 16.301 6.469 2.854 1.00 0.00 H new ATOM 0 HD22 LEU A 41 14.850 6.146 3.832 1.00 0.00 H new ATOM 0 HD23 LEU A 41 16.000 4.833 3.487 1.00 0.00 H new ATOM 593 N PHE A 42 13.565 1.871 4.258 1.00 0.00 N ATOM 594 CA PHE A 42 13.705 1.463 5.686 1.00 0.00 C ATOM 595 C PHE A 42 14.730 0.331 5.803 1.00 0.00 C ATOM 596 O PHE A 42 15.687 0.422 6.546 1.00 0.00 O ATOM 597 CB PHE A 42 12.351 0.981 6.211 1.00 0.00 C ATOM 598 CG PHE A 42 11.775 2.020 7.143 1.00 0.00 C ATOM 599 CD1 PHE A 42 12.167 2.047 8.487 1.00 0.00 C ATOM 600 CD2 PHE A 42 10.848 2.955 6.665 1.00 0.00 C ATOM 601 CE1 PHE A 42 11.634 3.010 9.353 1.00 0.00 C ATOM 602 CE2 PHE A 42 10.315 3.918 7.530 1.00 0.00 C ATOM 603 CZ PHE A 42 10.708 3.945 8.875 1.00 0.00 C ATOM 0 H PHE A 42 12.702 1.572 3.804 1.00 0.00 H new ATOM 0 HA PHE A 42 14.043 2.316 6.274 1.00 0.00 H new ATOM 0 HB2 PHE A 42 11.668 0.804 5.380 1.00 0.00 H new ATOM 0 HB3 PHE A 42 12.469 0.032 6.735 1.00 0.00 H new ATOM 0 HD1 PHE A 42 12.881 1.325 8.856 1.00 0.00 H new ATOM 0 HD2 PHE A 42 10.544 2.933 5.629 1.00 0.00 H new ATOM 0 HE1 PHE A 42 11.937 3.031 10.389 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.601 4.640 7.161 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.296 4.687 9.543 1.00 0.00 H new ATOM 613 N LYS A 43 14.533 -0.735 5.082 1.00 0.00 N ATOM 614 CA LYS A 43 15.492 -1.873 5.156 1.00 0.00 C ATOM 615 C LYS A 43 16.848 -1.444 4.591 1.00 0.00 C ATOM 616 O LYS A 43 17.872 -2.004 4.921 1.00 0.00 O ATOM 617 CB LYS A 43 14.951 -3.050 4.344 1.00 0.00 C ATOM 618 CG LYS A 43 15.366 -4.362 5.011 1.00 0.00 C ATOM 619 CD LYS A 43 14.308 -5.431 4.736 1.00 0.00 C ATOM 620 CE LYS A 43 14.259 -5.729 3.237 1.00 0.00 C ATOM 621 NZ LYS A 43 13.637 -7.065 3.018 1.00 0.00 N ATOM 0 H LYS A 43 13.749 -0.869 4.444 1.00 0.00 H new ATOM 0 HA LYS A 43 15.614 -2.173 6.197 1.00 0.00 H new ATOM 0 HB2 LYS A 43 13.865 -2.991 4.277 1.00 0.00 H new ATOM 0 HB3 LYS A 43 15.335 -3.010 3.325 1.00 0.00 H new ATOM 0 HG2 LYS A 43 16.334 -4.686 4.629 1.00 0.00 H new ATOM 0 HG3 LYS A 43 15.480 -4.216 6.085 1.00 0.00 H new ATOM 0 HD2 LYS A 43 14.542 -6.340 5.290 1.00 0.00 H new ATOM 0 HD3 LYS A 43 13.332 -5.089 5.081 1.00 0.00 H new ATOM 0 HE2 LYS A 43 13.685 -4.959 2.721 1.00 0.00 H new ATOM 0 HE3 LYS A 43 15.265 -5.711 2.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 13.603 -7.269 1.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 14.202 -7.794 3.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 12.671 -7.066 3.404 1.00 0.00 H new ATOM 635 N LYS A 44 16.865 -0.453 3.743 1.00 0.00 N ATOM 636 CA LYS A 44 18.158 0.009 3.164 1.00 0.00 C ATOM 637 C LYS A 44 18.994 0.660 4.263 1.00 0.00 C ATOM 638 O LYS A 44 20.191 0.826 4.135 1.00 0.00 O ATOM 639 CB LYS A 44 17.884 1.033 2.062 1.00 0.00 C ATOM 640 CG LYS A 44 19.198 1.415 1.378 1.00 0.00 C ATOM 641 CD LYS A 44 18.934 2.508 0.340 1.00 0.00 C ATOM 642 CE LYS A 44 19.103 1.930 -1.065 1.00 0.00 C ATOM 643 NZ LYS A 44 19.414 3.030 -2.021 1.00 0.00 N ATOM 0 H LYS A 44 16.040 0.057 3.426 1.00 0.00 H new ATOM 0 HA LYS A 44 18.697 -0.840 2.745 1.00 0.00 H new ATOM 0 HB2 LYS A 44 17.189 0.619 1.331 1.00 0.00 H new ATOM 0 HB3 LYS A 44 17.411 1.920 2.485 1.00 0.00 H new ATOM 0 HG2 LYS A 44 19.917 1.767 2.118 1.00 0.00 H new ATOM 0 HG3 LYS A 44 19.638 0.541 0.898 1.00 0.00 H new ATOM 0 HD2 LYS A 44 17.926 2.905 0.463 1.00 0.00 H new ATOM 0 HD3 LYS A 44 19.624 3.339 0.488 1.00 0.00 H new ATOM 0 HE2 LYS A 44 19.904 1.191 -1.072 1.00 0.00 H new ATOM 0 HE3 LYS A 44 18.192 1.415 -1.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 19.445 2.650 -2.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 18.678 3.762 -1.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 20.337 3.447 -1.783 1.00 0.00 H new ATOM 657 N PHE A 45 18.367 1.034 5.341 1.00 0.00 N ATOM 658 CA PHE A 45 19.115 1.683 6.456 1.00 0.00 C ATOM 659 C PHE A 45 20.310 0.814 6.860 1.00 0.00 C ATOM 660 O PHE A 45 21.302 1.307 7.356 1.00 0.00 O ATOM 661 CB PHE A 45 18.186 1.859 7.657 1.00 0.00 C ATOM 662 CG PHE A 45 18.394 3.231 8.250 1.00 0.00 C ATOM 663 CD1 PHE A 45 17.716 4.333 7.716 1.00 0.00 C ATOM 664 CD2 PHE A 45 19.266 3.401 9.331 1.00 0.00 C ATOM 665 CE1 PHE A 45 17.911 5.607 8.264 1.00 0.00 C ATOM 666 CE2 PHE A 45 19.461 4.674 9.880 1.00 0.00 C ATOM 667 CZ PHE A 45 18.783 5.777 9.346 1.00 0.00 C ATOM 0 H PHE A 45 17.366 0.919 5.500 1.00 0.00 H new ATOM 0 HA PHE A 45 19.476 2.657 6.125 1.00 0.00 H new ATOM 0 HB2 PHE A 45 17.148 1.737 7.349 1.00 0.00 H new ATOM 0 HB3 PHE A 45 18.389 1.092 8.404 1.00 0.00 H new ATOM 0 HD1 PHE A 45 17.043 4.201 6.882 1.00 0.00 H new ATOM 0 HD2 PHE A 45 19.789 2.550 9.742 1.00 0.00 H new ATOM 0 HE1 PHE A 45 17.389 6.458 7.852 1.00 0.00 H new ATOM 0 HE2 PHE A 45 20.134 4.805 10.715 1.00 0.00 H new ATOM 0 HZ PHE A 45 18.933 6.759 9.769 1.00 0.00 H new ATOM 677 N THR A 46 20.225 -0.475 6.646 1.00 0.00 N ATOM 678 CA THR A 46 21.348 -1.371 7.007 1.00 0.00 C ATOM 679 C THR A 46 20.846 -2.815 7.084 1.00 0.00 C ATOM 680 O THR A 46 21.167 -3.546 7.999 1.00 0.00 O ATOM 681 CB THR A 46 21.932 -0.961 8.366 1.00 0.00 C ATOM 682 OG1 THR A 46 22.703 -2.034 8.891 1.00 0.00 O ATOM 683 CG2 THR A 46 20.795 -0.628 9.333 1.00 0.00 C ATOM 0 H THR A 46 19.417 -0.941 6.233 1.00 0.00 H new ATOM 0 HA THR A 46 22.124 -1.292 6.246 1.00 0.00 H new ATOM 0 HB THR A 46 22.567 -0.084 8.239 1.00 0.00 H new ATOM 0 HG1 THR A 46 22.124 -2.810 9.042 1.00 0.00 H new ATOM 0 HG21 THR A 46 21.211 -0.337 10.298 1.00 0.00 H new ATOM 0 HG22 THR A 46 20.204 0.194 8.930 1.00 0.00 H new ATOM 0 HG23 THR A 46 20.159 -1.504 9.462 1.00 0.00 H new ATOM 691 N SER A 47 20.061 -3.231 6.126 1.00 0.00 N ATOM 692 CA SER A 47 19.538 -4.628 6.136 1.00 0.00 C ATOM 693 C SER A 47 19.114 -5.014 7.556 1.00 0.00 C ATOM 694 O SER A 47 19.151 -6.169 7.932 1.00 0.00 O ATOM 695 CB SER A 47 20.628 -5.584 5.653 1.00 0.00 C ATOM 696 OG SER A 47 20.023 -6.693 4.998 1.00 0.00 O ATOM 0 H SER A 47 19.759 -2.662 5.335 1.00 0.00 H new ATOM 0 HA SER A 47 18.675 -4.693 5.473 1.00 0.00 H new ATOM 0 HB2 SER A 47 21.304 -5.068 4.971 1.00 0.00 H new ATOM 0 HB3 SER A 47 21.227 -5.927 6.497 1.00 0.00 H new ATOM 0 HG SER A 47 20.719 -7.308 4.685 1.00 0.00 H new ATOM 702 N LYS A 48 18.709 -4.059 8.347 1.00 0.00 N ATOM 703 CA LYS A 48 18.281 -4.376 9.740 1.00 0.00 C ATOM 704 C LYS A 48 17.071 -3.516 10.110 1.00 0.00 C ATOM 705 O LYS A 48 16.091 -4.002 10.638 1.00 0.00 O ATOM 706 CB LYS A 48 19.429 -4.081 10.708 1.00 0.00 C ATOM 707 CG LYS A 48 20.385 -5.274 10.746 1.00 0.00 C ATOM 708 CD LYS A 48 20.169 -6.061 12.040 1.00 0.00 C ATOM 709 CE LYS A 48 20.571 -7.522 11.822 1.00 0.00 C ATOM 710 NZ LYS A 48 20.436 -8.271 13.104 1.00 0.00 N ATOM 0 H LYS A 48 18.656 -3.073 8.090 1.00 0.00 H new ATOM 0 HA LYS A 48 18.013 -5.430 9.805 1.00 0.00 H new ATOM 0 HB2 LYS A 48 19.962 -3.184 10.393 1.00 0.00 H new ATOM 0 HB3 LYS A 48 19.036 -3.885 11.706 1.00 0.00 H new ATOM 0 HG2 LYS A 48 20.214 -5.918 9.883 1.00 0.00 H new ATOM 0 HG3 LYS A 48 21.417 -4.928 10.686 1.00 0.00 H new ATOM 0 HD2 LYS A 48 20.761 -5.626 12.846 1.00 0.00 H new ATOM 0 HD3 LYS A 48 19.124 -6.002 12.344 1.00 0.00 H new ATOM 0 HE2 LYS A 48 19.940 -7.974 11.056 1.00 0.00 H new ATOM 0 HE3 LYS A 48 21.598 -7.578 11.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 20.709 -9.264 12.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 21.056 -7.845 13.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 19.449 -8.228 13.429 1.00 0.00 H new ATOM 724 N ALA A 49 17.132 -2.241 9.835 1.00 0.00 N ATOM 725 CA ALA A 49 15.986 -1.349 10.169 1.00 0.00 C ATOM 726 C ALA A 49 14.674 -2.033 9.780 1.00 0.00 C ATOM 727 O ALA A 49 13.955 -2.540 10.619 1.00 0.00 O ATOM 728 CB ALA A 49 16.125 -0.036 9.399 1.00 0.00 C ATOM 0 H ALA A 49 17.927 -1.779 9.393 1.00 0.00 H new ATOM 0 HA ALA A 49 15.983 -1.145 11.240 1.00 0.00 H new ATOM 0 HB1 ALA A 49 15.288 0.618 9.642 1.00 0.00 H new ATOM 0 HB2 ALA A 49 17.059 0.452 9.677 1.00 0.00 H new ATOM 0 HB3 ALA A 49 16.127 -0.241 8.328 1.00 0.00 H new ATOM 734 N SER A 50 14.354 -2.052 8.514 1.00 0.00 N ATOM 735 CA SER A 50 13.089 -2.702 8.075 1.00 0.00 C ATOM 736 C SER A 50 11.911 -2.084 8.828 1.00 0.00 C ATOM 737 O SER A 50 11.883 -0.870 8.949 1.00 0.00 O ATOM 738 CB SER A 50 13.155 -4.199 8.373 1.00 0.00 C ATOM 739 OG SER A 50 12.727 -4.924 7.226 1.00 0.00 O ATOM 740 OXT SER A 50 11.057 -2.834 9.272 1.00 0.00 O ATOM 0 H SER A 50 14.915 -1.645 7.766 1.00 0.00 H new ATOM 0 HA SER A 50 12.956 -2.551 7.004 1.00 0.00 H new ATOM 0 HB2 SER A 50 14.173 -4.484 8.639 1.00 0.00 H new ATOM 0 HB3 SER A 50 12.522 -4.440 9.227 1.00 0.00 H new ATOM 0 HG SER A 50 12.769 -5.885 7.412 1.00 0.00 H new TER 746 SER A 50