USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 489 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 10 GLN : amide:sc= -0.316 X(o=-1.3,f=-1) USER MOD Set 1.2: A 18 THR OG1 : rot 160:sc= -1.01 USER MOD Single : A 0 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 0 MET N :NH3+ -167:sc= -0.0505 (180deg=-0.206) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -161:sc= -0.787 (180deg=-1.86!) USER MOD Single : A 12 GLN : amide:sc= -0.195 K(o=-0.2,f=-2.3!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= -0.142 (180deg=-0.489) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -0.576 X(o=-0.58,f=-0.39) USER MOD Single : A 29 LYS NZ :NH3+ -168:sc= -0.0223 (180deg=-0.215) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -2.05 K(o=-2.1,f=-9!) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 41 HIS : no HE2:sc= 0.731 K(o=0.73,f=-3.8!) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 4.151 -8.800 -9.763 1.00 0.00 N ATOM 2 CA MET A 0 4.058 -10.176 -9.209 1.00 0.00 C ATOM 3 C MET A 0 3.226 -10.202 -7.931 1.00 0.00 C ATOM 4 O MET A 0 2.577 -11.201 -7.621 1.00 0.00 O ATOM 5 CB MET A 0 5.474 -10.684 -8.927 1.00 0.00 C ATOM 6 CG MET A 0 5.514 -12.105 -8.390 1.00 0.00 C ATOM 7 SD MET A 0 5.901 -13.319 -9.665 1.00 0.00 S ATOM 8 CE MET A 0 7.242 -14.213 -8.885 1.00 0.00 C ATOM 0 H1 MET A 0 4.526 -8.841 -10.732 1.00 0.00 H new ATOM 0 H2 MET A 0 3.206 -8.366 -9.776 1.00 0.00 H new ATOM 0 H3 MET A 0 4.786 -8.229 -9.169 1.00 0.00 H new ATOM 0 HA MET A 0 3.563 -10.821 -9.935 1.00 0.00 H new ATOM 0 HB2 MET A 0 6.058 -10.635 -9.846 1.00 0.00 H new ATOM 0 HB3 MET A 0 5.953 -10.019 -8.208 1.00 0.00 H new ATOM 0 HG2 MET A 0 6.258 -12.168 -7.596 1.00 0.00 H new ATOM 0 HG3 MET A 0 4.550 -12.348 -7.943 1.00 0.00 H new ATOM 0 HE1 MET A 0 7.591 -15.001 -9.553 1.00 0.00 H new ATOM 0 HE2 MET A 0 8.062 -13.527 -8.673 1.00 0.00 H new ATOM 0 HE3 MET A 0 6.890 -14.656 -7.953 1.00 0.00 H new ATOM 20 N LYS A 1 3.249 -9.097 -7.192 1.00 0.00 N ATOM 21 CA LYS A 1 2.496 -8.995 -5.947 1.00 0.00 C ATOM 22 C LYS A 1 1.676 -7.709 -5.908 1.00 0.00 C ATOM 23 O LYS A 1 2.211 -6.627 -5.668 1.00 0.00 O ATOM 24 CB LYS A 1 3.445 -9.045 -4.748 1.00 0.00 C ATOM 25 CG LYS A 1 2.804 -9.606 -3.490 1.00 0.00 C ATOM 26 CD LYS A 1 3.844 -10.187 -2.546 1.00 0.00 C ATOM 27 CE LYS A 1 3.341 -11.454 -1.875 1.00 0.00 C ATOM 28 NZ LYS A 1 4.441 -12.206 -1.211 1.00 0.00 N ATOM 0 H LYS A 1 3.780 -8.261 -7.434 1.00 0.00 H new ATOM 0 HA LYS A 1 1.811 -9.841 -5.896 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.312 -9.653 -5.006 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.811 -8.039 -4.542 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.249 -8.818 -2.981 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.085 -10.379 -3.761 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.758 -10.405 -3.099 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.100 -9.449 -1.786 1.00 0.00 H new ATOM 0 HE2 LYS A 1 2.581 -11.197 -1.138 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.862 -12.092 -2.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.056 -13.063 -0.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.155 -12.474 -1.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.882 -11.607 -0.484 1.00 0.00 H new ATOM 42 N ALA A 2 0.374 -7.836 -6.145 1.00 0.00 N ATOM 43 CA ALA A 2 -0.521 -6.684 -6.136 1.00 0.00 C ATOM 44 C ALA A 2 -1.610 -6.843 -5.081 1.00 0.00 C ATOM 45 O ALA A 2 -2.035 -7.958 -4.776 1.00 0.00 O ATOM 46 CB ALA A 2 -1.141 -6.488 -7.512 1.00 0.00 C ATOM 0 H ALA A 2 -0.085 -8.725 -6.346 1.00 0.00 H new ATOM 0 HA ALA A 2 0.066 -5.801 -5.884 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.807 -5.625 -7.492 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.353 -6.321 -8.246 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.708 -7.378 -7.785 1.00 0.00 H new ATOM 52 N ALA A 3 -2.059 -5.721 -4.529 1.00 0.00 N ATOM 53 CA ALA A 3 -3.100 -5.735 -3.508 1.00 0.00 C ATOM 54 C ALA A 3 -4.051 -4.555 -3.678 1.00 0.00 C ATOM 55 O ALA A 3 -3.640 -3.467 -4.079 1.00 0.00 O ATOM 56 CB ALA A 3 -2.477 -5.717 -2.120 1.00 0.00 C ATOM 0 H ALA A 3 -1.718 -4.791 -4.771 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.677 -6.653 -3.624 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.265 -5.728 -1.367 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.843 -6.595 -1.994 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.876 -4.816 -2.003 1.00 0.00 H new ATOM 62 N ARG A 4 -5.325 -4.779 -3.371 1.00 0.00 N ATOM 63 CA ARG A 4 -6.333 -3.733 -3.490 1.00 0.00 C ATOM 64 C ARG A 4 -6.732 -3.202 -2.117 1.00 0.00 C ATOM 65 O ARG A 4 -7.241 -3.945 -1.277 1.00 0.00 O ATOM 66 CB ARG A 4 -7.567 -4.264 -4.223 1.00 0.00 C ATOM 67 CG ARG A 4 -8.470 -3.168 -4.767 1.00 0.00 C ATOM 68 CD ARG A 4 -9.688 -3.745 -5.471 1.00 0.00 C ATOM 69 NE ARG A 4 -10.929 -3.122 -5.017 1.00 0.00 N ATOM 70 CZ ARG A 4 -11.543 -3.436 -3.878 1.00 0.00 C ATOM 71 NH1 ARG A 4 -11.033 -4.361 -3.075 1.00 0.00 N ATOM 72 NH2 ARG A 4 -12.670 -2.824 -3.541 1.00 0.00 N ATOM 0 H ARG A 4 -5.683 -5.674 -3.038 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.902 -2.913 -4.065 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.244 -4.900 -5.047 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.142 -4.892 -3.542 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.793 -2.523 -3.950 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.908 -2.545 -5.463 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.585 -3.605 -6.547 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.735 -4.819 -5.292 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.350 -2.404 -5.607 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.166 -4.835 -3.329 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.507 -4.598 -2.204 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.067 -2.112 -4.154 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.140 -3.065 -2.668 1.00 0.00 H new ATOM 86 N LEU A 5 -6.496 -1.913 -1.895 1.00 0.00 N ATOM 87 CA LEU A 5 -6.829 -1.281 -0.624 1.00 0.00 C ATOM 88 C LEU A 5 -8.338 -1.115 -0.478 1.00 0.00 C ATOM 89 O LEU A 5 -9.069 -1.100 -1.468 1.00 0.00 O ATOM 90 CB LEU A 5 -6.141 0.082 -0.511 1.00 0.00 C ATOM 91 CG LEU A 5 -4.811 0.077 0.247 1.00 0.00 C ATOM 92 CD1 LEU A 5 -4.974 -0.575 1.612 1.00 0.00 C ATOM 93 CD2 LEU A 5 -3.739 -0.637 -0.562 1.00 0.00 C ATOM 0 H LEU A 5 -6.075 -1.285 -2.580 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.473 -1.927 0.178 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.968 0.469 -1.515 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.821 0.775 -0.016 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.498 1.110 0.397 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.018 -0.569 2.135 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.710 -0.020 2.195 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.312 -1.604 1.486 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.800 -0.631 -0.008 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.046 -1.667 -0.744 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.601 -0.126 -1.515 1.00 0.00 H new ATOM 105 N LYS A 6 -8.796 -0.986 0.763 1.00 0.00 N ATOM 106 CA LYS A 6 -10.218 -0.816 1.034 1.00 0.00 C ATOM 107 C LYS A 6 -10.442 -0.090 2.359 1.00 0.00 C ATOM 108 O LYS A 6 -11.486 -0.245 2.993 1.00 0.00 O ATOM 109 CB LYS A 6 -10.922 -2.174 1.053 1.00 0.00 C ATOM 110 CG LYS A 6 -10.623 -2.999 2.293 1.00 0.00 C ATOM 111 CD LYS A 6 -11.259 -4.376 2.216 1.00 0.00 C ATOM 112 CE LYS A 6 -10.264 -5.424 1.745 1.00 0.00 C ATOM 113 NZ LYS A 6 -9.669 -5.071 0.427 1.00 0.00 N ATOM 0 H LYS A 6 -8.205 -0.996 1.594 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.642 -0.207 0.236 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -11.998 -2.016 0.983 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.625 -2.740 0.170 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.544 -3.102 2.411 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.991 -2.476 3.176 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.646 -4.655 3.196 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.109 -4.348 1.534 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.471 -5.530 2.485 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.762 -6.391 1.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.260 -5.922 -0.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.407 -4.684 -0.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.923 -4.359 0.562 1.00 0.00 H new ATOM 127 N PHE A 7 -9.459 0.703 2.771 1.00 0.00 N ATOM 128 CA PHE A 7 -9.556 1.451 4.019 1.00 0.00 C ATOM 129 C PHE A 7 -8.997 2.858 3.853 1.00 0.00 C ATOM 130 O PHE A 7 -7.802 3.087 4.041 1.00 0.00 O ATOM 131 CB PHE A 7 -8.809 0.723 5.137 1.00 0.00 C ATOM 132 CG PHE A 7 -9.178 -0.727 5.263 1.00 0.00 C ATOM 133 CD1 PHE A 7 -10.267 -1.115 6.028 1.00 0.00 C ATOM 134 CD2 PHE A 7 -8.436 -1.702 4.617 1.00 0.00 C ATOM 135 CE1 PHE A 7 -10.609 -2.449 6.144 1.00 0.00 C ATOM 136 CE2 PHE A 7 -8.772 -3.037 4.730 1.00 0.00 C ATOM 137 CZ PHE A 7 -9.860 -3.412 5.494 1.00 0.00 C ATOM 0 H PHE A 7 -8.588 0.844 2.260 1.00 0.00 H new ATOM 0 HA PHE A 7 -10.610 1.526 4.286 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.737 0.802 4.957 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -9.011 1.224 6.084 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -10.855 -0.367 6.539 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.585 -1.415 4.018 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -11.460 -2.739 6.742 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.185 -3.787 4.221 1.00 0.00 H new ATOM 0 HZ PHE A 7 -10.125 -4.455 5.583 1.00 0.00 H new ATOM 147 N ASP A 8 -9.867 3.800 3.499 1.00 0.00 N ATOM 148 CA ASP A 8 -9.460 5.190 3.308 1.00 0.00 C ATOM 149 C ASP A 8 -8.587 5.673 4.465 1.00 0.00 C ATOM 150 O ASP A 8 -9.092 6.093 5.506 1.00 0.00 O ATOM 151 CB ASP A 8 -10.691 6.089 3.172 1.00 0.00 C ATOM 152 CG ASP A 8 -11.582 6.042 4.398 1.00 0.00 C ATOM 153 OD1 ASP A 8 -11.487 5.060 5.164 1.00 0.00 O ATOM 154 OD2 ASP A 8 -12.374 6.988 4.593 1.00 0.00 O ATOM 0 H ASP A 8 -10.859 3.626 3.338 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.873 5.245 2.391 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.370 7.116 2.999 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.265 5.784 2.297 1.00 0.00 H new ATOM 159 N PHE A 9 -7.273 5.605 4.273 1.00 0.00 N ATOM 160 CA PHE A 9 -6.327 6.029 5.299 1.00 0.00 C ATOM 161 C PHE A 9 -5.675 7.356 4.924 1.00 0.00 C ATOM 162 O PHE A 9 -5.415 7.622 3.751 1.00 0.00 O ATOM 163 CB PHE A 9 -5.253 4.958 5.503 1.00 0.00 C ATOM 164 CG PHE A 9 -4.921 4.707 6.946 1.00 0.00 C ATOM 165 CD1 PHE A 9 -5.909 4.336 7.844 1.00 0.00 C ATOM 166 CD2 PHE A 9 -3.620 4.841 7.405 1.00 0.00 C ATOM 167 CE1 PHE A 9 -5.607 4.104 9.172 1.00 0.00 C ATOM 168 CE2 PHE A 9 -3.311 4.610 8.732 1.00 0.00 C ATOM 169 CZ PHE A 9 -4.306 4.241 9.616 1.00 0.00 C ATOM 0 H PHE A 9 -6.840 5.260 3.416 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.876 6.167 6.231 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.590 4.026 5.049 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.347 5.259 4.977 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -6.927 4.227 7.502 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.839 5.129 6.717 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -6.387 3.816 9.862 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.293 4.718 9.077 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.067 4.060 10.654 1.00 0.00 H new ATOM 179 N GLN A 10 -5.412 8.183 5.930 1.00 0.00 N ATOM 180 CA GLN A 10 -4.788 9.482 5.709 1.00 0.00 C ATOM 181 C GLN A 10 -3.318 9.455 6.117 1.00 0.00 C ATOM 182 O GLN A 10 -2.979 9.032 7.222 1.00 0.00 O ATOM 183 CB GLN A 10 -5.527 10.567 6.494 1.00 0.00 C ATOM 184 CG GLN A 10 -5.554 11.915 5.791 1.00 0.00 C ATOM 185 CD GLN A 10 -4.221 12.635 5.858 1.00 0.00 C ATOM 186 OE1 GLN A 10 -3.729 12.954 6.940 1.00 0.00 O ATOM 187 NE2 GLN A 10 -3.629 12.894 4.698 1.00 0.00 N ATOM 0 H GLN A 10 -5.621 7.977 6.907 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.848 9.710 4.645 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.551 10.240 6.674 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.054 10.684 7.469 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.833 11.771 4.747 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.324 12.541 6.243 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -4.073 12.611 3.824 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.730 13.376 4.681 1.00 0.00 H new ATOM 196 N ALA A 11 -2.450 9.907 5.218 1.00 0.00 N ATOM 197 CA ALA A 11 -1.017 9.933 5.487 1.00 0.00 C ATOM 198 C ALA A 11 -0.685 10.920 6.601 1.00 0.00 C ATOM 199 O ALA A 11 -1.182 12.046 6.615 1.00 0.00 O ATOM 200 CB ALA A 11 -0.249 10.285 4.222 1.00 0.00 C ATOM 0 H ALA A 11 -2.713 10.260 4.298 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.717 8.939 5.817 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.819 10.301 4.438 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.453 9.540 3.453 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.562 11.267 3.868 1.00 0.00 H new ATOM 206 N GLN A 12 0.159 10.490 7.533 1.00 0.00 N ATOM 207 CA GLN A 12 0.559 11.333 8.651 1.00 0.00 C ATOM 208 C GLN A 12 1.873 12.047 8.350 1.00 0.00 C ATOM 209 O GLN A 12 2.060 13.206 8.720 1.00 0.00 O ATOM 210 CB GLN A 12 0.700 10.496 9.924 1.00 0.00 C ATOM 211 CG GLN A 12 1.327 9.129 9.701 1.00 0.00 C ATOM 212 CD GLN A 12 2.176 8.679 10.873 1.00 0.00 C ATOM 213 OE1 GLN A 12 2.636 9.495 11.671 1.00 0.00 O ATOM 214 NE2 GLN A 12 2.389 7.372 10.983 1.00 0.00 N ATOM 0 H GLN A 12 0.579 9.561 7.535 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.216 12.084 8.803 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.304 11.048 10.644 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.286 10.364 10.370 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.539 8.396 9.525 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.942 9.158 8.802 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.988 6.731 10.299 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.953 7.010 11.752 1.00 0.00 H new ATOM 223 N SER A 13 2.780 11.347 7.676 1.00 0.00 N ATOM 224 CA SER A 13 4.076 11.915 7.325 1.00 0.00 C ATOM 225 C SER A 13 4.096 12.369 5.867 1.00 0.00 C ATOM 226 O SER A 13 3.436 11.774 5.015 1.00 0.00 O ATOM 227 CB SER A 13 5.187 10.890 7.567 1.00 0.00 C ATOM 228 OG SER A 13 5.742 11.036 8.863 1.00 0.00 O ATOM 0 H SER A 13 2.641 10.386 7.362 1.00 0.00 H new ATOM 0 HA SER A 13 4.247 12.785 7.959 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.788 9.882 7.450 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.969 11.012 6.817 1.00 0.00 H new ATOM 0 HG SER A 13 6.448 10.369 8.994 1.00 0.00 H new ATOM 234 N PRO A 14 4.856 13.434 5.560 1.00 0.00 N ATOM 235 CA PRO A 14 4.955 13.964 4.195 1.00 0.00 C ATOM 236 C PRO A 14 5.395 12.902 3.192 1.00 0.00 C ATOM 237 O PRO A 14 5.088 12.992 2.003 1.00 0.00 O ATOM 238 CB PRO A 14 6.018 15.061 4.311 1.00 0.00 C ATOM 239 CG PRO A 14 6.007 15.455 5.747 1.00 0.00 C ATOM 240 CD PRO A 14 5.674 14.206 6.513 1.00 0.00 C ATOM 0 HA PRO A 14 3.993 14.323 3.829 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.999 14.694 4.010 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.783 15.908 3.667 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.975 15.853 6.050 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.269 16.236 5.932 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.572 13.662 6.806 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.124 14.429 7.427 1.00 0.00 H new ATOM 248 N LYS A 15 6.118 11.897 3.678 1.00 0.00 N ATOM 249 CA LYS A 15 6.603 10.819 2.822 1.00 0.00 C ATOM 250 C LYS A 15 5.537 9.743 2.635 1.00 0.00 C ATOM 251 O LYS A 15 5.503 9.062 1.610 1.00 0.00 O ATOM 252 CB LYS A 15 7.869 10.199 3.415 1.00 0.00 C ATOM 253 CG LYS A 15 7.649 9.545 4.770 1.00 0.00 C ATOM 254 CD LYS A 15 7.748 8.030 4.684 1.00 0.00 C ATOM 255 CE LYS A 15 9.128 7.585 4.228 1.00 0.00 C ATOM 256 NZ LYS A 15 10.212 8.319 4.938 1.00 0.00 N ATOM 0 H LYS A 15 6.381 11.807 4.659 1.00 0.00 H new ATOM 0 HA LYS A 15 6.836 11.245 1.846 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.259 9.455 2.721 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.631 10.973 3.514 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.388 9.919 5.479 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.668 9.825 5.155 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.528 7.594 5.659 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.996 7.654 3.990 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.240 6.515 4.402 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.224 7.745 3.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.119 7.835 4.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.271 9.291 4.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.004 8.345 5.957 1.00 0.00 H new ATOM 270 N GLU A 16 4.668 9.594 3.630 1.00 0.00 N ATOM 271 CA GLU A 16 3.603 8.598 3.572 1.00 0.00 C ATOM 272 C GLU A 16 2.728 8.807 2.339 1.00 0.00 C ATOM 273 O GLU A 16 2.948 9.734 1.559 1.00 0.00 O ATOM 274 CB GLU A 16 2.745 8.662 4.838 1.00 0.00 C ATOM 275 CG GLU A 16 3.158 7.659 5.903 1.00 0.00 C ATOM 276 CD GLU A 16 1.973 6.941 6.518 1.00 0.00 C ATOM 277 OE1 GLU A 16 1.412 6.044 5.854 1.00 0.00 O ATOM 278 OE2 GLU A 16 1.605 7.274 7.665 1.00 0.00 O ATOM 0 H GLU A 16 4.680 10.150 4.485 1.00 0.00 H new ATOM 0 HA GLU A 16 4.065 7.613 3.505 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.802 9.667 5.255 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.703 8.487 4.570 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.834 6.926 5.464 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.713 8.175 6.687 1.00 0.00 H new ATOM 285 N LEU A 17 1.736 7.938 2.168 1.00 0.00 N ATOM 286 CA LEU A 17 0.830 8.027 1.029 1.00 0.00 C ATOM 287 C LEU A 17 -0.624 8.012 1.487 1.00 0.00 C ATOM 288 O LEU A 17 -1.012 7.203 2.330 1.00 0.00 O ATOM 289 CB LEU A 17 1.081 6.870 0.060 1.00 0.00 C ATOM 290 CG LEU A 17 0.823 7.187 -1.414 1.00 0.00 C ATOM 291 CD1 LEU A 17 -0.587 7.723 -1.606 1.00 0.00 C ATOM 292 CD2 LEU A 17 1.849 8.182 -1.934 1.00 0.00 C ATOM 0 H LEU A 17 1.540 7.165 2.804 1.00 0.00 H new ATOM 0 HA LEU A 17 1.022 8.970 0.518 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.115 6.544 0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.449 6.030 0.350 1.00 0.00 H new ATOM 0 HG LEU A 17 0.920 6.264 -1.986 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.752 7.943 -2.661 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.308 6.977 -1.274 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.713 8.634 -1.021 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.649 8.395 -2.984 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.785 9.105 -1.358 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.849 7.760 -1.833 1.00 0.00 H new ATOM 304 N THR A 18 -1.425 8.910 0.924 1.00 0.00 N ATOM 305 CA THR A 18 -2.838 8.999 1.272 1.00 0.00 C ATOM 306 C THR A 18 -3.710 8.492 0.128 1.00 0.00 C ATOM 307 O THR A 18 -3.635 8.996 -0.993 1.00 0.00 O ATOM 308 CB THR A 18 -3.212 10.442 1.613 1.00 0.00 C ATOM 309 OG1 THR A 18 -2.418 10.928 2.680 1.00 0.00 O ATOM 310 CG2 THR A 18 -4.664 10.606 2.010 1.00 0.00 C ATOM 0 H THR A 18 -1.120 9.587 0.225 1.00 0.00 H new ATOM 0 HA THR A 18 -3.012 8.371 2.146 1.00 0.00 H new ATOM 0 HB THR A 18 -3.035 11.009 0.699 1.00 0.00 H new ATOM 0 HG1 THR A 18 -2.431 11.908 2.677 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.863 11.653 2.239 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.304 10.287 1.188 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.872 9.997 2.890 1.00 0.00 H new ATOM 318 N LEU A 19 -4.538 7.494 0.418 1.00 0.00 N ATOM 319 CA LEU A 19 -5.424 6.921 -0.588 1.00 0.00 C ATOM 320 C LEU A 19 -6.763 6.529 0.027 1.00 0.00 C ATOM 321 O LEU A 19 -6.863 6.303 1.233 1.00 0.00 O ATOM 322 CB LEU A 19 -4.770 5.701 -1.239 1.00 0.00 C ATOM 323 CG LEU A 19 -4.277 4.631 -0.263 1.00 0.00 C ATOM 324 CD1 LEU A 19 -4.314 3.257 -0.915 1.00 0.00 C ATOM 325 CD2 LEU A 19 -2.871 4.956 0.218 1.00 0.00 C ATOM 0 H LEU A 19 -4.614 7.066 1.341 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.604 7.678 -1.352 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.487 5.245 -1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.926 6.038 -1.841 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.942 4.620 0.601 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.960 2.508 -0.206 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.336 3.022 -1.211 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.672 3.255 -1.796 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.536 4.184 0.911 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.194 4.995 -0.636 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.874 5.922 0.723 1.00 0.00 H new ATOM 337 N GLN A 20 -7.792 6.454 -0.811 1.00 0.00 N ATOM 338 CA GLN A 20 -9.127 6.092 -0.352 1.00 0.00 C ATOM 339 C GLN A 20 -9.428 4.626 -0.649 1.00 0.00 C ATOM 340 O GLN A 20 -8.799 4.015 -1.514 1.00 0.00 O ATOM 341 CB GLN A 20 -10.175 6.983 -1.021 1.00 0.00 C ATOM 342 CG GLN A 20 -11.388 7.260 -0.147 1.00 0.00 C ATOM 343 CD GLN A 20 -12.627 7.584 -0.958 1.00 0.00 C ATOM 344 OE1 GLN A 20 -13.001 8.748 -1.103 1.00 0.00 O ATOM 345 NE2 GLN A 20 -13.271 6.553 -1.492 1.00 0.00 N ATOM 0 H GLN A 20 -7.726 6.639 -1.812 1.00 0.00 H new ATOM 0 HA GLN A 20 -9.165 6.240 0.727 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.712 7.931 -1.296 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.505 6.510 -1.946 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.586 6.391 0.480 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.168 8.092 0.521 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.925 5.605 -1.346 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -14.112 6.709 -2.048 1.00 0.00 H new ATOM 354 N LYS A 21 -10.397 4.068 0.071 1.00 0.00 N ATOM 355 CA LYS A 21 -10.791 2.674 -0.113 1.00 0.00 C ATOM 356 C LYS A 21 -11.050 2.376 -1.590 1.00 0.00 C ATOM 357 O LYS A 21 -11.651 3.182 -2.300 1.00 0.00 O ATOM 358 CB LYS A 21 -12.040 2.372 0.726 1.00 0.00 C ATOM 359 CG LYS A 21 -12.726 1.055 0.386 1.00 0.00 C ATOM 360 CD LYS A 21 -14.192 1.260 0.039 1.00 0.00 C ATOM 361 CE LYS A 21 -14.619 0.376 -1.122 1.00 0.00 C ATOM 362 NZ LYS A 21 -16.032 -0.072 -0.988 1.00 0.00 N ATOM 0 H LYS A 21 -10.926 4.562 0.790 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.977 2.031 0.222 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.760 2.360 1.779 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.755 3.184 0.595 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.215 0.584 -0.454 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.644 0.372 1.232 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.808 1.039 0.911 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.364 2.306 -0.216 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.498 0.922 -2.058 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.966 -0.495 -1.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.284 -0.672 -1.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.142 -0.615 -0.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.658 0.758 -0.963 1.00 0.00 H new ATOM 376 N GLY A 22 -10.590 1.214 -2.045 1.00 0.00 N ATOM 377 CA GLY A 22 -10.781 0.834 -3.432 1.00 0.00 C ATOM 378 C GLY A 22 -9.554 1.089 -4.289 1.00 0.00 C ATOM 379 O GLY A 22 -9.529 0.727 -5.466 1.00 0.00 O ATOM 0 H GLY A 22 -10.089 0.530 -1.478 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.039 -0.224 -3.481 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.626 1.388 -3.842 1.00 0.00 H new ATOM 383 N ASP A 23 -8.533 1.713 -3.707 1.00 0.00 N ATOM 384 CA ASP A 23 -7.306 2.010 -4.438 1.00 0.00 C ATOM 385 C ASP A 23 -6.447 0.760 -4.590 1.00 0.00 C ATOM 386 O ASP A 23 -6.310 -0.029 -3.655 1.00 0.00 O ATOM 387 CB ASP A 23 -6.514 3.105 -3.722 1.00 0.00 C ATOM 388 CG ASP A 23 -5.581 3.850 -4.656 1.00 0.00 C ATOM 389 OD1 ASP A 23 -4.808 3.185 -5.377 1.00 0.00 O ATOM 390 OD2 ASP A 23 -5.623 5.098 -4.667 1.00 0.00 O ATOM 0 H ASP A 23 -8.531 2.021 -2.735 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.581 2.362 -5.432 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.207 3.812 -3.266 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.934 2.660 -2.913 1.00 0.00 H new ATOM 395 N ILE A 24 -5.870 0.584 -5.774 1.00 0.00 N ATOM 396 CA ILE A 24 -5.024 -0.571 -6.047 1.00 0.00 C ATOM 397 C ILE A 24 -3.580 -0.147 -6.302 1.00 0.00 C ATOM 398 O ILE A 24 -3.311 0.684 -7.169 1.00 0.00 O ATOM 399 CB ILE A 24 -5.540 -1.373 -7.261 1.00 0.00 C ATOM 400 CG1 ILE A 24 -4.718 -2.652 -7.446 1.00 0.00 C ATOM 401 CG2 ILE A 24 -5.501 -0.520 -8.521 1.00 0.00 C ATOM 402 CD1 ILE A 24 -5.508 -3.917 -7.192 1.00 0.00 C ATOM 0 H ILE A 24 -5.973 1.227 -6.559 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.060 -1.207 -5.162 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.576 -1.656 -7.074 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.323 -2.677 -8.462 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.862 -2.626 -6.772 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.868 -1.102 -9.366 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.131 0.359 -8.385 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.476 -0.205 -8.716 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.864 -4.784 -7.341 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.881 -3.914 -6.168 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.349 -3.966 -7.884 1.00 0.00 H new ATOM 414 N VAL A 25 -2.656 -0.723 -5.540 1.00 0.00 N ATOM 415 CA VAL A 25 -1.241 -0.404 -5.683 1.00 0.00 C ATOM 416 C VAL A 25 -0.380 -1.659 -5.582 1.00 0.00 C ATOM 417 O VAL A 25 -0.763 -2.636 -4.939 1.00 0.00 O ATOM 418 CB VAL A 25 -0.782 0.607 -4.614 1.00 0.00 C ATOM 419 CG1 VAL A 25 -1.517 1.928 -4.779 1.00 0.00 C ATOM 420 CG2 VAL A 25 -0.994 0.043 -3.217 1.00 0.00 C ATOM 0 H VAL A 25 -2.862 -1.413 -4.817 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.116 0.040 -6.671 1.00 0.00 H new ATOM 0 HB VAL A 25 0.284 0.790 -4.749 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -1.180 2.630 -4.016 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.309 2.339 -5.767 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.589 1.764 -4.673 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.664 0.772 -2.477 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.052 -0.172 -3.068 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.418 -0.875 -3.104 1.00 0.00 H new ATOM 430 N TYR A 26 0.785 -1.626 -6.221 1.00 0.00 N ATOM 431 CA TYR A 26 1.700 -2.762 -6.201 1.00 0.00 C ATOM 432 C TYR A 26 2.668 -2.658 -5.027 1.00 0.00 C ATOM 433 O TYR A 26 3.160 -1.576 -4.708 1.00 0.00 O ATOM 434 CB TYR A 26 2.479 -2.843 -7.514 1.00 0.00 C ATOM 435 CG TYR A 26 1.774 -3.639 -8.589 1.00 0.00 C ATOM 436 CD1 TYR A 26 0.735 -3.081 -9.323 1.00 0.00 C ATOM 437 CD2 TYR A 26 2.148 -4.947 -8.868 1.00 0.00 C ATOM 438 CE1 TYR A 26 0.088 -3.806 -10.306 1.00 0.00 C ATOM 439 CE2 TYR A 26 1.506 -5.678 -9.850 1.00 0.00 C ATOM 440 CZ TYR A 26 0.477 -5.103 -10.565 1.00 0.00 C ATOM 441 OH TYR A 26 -0.164 -5.828 -11.543 1.00 0.00 O ATOM 0 H TYR A 26 1.118 -0.826 -6.759 1.00 0.00 H new ATOM 0 HA TYR A 26 1.109 -3.670 -6.083 1.00 0.00 H new ATOM 0 HB2 TYR A 26 2.661 -1.833 -7.882 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.453 -3.292 -7.321 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.428 -2.065 -9.123 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.953 -5.400 -8.309 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.718 -3.359 -10.868 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.809 -6.694 -10.056 1.00 0.00 H new ATOM 0 HH TYR A 26 0.232 -6.723 -11.600 1.00 0.00 H new ATOM 451 N ILE A 27 2.937 -3.791 -4.389 1.00 0.00 N ATOM 452 CA ILE A 27 3.847 -3.832 -3.250 1.00 0.00 C ATOM 453 C ILE A 27 5.300 -3.885 -3.711 1.00 0.00 C ATOM 454 O ILE A 27 5.634 -4.587 -4.666 1.00 0.00 O ATOM 455 CB ILE A 27 3.555 -5.042 -2.339 1.00 0.00 C ATOM 456 CG1 ILE A 27 2.108 -4.999 -1.844 1.00 0.00 C ATOM 457 CG2 ILE A 27 4.517 -5.069 -1.159 1.00 0.00 C ATOM 458 CD1 ILE A 27 1.095 -5.399 -2.895 1.00 0.00 C ATOM 0 H ILE A 27 2.537 -4.695 -4.641 1.00 0.00 H new ATOM 0 HA ILE A 27 3.686 -2.917 -2.680 1.00 0.00 H new ATOM 0 HB ILE A 27 3.698 -5.953 -2.921 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.007 -5.661 -0.984 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.881 -3.991 -1.498 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.295 -5.930 -0.528 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.541 -5.142 -1.526 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.405 -4.154 -0.577 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.092 -5.345 -2.473 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.167 -4.722 -3.746 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.295 -6.419 -3.224 1.00 0.00 H new ATOM 470 N HIS A 28 6.160 -3.140 -3.024 1.00 0.00 N ATOM 471 CA HIS A 28 7.578 -3.104 -3.360 1.00 0.00 C ATOM 472 C HIS A 28 8.405 -3.802 -2.285 1.00 0.00 C ATOM 473 O HIS A 28 9.352 -4.528 -2.590 1.00 0.00 O ATOM 474 CB HIS A 28 8.048 -1.659 -3.528 1.00 0.00 C ATOM 475 CG HIS A 28 9.006 -1.471 -4.663 1.00 0.00 C ATOM 476 ND1 HIS A 28 8.909 -2.163 -5.852 1.00 0.00 N ATOM 477 CD2 HIS A 28 10.086 -0.663 -4.788 1.00 0.00 C ATOM 478 CE1 HIS A 28 9.888 -1.791 -6.657 1.00 0.00 C ATOM 479 NE2 HIS A 28 10.615 -0.881 -6.036 1.00 0.00 N ATOM 0 H HIS A 28 5.899 -2.553 -2.231 1.00 0.00 H new ATOM 0 HA HIS A 28 7.719 -3.633 -4.303 1.00 0.00 H new ATOM 0 HB2 HIS A 28 7.180 -1.019 -3.686 1.00 0.00 H new ATOM 0 HB3 HIS A 28 8.523 -1.330 -2.604 1.00 0.00 H new ATOM 0 HD2 HIS A 28 10.461 0.025 -4.044 1.00 0.00 H new ATOM 0 HE1 HIS A 28 10.064 -2.167 -7.654 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.437 -0.415 -6.421 1.00 0.00 H new ATOM 488 N LYS A 29 8.036 -3.584 -1.027 1.00 0.00 N ATOM 489 CA LYS A 29 8.738 -4.199 0.094 1.00 0.00 C ATOM 490 C LYS A 29 7.761 -4.529 1.215 1.00 0.00 C ATOM 491 O LYS A 29 6.745 -3.854 1.383 1.00 0.00 O ATOM 492 CB LYS A 29 9.841 -3.275 0.612 1.00 0.00 C ATOM 493 CG LYS A 29 9.326 -1.937 1.113 1.00 0.00 C ATOM 494 CD LYS A 29 9.801 -1.645 2.528 1.00 0.00 C ATOM 495 CE LYS A 29 9.089 -0.435 3.113 1.00 0.00 C ATOM 496 NZ LYS A 29 9.887 0.210 4.192 1.00 0.00 N ATOM 0 H LYS A 29 7.255 -2.986 -0.758 1.00 0.00 H new ATOM 0 HA LYS A 29 9.197 -5.124 -0.256 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.374 -3.776 1.420 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.563 -3.102 -0.186 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.663 -1.144 0.445 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.236 -1.934 1.087 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.623 -2.515 3.160 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.877 -1.469 2.523 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.895 0.290 2.322 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.121 -0.740 3.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.293 0.896 4.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.223 -0.516 4.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.703 0.701 3.774 1.00 0.00 H new ATOM 510 N GLU A 30 8.067 -5.573 1.976 1.00 0.00 N ATOM 511 CA GLU A 30 7.203 -5.989 3.072 1.00 0.00 C ATOM 512 C GLU A 30 7.881 -5.827 4.416 1.00 0.00 C ATOM 513 O GLU A 30 8.693 -6.658 4.823 1.00 0.00 O ATOM 514 CB GLU A 30 6.763 -7.440 2.880 1.00 0.00 C ATOM 515 CG GLU A 30 5.351 -7.717 3.372 1.00 0.00 C ATOM 516 CD GLU A 30 5.048 -9.199 3.474 1.00 0.00 C ATOM 517 OE1 GLU A 30 5.717 -9.888 4.273 1.00 0.00 O ATOM 518 OE2 GLU A 30 4.142 -9.671 2.755 1.00 0.00 O ATOM 0 H GLU A 30 8.903 -6.144 1.855 1.00 0.00 H new ATOM 0 HA GLU A 30 6.326 -5.341 3.061 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.827 -7.693 1.822 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.458 -8.094 3.407 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.214 -7.254 4.349 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.636 -7.250 2.695 1.00 0.00 H new ATOM 525 N VAL A 31 7.512 -4.766 5.119 1.00 0.00 N ATOM 526 CA VAL A 31 8.055 -4.517 6.438 1.00 0.00 C ATOM 527 C VAL A 31 7.223 -5.261 7.463 1.00 0.00 C ATOM 528 O VAL A 31 6.139 -4.825 7.848 1.00 0.00 O ATOM 529 CB VAL A 31 8.080 -3.027 6.812 1.00 0.00 C ATOM 530 CG1 VAL A 31 9.210 -2.747 7.791 1.00 0.00 C ATOM 531 CG2 VAL A 31 8.208 -2.145 5.578 1.00 0.00 C ATOM 0 H VAL A 31 6.841 -4.069 4.796 1.00 0.00 H new ATOM 0 HA VAL A 31 9.088 -4.866 6.428 1.00 0.00 H new ATOM 0 HB VAL A 31 7.132 -2.786 7.292 1.00 0.00 H new ATOM 0 HG11 VAL A 31 9.215 -1.687 8.047 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.063 -3.338 8.695 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.162 -3.015 7.333 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.223 -1.098 5.879 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.133 -2.385 5.054 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.360 -2.320 4.916 1.00 0.00 H new ATOM 541 N ASP A 32 7.737 -6.396 7.876 1.00 0.00 N ATOM 542 CA ASP A 32 7.053 -7.246 8.843 1.00 0.00 C ATOM 543 C ASP A 32 6.855 -6.521 10.170 1.00 0.00 C ATOM 544 O ASP A 32 6.024 -6.922 10.984 1.00 0.00 O ATOM 545 CB ASP A 32 7.844 -8.535 9.071 1.00 0.00 C ATOM 546 CG ASP A 32 7.095 -9.528 9.938 1.00 0.00 C ATOM 547 OD1 ASP A 32 7.192 -9.424 11.179 1.00 0.00 O ATOM 548 OD2 ASP A 32 6.410 -10.408 9.377 1.00 0.00 O ATOM 0 H ASP A 32 8.635 -6.761 7.558 1.00 0.00 H new ATOM 0 HA ASP A 32 6.073 -7.493 8.436 1.00 0.00 H new ATOM 0 HB2 ASP A 32 8.069 -8.995 8.109 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.798 -8.294 9.540 1.00 0.00 H new ATOM 553 N LYS A 33 7.602 -5.441 10.379 1.00 0.00 N ATOM 554 CA LYS A 33 7.473 -4.664 11.602 1.00 0.00 C ATOM 555 C LYS A 33 6.065 -4.087 11.701 1.00 0.00 C ATOM 556 O LYS A 33 5.381 -4.266 12.708 1.00 0.00 O ATOM 557 CB LYS A 33 8.509 -3.538 11.634 1.00 0.00 C ATOM 558 CG LYS A 33 9.929 -4.012 11.374 1.00 0.00 C ATOM 559 CD LYS A 33 10.758 -2.938 10.685 1.00 0.00 C ATOM 560 CE LYS A 33 11.795 -2.345 11.625 1.00 0.00 C ATOM 561 NZ LYS A 33 12.393 -1.097 11.076 1.00 0.00 N ATOM 0 H LYS A 33 8.297 -5.088 9.721 1.00 0.00 H new ATOM 0 HA LYS A 33 7.651 -5.319 12.455 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.242 -2.789 10.889 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.471 -3.048 12.607 1.00 0.00 H new ATOM 0 HG2 LYS A 33 10.400 -4.287 12.317 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.907 -4.909 10.755 1.00 0.00 H new ATOM 0 HD2 LYS A 33 11.256 -3.364 9.814 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.101 -2.148 10.321 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.332 -2.132 12.589 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.583 -3.077 11.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.095 -0.724 11.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.857 -1.304 10.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.645 -0.389 10.929 1.00 0.00 H new ATOM 575 N ASN A 34 5.638 -3.408 10.635 1.00 0.00 N ATOM 576 CA ASN A 34 4.304 -2.808 10.574 1.00 0.00 C ATOM 577 C ASN A 34 4.195 -1.817 9.414 1.00 0.00 C ATOM 578 O ASN A 34 3.551 -0.776 9.542 1.00 0.00 O ATOM 579 CB ASN A 34 3.961 -2.094 11.888 1.00 0.00 C ATOM 580 CG ASN A 34 5.062 -1.157 12.347 1.00 0.00 C ATOM 581 OD1 ASN A 34 6.240 -1.374 12.064 1.00 0.00 O ATOM 582 ND2 ASN A 34 4.680 -0.105 13.063 1.00 0.00 N ATOM 0 H ASN A 34 6.201 -3.259 9.797 1.00 0.00 H new ATOM 0 HA ASN A 34 3.594 -3.619 10.413 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.038 -1.529 11.760 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.775 -2.837 12.663 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.374 0.561 13.401 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.692 0.036 13.275 1.00 0.00 H new ATOM 589 N TRP A 35 4.828 -2.135 8.284 1.00 0.00 N ATOM 590 CA TRP A 35 4.787 -1.249 7.126 1.00 0.00 C ATOM 591 C TRP A 35 5.111 -1.990 5.827 1.00 0.00 C ATOM 592 O TRP A 35 5.519 -3.151 5.841 1.00 0.00 O ATOM 593 CB TRP A 35 5.769 -0.094 7.325 1.00 0.00 C ATOM 594 CG TRP A 35 5.109 1.250 7.354 1.00 0.00 C ATOM 595 CD1 TRP A 35 3.993 1.629 6.667 1.00 0.00 C ATOM 596 CD2 TRP A 35 5.524 2.393 8.111 1.00 0.00 C ATOM 597 NE1 TRP A 35 3.686 2.938 6.951 1.00 0.00 N ATOM 598 CE2 TRP A 35 4.612 3.429 7.834 1.00 0.00 C ATOM 599 CE3 TRP A 35 6.577 2.640 8.995 1.00 0.00 C ATOM 600 CZ2 TRP A 35 4.722 4.692 8.412 1.00 0.00 C ATOM 601 CZ3 TRP A 35 6.685 3.894 9.567 1.00 0.00 C ATOM 602 CH2 TRP A 35 5.762 4.906 9.274 1.00 0.00 C ATOM 0 H TRP A 35 5.368 -2.989 8.149 1.00 0.00 H new ATOM 0 HA TRP A 35 3.772 -0.862 7.040 1.00 0.00 H new ATOM 0 HB2 TRP A 35 6.311 -0.245 8.259 1.00 0.00 H new ATOM 0 HB3 TRP A 35 6.506 -0.111 6.522 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.433 0.993 5.998 1.00 0.00 H new ATOM 0 HE1 TRP A 35 2.898 3.459 6.567 1.00 0.00 H new ATOM 0 HE3 TRP A 35 7.293 1.866 9.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 4.012 5.474 8.187 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 7.495 4.097 10.252 1.00 0.00 H new ATOM 0 HH2 TRP A 35 5.874 5.875 9.738 1.00 0.00 H new ATOM 613 N LEU A 36 4.933 -1.291 4.708 1.00 0.00 N ATOM 614 CA LEU A 36 5.207 -1.841 3.384 1.00 0.00 C ATOM 615 C LEU A 36 5.439 -0.699 2.395 1.00 0.00 C ATOM 616 O LEU A 36 5.270 0.468 2.743 1.00 0.00 O ATOM 617 CB LEU A 36 4.041 -2.713 2.916 1.00 0.00 C ATOM 618 CG LEU A 36 2.830 -1.939 2.394 1.00 0.00 C ATOM 619 CD1 LEU A 36 2.835 -1.904 0.876 1.00 0.00 C ATOM 620 CD2 LEU A 36 1.536 -2.548 2.915 1.00 0.00 C ATOM 0 H LEU A 36 4.595 -0.329 4.694 1.00 0.00 H new ATOM 0 HA LEU A 36 6.102 -2.462 3.436 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.396 -3.378 2.129 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.721 -3.343 3.746 1.00 0.00 H new ATOM 0 HG LEU A 36 2.894 -0.914 2.761 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.966 -1.349 0.522 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.745 -1.416 0.526 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.798 -2.922 0.488 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.687 -1.982 2.531 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.462 -3.583 2.583 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.531 -2.515 4.005 1.00 0.00 H new ATOM 632 N GLU A 37 5.821 -1.027 1.166 1.00 0.00 N ATOM 633 CA GLU A 37 6.063 0.001 0.157 1.00 0.00 C ATOM 634 C GLU A 37 5.098 -0.130 -1.017 1.00 0.00 C ATOM 635 O GLU A 37 4.845 -1.229 -1.511 1.00 0.00 O ATOM 636 CB GLU A 37 7.508 -0.062 -0.341 1.00 0.00 C ATOM 637 CG GLU A 37 7.825 0.958 -1.423 1.00 0.00 C ATOM 638 CD GLU A 37 9.250 1.468 -1.344 1.00 0.00 C ATOM 639 OE1 GLU A 37 9.647 1.954 -0.264 1.00 0.00 O ATOM 640 OE2 GLU A 37 9.969 1.381 -2.361 1.00 0.00 O ATOM 0 H GLU A 37 5.969 -1.984 0.845 1.00 0.00 H new ATOM 0 HA GLU A 37 5.893 0.969 0.628 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.181 0.094 0.502 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.707 -1.062 -0.727 1.00 0.00 H new ATOM 0 HG2 GLU A 37 7.658 0.508 -2.402 1.00 0.00 H new ATOM 0 HG3 GLU A 37 7.137 1.799 -1.337 1.00 0.00 H new ATOM 647 N GLY A 38 4.570 1.007 -1.458 1.00 0.00 N ATOM 648 CA GLY A 38 3.642 1.020 -2.573 1.00 0.00 C ATOM 649 C GLY A 38 3.741 2.300 -3.379 1.00 0.00 C ATOM 650 O GLY A 38 3.561 3.393 -2.844 1.00 0.00 O ATOM 0 H GLY A 38 4.770 1.925 -1.060 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.842 0.167 -3.221 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.625 0.905 -2.199 1.00 0.00 H new ATOM 654 N GLU A 39 4.036 2.167 -4.668 1.00 0.00 N ATOM 655 CA GLU A 39 4.168 3.327 -5.543 1.00 0.00 C ATOM 656 C GLU A 39 3.149 3.277 -6.677 1.00 0.00 C ATOM 657 O GLU A 39 2.780 2.201 -7.148 1.00 0.00 O ATOM 658 CB GLU A 39 5.586 3.406 -6.118 1.00 0.00 C ATOM 659 CG GLU A 39 6.237 2.050 -6.333 1.00 0.00 C ATOM 660 CD GLU A 39 7.681 2.161 -6.783 1.00 0.00 C ATOM 661 OE1 GLU A 39 8.523 2.601 -5.972 1.00 0.00 O ATOM 662 OE2 GLU A 39 7.969 1.808 -7.946 1.00 0.00 O ATOM 0 H GLU A 39 4.188 1.270 -5.129 1.00 0.00 H new ATOM 0 HA GLU A 39 3.976 4.219 -4.947 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.553 3.938 -7.069 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.209 3.995 -5.445 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.192 1.479 -5.406 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.670 1.493 -7.079 1.00 0.00 H new ATOM 669 N HIS A 40 2.697 4.451 -7.108 1.00 0.00 N ATOM 670 CA HIS A 40 1.719 4.546 -8.184 1.00 0.00 C ATOM 671 C HIS A 40 2.078 5.671 -9.150 1.00 0.00 C ATOM 672 O HIS A 40 2.306 6.809 -8.739 1.00 0.00 O ATOM 673 CB HIS A 40 0.320 4.780 -7.609 1.00 0.00 C ATOM 674 CG HIS A 40 -0.753 4.861 -8.651 1.00 0.00 C ATOM 675 ND1 HIS A 40 -0.856 3.967 -9.697 1.00 0.00 N ATOM 676 CD2 HIS A 40 -1.774 5.737 -8.806 1.00 0.00 C ATOM 677 CE1 HIS A 40 -1.893 4.291 -10.450 1.00 0.00 C ATOM 678 NE2 HIS A 40 -2.467 5.360 -9.930 1.00 0.00 N ATOM 0 H HIS A 40 2.993 5.350 -6.727 1.00 0.00 H new ATOM 0 HA HIS A 40 1.728 3.604 -8.733 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.082 3.973 -6.917 1.00 0.00 H new ATOM 0 HB3 HIS A 40 0.324 5.704 -7.032 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -2.001 6.576 -8.165 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.216 3.770 -11.339 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.292 5.830 -10.303 1.00 0.00 H new ATOM 687 N HIS A 41 2.121 5.344 -10.438 1.00 0.00 N ATOM 688 CA HIS A 41 2.447 6.323 -11.470 1.00 0.00 C ATOM 689 C HIS A 41 3.794 6.988 -11.198 1.00 0.00 C ATOM 690 O HIS A 41 3.966 8.183 -11.439 1.00 0.00 O ATOM 691 CB HIS A 41 1.349 7.384 -11.554 1.00 0.00 C ATOM 692 CG HIS A 41 1.301 8.092 -12.873 1.00 0.00 C ATOM 693 ND1 HIS A 41 2.383 8.756 -13.411 1.00 0.00 N ATOM 694 CD2 HIS A 41 0.291 8.239 -13.763 1.00 0.00 C ATOM 695 CE1 HIS A 41 2.041 9.280 -14.575 1.00 0.00 C ATOM 696 NE2 HIS A 41 0.777 8.980 -14.811 1.00 0.00 N ATOM 0 H HIS A 41 1.934 4.406 -10.793 1.00 0.00 H new ATOM 0 HA HIS A 41 2.515 5.797 -12.422 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.384 6.912 -11.369 1.00 0.00 H new ATOM 0 HB3 HIS A 41 1.502 8.117 -10.762 1.00 0.00 H new ATOM 0 HD1 HIS A 41 3.304 8.831 -12.978 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -0.710 7.846 -13.666 1.00 0.00 H new ATOM 0 HE1 HIS A 41 2.686 9.856 -15.223 1.00 0.00 H new ATOM 705 N GLY A 42 4.748 6.206 -10.702 1.00 0.00 N ATOM 706 CA GLY A 42 6.068 6.738 -10.414 1.00 0.00 C ATOM 707 C GLY A 42 6.164 7.386 -9.044 1.00 0.00 C ATOM 708 O GLY A 42 7.261 7.691 -8.575 1.00 0.00 O ATOM 0 H GLY A 42 4.631 5.214 -10.494 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.800 5.933 -10.480 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.331 7.472 -11.176 1.00 0.00 H new ATOM 712 N ARG A 43 5.021 7.593 -8.395 1.00 0.00 N ATOM 713 CA ARG A 43 5.000 8.203 -7.071 1.00 0.00 C ATOM 714 C ARG A 43 5.314 7.164 -6.002 1.00 0.00 C ATOM 715 O ARG A 43 4.896 6.012 -6.106 1.00 0.00 O ATOM 716 CB ARG A 43 3.637 8.842 -6.798 1.00 0.00 C ATOM 717 CG ARG A 43 3.682 9.947 -5.756 1.00 0.00 C ATOM 718 CD ARG A 43 3.498 9.397 -4.351 1.00 0.00 C ATOM 719 NE ARG A 43 3.081 10.432 -3.408 1.00 0.00 N ATOM 720 CZ ARG A 43 3.917 11.299 -2.840 1.00 0.00 C ATOM 721 NH1 ARG A 43 5.215 11.259 -3.115 1.00 0.00 N ATOM 722 NH2 ARG A 43 3.453 12.210 -1.995 1.00 0.00 N ATOM 0 H ARG A 43 4.102 7.348 -8.763 1.00 0.00 H new ATOM 0 HA ARG A 43 5.763 8.980 -7.039 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.242 9.248 -7.729 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.943 8.070 -6.467 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.636 10.471 -5.821 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.902 10.679 -5.966 1.00 0.00 H new ATOM 0 HD2 ARG A 43 2.754 8.601 -4.368 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.433 8.952 -4.011 1.00 0.00 H new ATOM 0 HE ARG A 43 2.091 10.494 -3.171 1.00 0.00 H new ATOM 0 HH11 ARG A 43 5.577 10.561 -3.765 1.00 0.00 H new ATOM 0 HH12 ARG A 43 5.850 11.926 -2.677 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.456 12.246 -1.781 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.093 12.874 -1.560 1.00 0.00 H new ATOM 736 N LEU A 44 6.054 7.573 -4.978 1.00 0.00 N ATOM 737 CA LEU A 44 6.422 6.666 -3.898 1.00 0.00 C ATOM 738 C LEU A 44 5.484 6.821 -2.708 1.00 0.00 C ATOM 739 O LEU A 44 5.259 7.928 -2.219 1.00 0.00 O ATOM 740 CB LEU A 44 7.865 6.919 -3.459 1.00 0.00 C ATOM 741 CG LEU A 44 8.457 5.845 -2.544 1.00 0.00 C ATOM 742 CD1 LEU A 44 9.150 4.769 -3.365 1.00 0.00 C ATOM 743 CD2 LEU A 44 9.425 6.466 -1.548 1.00 0.00 C ATOM 0 H LEU A 44 6.410 8.523 -4.873 1.00 0.00 H new ATOM 0 HA LEU A 44 6.336 5.646 -4.273 1.00 0.00 H new ATOM 0 HB2 LEU A 44 8.490 7.004 -4.348 1.00 0.00 H new ATOM 0 HB3 LEU A 44 7.910 7.879 -2.945 1.00 0.00 H new ATOM 0 HG LEU A 44 7.644 5.381 -1.986 1.00 0.00 H new ATOM 0 HD11 LEU A 44 9.565 4.013 -2.698 1.00 0.00 H new ATOM 0 HD12 LEU A 44 8.429 4.303 -4.037 1.00 0.00 H new ATOM 0 HD13 LEU A 44 9.953 5.218 -3.949 1.00 0.00 H new ATOM 0 HD21 LEU A 44 9.836 5.687 -0.906 1.00 0.00 H new ATOM 0 HD22 LEU A 44 10.235 6.957 -2.086 1.00 0.00 H new ATOM 0 HD23 LEU A 44 8.898 7.199 -0.937 1.00 0.00 H new ATOM 755 N GLY A 45 4.939 5.701 -2.248 1.00 0.00 N ATOM 756 CA GLY A 45 4.030 5.727 -1.119 1.00 0.00 C ATOM 757 C GLY A 45 4.192 4.521 -0.216 1.00 0.00 C ATOM 758 O GLY A 45 4.689 3.479 -0.643 1.00 0.00 O ATOM 0 H GLY A 45 5.111 4.774 -2.638 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.200 6.635 -0.541 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.004 5.769 -1.484 1.00 0.00 H new ATOM 762 N ILE A 46 3.774 4.664 1.036 1.00 0.00 N ATOM 763 CA ILE A 46 3.877 3.580 2.004 1.00 0.00 C ATOM 764 C ILE A 46 2.648 3.544 2.909 1.00 0.00 C ATOM 765 O ILE A 46 2.052 4.579 3.208 1.00 0.00 O ATOM 766 CB ILE A 46 5.160 3.727 2.855 1.00 0.00 C ATOM 767 CG1 ILE A 46 6.389 3.396 2.005 1.00 0.00 C ATOM 768 CG2 ILE A 46 5.117 2.843 4.096 1.00 0.00 C ATOM 769 CD1 ILE A 46 7.657 4.057 2.497 1.00 0.00 C ATOM 0 H ILE A 46 3.360 5.521 1.404 1.00 0.00 H new ATOM 0 HA ILE A 46 3.930 2.641 1.453 1.00 0.00 H new ATOM 0 HB ILE A 46 5.224 4.761 3.193 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.533 2.316 1.993 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.203 3.704 0.976 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.036 2.974 4.668 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.263 3.123 4.712 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.022 1.799 3.796 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.488 3.779 1.848 1.00 0.00 H new ATOM 0 HD12 ILE A 46 7.532 5.140 2.483 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.867 3.729 3.515 1.00 0.00 H new ATOM 781 N PHE A 47 2.275 2.343 3.340 1.00 0.00 N ATOM 782 CA PHE A 47 1.116 2.165 4.208 1.00 0.00 C ATOM 783 C PHE A 47 1.205 0.845 4.972 1.00 0.00 C ATOM 784 O PHE A 47 1.923 -0.069 4.565 1.00 0.00 O ATOM 785 CB PHE A 47 -0.174 2.206 3.388 1.00 0.00 C ATOM 786 CG PHE A 47 -0.135 1.336 2.164 1.00 0.00 C ATOM 787 CD1 PHE A 47 0.389 1.815 0.974 1.00 0.00 C ATOM 788 CD2 PHE A 47 -0.623 0.040 2.203 1.00 0.00 C ATOM 789 CE1 PHE A 47 0.426 1.017 -0.154 1.00 0.00 C ATOM 790 CE2 PHE A 47 -0.589 -0.763 1.079 1.00 0.00 C ATOM 791 CZ PHE A 47 -0.064 -0.274 -0.101 1.00 0.00 C ATOM 0 H PHE A 47 2.759 1.477 3.102 1.00 0.00 H new ATOM 0 HA PHE A 47 1.106 2.982 4.929 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -1.006 1.894 4.019 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -0.371 3.235 3.086 1.00 0.00 H new ATOM 0 HD1 PHE A 47 0.773 2.823 0.927 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.035 -0.347 3.123 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.837 1.402 -1.075 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.972 -1.772 1.123 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.036 -0.900 -0.981 1.00 0.00 H new ATOM 801 N PRO A 48 0.477 0.729 6.097 1.00 0.00 N ATOM 802 CA PRO A 48 0.480 -0.486 6.921 1.00 0.00 C ATOM 803 C PRO A 48 -0.079 -1.695 6.177 1.00 0.00 C ATOM 804 O PRO A 48 -1.126 -1.613 5.535 1.00 0.00 O ATOM 805 CB PRO A 48 -0.426 -0.128 8.108 1.00 0.00 C ATOM 806 CG PRO A 48 -0.518 1.361 8.097 1.00 0.00 C ATOM 807 CD PRO A 48 -0.397 1.769 6.658 1.00 0.00 C ATOM 0 HA PRO A 48 1.491 -0.769 7.212 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -1.411 -0.584 8.003 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -0.006 -0.489 9.047 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -1.465 1.697 8.520 1.00 0.00 H new ATOM 0 HG3 PRO A 48 0.275 1.806 8.697 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -1.367 1.793 6.162 1.00 0.00 H new ATOM 0 HD3 PRO A 48 0.039 2.763 6.555 1.00 0.00 H new ATOM 815 N ALA A 49 0.626 -2.818 6.273 1.00 0.00 N ATOM 816 CA ALA A 49 0.201 -4.048 5.614 1.00 0.00 C ATOM 817 C ALA A 49 -1.084 -4.596 6.232 1.00 0.00 C ATOM 818 O ALA A 49 -1.784 -5.401 5.617 1.00 0.00 O ATOM 819 CB ALA A 49 1.308 -5.090 5.685 1.00 0.00 C ATOM 0 H ALA A 49 1.495 -2.902 6.801 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.004 -3.816 4.569 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.980 -6.004 5.190 1.00 0.00 H new ATOM 0 HB2 ALA A 49 2.200 -4.708 5.188 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.539 -5.305 6.728 1.00 0.00 H new ATOM 825 N ASN A 50 -1.385 -4.163 7.454 1.00 0.00 N ATOM 826 CA ASN A 50 -2.581 -4.618 8.154 1.00 0.00 C ATOM 827 C ASN A 50 -3.839 -3.962 7.590 1.00 0.00 C ATOM 828 O ASN A 50 -4.934 -4.516 7.686 1.00 0.00 O ATOM 829 CB ASN A 50 -2.465 -4.317 9.649 1.00 0.00 C ATOM 830 CG ASN A 50 -3.382 -5.185 10.487 1.00 0.00 C ATOM 831 OD1 ASN A 50 -4.415 -4.727 10.976 1.00 0.00 O ATOM 832 ND2 ASN A 50 -3.008 -6.448 10.658 1.00 0.00 N ATOM 0 H ASN A 50 -0.817 -3.498 7.979 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.663 -5.695 8.007 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.434 -4.469 9.968 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -2.702 -3.268 9.825 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -3.585 -7.080 11.213 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.144 -6.786 10.234 1.00 0.00 H new ATOM 839 N TYR A 51 -3.679 -2.778 7.006 1.00 0.00 N ATOM 840 CA TYR A 51 -4.807 -2.051 6.435 1.00 0.00 C ATOM 841 C TYR A 51 -4.912 -2.289 4.930 1.00 0.00 C ATOM 842 O TYR A 51 -5.340 -1.411 4.182 1.00 0.00 O ATOM 843 CB TYR A 51 -4.673 -0.553 6.724 1.00 0.00 C ATOM 844 CG TYR A 51 -5.630 -0.053 7.783 1.00 0.00 C ATOM 845 CD1 TYR A 51 -6.979 -0.383 7.738 1.00 0.00 C ATOM 846 CD2 TYR A 51 -5.184 0.747 8.826 1.00 0.00 C ATOM 847 CE1 TYR A 51 -7.856 0.072 8.704 1.00 0.00 C ATOM 848 CE2 TYR A 51 -6.055 1.206 9.796 1.00 0.00 C ATOM 849 CZ TYR A 51 -7.390 0.866 9.730 1.00 0.00 C ATOM 850 OH TYR A 51 -8.261 1.321 10.694 1.00 0.00 O ATOM 0 H TYR A 51 -2.781 -2.303 6.916 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.719 -2.424 6.901 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -3.651 -0.342 7.041 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -4.842 0.003 5.802 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.348 -1.005 6.936 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.139 1.015 8.880 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.902 -0.193 8.655 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -5.692 1.828 10.601 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.772 1.866 11.345 1.00 0.00 H new ATOM 860 N VAL A 52 -4.523 -3.483 4.495 1.00 0.00 N ATOM 861 CA VAL A 52 -4.578 -3.837 3.082 1.00 0.00 C ATOM 862 C VAL A 52 -4.809 -5.334 2.903 1.00 0.00 C ATOM 863 O VAL A 52 -4.518 -6.128 3.798 1.00 0.00 O ATOM 864 CB VAL A 52 -3.283 -3.432 2.349 1.00 0.00 C ATOM 865 CG1 VAL A 52 -2.078 -4.125 2.965 1.00 0.00 C ATOM 866 CG2 VAL A 52 -3.386 -3.744 0.863 1.00 0.00 C ATOM 0 H VAL A 52 -4.166 -4.222 5.101 1.00 0.00 H new ATOM 0 HA VAL A 52 -5.414 -3.289 2.648 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.149 -2.356 2.461 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.175 -3.826 2.433 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.992 -3.842 4.014 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.202 -5.205 2.890 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.462 -3.451 0.365 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.548 -4.813 0.726 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.222 -3.192 0.432 1.00 0.00 H new ATOM 876 N GLU A 53 -5.334 -5.714 1.742 1.00 0.00 N ATOM 877 CA GLU A 53 -5.605 -7.117 1.448 1.00 0.00 C ATOM 878 C GLU A 53 -4.644 -7.647 0.389 1.00 0.00 C ATOM 879 O GLU A 53 -4.541 -7.090 -0.704 1.00 0.00 O ATOM 880 CB GLU A 53 -7.050 -7.290 0.977 1.00 0.00 C ATOM 881 CG GLU A 53 -8.007 -7.694 2.087 1.00 0.00 C ATOM 882 CD GLU A 53 -7.805 -9.128 2.538 1.00 0.00 C ATOM 883 OE1 GLU A 53 -7.970 -10.042 1.703 1.00 0.00 O ATOM 884 OE2 GLU A 53 -7.482 -9.336 3.726 1.00 0.00 O ATOM 0 H GLU A 53 -5.580 -5.070 0.990 1.00 0.00 H new ATOM 0 HA GLU A 53 -5.458 -7.690 2.364 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.394 -6.355 0.535 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -7.079 -8.044 0.191 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.872 -7.027 2.938 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.033 -7.567 1.741 1.00 0.00 H new ATOM 891 N VAL A 54 -3.943 -8.726 0.720 1.00 0.00 N ATOM 892 CA VAL A 54 -2.991 -9.332 -0.203 1.00 0.00 C ATOM 893 C VAL A 54 -3.697 -10.256 -1.192 1.00 0.00 C ATOM 894 O VAL A 54 -4.259 -11.281 -0.806 1.00 0.00 O ATOM 895 CB VAL A 54 -1.906 -10.127 0.550 1.00 0.00 C ATOM 896 CG1 VAL A 54 -2.527 -11.266 1.344 1.00 0.00 C ATOM 897 CG2 VAL A 54 -0.856 -10.652 -0.417 1.00 0.00 C ATOM 0 H VAL A 54 -4.016 -9.199 1.621 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.516 -8.518 -0.750 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.415 -9.453 1.252 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.744 -11.814 1.868 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.233 -10.861 2.069 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.050 -11.940 0.665 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.100 -11.210 0.135 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.330 -11.308 -1.148 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.385 -9.815 -0.932 1.00 0.00 H new ATOM 907 N LEU A 55 -3.662 -9.886 -2.468 1.00 0.00 N ATOM 908 CA LEU A 55 -4.297 -10.682 -3.513 1.00 0.00 C ATOM 909 C LEU A 55 -3.995 -10.107 -4.895 1.00 0.00 C ATOM 910 O LEU A 55 -4.772 -9.317 -5.431 1.00 0.00 O ATOM 911 CB LEU A 55 -5.810 -10.742 -3.290 1.00 0.00 C ATOM 912 CG LEU A 55 -6.504 -9.382 -3.175 1.00 0.00 C ATOM 913 CD1 LEU A 55 -7.315 -9.085 -4.428 1.00 0.00 C ATOM 914 CD2 LEU A 55 -7.394 -9.338 -1.941 1.00 0.00 C ATOM 0 H LEU A 55 -3.201 -9.040 -2.804 1.00 0.00 H new ATOM 0 HA LEU A 55 -3.890 -11.692 -3.464 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.261 -11.294 -4.114 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.005 -11.310 -2.381 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.736 -8.615 -3.074 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.800 -8.114 -4.326 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.654 -9.071 -5.294 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -8.073 -9.857 -4.562 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.879 -8.364 -1.876 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -8.153 -10.117 -2.012 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.788 -9.502 -1.050 1.00 0.00 H new ATOM 926 N PRO A 56 -2.855 -10.498 -5.492 1.00 0.00 N ATOM 927 CA PRO A 56 -2.453 -10.016 -6.818 1.00 0.00 C ATOM 928 C PRO A 56 -3.535 -10.243 -7.868 1.00 0.00 C ATOM 929 O PRO A 56 -4.239 -11.252 -7.840 1.00 0.00 O ATOM 930 CB PRO A 56 -1.211 -10.851 -7.143 1.00 0.00 C ATOM 931 CG PRO A 56 -0.675 -11.270 -5.819 1.00 0.00 C ATOM 932 CD PRO A 56 -1.871 -11.437 -4.923 1.00 0.00 C ATOM 0 HA PRO A 56 -2.272 -8.941 -6.821 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -1.465 -11.714 -7.758 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -0.477 -10.268 -7.700 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.116 -12.202 -5.901 1.00 0.00 H new ATOM 0 HG3 PRO A 56 0.010 -10.522 -5.420 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.241 -12.462 -4.933 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -1.635 -11.193 -3.887 1.00 0.00 H new ATOM 940 N LEU A 57 -3.662 -9.297 -8.792 1.00 0.00 N ATOM 941 CA LEU A 57 -4.659 -9.393 -9.852 1.00 0.00 C ATOM 942 C LEU A 57 -3.992 -9.495 -11.219 1.00 0.00 C ATOM 943 O LEU A 57 -4.539 -9.038 -12.223 1.00 0.00 O ATOM 944 CB LEU A 57 -5.589 -8.179 -9.815 1.00 0.00 C ATOM 945 CG LEU A 57 -6.743 -8.280 -8.817 1.00 0.00 C ATOM 946 CD1 LEU A 57 -6.326 -7.727 -7.463 1.00 0.00 C ATOM 947 CD2 LEU A 57 -7.967 -7.545 -9.342 1.00 0.00 C ATOM 0 H LEU A 57 -3.087 -8.455 -8.828 1.00 0.00 H new ATOM 0 HA LEU A 57 -5.245 -10.297 -9.686 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.998 -7.295 -9.576 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.003 -8.026 -10.812 1.00 0.00 H new ATOM 0 HG LEU A 57 -7.001 -9.332 -8.693 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -7.159 -7.807 -6.765 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -5.478 -8.297 -7.083 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -6.041 -6.680 -7.570 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -8.779 -7.627 -8.619 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.722 -6.494 -9.495 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -8.278 -7.987 -10.289 1.00 0.00 H new ATOM 959 N GLU A 58 -2.807 -10.096 -11.252 1.00 0.00 N ATOM 960 CA GLU A 58 -2.067 -10.257 -12.497 1.00 0.00 C ATOM 961 C GLU A 58 -0.778 -11.039 -12.267 1.00 0.00 C ATOM 962 O GLU A 58 -0.416 -11.336 -11.128 1.00 0.00 O ATOM 963 CB GLU A 58 -1.748 -8.890 -13.106 1.00 0.00 C ATOM 964 CG GLU A 58 -1.668 -8.905 -14.624 1.00 0.00 C ATOM 965 CD GLU A 58 -2.616 -7.913 -15.269 1.00 0.00 C ATOM 966 OE1 GLU A 58 -3.792 -8.273 -15.488 1.00 0.00 O ATOM 967 OE2 GLU A 58 -2.183 -6.777 -15.555 1.00 0.00 O ATOM 0 H GLU A 58 -2.339 -10.479 -10.431 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.691 -10.819 -13.192 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -2.512 -8.177 -12.798 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -0.799 -8.535 -12.704 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -0.647 -8.679 -14.932 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -1.896 -9.908 -14.986 1.00 0.00 H new TER 974 GLU A 58