USER MOD reduce.3.24.130724 H: found=0, std=0, add=428, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 428 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 8 ASN : amide:sc= -0.0868 K(o=-0.087,f=-2.5!) USER MOD Set 1.2: A 55 THR OG1 : rot 180:sc=3.79e-06 USER MOD Set 2.1: A 44 THR OG1 : rot 180:sc= 0.661 USER MOD Set 2.2: A 53 THR OG1 : rot 131:sc= 0.93 USER MOD Single : A 1 THR N :NH3+ -160:sc= 0.285 (180deg=-0.259) USER MOD Single : A 1 THR OG1 : rot 48:sc= 0.378 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -142:sc= 1.27 (180deg=0.0399) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 39:sc= -0.405 USER MOD Single : A 25 THR OG1 : rot -170:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc=-0.00431 X(o=-0.0043,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 37 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 45 TYR OH : rot 180:sc= -0.365 USER MOD Single : A 49 THR OG1 : rot -54:sc= 0.927 USER MOD Single : A 50 LYS NZ :NH3+ -131:sc= -0.0115 (180deg=-0.183) USER MOD Single : A 51 THR OG1 : rot 180:sc= -3.32! USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 15.190 3.676 3.013 1.00 0.00 N ATOM 2 CA THR A 1 13.903 4.210 2.480 1.00 0.00 C ATOM 3 C THR A 1 12.748 3.275 2.850 1.00 0.00 C ATOM 4 O THR A 1 12.562 2.237 2.245 1.00 0.00 O ATOM 5 CB THR A 1 14.091 4.256 0.963 1.00 0.00 C ATOM 6 OG1 THR A 1 14.700 3.048 0.527 1.00 0.00 O ATOM 7 CG2 THR A 1 14.982 5.442 0.593 1.00 0.00 C ATOM 0 H1 THR A 1 15.890 4.443 3.063 1.00 0.00 H new ATOM 0 H2 THR A 1 15.036 3.285 3.964 1.00 0.00 H new ATOM 0 H3 THR A 1 15.542 2.927 2.383 1.00 0.00 H new ATOM 0 HA THR A 1 13.661 5.190 2.891 1.00 0.00 H new ATOM 0 HB THR A 1 13.121 4.370 0.479 1.00 0.00 H new ATOM 0 HG1 THR A 1 14.234 2.284 0.926 1.00 0.00 H new ATOM 0 HG21 THR A 1 15.115 5.474 -0.488 1.00 0.00 H new ATOM 0 HG22 THR A 1 14.514 6.367 0.928 1.00 0.00 H new ATOM 0 HG23 THR A 1 15.953 5.332 1.075 1.00 0.00 H new ATOM 17 N THR A 2 11.973 3.640 3.840 1.00 0.00 N ATOM 18 CA THR A 2 10.825 2.779 4.256 1.00 0.00 C ATOM 19 C THR A 2 9.615 3.042 3.355 1.00 0.00 C ATOM 20 O THR A 2 9.186 4.169 3.192 1.00 0.00 O ATOM 21 CB THR A 2 10.521 3.191 5.697 1.00 0.00 C ATOM 22 OG1 THR A 2 11.724 3.184 6.453 1.00 0.00 O ATOM 23 CG2 THR A 2 9.525 2.207 6.312 1.00 0.00 C ATOM 0 H THR A 2 12.086 4.499 4.379 1.00 0.00 H new ATOM 0 HA THR A 2 11.055 1.717 4.177 1.00 0.00 H new ATOM 0 HB THR A 2 10.091 4.193 5.706 1.00 0.00 H new ATOM 0 HG1 THR A 2 11.532 3.449 7.377 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.309 2.502 7.339 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.602 2.212 5.731 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.952 1.204 6.305 1.00 0.00 H new ATOM 31 N PHE A 3 9.067 2.009 2.769 1.00 0.00 N ATOM 32 CA PHE A 3 7.883 2.189 1.873 1.00 0.00 C ATOM 33 C PHE A 3 6.633 2.493 2.705 1.00 0.00 C ATOM 34 O PHE A 3 6.556 2.146 3.868 1.00 0.00 O ATOM 35 CB PHE A 3 7.729 0.856 1.132 1.00 0.00 C ATOM 36 CG PHE A 3 8.982 0.567 0.334 1.00 0.00 C ATOM 37 CD1 PHE A 3 9.481 1.524 -0.560 1.00 0.00 C ATOM 38 CD2 PHE A 3 9.647 -0.657 0.490 1.00 0.00 C ATOM 39 CE1 PHE A 3 10.642 1.258 -1.295 1.00 0.00 C ATOM 40 CE2 PHE A 3 10.808 -0.922 -0.247 1.00 0.00 C ATOM 41 CZ PHE A 3 11.305 0.036 -1.139 1.00 0.00 C ATOM 0 H PHE A 3 9.388 1.046 2.872 1.00 0.00 H new ATOM 0 HA PHE A 3 8.014 3.021 1.181 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.547 0.052 1.845 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.865 0.896 0.469 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.969 2.467 -0.682 1.00 0.00 H new ATOM 0 HD2 PHE A 3 9.264 -1.396 1.179 1.00 0.00 H new ATOM 0 HE1 PHE A 3 11.026 1.997 -1.983 1.00 0.00 H new ATOM 0 HE2 PHE A 3 11.320 -1.865 -0.127 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.201 -0.169 -1.707 1.00 0.00 H new ATOM 51 N LYS A 4 5.660 3.143 2.117 1.00 0.00 N ATOM 52 CA LYS A 4 4.412 3.478 2.869 1.00 0.00 C ATOM 53 C LYS A 4 3.185 3.282 1.978 1.00 0.00 C ATOM 54 O LYS A 4 3.278 3.327 0.771 1.00 0.00 O ATOM 55 CB LYS A 4 4.554 4.955 3.239 1.00 0.00 C ATOM 56 CG LYS A 4 3.470 5.336 4.251 1.00 0.00 C ATOM 57 CD LYS A 4 3.614 6.815 4.625 1.00 0.00 C ATOM 58 CE LYS A 4 2.226 7.450 4.758 1.00 0.00 C ATOM 59 NZ LYS A 4 2.314 8.317 5.965 1.00 0.00 N ATOM 0 H LYS A 4 5.676 3.457 1.147 1.00 0.00 H new ATOM 0 HA LYS A 4 4.282 2.842 3.744 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.542 5.142 3.661 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.466 5.574 2.346 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.482 5.152 3.828 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.556 4.715 5.143 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.160 6.912 5.563 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.193 7.338 3.864 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.971 8.031 3.872 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.453 6.690 4.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.400 8.787 6.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.551 7.735 6.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.053 9.035 5.823 1.00 0.00 H new ATOM 73 N LEU A 5 2.036 3.084 2.573 1.00 0.00 N ATOM 74 CA LEU A 5 0.785 2.905 1.777 1.00 0.00 C ATOM 75 C LEU A 5 -0.424 3.287 2.633 1.00 0.00 C ATOM 76 O LEU A 5 -0.517 2.917 3.788 1.00 0.00 O ATOM 77 CB LEU A 5 0.731 1.418 1.405 1.00 0.00 C ATOM 78 CG LEU A 5 -0.011 1.246 0.065 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.791 0.334 -0.871 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.390 0.627 0.318 1.00 0.00 C ATOM 0 H LEU A 5 1.911 3.038 3.584 1.00 0.00 H new ATOM 0 HA LEU A 5 0.772 3.534 0.887 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.741 1.016 1.327 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.223 0.855 2.188 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.126 2.224 -0.402 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.257 0.220 -1.814 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.769 0.776 -1.059 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.918 -0.644 -0.406 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.914 0.506 -0.630 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.270 -0.347 0.793 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.968 1.281 0.971 1.00 0.00 H new ATOM 92 N ILE A 6 -1.343 4.031 2.077 1.00 0.00 N ATOM 93 CA ILE A 6 -2.546 4.453 2.855 1.00 0.00 C ATOM 94 C ILE A 6 -3.780 3.676 2.384 1.00 0.00 C ATOM 95 O ILE A 6 -4.033 3.551 1.201 1.00 0.00 O ATOM 96 CB ILE A 6 -2.684 5.950 2.558 1.00 0.00 C ATOM 97 CG1 ILE A 6 -1.448 6.689 3.099 1.00 0.00 C ATOM 98 CG2 ILE A 6 -3.955 6.510 3.210 1.00 0.00 C ATOM 99 CD1 ILE A 6 -1.354 6.532 4.623 1.00 0.00 C ATOM 0 H ILE A 6 -1.313 4.366 1.114 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.452 4.257 3.923 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.756 6.096 1.480 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.547 6.294 2.630 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.506 7.746 2.839 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.038 7.574 2.990 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.827 5.988 2.815 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -3.904 6.366 4.289 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.474 7.061 4.990 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.248 6.949 5.088 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.273 5.475 4.876 1.00 0.00 H new ATOM 111 N ILE A 7 -4.548 3.158 3.309 1.00 0.00 N ATOM 112 CA ILE A 7 -5.771 2.386 2.935 1.00 0.00 C ATOM 113 C ILE A 7 -6.950 3.341 2.725 1.00 0.00 C ATOM 114 O ILE A 7 -7.401 3.995 3.646 1.00 0.00 O ATOM 115 CB ILE A 7 -6.037 1.452 4.120 1.00 0.00 C ATOM 116 CG1 ILE A 7 -4.822 0.548 4.350 1.00 0.00 C ATOM 117 CG2 ILE A 7 -7.260 0.582 3.822 1.00 0.00 C ATOM 118 CD1 ILE A 7 -4.958 -0.158 5.700 1.00 0.00 C ATOM 0 H ILE A 7 -4.379 3.237 4.312 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.640 1.830 2.006 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.220 2.051 5.012 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.746 -0.188 3.549 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.906 1.139 4.328 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.448 -0.082 4.666 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.129 1.219 3.661 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.075 -0.012 2.927 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.093 -0.801 5.863 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.013 0.585 6.495 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.865 -0.762 5.705 1.00 0.00 H new ATOM 130 N ASN A 8 -7.450 3.422 1.518 1.00 0.00 N ATOM 131 CA ASN A 8 -8.602 4.330 1.238 1.00 0.00 C ATOM 132 C ASN A 8 -9.864 3.508 0.968 1.00 0.00 C ATOM 133 O ASN A 8 -10.516 3.668 -0.048 1.00 0.00 O ATOM 134 CB ASN A 8 -8.193 5.119 -0.009 1.00 0.00 C ATOM 135 CG ASN A 8 -7.289 6.293 0.386 1.00 0.00 C ATOM 136 OD1 ASN A 8 -6.907 6.431 1.533 1.00 0.00 O ATOM 137 ND2 ASN A 8 -6.928 7.154 -0.526 1.00 0.00 N ATOM 0 H ASN A 8 -7.109 2.897 0.713 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.825 4.988 2.077 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.670 4.466 -0.707 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.080 5.489 -0.522 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.327 7.940 -0.276 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.246 7.041 -1.488 1.00 0.00 H new ATOM 144 N GLY A 9 -10.210 2.629 1.873 1.00 0.00 N ATOM 145 CA GLY A 9 -11.428 1.788 1.682 1.00 0.00 C ATOM 146 C GLY A 9 -12.669 2.589 2.076 1.00 0.00 C ATOM 147 O GLY A 9 -12.595 3.523 2.852 1.00 0.00 O ATOM 0 H GLY A 9 -9.699 2.457 2.739 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.503 1.469 0.642 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.358 0.885 2.288 1.00 0.00 H new ATOM 151 N LYS A 10 -13.811 2.232 1.541 1.00 0.00 N ATOM 152 CA LYS A 10 -15.069 2.968 1.871 1.00 0.00 C ATOM 153 C LYS A 10 -15.307 2.982 3.385 1.00 0.00 C ATOM 154 O LYS A 10 -15.914 3.892 3.918 1.00 0.00 O ATOM 155 CB LYS A 10 -16.185 2.195 1.164 1.00 0.00 C ATOM 156 CG LYS A 10 -15.988 2.284 -0.351 1.00 0.00 C ATOM 157 CD LYS A 10 -17.168 1.617 -1.061 1.00 0.00 C ATOM 158 CE LYS A 10 -17.197 2.057 -2.527 1.00 0.00 C ATOM 159 NZ LYS A 10 -18.642 2.185 -2.861 1.00 0.00 N ATOM 0 H LYS A 10 -13.925 1.458 0.886 1.00 0.00 H new ATOM 0 HA LYS A 10 -15.024 4.009 1.550 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.177 1.152 1.482 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -17.157 2.605 1.440 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.909 3.327 -0.657 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.056 1.796 -0.636 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -17.078 0.533 -0.997 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -18.102 1.889 -0.570 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -16.674 3.003 -2.666 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.707 1.325 -3.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -18.744 2.484 -3.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -19.112 1.267 -2.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -19.081 2.893 -2.239 1.00 0.00 H new ATOM 173 N THR A 11 -14.833 1.977 4.077 1.00 0.00 N ATOM 174 CA THR A 11 -15.026 1.922 5.557 1.00 0.00 C ATOM 175 C THR A 11 -13.689 1.664 6.258 1.00 0.00 C ATOM 176 O THR A 11 -13.385 2.266 7.271 1.00 0.00 O ATOM 177 CB THR A 11 -15.987 0.754 5.788 1.00 0.00 C ATOM 178 OG1 THR A 11 -17.025 0.799 4.819 1.00 0.00 O ATOM 179 CG2 THR A 11 -16.589 0.855 7.190 1.00 0.00 C ATOM 0 H THR A 11 -14.319 1.191 3.679 1.00 0.00 H new ATOM 0 HA THR A 11 -15.417 2.858 5.957 1.00 0.00 H new ATOM 0 HB THR A 11 -15.445 -0.187 5.696 1.00 0.00 H new ATOM 0 HG1 THR A 11 -17.641 0.051 4.964 1.00 0.00 H new ATOM 0 HG21 THR A 11 -17.273 0.022 7.353 1.00 0.00 H new ATOM 0 HG22 THR A 11 -15.791 0.820 7.932 1.00 0.00 H new ATOM 0 HG23 THR A 11 -17.132 1.795 7.286 1.00 0.00 H new ATOM 187 N LEU A 12 -12.892 0.772 5.726 1.00 0.00 N ATOM 188 CA LEU A 12 -11.572 0.467 6.356 1.00 0.00 C ATOM 189 C LEU A 12 -10.499 1.423 5.826 1.00 0.00 C ATOM 190 O LEU A 12 -10.390 1.648 4.636 1.00 0.00 O ATOM 191 CB LEU A 12 -11.259 -0.971 5.943 1.00 0.00 C ATOM 192 CG LEU A 12 -12.327 -1.909 6.508 1.00 0.00 C ATOM 193 CD1 LEU A 12 -12.429 -3.157 5.629 1.00 0.00 C ATOM 194 CD2 LEU A 12 -11.942 -2.320 7.931 1.00 0.00 C ATOM 0 H LEU A 12 -13.099 0.241 4.880 1.00 0.00 H new ATOM 0 HA LEU A 12 -11.595 0.584 7.439 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.229 -1.050 4.856 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.275 -1.260 6.311 1.00 0.00 H new ATOM 0 HG LEU A 12 -13.289 -1.396 6.523 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.190 -3.825 6.032 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.702 -2.866 4.615 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -11.468 -3.670 5.613 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.702 -2.989 8.335 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.980 -2.832 7.914 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.869 -1.432 8.559 1.00 0.00 H new ATOM 206 N LYS A 13 -9.707 1.985 6.706 1.00 0.00 N ATOM 207 CA LYS A 13 -8.637 2.929 6.264 1.00 0.00 C ATOM 208 C LYS A 13 -7.409 2.799 7.170 1.00 0.00 C ATOM 209 O LYS A 13 -7.322 1.902 7.987 1.00 0.00 O ATOM 210 CB LYS A 13 -9.256 4.321 6.398 1.00 0.00 C ATOM 211 CG LYS A 13 -10.313 4.520 5.309 1.00 0.00 C ATOM 212 CD LYS A 13 -11.697 4.184 5.869 1.00 0.00 C ATOM 213 CE LYS A 13 -12.375 5.464 6.363 1.00 0.00 C ATOM 214 NZ LYS A 13 -13.226 5.031 7.507 1.00 0.00 N ATOM 0 H LYS A 13 -9.757 1.830 7.713 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.304 2.727 5.246 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.708 4.436 7.383 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.482 5.084 6.312 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.294 5.550 4.953 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.092 3.883 4.453 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -12.307 3.711 5.099 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.606 3.470 6.687 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.639 6.205 6.676 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.974 5.922 5.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.121 5.561 7.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.426 4.014 7.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.727 5.215 8.400 1.00 0.00 H new ATOM 228 N GLY A 14 -6.461 3.692 7.028 1.00 0.00 N ATOM 229 CA GLY A 14 -5.234 3.632 7.876 1.00 0.00 C ATOM 230 C GLY A 14 -3.990 3.685 6.987 1.00 0.00 C ATOM 231 O GLY A 14 -4.085 3.793 5.779 1.00 0.00 O ATOM 0 H GLY A 14 -6.486 4.462 6.359 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.226 4.464 8.580 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.232 2.716 8.466 1.00 0.00 H new ATOM 235 N GLU A 15 -2.825 3.610 7.579 1.00 0.00 N ATOM 236 CA GLU A 15 -1.564 3.654 6.777 1.00 0.00 C ATOM 237 C GLU A 15 -0.710 2.415 7.068 1.00 0.00 C ATOM 238 O GLU A 15 -0.966 1.686 8.008 1.00 0.00 O ATOM 239 CB GLU A 15 -0.843 4.931 7.230 1.00 0.00 C ATOM 240 CG GLU A 15 -0.579 4.879 8.740 1.00 0.00 C ATOM 241 CD GLU A 15 0.267 6.085 9.152 1.00 0.00 C ATOM 242 OE1 GLU A 15 -0.080 7.188 8.763 1.00 0.00 O ATOM 243 OE2 GLU A 15 1.247 5.885 9.850 1.00 0.00 O ATOM 0 H GLU A 15 -2.692 3.520 8.586 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.757 3.660 5.704 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.099 5.037 6.692 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.448 5.805 6.988 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.523 4.880 9.285 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.063 3.954 8.998 1.00 0.00 H new ATOM 250 N THR A 16 0.299 2.172 6.268 1.00 0.00 N ATOM 251 CA THR A 16 1.168 0.976 6.500 1.00 0.00 C ATOM 252 C THR A 16 2.495 1.114 5.748 1.00 0.00 C ATOM 253 O THR A 16 2.553 1.671 4.669 1.00 0.00 O ATOM 254 CB THR A 16 0.367 -0.216 5.962 1.00 0.00 C ATOM 255 OG1 THR A 16 1.130 -1.403 6.119 1.00 0.00 O ATOM 256 CG2 THR A 16 0.044 -0.009 4.478 1.00 0.00 C ATOM 0 H THR A 16 0.558 2.748 5.467 1.00 0.00 H new ATOM 0 HA THR A 16 1.418 0.857 7.554 1.00 0.00 H new ATOM 0 HB THR A 16 -0.566 -0.300 6.519 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.620 -2.167 5.778 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.525 -0.862 4.107 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.545 0.900 4.357 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.972 0.082 3.913 1.00 0.00 H new ATOM 264 N THR A 17 3.559 0.598 6.310 1.00 0.00 N ATOM 265 CA THR A 17 4.887 0.681 5.633 1.00 0.00 C ATOM 266 C THR A 17 5.581 -0.679 5.676 1.00 0.00 C ATOM 267 O THR A 17 5.279 -1.511 6.512 1.00 0.00 O ATOM 268 CB THR A 17 5.692 1.704 6.435 1.00 0.00 C ATOM 269 OG1 THR A 17 5.626 1.378 7.817 1.00 0.00 O ATOM 270 CG2 THR A 17 5.120 3.103 6.209 1.00 0.00 C ATOM 0 H THR A 17 3.564 0.121 7.212 1.00 0.00 H new ATOM 0 HA THR A 17 4.792 0.969 4.586 1.00 0.00 H new ATOM 0 HB THR A 17 6.731 1.685 6.106 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.143 2.032 8.332 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.697 3.829 6.782 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.175 3.352 5.149 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.080 3.128 6.534 1.00 0.00 H new ATOM 278 N THR A 18 6.508 -0.911 4.783 1.00 0.00 N ATOM 279 CA THR A 18 7.223 -2.211 4.767 1.00 0.00 C ATOM 280 C THR A 18 8.705 -1.974 4.413 1.00 0.00 C ATOM 281 O THR A 18 9.068 -0.946 3.872 1.00 0.00 O ATOM 282 CB THR A 18 6.455 -3.048 3.705 1.00 0.00 C ATOM 283 OG1 THR A 18 5.701 -4.050 4.370 1.00 0.00 O ATOM 284 CG2 THR A 18 7.403 -3.722 2.709 1.00 0.00 C ATOM 0 H THR A 18 6.798 -0.249 4.063 1.00 0.00 H new ATOM 0 HA THR A 18 7.239 -2.733 5.724 1.00 0.00 H new ATOM 0 HB THR A 18 5.807 -2.371 3.147 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.327 -3.682 5.198 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.823 -4.296 1.986 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.983 -2.961 2.187 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.078 -4.390 3.244 1.00 0.00 H new ATOM 292 N GLU A 19 9.548 -2.930 4.704 1.00 0.00 N ATOM 293 CA GLU A 19 10.997 -2.789 4.378 1.00 0.00 C ATOM 294 C GLU A 19 11.409 -3.896 3.406 1.00 0.00 C ATOM 295 O GLU A 19 11.348 -5.068 3.730 1.00 0.00 O ATOM 296 CB GLU A 19 11.727 -2.945 5.712 1.00 0.00 C ATOM 297 CG GLU A 19 13.193 -2.536 5.542 1.00 0.00 C ATOM 298 CD GLU A 19 14.080 -3.432 6.409 1.00 0.00 C ATOM 299 OE1 GLU A 19 14.150 -3.187 7.602 1.00 0.00 O ATOM 300 OE2 GLU A 19 14.673 -4.349 5.865 1.00 0.00 O ATOM 0 H GLU A 19 9.293 -3.808 5.156 1.00 0.00 H new ATOM 0 HA GLU A 19 11.230 -1.835 3.905 1.00 0.00 H new ATOM 0 HB2 GLU A 19 11.252 -2.327 6.473 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.664 -3.978 6.055 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.486 -2.621 4.495 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.325 -1.492 5.826 1.00 0.00 H new ATOM 307 N ALA A 20 11.813 -3.535 2.214 1.00 0.00 N ATOM 308 CA ALA A 20 12.213 -4.570 1.214 1.00 0.00 C ATOM 309 C ALA A 20 13.271 -4.016 0.256 1.00 0.00 C ATOM 310 O ALA A 20 13.731 -2.900 0.400 1.00 0.00 O ATOM 311 CB ALA A 20 10.925 -4.894 0.457 1.00 0.00 C ATOM 0 H ALA A 20 11.883 -2.570 1.891 1.00 0.00 H new ATOM 0 HA ALA A 20 12.651 -5.450 1.685 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.129 -5.650 -0.301 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.178 -5.272 1.155 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.548 -3.991 -0.023 1.00 0.00 H new ATOM 317 N VAL A 21 13.653 -4.796 -0.724 1.00 0.00 N ATOM 318 CA VAL A 21 14.680 -4.331 -1.705 1.00 0.00 C ATOM 319 C VAL A 21 14.157 -3.126 -2.482 1.00 0.00 C ATOM 320 O VAL A 21 14.884 -2.202 -2.795 1.00 0.00 O ATOM 321 CB VAL A 21 14.901 -5.519 -2.659 1.00 0.00 C ATOM 322 CG1 VAL A 21 13.612 -5.856 -3.425 1.00 0.00 C ATOM 323 CG2 VAL A 21 16.007 -5.171 -3.658 1.00 0.00 C ATOM 0 H VAL A 21 13.296 -5.738 -0.887 1.00 0.00 H new ATOM 0 HA VAL A 21 15.603 -4.025 -1.213 1.00 0.00 H new ATOM 0 HB VAL A 21 15.190 -6.387 -2.067 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.795 -6.698 -4.092 1.00 0.00 H new ATOM 0 HG12 VAL A 21 12.826 -6.118 -2.717 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.300 -4.991 -4.010 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.164 -6.011 -4.334 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.715 -4.293 -4.233 1.00 0.00 H new ATOM 0 HG23 VAL A 21 16.931 -4.961 -3.119 1.00 0.00 H new ATOM 333 N ASP A 22 12.901 -3.161 -2.818 1.00 0.00 N ATOM 334 CA ASP A 22 12.284 -2.066 -3.607 1.00 0.00 C ATOM 335 C ASP A 22 10.789 -1.981 -3.297 1.00 0.00 C ATOM 336 O ASP A 22 10.201 -2.921 -2.795 1.00 0.00 O ATOM 337 CB ASP A 22 12.515 -2.486 -5.061 1.00 0.00 C ATOM 338 CG ASP A 22 14.013 -2.513 -5.373 1.00 0.00 C ATOM 339 OD1 ASP A 22 14.635 -1.466 -5.288 1.00 0.00 O ATOM 340 OD2 ASP A 22 14.513 -3.579 -5.692 1.00 0.00 O ATOM 0 H ASP A 22 12.264 -3.919 -2.573 1.00 0.00 H new ATOM 0 HA ASP A 22 12.705 -1.085 -3.386 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.082 -3.471 -5.236 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.009 -1.792 -5.732 1.00 0.00 H new ATOM 345 N ALA A 23 10.172 -0.865 -3.589 1.00 0.00 N ATOM 346 CA ALA A 23 8.711 -0.722 -3.307 1.00 0.00 C ATOM 347 C ALA A 23 7.918 -1.742 -4.125 1.00 0.00 C ATOM 348 O ALA A 23 6.889 -2.224 -3.694 1.00 0.00 O ATOM 349 CB ALA A 23 8.352 0.705 -3.727 1.00 0.00 C ATOM 0 H ALA A 23 10.615 -0.048 -4.010 1.00 0.00 H new ATOM 0 HA ALA A 23 8.475 -0.901 -2.258 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.291 0.881 -3.548 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.941 1.414 -3.146 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.568 0.837 -4.787 1.00 0.00 H new ATOM 355 N ALA A 24 8.395 -2.083 -5.297 1.00 0.00 N ATOM 356 CA ALA A 24 7.672 -3.085 -6.146 1.00 0.00 C ATOM 357 C ALA A 24 7.473 -4.388 -5.363 1.00 0.00 C ATOM 358 O ALA A 24 6.382 -4.925 -5.300 1.00 0.00 O ATOM 359 CB ALA A 24 8.579 -3.321 -7.355 1.00 0.00 C ATOM 0 H ALA A 24 9.254 -1.712 -5.704 1.00 0.00 H new ATOM 0 HA ALA A 24 6.684 -2.734 -6.445 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.114 -4.046 -8.023 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.729 -2.381 -7.887 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.542 -3.704 -7.018 1.00 0.00 H new ATOM 365 N THR A 25 8.520 -4.885 -4.757 1.00 0.00 N ATOM 366 CA THR A 25 8.405 -6.144 -3.963 1.00 0.00 C ATOM 367 C THR A 25 7.503 -5.906 -2.744 1.00 0.00 C ATOM 368 O THR A 25 6.608 -6.686 -2.460 1.00 0.00 O ATOM 369 CB THR A 25 9.846 -6.481 -3.532 1.00 0.00 C ATOM 370 OG1 THR A 25 10.587 -6.899 -4.669 1.00 0.00 O ATOM 371 CG2 THR A 25 9.846 -7.606 -2.485 1.00 0.00 C ATOM 0 H THR A 25 9.452 -4.472 -4.778 1.00 0.00 H new ATOM 0 HA THR A 25 7.960 -6.961 -4.531 1.00 0.00 H new ATOM 0 HB THR A 25 10.300 -5.593 -3.093 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.450 -7.263 -4.381 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.872 -7.831 -2.192 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.280 -7.288 -1.609 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.386 -8.498 -2.910 1.00 0.00 H new ATOM 379 N ALA A 26 7.739 -4.840 -2.018 1.00 0.00 N ATOM 380 CA ALA A 26 6.905 -4.563 -0.811 1.00 0.00 C ATOM 381 C ALA A 26 5.434 -4.427 -1.202 1.00 0.00 C ATOM 382 O ALA A 26 4.598 -5.176 -0.745 1.00 0.00 O ATOM 383 CB ALA A 26 7.424 -3.241 -0.239 1.00 0.00 C ATOM 0 H ALA A 26 8.469 -4.154 -2.209 1.00 0.00 H new ATOM 0 HA ALA A 26 6.974 -5.371 -0.083 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.852 -2.980 0.651 1.00 0.00 H new ATOM 0 HB2 ALA A 26 8.477 -3.347 0.024 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.313 -2.454 -0.985 1.00 0.00 H new ATOM 389 N GLU A 27 5.122 -3.466 -2.043 1.00 0.00 N ATOM 390 CA GLU A 27 3.701 -3.231 -2.482 1.00 0.00 C ATOM 391 C GLU A 27 2.939 -4.544 -2.728 1.00 0.00 C ATOM 392 O GLU A 27 1.763 -4.644 -2.430 1.00 0.00 O ATOM 393 CB GLU A 27 3.820 -2.430 -3.781 1.00 0.00 C ATOM 394 CG GLU A 27 2.591 -1.536 -3.954 1.00 0.00 C ATOM 395 CD GLU A 27 1.552 -2.256 -4.817 1.00 0.00 C ATOM 396 OE1 GLU A 27 1.041 -3.270 -4.372 1.00 0.00 O ATOM 397 OE2 GLU A 27 1.285 -1.781 -5.908 1.00 0.00 O ATOM 0 H GLU A 27 5.801 -2.824 -2.451 1.00 0.00 H new ATOM 0 HA GLU A 27 3.135 -2.708 -1.711 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.724 -1.821 -3.762 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.910 -3.108 -4.630 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.165 -1.293 -2.980 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.877 -0.593 -4.421 1.00 0.00 H new ATOM 404 N LYS A 28 3.602 -5.555 -3.238 1.00 0.00 N ATOM 405 CA LYS A 28 2.907 -6.862 -3.462 1.00 0.00 C ATOM 406 C LYS A 28 2.461 -7.411 -2.106 1.00 0.00 C ATOM 407 O LYS A 28 1.327 -7.811 -1.926 1.00 0.00 O ATOM 408 CB LYS A 28 3.950 -7.785 -4.098 1.00 0.00 C ATOM 409 CG LYS A 28 4.442 -7.185 -5.417 1.00 0.00 C ATOM 410 CD LYS A 28 5.844 -7.718 -5.723 1.00 0.00 C ATOM 411 CE LYS A 28 5.737 -8.961 -6.609 1.00 0.00 C ATOM 412 NZ LYS A 28 6.984 -8.962 -7.423 1.00 0.00 N ATOM 0 H LYS A 28 4.586 -5.532 -3.507 1.00 0.00 H new ATOM 0 HA LYS A 28 2.029 -6.771 -4.101 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.789 -7.924 -3.416 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.517 -8.769 -4.275 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.758 -7.444 -6.225 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.460 -6.097 -5.351 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.434 -6.951 -6.224 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.362 -7.963 -4.796 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.656 -9.868 -6.009 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.852 -8.919 -7.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.984 -9.786 -8.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.030 -8.090 -7.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.810 -9.010 -6.793 1.00 0.00 H new ATOM 426 N VAL A 29 3.349 -7.393 -1.144 1.00 0.00 N ATOM 427 CA VAL A 29 2.987 -7.871 0.225 1.00 0.00 C ATOM 428 C VAL A 29 1.928 -6.929 0.802 1.00 0.00 C ATOM 429 O VAL A 29 1.040 -7.345 1.522 1.00 0.00 O ATOM 430 CB VAL A 29 4.305 -7.808 1.028 1.00 0.00 C ATOM 431 CG1 VAL A 29 4.035 -7.813 2.543 1.00 0.00 C ATOM 432 CG2 VAL A 29 5.169 -9.019 0.669 1.00 0.00 C ATOM 0 H VAL A 29 4.310 -7.068 -1.248 1.00 0.00 H new ATOM 0 HA VAL A 29 2.571 -8.878 0.245 1.00 0.00 H new ATOM 0 HB VAL A 29 4.820 -6.882 0.773 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.982 -7.768 3.081 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.426 -6.948 2.807 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.506 -8.726 2.815 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.101 -8.981 1.233 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.633 -9.935 0.917 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.389 -9.005 -0.398 1.00 0.00 H new ATOM 442 N LEU A 30 2.023 -5.660 0.498 1.00 0.00 N ATOM 443 CA LEU A 30 1.024 -4.696 1.034 1.00 0.00 C ATOM 444 C LEU A 30 -0.341 -5.025 0.437 1.00 0.00 C ATOM 445 O LEU A 30 -1.361 -4.873 1.078 1.00 0.00 O ATOM 446 CB LEU A 30 1.525 -3.308 0.598 1.00 0.00 C ATOM 447 CG LEU A 30 2.693 -2.791 1.488 1.00 0.00 C ATOM 448 CD1 LEU A 30 2.151 -2.078 2.721 1.00 0.00 C ATOM 449 CD2 LEU A 30 3.628 -3.913 1.958 1.00 0.00 C ATOM 0 H LEU A 30 2.746 -5.254 -0.095 1.00 0.00 H new ATOM 0 HA LEU A 30 0.917 -4.736 2.118 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.856 -3.354 -0.440 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.699 -2.598 0.639 1.00 0.00 H new ATOM 0 HG LEU A 30 3.264 -2.106 0.862 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.982 -1.724 3.331 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.540 -1.230 2.412 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.543 -2.770 3.303 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.422 -3.491 2.574 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.061 -4.638 2.543 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.066 -4.409 1.092 1.00 0.00 H new ATOM 461 N LYS A 31 -0.358 -5.526 -0.775 1.00 0.00 N ATOM 462 CA LYS A 31 -1.651 -5.926 -1.407 1.00 0.00 C ATOM 463 C LYS A 31 -2.243 -7.065 -0.588 1.00 0.00 C ATOM 464 O LYS A 31 -3.415 -7.084 -0.268 1.00 0.00 O ATOM 465 CB LYS A 31 -1.281 -6.439 -2.799 1.00 0.00 C ATOM 466 CG LYS A 31 -2.475 -6.274 -3.748 1.00 0.00 C ATOM 467 CD LYS A 31 -3.528 -7.356 -3.461 1.00 0.00 C ATOM 468 CE LYS A 31 -2.903 -8.749 -3.621 1.00 0.00 C ATOM 469 NZ LYS A 31 -3.793 -9.473 -4.572 1.00 0.00 N ATOM 0 H LYS A 31 0.469 -5.675 -1.353 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.371 -5.109 -1.458 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.421 -5.889 -3.182 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.990 -7.488 -2.745 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.915 -5.285 -3.623 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.140 -6.346 -4.783 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.918 -7.237 -2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.371 -7.246 -4.143 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.886 -8.682 -4.008 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.846 -9.267 -2.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.426 -10.434 -4.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.753 -9.529 -4.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.822 -8.962 -5.477 1.00 0.00 H new ATOM 483 N GLN A 32 -1.410 -8.009 -0.233 1.00 0.00 N ATOM 484 CA GLN A 32 -1.875 -9.165 0.591 1.00 0.00 C ATOM 485 C GLN A 32 -2.529 -8.646 1.876 1.00 0.00 C ATOM 486 O GLN A 32 -3.554 -9.139 2.309 1.00 0.00 O ATOM 487 CB GLN A 32 -0.614 -9.959 0.911 1.00 0.00 C ATOM 488 CG GLN A 32 -0.415 -11.049 -0.144 1.00 0.00 C ATOM 489 CD GLN A 32 0.500 -12.140 0.415 1.00 0.00 C ATOM 490 OE1 GLN A 32 0.054 -13.230 0.714 1.00 0.00 O ATOM 491 NE2 GLN A 32 1.772 -11.892 0.569 1.00 0.00 N ATOM 0 H GLN A 32 -0.421 -8.029 -0.480 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.614 -9.779 0.075 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.251 -9.296 0.931 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.695 -10.407 1.901 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.377 -11.476 -0.427 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.021 -10.621 -1.047 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.147 -10.977 0.318 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.391 -12.613 0.940 1.00 0.00 H new ATOM 500 N TYR A 33 -1.952 -7.628 2.465 1.00 0.00 N ATOM 501 CA TYR A 33 -2.544 -7.033 3.703 1.00 0.00 C ATOM 502 C TYR A 33 -3.927 -6.465 3.361 1.00 0.00 C ATOM 503 O TYR A 33 -4.869 -6.581 4.120 1.00 0.00 O ATOM 504 CB TYR A 33 -1.575 -5.915 4.107 1.00 0.00 C ATOM 505 CG TYR A 33 -2.124 -5.176 5.296 1.00 0.00 C ATOM 506 CD1 TYR A 33 -1.984 -5.724 6.570 1.00 0.00 C ATOM 507 CD2 TYR A 33 -2.782 -3.954 5.122 1.00 0.00 C ATOM 508 CE1 TYR A 33 -2.500 -5.054 7.678 1.00 0.00 C ATOM 509 CE2 TYR A 33 -3.299 -3.279 6.231 1.00 0.00 C ATOM 510 CZ TYR A 33 -3.159 -3.829 7.512 1.00 0.00 C ATOM 511 OH TYR A 33 -3.670 -3.165 8.609 1.00 0.00 O ATOM 0 H TYR A 33 -1.094 -7.182 2.141 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.673 -7.753 4.511 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.598 -6.336 4.347 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.430 -5.227 3.274 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.476 -6.668 6.699 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.890 -3.533 4.133 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.392 -5.479 8.665 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.806 -2.334 6.101 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.094 -2.331 8.318 1.00 0.00 H new ATOM 521 N ILE A 34 -4.039 -5.861 2.209 1.00 0.00 N ATOM 522 CA ILE A 34 -5.347 -5.283 1.772 1.00 0.00 C ATOM 523 C ILE A 34 -6.341 -6.418 1.490 1.00 0.00 C ATOM 524 O ILE A 34 -7.542 -6.240 1.578 1.00 0.00 O ATOM 525 CB ILE A 34 -5.026 -4.512 0.485 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.975 -3.414 0.788 1.00 0.00 C ATOM 527 CG2 ILE A 34 -6.312 -3.907 -0.107 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.619 -2.166 1.404 1.00 0.00 C ATOM 0 H ILE A 34 -3.274 -5.741 1.544 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.798 -4.639 2.527 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.609 -5.194 -0.255 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.222 -3.809 1.470 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.459 -3.140 -0.132 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.071 -3.362 -1.020 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.018 -4.705 -0.336 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.759 -3.224 0.616 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.850 -1.420 1.602 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.353 -1.755 0.711 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.113 -2.435 2.338 1.00 0.00 H new ATOM 540 N ASN A 35 -5.841 -7.584 1.152 1.00 0.00 N ATOM 541 CA ASN A 35 -6.743 -8.741 0.862 1.00 0.00 C ATOM 542 C ASN A 35 -7.609 -9.058 2.085 1.00 0.00 C ATOM 543 O ASN A 35 -8.726 -9.524 1.961 1.00 0.00 O ATOM 544 CB ASN A 35 -5.806 -9.912 0.552 1.00 0.00 C ATOM 545 CG ASN A 35 -6.613 -11.072 -0.033 1.00 0.00 C ATOM 546 OD1 ASN A 35 -7.264 -11.800 0.689 1.00 0.00 O ATOM 547 ND2 ASN A 35 -6.597 -11.277 -1.322 1.00 0.00 N ATOM 0 H ASN A 35 -4.844 -7.783 1.065 1.00 0.00 H new ATOM 0 HA ASN A 35 -7.423 -8.534 0.035 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -5.036 -9.599 -0.153 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -5.295 -10.232 1.460 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -7.131 -12.048 -1.722 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -6.050 -10.666 -1.929 1.00 0.00 H new ATOM 554 N ASP A 36 -7.099 -8.803 3.263 1.00 0.00 N ATOM 555 CA ASP A 36 -7.887 -9.083 4.503 1.00 0.00 C ATOM 556 C ASP A 36 -9.043 -8.088 4.625 1.00 0.00 C ATOM 557 O ASP A 36 -10.159 -8.456 4.938 1.00 0.00 O ATOM 558 CB ASP A 36 -6.900 -8.902 5.658 1.00 0.00 C ATOM 559 CG ASP A 36 -6.013 -10.143 5.772 1.00 0.00 C ATOM 560 OD1 ASP A 36 -5.181 -10.334 4.901 1.00 0.00 O ATOM 561 OD2 ASP A 36 -6.181 -10.881 6.729 1.00 0.00 O ATOM 0 H ASP A 36 -6.170 -8.413 3.421 1.00 0.00 H new ATOM 0 HA ASP A 36 -8.322 -10.082 4.497 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.286 -8.017 5.490 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.441 -8.742 6.591 1.00 0.00 H new ATOM 566 N ASN A 37 -8.780 -6.830 4.377 1.00 0.00 N ATOM 567 CA ASN A 37 -9.859 -5.801 4.472 1.00 0.00 C ATOM 568 C ASN A 37 -10.732 -5.838 3.215 1.00 0.00 C ATOM 569 O ASN A 37 -11.914 -5.552 3.261 1.00 0.00 O ATOM 570 CB ASN A 37 -9.127 -4.462 4.578 1.00 0.00 C ATOM 571 CG ASN A 37 -8.310 -4.429 5.871 1.00 0.00 C ATOM 572 OD1 ASN A 37 -8.749 -4.916 6.894 1.00 0.00 O ATOM 573 ND2 ASN A 37 -7.130 -3.871 5.869 1.00 0.00 N ATOM 0 H ASN A 37 -7.863 -6.471 4.112 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.518 -5.971 5.324 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.472 -4.324 3.718 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.844 -3.641 4.567 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.577 -3.844 6.726 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.761 -3.462 5.011 1.00 0.00 H new ATOM 580 N GLY A 38 -10.155 -6.193 2.095 1.00 0.00 N ATOM 581 CA GLY A 38 -10.941 -6.257 0.828 1.00 0.00 C ATOM 582 C GLY A 38 -11.069 -4.855 0.230 1.00 0.00 C ATOM 583 O GLY A 38 -12.150 -4.418 -0.118 1.00 0.00 O ATOM 0 H GLY A 38 -9.170 -6.442 2.004 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.451 -6.923 0.118 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -11.930 -6.672 1.023 1.00 0.00 H new ATOM 587 N ILE A 39 -9.973 -4.148 0.108 1.00 0.00 N ATOM 588 CA ILE A 39 -10.027 -2.770 -0.470 1.00 0.00 C ATOM 589 C ILE A 39 -8.980 -2.623 -1.580 1.00 0.00 C ATOM 590 O ILE A 39 -7.942 -2.020 -1.387 1.00 0.00 O ATOM 591 CB ILE A 39 -9.712 -1.830 0.702 1.00 0.00 C ATOM 592 CG1 ILE A 39 -10.747 -2.024 1.824 1.00 0.00 C ATOM 593 CG2 ILE A 39 -9.745 -0.375 0.222 1.00 0.00 C ATOM 594 CD1 ILE A 39 -12.162 -1.727 1.307 1.00 0.00 C ATOM 0 H ILE A 39 -9.044 -4.465 0.384 1.00 0.00 H new ATOM 0 HA ILE A 39 -10.996 -2.546 -0.916 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.719 -2.063 1.086 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.698 -3.046 2.200 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.513 -1.365 2.660 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.521 0.289 1.057 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -9.002 -0.234 -0.563 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.735 -0.143 -0.170 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.881 -1.869 2.113 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -12.212 -0.697 0.954 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -12.399 -2.404 0.486 1.00 0.00 H new ATOM 606 N ASP A 40 -9.250 -3.168 -2.739 1.00 0.00 N ATOM 607 CA ASP A 40 -8.277 -3.062 -3.868 1.00 0.00 C ATOM 608 C ASP A 40 -8.865 -2.206 -4.993 1.00 0.00 C ATOM 609 O ASP A 40 -9.986 -2.414 -5.419 1.00 0.00 O ATOM 610 CB ASP A 40 -8.063 -4.499 -4.343 1.00 0.00 C ATOM 611 CG ASP A 40 -6.786 -4.574 -5.183 1.00 0.00 C ATOM 612 OD1 ASP A 40 -5.724 -4.338 -4.633 1.00 0.00 O ATOM 613 OD2 ASP A 40 -6.894 -4.867 -6.363 1.00 0.00 O ATOM 0 H ASP A 40 -10.104 -3.683 -2.952 1.00 0.00 H new ATOM 0 HA ASP A 40 -7.342 -2.590 -3.565 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.987 -5.169 -3.487 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.918 -4.830 -4.932 1.00 0.00 H new ATOM 618 N GLY A 41 -8.117 -1.244 -5.474 1.00 0.00 N ATOM 619 CA GLY A 41 -8.629 -0.370 -6.571 1.00 0.00 C ATOM 620 C GLY A 41 -7.456 0.312 -7.278 1.00 0.00 C ATOM 621 O GLY A 41 -6.767 -0.294 -8.078 1.00 0.00 O ATOM 0 H GLY A 41 -7.173 -1.027 -5.153 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.201 -0.963 -7.285 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.307 0.380 -6.165 1.00 0.00 H new ATOM 625 N GLU A 42 -7.229 1.570 -6.992 1.00 0.00 N ATOM 626 CA GLU A 42 -6.104 2.302 -7.649 1.00 0.00 C ATOM 627 C GLU A 42 -5.048 2.697 -6.616 1.00 0.00 C ATOM 628 O GLU A 42 -5.327 3.416 -5.675 1.00 0.00 O ATOM 629 CB GLU A 42 -6.746 3.548 -8.259 1.00 0.00 C ATOM 630 CG GLU A 42 -7.233 3.231 -9.675 1.00 0.00 C ATOM 631 CD GLU A 42 -8.317 4.232 -10.078 1.00 0.00 C ATOM 632 OE1 GLU A 42 -8.047 5.421 -10.025 1.00 0.00 O ATOM 633 OE2 GLU A 42 -9.398 3.793 -10.434 1.00 0.00 O ATOM 0 H GLU A 42 -7.775 2.122 -6.331 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.600 1.692 -8.398 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.581 3.879 -7.642 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.025 4.365 -8.285 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.400 3.279 -10.377 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.627 2.216 -9.717 1.00 0.00 H new ATOM 640 N TRP A 43 -3.836 2.227 -6.785 1.00 0.00 N ATOM 641 CA TRP A 43 -2.757 2.568 -5.813 1.00 0.00 C ATOM 642 C TRP A 43 -1.865 3.680 -6.370 1.00 0.00 C ATOM 643 O TRP A 43 -0.823 3.415 -6.945 1.00 0.00 O ATOM 644 CB TRP A 43 -1.928 1.292 -5.645 1.00 0.00 C ATOM 645 CG TRP A 43 -2.655 0.270 -4.833 1.00 0.00 C ATOM 646 CD1 TRP A 43 -3.991 0.039 -4.830 1.00 0.00 C ATOM 647 CD2 TRP A 43 -2.079 -0.674 -3.901 1.00 0.00 C ATOM 648 NE1 TRP A 43 -4.257 -1.006 -3.967 1.00 0.00 N ATOM 649 CE2 TRP A 43 -3.110 -1.471 -3.362 1.00 0.00 C ATOM 650 CE3 TRP A 43 -0.766 -0.908 -3.482 1.00 0.00 C ATOM 651 CZ2 TRP A 43 -2.845 -2.471 -2.432 1.00 0.00 C ATOM 652 CZ3 TRP A 43 -0.490 -1.912 -2.542 1.00 0.00 C ATOM 653 CH2 TRP A 43 -1.528 -2.692 -2.017 1.00 0.00 C ATOM 0 H TRP A 43 -3.550 1.622 -7.555 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.175 2.918 -4.869 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -1.692 0.879 -6.625 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.980 1.533 -5.164 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.725 0.582 -5.407 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.188 -1.387 -3.798 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.040 -0.313 -3.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.650 -3.072 -2.034 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.527 -2.084 -2.222 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.312 -3.463 -1.293 1.00 0.00 H new ATOM 664 N THR A 44 -2.250 4.917 -6.199 1.00 0.00 N ATOM 665 CA THR A 44 -1.402 6.033 -6.713 1.00 0.00 C ATOM 666 C THR A 44 -0.065 6.038 -5.970 1.00 0.00 C ATOM 667 O THR A 44 -0.020 5.983 -4.755 1.00 0.00 O ATOM 668 CB THR A 44 -2.178 7.316 -6.424 1.00 0.00 C ATOM 669 OG1 THR A 44 -2.400 7.430 -5.025 1.00 0.00 O ATOM 670 CG2 THR A 44 -3.520 7.283 -7.157 1.00 0.00 C ATOM 0 H THR A 44 -3.109 5.202 -5.729 1.00 0.00 H new ATOM 0 HA THR A 44 -1.191 5.933 -7.778 1.00 0.00 H new ATOM 0 HB THR A 44 -1.601 8.174 -6.771 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.897 8.254 -4.839 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.071 8.200 -6.949 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.347 7.200 -8.230 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.100 6.426 -6.816 1.00 0.00 H new ATOM 678 N TYR A 45 1.020 6.098 -6.693 1.00 0.00 N ATOM 679 CA TYR A 45 2.363 6.102 -6.039 1.00 0.00 C ATOM 680 C TYR A 45 2.883 7.543 -5.932 1.00 0.00 C ATOM 681 O TYR A 45 2.448 8.417 -6.658 1.00 0.00 O ATOM 682 CB TYR A 45 3.256 5.272 -6.967 1.00 0.00 C ATOM 683 CG TYR A 45 4.661 5.210 -6.411 1.00 0.00 C ATOM 684 CD1 TYR A 45 4.878 4.767 -5.100 1.00 0.00 C ATOM 685 CD2 TYR A 45 5.744 5.599 -7.207 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.180 4.714 -4.587 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.045 5.544 -6.694 1.00 0.00 C ATOM 688 CZ TYR A 45 7.263 5.102 -5.384 1.00 0.00 C ATOM 689 OH TYR A 45 8.546 5.049 -4.878 1.00 0.00 O ATOM 0 H TYR A 45 1.036 6.145 -7.712 1.00 0.00 H new ATOM 0 HA TYR A 45 2.340 5.693 -5.029 1.00 0.00 H new ATOM 0 HB2 TYR A 45 2.852 4.265 -7.070 1.00 0.00 H new ATOM 0 HB3 TYR A 45 3.269 5.713 -7.964 1.00 0.00 H new ATOM 0 HD1 TYR A 45 4.042 4.467 -4.486 1.00 0.00 H new ATOM 0 HD2 TYR A 45 5.576 5.942 -8.217 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.348 4.374 -3.576 1.00 0.00 H new ATOM 0 HE2 TYR A 45 7.881 5.843 -7.309 1.00 0.00 H new ATOM 0 HH TYR A 45 9.180 5.352 -5.561 1.00 0.00 H new ATOM 699 N ASP A 46 3.812 7.793 -5.041 1.00 0.00 N ATOM 700 CA ASP A 46 4.362 9.180 -4.901 1.00 0.00 C ATOM 701 C ASP A 46 5.889 9.133 -4.820 1.00 0.00 C ATOM 702 O ASP A 46 6.454 8.433 -4.000 1.00 0.00 O ATOM 703 CB ASP A 46 3.782 9.742 -3.595 1.00 0.00 C ATOM 704 CG ASP A 46 2.254 9.622 -3.598 1.00 0.00 C ATOM 705 OD1 ASP A 46 1.609 10.540 -4.077 1.00 0.00 O ATOM 706 OD2 ASP A 46 1.757 8.614 -3.123 1.00 0.00 O ATOM 0 H ASP A 46 4.212 7.101 -4.407 1.00 0.00 H new ATOM 0 HA ASP A 46 4.095 9.802 -5.755 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.195 9.201 -2.743 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.072 10.787 -3.480 1.00 0.00 H new ATOM 711 N ASP A 47 6.558 9.882 -5.660 1.00 0.00 N ATOM 712 CA ASP A 47 8.053 9.896 -5.633 1.00 0.00 C ATOM 713 C ASP A 47 8.573 10.684 -4.416 1.00 0.00 C ATOM 714 O ASP A 47 9.762 10.723 -4.163 1.00 0.00 O ATOM 715 CB ASP A 47 8.475 10.571 -6.947 1.00 0.00 C ATOM 716 CG ASP A 47 7.976 12.024 -6.994 1.00 0.00 C ATOM 717 OD1 ASP A 47 7.006 12.326 -6.319 1.00 0.00 O ATOM 718 OD2 ASP A 47 8.578 12.809 -7.709 1.00 0.00 O ATOM 0 H ASP A 47 6.133 10.485 -6.364 1.00 0.00 H new ATOM 0 HA ASP A 47 8.466 8.891 -5.544 1.00 0.00 H new ATOM 0 HB2 ASP A 47 9.561 10.551 -7.040 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.072 10.015 -7.793 1.00 0.00 H new ATOM 723 N ALA A 48 7.695 11.310 -3.662 1.00 0.00 N ATOM 724 CA ALA A 48 8.141 12.092 -2.463 1.00 0.00 C ATOM 725 C ALA A 48 8.961 11.205 -1.518 1.00 0.00 C ATOM 726 O ALA A 48 10.165 11.340 -1.411 1.00 0.00 O ATOM 727 CB ALA A 48 6.845 12.541 -1.781 1.00 0.00 C ATOM 0 H ALA A 48 6.688 11.312 -3.827 1.00 0.00 H new ATOM 0 HA ALA A 48 8.777 12.934 -2.736 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.085 13.122 -0.890 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.265 13.155 -2.470 1.00 0.00 H new ATOM 0 HB3 ALA A 48 6.261 11.665 -1.497 1.00 0.00 H new ATOM 733 N THR A 49 8.310 10.298 -0.839 1.00 0.00 N ATOM 734 CA THR A 49 9.030 9.387 0.101 1.00 0.00 C ATOM 735 C THR A 49 8.647 7.935 -0.199 1.00 0.00 C ATOM 736 O THR A 49 8.528 7.115 0.690 1.00 0.00 O ATOM 737 CB THR A 49 8.557 9.797 1.501 1.00 0.00 C ATOM 738 OG1 THR A 49 9.164 8.950 2.467 1.00 0.00 O ATOM 739 CG2 THR A 49 7.032 9.673 1.601 1.00 0.00 C ATOM 0 H THR A 49 7.303 10.148 -0.895 1.00 0.00 H new ATOM 0 HA THR A 49 10.114 9.461 0.010 1.00 0.00 H new ATOM 0 HB THR A 49 8.841 10.833 1.685 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.983 8.014 2.241 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.708 9.967 2.599 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.565 10.324 0.862 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.738 8.640 1.413 1.00 0.00 H new ATOM 747 N LYS A 50 8.451 7.623 -1.455 1.00 0.00 N ATOM 748 CA LYS A 50 8.070 6.232 -1.858 1.00 0.00 C ATOM 749 C LYS A 50 6.796 5.780 -1.135 1.00 0.00 C ATOM 750 O LYS A 50 6.701 4.657 -0.677 1.00 0.00 O ATOM 751 CB LYS A 50 9.256 5.337 -1.474 1.00 0.00 C ATOM 752 CG LYS A 50 10.523 5.830 -2.181 1.00 0.00 C ATOM 753 CD LYS A 50 11.579 4.722 -2.172 1.00 0.00 C ATOM 754 CE LYS A 50 11.520 3.947 -3.490 1.00 0.00 C ATOM 755 NZ LYS A 50 12.220 4.814 -4.478 1.00 0.00 N ATOM 0 H LYS A 50 8.540 8.281 -2.230 1.00 0.00 H new ATOM 0 HA LYS A 50 7.859 6.177 -2.926 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.401 5.352 -0.394 1.00 0.00 H new ATOM 0 HB3 LYS A 50 9.050 4.304 -1.754 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.291 6.117 -3.207 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.909 6.718 -1.681 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.571 5.152 -2.035 1.00 0.00 H new ATOM 0 HD3 LYS A 50 11.406 4.047 -1.334 1.00 0.00 H new ATOM 0 HE2 LYS A 50 12.009 2.977 -3.400 1.00 0.00 H new ATOM 0 HE3 LYS A 50 10.490 3.758 -3.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.635 4.908 -5.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.381 5.754 -4.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 13.134 4.386 -4.729 1.00 0.00 H new ATOM 769 N THR A 51 5.810 6.640 -1.048 1.00 0.00 N ATOM 770 CA THR A 51 4.532 6.254 -0.376 1.00 0.00 C ATOM 771 C THR A 51 3.581 5.653 -1.417 1.00 0.00 C ATOM 772 O THR A 51 3.830 5.726 -2.606 1.00 0.00 O ATOM 773 CB THR A 51 3.966 7.558 0.201 1.00 0.00 C ATOM 774 OG1 THR A 51 4.862 8.063 1.178 1.00 0.00 O ATOM 775 CG2 THR A 51 2.605 7.299 0.854 1.00 0.00 C ATOM 0 H THR A 51 5.836 7.592 -1.414 1.00 0.00 H new ATOM 0 HA THR A 51 4.672 5.509 0.407 1.00 0.00 H new ATOM 0 HB THR A 51 3.844 8.281 -0.605 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.506 8.897 1.549 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.213 8.231 1.260 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.912 6.908 0.109 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.720 6.573 1.659 1.00 0.00 H new ATOM 783 N TRP A 52 2.503 5.052 -0.981 1.00 0.00 N ATOM 784 CA TRP A 52 1.547 4.437 -1.948 1.00 0.00 C ATOM 785 C TRP A 52 0.101 4.766 -1.574 1.00 0.00 C ATOM 786 O TRP A 52 -0.161 5.568 -0.698 1.00 0.00 O ATOM 787 CB TRP A 52 1.774 2.937 -1.817 1.00 0.00 C ATOM 788 CG TRP A 52 3.012 2.536 -2.543 1.00 0.00 C ATOM 789 CD1 TRP A 52 4.238 2.400 -1.994 1.00 0.00 C ATOM 790 CD2 TRP A 52 3.148 2.201 -3.942 1.00 0.00 C ATOM 791 NE1 TRP A 52 5.127 2.014 -2.984 1.00 0.00 N ATOM 792 CE2 TRP A 52 4.497 1.878 -4.206 1.00 0.00 C ATOM 793 CE3 TRP A 52 2.231 2.156 -4.995 1.00 0.00 C ATOM 794 CZ2 TRP A 52 4.922 1.519 -5.486 1.00 0.00 C ATOM 795 CZ3 TRP A 52 2.648 1.794 -6.286 1.00 0.00 C ATOM 796 CH2 TRP A 52 3.994 1.477 -6.532 1.00 0.00 C ATOM 0 H TRP A 52 2.245 4.961 0.002 1.00 0.00 H new ATOM 0 HA TRP A 52 1.708 4.807 -2.960 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.857 2.665 -0.765 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.917 2.396 -2.219 1.00 0.00 H new ATOM 0 HD1 TRP A 52 4.485 2.565 -0.956 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.122 1.851 -2.830 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.195 2.401 -4.815 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 5.958 1.276 -5.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.931 1.759 -7.093 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.312 1.201 -7.527 1.00 0.00 H new ATOM 807 N THR A 53 -0.838 4.133 -2.234 1.00 0.00 N ATOM 808 CA THR A 53 -2.278 4.378 -1.930 1.00 0.00 C ATOM 809 C THR A 53 -3.110 3.157 -2.343 1.00 0.00 C ATOM 810 O THR A 53 -2.585 2.177 -2.835 1.00 0.00 O ATOM 811 CB THR A 53 -2.672 5.607 -2.759 1.00 0.00 C ATOM 812 OG1 THR A 53 -1.588 6.526 -2.805 1.00 0.00 O ATOM 813 CG2 THR A 53 -3.886 6.286 -2.124 1.00 0.00 C ATOM 0 H THR A 53 -0.665 3.453 -2.975 1.00 0.00 H new ATOM 0 HA THR A 53 -2.452 4.545 -0.867 1.00 0.00 H new ATOM 0 HB THR A 53 -2.919 5.290 -3.772 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.430 6.799 -3.733 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.165 7.159 -2.714 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.721 5.586 -2.095 1.00 0.00 H new ATOM 0 HG23 THR A 53 -3.639 6.598 -1.109 1.00 0.00 H new ATOM 821 N VAL A 54 -4.403 3.207 -2.135 1.00 0.00 N ATOM 822 CA VAL A 54 -5.291 2.049 -2.503 1.00 0.00 C ATOM 823 C VAL A 54 -6.752 2.416 -2.202 1.00 0.00 C ATOM 824 O VAL A 54 -7.276 2.110 -1.148 1.00 0.00 O ATOM 825 CB VAL A 54 -4.813 0.847 -1.642 1.00 0.00 C ATOM 826 CG1 VAL A 54 -4.645 1.271 -0.189 1.00 0.00 C ATOM 827 CG2 VAL A 54 -5.824 -0.307 -1.698 1.00 0.00 C ATOM 0 H VAL A 54 -4.889 4.004 -1.723 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.234 1.799 -3.562 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.858 0.512 -2.048 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.310 0.419 0.402 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.906 2.070 -0.126 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.599 1.629 0.198 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.465 -1.135 -1.087 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.787 0.034 -1.317 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.939 -0.640 -2.729 1.00 0.00 H new ATOM 837 N THR A 55 -7.405 3.072 -3.128 1.00 0.00 N ATOM 838 CA THR A 55 -8.829 3.469 -2.914 1.00 0.00 C ATOM 839 C THR A 55 -9.769 2.409 -3.494 1.00 0.00 C ATOM 840 O THR A 55 -9.611 1.979 -4.620 1.00 0.00 O ATOM 841 CB THR A 55 -8.985 4.792 -3.665 1.00 0.00 C ATOM 842 OG1 THR A 55 -7.907 5.654 -3.330 1.00 0.00 O ATOM 843 CG2 THR A 55 -10.308 5.449 -3.271 1.00 0.00 C ATOM 0 H THR A 55 -7.011 3.351 -4.027 1.00 0.00 H new ATOM 0 HA THR A 55 -9.077 3.566 -1.857 1.00 0.00 H new ATOM 0 HB THR A 55 -8.980 4.605 -4.739 1.00 0.00 H new ATOM 0 HG1 THR A 55 -8.004 6.502 -3.812 1.00 0.00 H new ATOM 0 HG21 THR A 55 -10.419 6.392 -3.806 1.00 0.00 H new ATOM 0 HG22 THR A 55 -11.134 4.786 -3.528 1.00 0.00 H new ATOM 0 HG23 THR A 55 -10.315 5.638 -2.198 1.00 0.00 H new ATOM 851 N GLU A 56 -10.745 1.989 -2.730 1.00 0.00 N ATOM 852 CA GLU A 56 -11.704 0.955 -3.231 1.00 0.00 C ATOM 853 C GLU A 56 -12.452 1.481 -4.459 1.00 0.00 C ATOM 854 O GLU A 56 -12.930 2.602 -4.403 1.00 0.00 O ATOM 855 CB GLU A 56 -12.678 0.713 -2.075 1.00 0.00 C ATOM 856 CG GLU A 56 -13.217 -0.717 -2.152 1.00 0.00 C ATOM 857 CD GLU A 56 -14.093 -0.868 -3.397 1.00 0.00 C ATOM 858 OE1 GLU A 56 -14.951 -0.024 -3.599 1.00 0.00 O ATOM 859 OE2 GLU A 56 -13.891 -1.824 -4.127 1.00 0.00 O ATOM 860 OXT GLU A 56 -12.535 0.753 -5.435 1.00 0.00 O ATOM 0 H GLU A 56 -10.920 2.317 -1.780 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.198 0.038 -3.532 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.174 0.872 -1.122 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -13.501 1.426 -2.124 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.390 -1.427 -2.188 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -13.796 -0.947 -1.257 1.00 0.00 H new TER 867 GLU A 56