USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 472 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -144:sc= -0.581 (180deg=-3.13!) USER MOD Single : A 10 GLN : amide:sc=-0.00456 X(o=-0.0046,f=0) USER MOD Single : A 12 GLN :FLIP amide:sc= -0.0316 F(o=-0.91,f=-0.032) USER MOD Single : A 13 SER OG : rot 180:sc= -0.635 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.906 USER MOD Single : A 20 GLN : amide:sc= -0.577 K(o=-0.58,f=-1.7!) 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= -0.23 K(o=-0.23,f=-1.1) USER MOD Single : A 29 LYS NZ :NH3+ -156:sc= -1.73 (180deg=-2.8!) USER MOD Single : A 33 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0149) USER MOD Single : A 34 ASN : amide:sc= -1.68 X(o=-1.7,f=-2!) USER MOD Single : A 40 HIS : no HD1:sc= -2.17 X(o=-2.2,f=-1.8) USER MOD Single : A 41 HIS : no HD1:sc= -0.955 X(o=-0.95,f=-0.51) 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 20 N LYS A 1 3.254 -8.690 -7.718 1.00 0.00 N ATOM 21 CA LYS A 1 2.562 -8.608 -6.437 1.00 0.00 C ATOM 22 C LYS A 1 1.725 -7.335 -6.353 1.00 0.00 C ATOM 23 O LYS A 1 2.227 -6.234 -6.579 1.00 0.00 O ATOM 24 CB LYS A 1 3.570 -8.651 -5.286 1.00 0.00 C ATOM 25 CG LYS A 1 3.262 -9.720 -4.249 1.00 0.00 C ATOM 26 CD LYS A 1 3.519 -9.219 -2.837 1.00 0.00 C ATOM 27 CE LYS A 1 3.310 -10.319 -1.808 1.00 0.00 C ATOM 28 NZ LYS A 1 2.604 -9.819 -0.596 1.00 0.00 N ATOM 0 H1 LYS A 1 3.817 -9.564 -7.753 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.557 -8.696 -8.490 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.882 -7.868 -7.826 1.00 0.00 H new ATOM 0 HA LYS A 1 1.894 -9.465 -6.355 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.566 -8.827 -5.692 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.592 -7.677 -4.797 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.221 -10.029 -4.342 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.875 -10.601 -4.440 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.539 -8.840 -2.764 1.00 0.00 H new ATOM 0 HD3 LYS A 1 2.853 -8.384 -2.619 1.00 0.00 H new ATOM 0 HE2 LYS A 1 2.734 -11.130 -2.255 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.276 -10.735 -1.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.481 -10.599 0.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.165 -9.063 -0.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.672 -9.445 -0.867 1.00 0.00 H new ATOM 42 N ALA A 2 0.447 -7.495 -6.027 1.00 0.00 N ATOM 43 CA ALA A 2 -0.461 -6.361 -5.912 1.00 0.00 C ATOM 44 C ALA A 2 -1.453 -6.567 -4.773 1.00 0.00 C ATOM 45 O ALA A 2 -1.782 -7.700 -4.421 1.00 0.00 O ATOM 46 CB ALA A 2 -1.199 -6.143 -7.224 1.00 0.00 C ATOM 0 H ALA A 2 0.017 -8.400 -5.838 1.00 0.00 H new ATOM 0 HA ALA A 2 0.130 -5.473 -5.688 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.874 -5.293 -7.125 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.479 -5.944 -8.018 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.774 -7.036 -7.471 1.00 0.00 H new ATOM 52 N ALA A 3 -1.926 -5.466 -4.199 1.00 0.00 N ATOM 53 CA ALA A 3 -2.880 -5.530 -3.098 1.00 0.00 C ATOM 54 C ALA A 3 -4.069 -4.608 -3.345 1.00 0.00 C ATOM 55 O ALA A 3 -3.963 -3.622 -4.074 1.00 0.00 O ATOM 56 CB ALA A 3 -2.195 -5.173 -1.788 1.00 0.00 C ATOM 0 H ALA A 3 -1.665 -4.520 -4.477 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.256 -6.551 -3.034 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.918 -5.224 -0.974 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.384 -5.876 -1.598 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.792 -4.162 -1.852 1.00 0.00 H new ATOM 62 N ARG A 4 -5.201 -4.937 -2.729 1.00 0.00 N ATOM 63 CA ARG A 4 -6.412 -4.140 -2.879 1.00 0.00 C ATOM 64 C ARG A 4 -6.625 -3.242 -1.665 1.00 0.00 C ATOM 65 O ARG A 4 -6.742 -3.722 -0.537 1.00 0.00 O ATOM 66 CB ARG A 4 -7.626 -5.050 -3.074 1.00 0.00 C ATOM 67 CG ARG A 4 -8.807 -4.356 -3.735 1.00 0.00 C ATOM 68 CD ARG A 4 -9.488 -5.257 -4.754 1.00 0.00 C ATOM 69 NE ARG A 4 -10.939 -5.270 -4.589 1.00 0.00 N ATOM 70 CZ ARG A 4 -11.744 -4.303 -5.026 1.00 0.00 C ATOM 71 NH1 ARG A 4 -11.242 -3.247 -5.654 1.00 0.00 N ATOM 72 NH2 ARG A 4 -13.053 -4.394 -4.835 1.00 0.00 N ATOM 0 H ARG A 4 -5.304 -5.750 -2.122 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.295 -3.509 -3.760 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.333 -5.907 -3.680 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.939 -5.437 -2.104 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.527 -4.058 -2.973 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.466 -3.444 -4.225 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.240 -4.918 -5.760 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.103 -6.272 -4.655 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.361 -6.066 -4.111 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.236 -3.173 -5.804 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.862 -2.509 -5.987 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.443 -5.204 -4.354 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.670 -3.654 -5.169 1.00 0.00 H new ATOM 86 N LEU A 5 -6.670 -1.936 -1.904 1.00 0.00 N ATOM 87 CA LEU A 5 -6.865 -0.968 -0.832 1.00 0.00 C ATOM 88 C LEU A 5 -8.340 -0.852 -0.463 1.00 0.00 C ATOM 89 O LEU A 5 -9.209 -0.836 -1.335 1.00 0.00 O ATOM 90 CB LEU A 5 -6.321 0.399 -1.252 1.00 0.00 C ATOM 91 CG LEU A 5 -4.810 0.588 -1.072 1.00 0.00 C ATOM 92 CD1 LEU A 5 -4.056 -0.687 -1.423 1.00 0.00 C ATOM 93 CD2 LEU A 5 -4.317 1.747 -1.924 1.00 0.00 C ATOM 0 H LEU A 5 -6.574 -1.523 -2.832 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.319 -1.317 0.045 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.568 0.563 -2.301 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.837 1.169 -0.678 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.619 0.817 -0.024 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.987 -0.526 -1.287 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.387 -1.496 -0.772 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.254 -0.952 -2.462 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.243 1.869 -1.786 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.527 1.542 -2.974 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.828 2.662 -1.624 1.00 0.00 H new ATOM 105 N LYS A 6 -8.616 -0.773 0.835 1.00 0.00 N ATOM 106 CA LYS A 6 -9.987 -0.660 1.318 1.00 0.00 C ATOM 107 C LYS A 6 -10.036 0.072 2.655 1.00 0.00 C ATOM 108 O LYS A 6 -10.805 -0.291 3.545 1.00 0.00 O ATOM 109 CB LYS A 6 -10.616 -2.047 1.458 1.00 0.00 C ATOM 110 CG LYS A 6 -10.678 -2.820 0.151 1.00 0.00 C ATOM 111 CD LYS A 6 -11.431 -4.130 0.314 1.00 0.00 C ATOM 112 CE LYS A 6 -11.880 -4.685 -1.028 1.00 0.00 C ATOM 113 NZ LYS A 6 -12.530 -3.644 -1.870 1.00 0.00 N ATOM 0 H LYS A 6 -7.909 -0.785 1.570 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.556 -0.083 0.589 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.045 -2.624 2.185 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.625 -1.941 1.856 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.166 -2.211 -0.610 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.667 -3.022 -0.202 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.793 -4.858 0.815 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -12.300 -3.974 0.954 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.020 -5.095 -1.557 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.576 -5.508 -0.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.307 -4.072 -2.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.908 -2.891 -1.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.830 -3.241 -2.525 1.00 0.00 H new ATOM 127 N PHE A 7 -9.209 1.104 2.791 1.00 0.00 N ATOM 128 CA PHE A 7 -9.160 1.885 4.022 1.00 0.00 C ATOM 129 C PHE A 7 -8.799 3.339 3.732 1.00 0.00 C ATOM 130 O PHE A 7 -7.631 3.671 3.530 1.00 0.00 O ATOM 131 CB PHE A 7 -8.144 1.282 4.993 1.00 0.00 C ATOM 132 CG PHE A 7 -8.357 -0.183 5.252 1.00 0.00 C ATOM 133 CD1 PHE A 7 -7.885 -1.133 4.361 1.00 0.00 C ATOM 134 CD2 PHE A 7 -9.028 -0.608 6.387 1.00 0.00 C ATOM 135 CE1 PHE A 7 -8.078 -2.481 4.597 1.00 0.00 C ATOM 136 CE2 PHE A 7 -9.224 -1.954 6.629 1.00 0.00 C ATOM 137 CZ PHE A 7 -8.749 -2.892 5.733 1.00 0.00 C ATOM 0 H PHE A 7 -8.565 1.418 2.065 1.00 0.00 H new ATOM 0 HA PHE A 7 -10.150 1.859 4.477 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.140 1.430 4.594 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -8.194 1.821 5.939 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.360 -0.817 3.472 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -9.402 0.121 7.091 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.705 -3.212 3.895 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.748 -2.273 7.518 1.00 0.00 H new ATOM 0 HZ PHE A 7 -8.902 -3.945 5.920 1.00 0.00 H new ATOM 147 N ASP A 8 -9.809 4.203 3.717 1.00 0.00 N ATOM 148 CA ASP A 8 -9.598 5.623 3.455 1.00 0.00 C ATOM 149 C ASP A 8 -8.755 6.257 4.557 1.00 0.00 C ATOM 150 O ASP A 8 -9.285 6.894 5.468 1.00 0.00 O ATOM 151 CB ASP A 8 -10.941 6.350 3.344 1.00 0.00 C ATOM 152 CG ASP A 8 -11.960 5.571 2.534 1.00 0.00 C ATOM 153 OD1 ASP A 8 -11.546 4.710 1.729 1.00 0.00 O ATOM 154 OD2 ASP A 8 -13.171 5.822 2.705 1.00 0.00 O ATOM 0 H ASP A 8 -10.782 3.945 3.883 1.00 0.00 H new ATOM 0 HA ASP A 8 -9.063 5.717 2.510 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -11.337 6.529 4.344 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.785 7.326 2.883 1.00 0.00 H new ATOM 159 N PHE A 9 -7.441 6.077 4.470 1.00 0.00 N ATOM 160 CA PHE A 9 -6.526 6.630 5.462 1.00 0.00 C ATOM 161 C PHE A 9 -5.809 7.862 4.916 1.00 0.00 C ATOM 162 O PHE A 9 -5.487 7.930 3.730 1.00 0.00 O ATOM 163 CB PHE A 9 -5.504 5.573 5.887 1.00 0.00 C ATOM 164 CG PHE A 9 -5.328 5.473 7.376 1.00 0.00 C ATOM 165 CD1 PHE A 9 -4.729 6.500 8.087 1.00 0.00 C ATOM 166 CD2 PHE A 9 -5.762 4.350 8.063 1.00 0.00 C ATOM 167 CE1 PHE A 9 -4.566 6.410 9.456 1.00 0.00 C ATOM 168 CE2 PHE A 9 -5.602 4.254 9.432 1.00 0.00 C ATOM 169 CZ PHE A 9 -5.003 5.285 10.130 1.00 0.00 C ATOM 0 H PHE A 9 -6.986 5.553 3.723 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.110 6.931 6.332 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.815 4.603 5.500 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.542 5.805 5.430 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.386 7.381 7.565 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.230 3.541 7.522 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.098 7.218 9.999 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.945 3.374 9.956 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.876 5.212 11.200 1.00 0.00 H new ATOM 179 N GLN A 10 -5.560 8.831 5.791 1.00 0.00 N ATOM 180 CA GLN A 10 -4.880 10.060 5.397 1.00 0.00 C ATOM 181 C GLN A 10 -3.416 10.033 5.826 1.00 0.00 C ATOM 182 O GLN A 10 -3.101 9.723 6.975 1.00 0.00 O ATOM 183 CB GLN A 10 -5.581 11.275 6.009 1.00 0.00 C ATOM 184 CG GLN A 10 -5.548 11.296 7.528 1.00 0.00 C ATOM 185 CD GLN A 10 -6.444 12.369 8.116 1.00 0.00 C ATOM 186 OE1 GLN A 10 -5.968 13.320 8.735 1.00 0.00 O ATOM 187 NE2 GLN A 10 -7.749 12.221 7.924 1.00 0.00 N ATOM 0 H GLN A 10 -5.819 8.789 6.777 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.920 10.136 4.310 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.111 12.183 5.631 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.619 11.291 5.676 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.856 10.322 7.908 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.524 11.459 7.863 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.100 11.417 7.404 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.401 12.912 8.296 1.00 0.00 H new ATOM 196 N ALA A 11 -2.526 10.358 4.894 1.00 0.00 N ATOM 197 CA ALA A 11 -1.095 10.370 5.174 1.00 0.00 C ATOM 198 C ALA A 11 -0.653 11.723 5.720 1.00 0.00 C ATOM 199 O ALA A 11 -1.022 12.770 5.188 1.00 0.00 O ATOM 200 CB ALA A 11 -0.310 10.026 3.918 1.00 0.00 C ATOM 0 H ALA A 11 -2.771 10.617 3.938 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.893 9.617 5.935 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.757 10.038 4.141 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.596 9.033 3.570 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.527 10.759 3.141 1.00 0.00 H new ATOM 206 N GLN A 12 0.140 11.693 6.786 1.00 0.00 N ATOM 207 CA GLN A 12 0.633 12.912 7.408 1.00 0.00 C ATOM 208 C GLN A 12 2.106 13.135 7.078 1.00 0.00 C ATOM 209 O GLN A 12 2.546 14.270 6.893 1.00 0.00 O ATOM 210 CB GLN A 12 0.446 12.851 8.925 1.00 0.00 C ATOM 211 CG GLN A 12 0.701 11.478 9.532 1.00 0.00 C ATOM 212 CD GLN A 12 -0.576 10.768 9.942 1.00 0.00 C ATOM 213 OE1 GLN A 12 -1.637 10.947 9.162 1.00 0.00 O flip ATOM 214 NE2 GLN A 12 -0.609 10.062 10.950 1.00 0.00 N flip ATOM 0 H GLN A 12 0.455 10.834 7.237 1.00 0.00 H new ATOM 0 HA GLN A 12 0.057 13.748 7.011 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.117 13.572 9.392 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.571 13.159 9.167 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.238 10.862 8.811 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.347 11.586 10.403 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.228 9.951 11.522 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.473 9.589 11.213 1.00 0.00 H new ATOM 223 N SER A 13 2.863 12.045 7.009 1.00 0.00 N ATOM 224 CA SER A 13 4.288 12.123 6.705 1.00 0.00 C ATOM 225 C SER A 13 4.526 12.158 5.196 1.00 0.00 C ATOM 226 O SER A 13 3.777 11.554 4.428 1.00 0.00 O ATOM 227 CB SER A 13 5.026 10.933 7.320 1.00 0.00 C ATOM 228 OG SER A 13 6.406 10.966 6.998 1.00 0.00 O ATOM 0 H SER A 13 2.515 11.098 7.159 1.00 0.00 H new ATOM 0 HA SER A 13 4.674 13.047 7.136 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.902 10.944 8.403 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.587 10.003 6.959 1.00 0.00 H new ATOM 0 HG SER A 13 6.855 10.196 7.404 1.00 0.00 H new ATOM 234 N PRO A 14 5.578 12.868 4.751 1.00 0.00 N ATOM 235 CA PRO A 14 5.911 12.977 3.326 1.00 0.00 C ATOM 236 C PRO A 14 6.090 11.613 2.668 1.00 0.00 C ATOM 237 O PRO A 14 5.861 11.456 1.469 1.00 0.00 O ATOM 238 CB PRO A 14 7.235 13.747 3.322 1.00 0.00 C ATOM 239 CG PRO A 14 7.252 14.488 4.613 1.00 0.00 C ATOM 240 CD PRO A 14 6.523 13.619 5.598 1.00 0.00 C ATOM 0 HA PRO A 14 5.118 13.467 2.762 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.085 13.070 3.244 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.292 14.430 2.474 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.274 14.677 4.941 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.765 15.458 4.513 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.204 12.954 6.129 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.005 14.212 6.351 1.00 0.00 H new ATOM 248 N LYS A 15 6.500 10.628 3.461 1.00 0.00 N ATOM 249 CA LYS A 15 6.709 9.277 2.955 1.00 0.00 C ATOM 250 C LYS A 15 5.385 8.531 2.831 1.00 0.00 C ATOM 251 O LYS A 15 5.235 7.648 1.986 1.00 0.00 O ATOM 252 CB LYS A 15 7.657 8.506 3.876 1.00 0.00 C ATOM 253 CG LYS A 15 9.121 8.632 3.485 1.00 0.00 C ATOM 254 CD LYS A 15 10.011 7.780 4.376 1.00 0.00 C ATOM 255 CE LYS A 15 10.387 6.471 3.701 1.00 0.00 C ATOM 256 NZ LYS A 15 11.440 5.739 4.456 1.00 0.00 N ATOM 0 H LYS A 15 6.694 10.741 4.456 1.00 0.00 H new ATOM 0 HA LYS A 15 7.157 9.353 1.964 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.530 8.865 4.897 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.378 7.452 3.872 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.248 8.329 2.446 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.428 9.676 3.553 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.916 8.335 4.625 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.496 7.572 5.314 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.502 5.842 3.611 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.739 6.672 2.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.668 4.852 3.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.294 6.329 4.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.095 5.524 5.413 1.00 0.00 H new ATOM 270 N GLU A 16 4.426 8.892 3.677 1.00 0.00 N ATOM 271 CA GLU A 16 3.114 8.258 3.661 1.00 0.00 C ATOM 272 C GLU A 16 2.256 8.813 2.529 1.00 0.00 C ATOM 273 O GLU A 16 2.354 9.990 2.181 1.00 0.00 O ATOM 274 CB GLU A 16 2.410 8.466 5.003 1.00 0.00 C ATOM 275 CG GLU A 16 2.784 7.432 6.052 1.00 0.00 C ATOM 276 CD GLU A 16 1.848 7.447 7.245 1.00 0.00 C ATOM 277 OE1 GLU A 16 2.058 8.278 8.154 1.00 0.00 O ATOM 278 OE2 GLU A 16 0.906 6.628 7.270 1.00 0.00 O ATOM 0 H GLU A 16 4.533 9.621 4.383 1.00 0.00 H new ATOM 0 HA GLU A 16 3.254 7.190 3.494 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.652 9.459 5.381 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.332 8.439 4.846 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.774 6.440 5.599 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.803 7.617 6.392 1.00 0.00 H new ATOM 285 N LEU A 17 1.416 7.957 1.957 1.00 0.00 N ATOM 286 CA LEU A 17 0.541 8.359 0.861 1.00 0.00 C ATOM 287 C LEU A 17 -0.920 8.078 1.199 1.00 0.00 C ATOM 288 O LEU A 17 -1.250 7.019 1.729 1.00 0.00 O ATOM 289 CB LEU A 17 0.929 7.629 -0.427 1.00 0.00 C ATOM 290 CG LEU A 17 0.025 7.908 -1.629 1.00 0.00 C ATOM 291 CD1 LEU A 17 0.373 9.248 -2.259 1.00 0.00 C ATOM 292 CD2 LEU A 17 0.141 6.789 -2.653 1.00 0.00 C ATOM 0 H LEU A 17 1.322 6.980 2.234 1.00 0.00 H new ATOM 0 HA LEU A 17 0.661 9.432 0.711 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.951 7.905 -0.689 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.928 6.556 -0.233 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.007 7.951 -1.282 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.280 9.429 -3.112 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.239 10.042 -1.524 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.411 9.235 -2.593 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.509 7.004 -3.502 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.173 6.715 -2.996 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.158 5.846 -2.196 1.00 0.00 H new ATOM 304 N THR A 18 -1.789 9.035 0.890 1.00 0.00 N ATOM 305 CA THR A 18 -3.215 8.891 1.161 1.00 0.00 C ATOM 306 C THR A 18 -3.916 8.161 0.019 1.00 0.00 C ATOM 307 O THR A 18 -3.693 8.463 -1.154 1.00 0.00 O ATOM 308 CB THR A 18 -3.855 10.265 1.371 1.00 0.00 C ATOM 309 OG1 THR A 18 -3.225 10.954 2.435 1.00 0.00 O ATOM 310 CG2 THR A 18 -5.335 10.197 1.679 1.00 0.00 C ATOM 0 H THR A 18 -1.531 9.919 0.452 1.00 0.00 H new ATOM 0 HA THR A 18 -3.329 8.300 2.070 1.00 0.00 H new ATOM 0 HB THR A 18 -3.722 10.792 0.426 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.647 11.831 2.552 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.725 11.206 1.816 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.857 9.716 0.852 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.491 9.621 2.591 1.00 0.00 H new ATOM 318 N LEU A 19 -4.768 7.202 0.369 1.00 0.00 N ATOM 319 CA LEU A 19 -5.506 6.433 -0.629 1.00 0.00 C ATOM 320 C LEU A 19 -6.889 6.053 -0.110 1.00 0.00 C ATOM 321 O LEU A 19 -7.132 6.051 1.096 1.00 0.00 O ATOM 322 CB LEU A 19 -4.731 5.169 -1.020 1.00 0.00 C ATOM 323 CG LEU A 19 -4.070 4.412 0.136 1.00 0.00 C ATOM 324 CD1 LEU A 19 -2.835 5.151 0.622 1.00 0.00 C ATOM 325 CD2 LEU A 19 -5.053 4.201 1.278 1.00 0.00 C ATOM 0 H LEU A 19 -4.965 6.939 1.335 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.626 7.061 -1.512 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.413 4.490 -1.532 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.959 5.446 -1.738 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.762 3.433 -0.231 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.380 4.598 1.443 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.120 5.241 -0.196 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.118 6.145 0.968 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.561 3.661 2.087 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.398 5.168 1.644 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.905 3.622 0.922 1.00 0.00 H new ATOM 337 N GLN A 20 -7.792 5.731 -1.031 1.00 0.00 N ATOM 338 CA GLN A 20 -9.151 5.347 -0.667 1.00 0.00 C ATOM 339 C GLN A 20 -9.481 3.954 -1.194 1.00 0.00 C ATOM 340 O GLN A 20 -8.775 3.419 -2.048 1.00 0.00 O ATOM 341 CB GLN A 20 -10.156 6.368 -1.207 1.00 0.00 C ATOM 342 CG GLN A 20 -10.974 7.046 -0.120 1.00 0.00 C ATOM 343 CD GLN A 20 -10.938 8.558 -0.218 1.00 0.00 C ATOM 344 OE1 GLN A 20 -10.600 9.116 -1.262 1.00 0.00 O ATOM 345 NE2 GLN A 20 -11.288 9.231 0.873 1.00 0.00 N ATOM 0 H GLN A 20 -7.607 5.728 -2.034 1.00 0.00 H new ATOM 0 HA GLN A 20 -9.219 5.327 0.421 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.620 7.128 -1.775 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.832 5.869 -1.901 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -12.008 6.706 -0.184 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.598 6.740 0.856 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -11.561 8.728 1.717 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -11.283 10.251 0.866 1.00 0.00 H new ATOM 354 N LYS A 21 -10.558 3.371 -0.675 1.00 0.00 N ATOM 355 CA LYS A 21 -10.984 2.037 -1.087 1.00 0.00 C ATOM 356 C LYS A 21 -11.112 1.942 -2.605 1.00 0.00 C ATOM 357 O LYS A 21 -11.558 2.883 -3.262 1.00 0.00 O ATOM 358 CB LYS A 21 -12.319 1.683 -0.431 1.00 0.00 C ATOM 359 CG LYS A 21 -12.255 1.634 1.087 1.00 0.00 C ATOM 360 CD LYS A 21 -13.468 2.297 1.720 1.00 0.00 C ATOM 361 CE LYS A 21 -13.445 2.169 3.235 1.00 0.00 C ATOM 362 NZ LYS A 21 -14.663 2.754 3.860 1.00 0.00 N ATOM 0 H LYS A 21 -11.152 3.802 0.033 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.223 1.327 -0.763 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.068 2.416 -0.732 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.653 0.715 -0.804 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.194 0.597 1.416 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.348 2.131 1.430 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.494 3.351 1.443 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.378 1.842 1.329 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.366 1.117 3.509 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.560 2.669 3.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.609 2.647 4.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.726 3.764 3.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.507 2.261 3.505 1.00 0.00 H new ATOM 376 N GLY A 22 -10.720 0.797 -3.154 1.00 0.00 N ATOM 377 CA GLY A 22 -10.802 0.596 -4.590 1.00 0.00 C ATOM 378 C GLY A 22 -9.508 0.932 -5.311 1.00 0.00 C ATOM 379 O GLY A 22 -9.394 0.718 -6.517 1.00 0.00 O ATOM 0 H GLY A 22 -10.347 0.005 -2.631 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.065 -0.442 -4.792 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.606 1.212 -4.992 1.00 0.00 H new ATOM 383 N ASP A 23 -8.532 1.461 -4.578 1.00 0.00 N ATOM 384 CA ASP A 23 -7.249 1.826 -5.168 1.00 0.00 C ATOM 385 C ASP A 23 -6.299 0.632 -5.203 1.00 0.00 C ATOM 386 O ASP A 23 -6.358 -0.248 -4.344 1.00 0.00 O ATOM 387 CB ASP A 23 -6.614 2.976 -4.384 1.00 0.00 C ATOM 388 CG ASP A 23 -6.871 4.325 -5.027 1.00 0.00 C ATOM 389 OD1 ASP A 23 -7.870 4.449 -5.766 1.00 0.00 O ATOM 390 OD2 ASP A 23 -6.073 5.257 -4.792 1.00 0.00 O ATOM 0 H ASP A 23 -8.605 1.646 -3.578 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.430 2.148 -6.193 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.008 2.980 -3.368 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.539 2.811 -4.309 1.00 0.00 H new ATOM 395 N ILE A 24 -5.422 0.611 -6.201 1.00 0.00 N ATOM 396 CA ILE A 24 -4.453 -0.469 -6.350 1.00 0.00 C ATOM 397 C ILE A 24 -3.031 0.049 -6.169 1.00 0.00 C ATOM 398 O ILE A 24 -2.695 1.139 -6.633 1.00 0.00 O ATOM 399 CB ILE A 24 -4.571 -1.146 -7.729 1.00 0.00 C ATOM 400 CG1 ILE A 24 -6.033 -1.474 -8.039 1.00 0.00 C ATOM 401 CG2 ILE A 24 -3.719 -2.406 -7.775 1.00 0.00 C ATOM 402 CD1 ILE A 24 -6.675 -2.390 -7.020 1.00 0.00 C ATOM 0 H ILE A 24 -5.362 1.332 -6.920 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.673 -1.205 -5.576 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.205 -0.455 -8.488 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.602 -0.546 -8.091 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.092 -1.940 -9.023 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.813 -2.873 -8.755 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.676 -2.147 -7.595 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.057 -3.102 -7.008 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -7.710 -2.580 -7.303 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -6.130 -3.333 -6.984 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.648 -1.918 -6.038 1.00 0.00 H new ATOM 414 N VAL A 25 -2.197 -0.734 -5.491 1.00 0.00 N ATOM 415 CA VAL A 25 -0.813 -0.341 -5.251 1.00 0.00 C ATOM 416 C VAL A 25 0.153 -1.481 -5.555 1.00 0.00 C ATOM 417 O VAL A 25 -0.228 -2.652 -5.549 1.00 0.00 O ATOM 418 CB VAL A 25 -0.605 0.116 -3.794 1.00 0.00 C ATOM 419 CG1 VAL A 25 -1.421 1.366 -3.504 1.00 0.00 C ATOM 420 CG2 VAL A 25 -0.965 -1.000 -2.827 1.00 0.00 C ATOM 0 H VAL A 25 -2.454 -1.640 -5.100 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.605 0.492 -5.923 1.00 0.00 H new ATOM 0 HB VAL A 25 0.449 0.358 -3.657 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -1.261 1.673 -2.471 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.109 2.168 -4.173 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.479 1.154 -3.660 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.812 -0.658 -1.803 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.010 -1.277 -2.964 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.332 -1.866 -3.019 1.00 0.00 H new ATOM 430 N TYR A 26 1.408 -1.128 -5.817 1.00 0.00 N ATOM 431 CA TYR A 26 2.438 -2.116 -6.120 1.00 0.00 C ATOM 432 C TYR A 26 3.466 -2.180 -4.996 1.00 0.00 C ATOM 433 O TYR A 26 4.206 -1.224 -4.761 1.00 0.00 O ATOM 434 CB TYR A 26 3.126 -1.776 -7.443 1.00 0.00 C ATOM 435 CG TYR A 26 3.275 -2.960 -8.372 1.00 0.00 C ATOM 436 CD1 TYR A 26 4.213 -3.953 -8.119 1.00 0.00 C ATOM 437 CD2 TYR A 26 2.478 -3.084 -9.503 1.00 0.00 C ATOM 438 CE1 TYR A 26 4.352 -5.036 -8.966 1.00 0.00 C ATOM 439 CE2 TYR A 26 2.611 -4.164 -10.355 1.00 0.00 C ATOM 440 CZ TYR A 26 3.549 -5.136 -10.082 1.00 0.00 C ATOM 441 OH TYR A 26 3.684 -6.213 -10.928 1.00 0.00 O ATOM 0 H TYR A 26 1.737 -0.162 -5.825 1.00 0.00 H new ATOM 0 HA TYR A 26 1.962 -3.092 -6.211 1.00 0.00 H new ATOM 0 HB2 TYR A 26 2.556 -0.997 -7.950 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.113 -1.363 -7.234 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.844 -3.877 -7.246 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.742 -2.324 -9.720 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.086 -5.800 -8.755 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.983 -4.246 -11.230 1.00 0.00 H new ATOM 0 HH TYR A 26 3.043 -6.132 -11.665 1.00 0.00 H new ATOM 451 N ILE A 27 3.504 -3.310 -4.301 1.00 0.00 N ATOM 452 CA ILE A 27 4.437 -3.499 -3.197 1.00 0.00 C ATOM 453 C ILE A 27 5.819 -3.905 -3.701 1.00 0.00 C ATOM 454 O ILE A 27 5.944 -4.711 -4.623 1.00 0.00 O ATOM 455 CB ILE A 27 3.926 -4.564 -2.203 1.00 0.00 C ATOM 456 CG1 ILE A 27 2.539 -4.183 -1.679 1.00 0.00 C ATOM 457 CG2 ILE A 27 4.904 -4.730 -1.047 1.00 0.00 C ATOM 458 CD1 ILE A 27 1.425 -4.411 -2.678 1.00 0.00 C ATOM 0 H ILE A 27 2.899 -4.111 -4.483 1.00 0.00 H new ATOM 0 HA ILE A 27 4.513 -2.541 -2.683 1.00 0.00 H new ATOM 0 HB ILE A 27 3.849 -5.516 -2.728 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.330 -4.760 -0.778 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.546 -3.132 -1.390 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.527 -5.485 -0.357 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.874 -5.044 -1.433 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.012 -3.781 -0.523 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.473 -4.118 -2.235 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.609 -3.813 -3.571 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.390 -5.466 -2.949 1.00 0.00 H new ATOM 470 N HIS A 28 6.854 -3.345 -3.083 1.00 0.00 N ATOM 471 CA HIS A 28 8.229 -3.651 -3.458 1.00 0.00 C ATOM 472 C HIS A 28 8.899 -4.497 -2.381 1.00 0.00 C ATOM 473 O HIS A 28 9.248 -5.655 -2.612 1.00 0.00 O ATOM 474 CB HIS A 28 9.021 -2.361 -3.678 1.00 0.00 C ATOM 475 CG HIS A 28 10.294 -2.564 -4.439 1.00 0.00 C ATOM 476 ND1 HIS A 28 10.877 -3.801 -4.616 1.00 0.00 N ATOM 477 CD2 HIS A 28 11.100 -1.677 -5.071 1.00 0.00 C ATOM 478 CE1 HIS A 28 11.985 -3.667 -5.323 1.00 0.00 C ATOM 479 NE2 HIS A 28 12.142 -2.389 -5.612 1.00 0.00 N ATOM 0 H HIS A 28 6.766 -2.675 -2.319 1.00 0.00 H new ATOM 0 HA HIS A 28 8.213 -4.217 -4.389 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.396 -1.647 -4.215 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.253 -1.917 -2.710 1.00 0.00 H new ATOM 0 HD2 HIS A 28 10.951 -0.609 -5.137 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.649 -4.467 -5.615 1.00 0.00 H new ATOM 0 HE2 HIS A 28 12.913 -1.994 -6.150 1.00 0.00 H new ATOM 488 N LYS A 29 9.063 -3.913 -1.199 1.00 0.00 N ATOM 489 CA LYS A 29 9.678 -4.611 -0.076 1.00 0.00 C ATOM 490 C LYS A 29 8.638 -4.896 1.003 1.00 0.00 C ATOM 491 O LYS A 29 7.737 -4.091 1.234 1.00 0.00 O ATOM 492 CB LYS A 29 10.826 -3.784 0.504 1.00 0.00 C ATOM 493 CG LYS A 29 10.429 -2.361 0.865 1.00 0.00 C ATOM 494 CD LYS A 29 10.691 -2.063 2.333 1.00 0.00 C ATOM 495 CE LYS A 29 9.738 -1.005 2.864 1.00 0.00 C ATOM 496 NZ LYS A 29 10.237 -0.390 4.125 1.00 0.00 N ATOM 0 H LYS A 29 8.778 -2.955 -0.994 1.00 0.00 H new ATOM 0 HA LYS A 29 10.079 -5.558 -0.436 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.208 -4.283 1.395 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.641 -3.753 -0.219 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.986 -1.659 0.245 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.372 -2.211 0.645 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.583 -2.978 2.916 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.719 -1.724 2.459 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.601 -0.229 2.111 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.760 -1.453 3.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.436 -0.002 4.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.720 -1.113 4.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.904 0.375 3.898 1.00 0.00 H new ATOM 510 N GLU A 30 8.759 -6.048 1.652 1.00 0.00 N ATOM 511 CA GLU A 30 7.815 -6.433 2.696 1.00 0.00 C ATOM 512 C GLU A 30 8.427 -6.310 4.081 1.00 0.00 C ATOM 513 O GLU A 30 9.218 -7.155 4.503 1.00 0.00 O ATOM 514 CB GLU A 30 7.323 -7.863 2.470 1.00 0.00 C ATOM 515 CG GLU A 30 6.968 -8.164 1.022 1.00 0.00 C ATOM 516 CD GLU A 30 7.711 -9.369 0.477 1.00 0.00 C ATOM 517 OE1 GLU A 30 7.251 -10.506 0.710 1.00 0.00 O ATOM 518 OE2 GLU A 30 8.754 -9.174 -0.183 1.00 0.00 O ATOM 0 H GLU A 30 9.497 -6.729 1.476 1.00 0.00 H new ATOM 0 HA GLU A 30 6.970 -5.747 2.640 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.094 -8.560 2.798 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.447 -8.040 3.094 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.895 -8.338 0.944 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.196 -7.293 0.407 1.00 0.00 H new ATOM 525 N VAL A 31 8.034 -5.262 4.794 1.00 0.00 N ATOM 526 CA VAL A 31 8.520 -5.040 6.145 1.00 0.00 C ATOM 527 C VAL A 31 7.563 -5.669 7.144 1.00 0.00 C ATOM 528 O VAL A 31 6.555 -5.075 7.527 1.00 0.00 O ATOM 529 CB VAL A 31 8.681 -3.547 6.487 1.00 0.00 C ATOM 530 CG1 VAL A 31 9.944 -3.324 7.304 1.00 0.00 C ATOM 531 CG2 VAL A 31 8.695 -2.685 5.231 1.00 0.00 C ATOM 0 H VAL A 31 7.381 -4.555 4.458 1.00 0.00 H new ATOM 0 HA VAL A 31 9.506 -5.502 6.203 1.00 0.00 H new ATOM 0 HB VAL A 31 7.820 -3.246 7.084 1.00 0.00 H new ATOM 0 HG11 VAL A 31 10.044 -2.264 7.538 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.884 -3.896 8.230 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.811 -3.652 6.731 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.810 -1.638 5.510 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.527 -2.984 4.594 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.758 -2.816 4.690 1.00 0.00 H new ATOM 541 N ASP A 32 7.885 -6.883 7.541 1.00 0.00 N ATOM 542 CA ASP A 32 7.063 -7.638 8.482 1.00 0.00 C ATOM 543 C ASP A 32 6.973 -6.947 9.842 1.00 0.00 C ATOM 544 O ASP A 32 6.117 -7.290 10.658 1.00 0.00 O ATOM 545 CB ASP A 32 7.625 -9.050 8.656 1.00 0.00 C ATOM 546 CG ASP A 32 9.112 -9.047 8.952 1.00 0.00 C ATOM 547 OD1 ASP A 32 9.534 -8.311 9.868 1.00 0.00 O ATOM 548 OD2 ASP A 32 9.855 -9.781 8.266 1.00 0.00 O ATOM 0 H ASP A 32 8.719 -7.378 7.226 1.00 0.00 H new ATOM 0 HA ASP A 32 6.056 -7.691 8.067 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.097 -9.551 9.467 1.00 0.00 H new ATOM 0 HB3 ASP A 32 7.439 -9.627 7.750 1.00 0.00 H new ATOM 553 N LYS A 33 7.848 -5.974 10.088 1.00 0.00 N ATOM 554 CA LYS A 33 7.838 -5.251 11.357 1.00 0.00 C ATOM 555 C LYS A 33 6.428 -4.766 11.691 1.00 0.00 C ATOM 556 O LYS A 33 5.910 -5.038 12.774 1.00 0.00 O ATOM 557 CB LYS A 33 8.800 -4.063 11.300 1.00 0.00 C ATOM 558 CG LYS A 33 10.207 -4.396 11.769 1.00 0.00 C ATOM 559 CD LYS A 33 10.283 -4.480 13.285 1.00 0.00 C ATOM 560 CE LYS A 33 11.679 -4.155 13.791 1.00 0.00 C ATOM 561 NZ LYS A 33 12.690 -5.131 13.298 1.00 0.00 N ATOM 0 H LYS A 33 8.567 -5.670 9.431 1.00 0.00 H new ATOM 0 HA LYS A 33 8.165 -5.934 12.141 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.846 -3.692 10.276 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.403 -3.255 11.914 1.00 0.00 H new ATOM 0 HG2 LYS A 33 10.522 -5.345 11.335 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.901 -3.636 11.410 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.565 -3.788 13.725 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.001 -5.482 13.610 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.957 -3.151 13.470 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.678 -4.152 14.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.608 -4.935 13.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 12.387 -6.096 13.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 12.782 -5.044 12.266 1.00 0.00 H new ATOM 575 N ASN A 34 5.812 -4.062 10.739 1.00 0.00 N ATOM 576 CA ASN A 34 4.448 -3.542 10.903 1.00 0.00 C ATOM 577 C ASN A 34 4.151 -2.405 9.920 1.00 0.00 C ATOM 578 O ASN A 34 3.339 -1.527 10.211 1.00 0.00 O ATOM 579 CB ASN A 34 4.218 -3.044 12.336 1.00 0.00 C ATOM 580 CG ASN A 34 3.418 -4.028 13.168 1.00 0.00 C ATOM 581 OD1 ASN A 34 3.907 -4.554 14.168 1.00 0.00 O ATOM 582 ND2 ASN A 34 2.181 -4.281 12.758 1.00 0.00 N ATOM 0 H ASN A 34 6.238 -3.837 9.840 1.00 0.00 H new ATOM 0 HA ASN A 34 3.769 -4.369 10.693 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.181 -2.866 12.815 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.695 -2.088 12.306 1.00 0.00 H new ATOM 0 HD21 ASN A 34 1.595 -4.934 13.278 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.817 -3.822 11.923 1.00 0.00 H new ATOM 589 N TRP A 35 4.802 -2.417 8.759 1.00 0.00 N ATOM 590 CA TRP A 35 4.582 -1.377 7.761 1.00 0.00 C ATOM 591 C TRP A 35 5.015 -1.842 6.373 1.00 0.00 C ATOM 592 O TRP A 35 6.195 -2.093 6.136 1.00 0.00 O ATOM 593 CB TRP A 35 5.345 -0.109 8.149 1.00 0.00 C ATOM 594 CG TRP A 35 4.536 1.142 7.998 1.00 0.00 C ATOM 595 CD1 TRP A 35 4.096 1.695 6.832 1.00 0.00 C ATOM 596 CD2 TRP A 35 4.073 1.997 9.049 1.00 0.00 C ATOM 597 NE1 TRP A 35 3.387 2.842 7.091 1.00 0.00 N ATOM 598 CE2 TRP A 35 3.358 3.049 8.446 1.00 0.00 C ATOM 599 CE3 TRP A 35 4.191 1.976 10.442 1.00 0.00 C ATOM 600 CZ2 TRP A 35 2.765 4.069 9.187 1.00 0.00 C ATOM 601 CZ3 TRP A 35 3.603 2.989 11.176 1.00 0.00 C ATOM 602 CH2 TRP A 35 2.897 4.022 10.548 1.00 0.00 C ATOM 0 H TRP A 35 5.480 -3.129 8.489 1.00 0.00 H new ATOM 0 HA TRP A 35 3.514 -1.161 7.728 1.00 0.00 H new ATOM 0 HB2 TRP A 35 5.676 -0.196 9.184 1.00 0.00 H new ATOM 0 HB3 TRP A 35 6.241 -0.030 7.533 1.00 0.00 H new ATOM 0 HD1 TRP A 35 4.279 1.290 5.848 1.00 0.00 H new ATOM 0 HE1 TRP A 35 2.953 3.442 6.390 1.00 0.00 H new ATOM 0 HE3 TRP A 35 4.732 1.182 10.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 2.221 4.868 8.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 3.690 2.983 12.252 1.00 0.00 H new ATOM 0 HH2 TRP A 35 2.447 4.798 11.150 1.00 0.00 H new ATOM 613 N LEU A 36 4.056 -1.952 5.461 1.00 0.00 N ATOM 614 CA LEU A 36 4.332 -2.381 4.104 1.00 0.00 C ATOM 615 C LEU A 36 4.619 -1.185 3.201 1.00 0.00 C ATOM 616 O LEU A 36 4.134 -0.083 3.449 1.00 0.00 O ATOM 617 CB LEU A 36 3.132 -3.147 3.577 1.00 0.00 C ATOM 618 CG LEU A 36 3.331 -3.797 2.219 1.00 0.00 C ATOM 619 CD1 LEU A 36 3.918 -5.187 2.392 1.00 0.00 C ATOM 620 CD2 LEU A 36 2.007 -3.845 1.476 1.00 0.00 C ATOM 0 H LEU A 36 3.074 -1.747 5.644 1.00 0.00 H new ATOM 0 HA LEU A 36 5.214 -3.021 4.107 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.869 -3.921 4.298 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.283 -2.466 3.516 1.00 0.00 H new ATOM 0 HG LEU A 36 4.032 -3.207 1.629 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.058 -5.647 1.414 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.880 -5.115 2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.238 -5.798 2.986 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.153 -4.312 0.502 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.287 -4.426 2.053 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.629 -2.832 1.340 1.00 0.00 H new ATOM 632 N GLU A 37 5.402 -1.409 2.150 1.00 0.00 N ATOM 633 CA GLU A 37 5.745 -0.345 1.211 1.00 0.00 C ATOM 634 C GLU A 37 5.098 -0.590 -0.150 1.00 0.00 C ATOM 635 O GLU A 37 4.912 -1.734 -0.564 1.00 0.00 O ATOM 636 CB GLU A 37 7.265 -0.242 1.061 1.00 0.00 C ATOM 637 CG GLU A 37 7.712 0.740 -0.012 1.00 0.00 C ATOM 638 CD GLU A 37 9.220 0.876 -0.084 1.00 0.00 C ATOM 639 OE1 GLU A 37 9.796 1.567 0.782 1.00 0.00 O ATOM 640 OE2 GLU A 37 9.826 0.292 -1.008 1.00 0.00 O ATOM 0 H GLU A 37 5.811 -2.316 1.927 1.00 0.00 H new ATOM 0 HA GLU A 37 5.363 0.596 1.607 1.00 0.00 H new ATOM 0 HB2 GLU A 37 7.695 0.058 2.017 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.665 -1.228 0.827 1.00 0.00 H new ATOM 0 HG2 GLU A 37 7.334 0.412 -0.980 1.00 0.00 H new ATOM 0 HG3 GLU A 37 7.272 1.717 0.188 1.00 0.00 H new ATOM 647 N GLY A 38 4.757 0.494 -0.842 1.00 0.00 N ATOM 648 CA GLY A 38 4.135 0.377 -2.148 1.00 0.00 C ATOM 649 C GLY A 38 4.193 1.670 -2.939 1.00 0.00 C ATOM 650 O GLY A 38 4.682 2.687 -2.446 1.00 0.00 O ATOM 0 H GLY A 38 4.901 1.451 -0.521 1.00 0.00 H new ATOM 0 HA2 GLY A 38 4.630 -0.413 -2.713 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.094 0.077 -2.025 1.00 0.00 H new ATOM 654 N GLU A 39 3.691 1.631 -4.170 1.00 0.00 N ATOM 655 CA GLU A 39 3.685 2.807 -5.035 1.00 0.00 C ATOM 656 C GLU A 39 2.441 2.825 -5.918 1.00 0.00 C ATOM 657 O GLU A 39 1.751 1.814 -6.053 1.00 0.00 O ATOM 658 CB GLU A 39 4.945 2.838 -5.905 1.00 0.00 C ATOM 659 CG GLU A 39 5.389 1.466 -6.389 1.00 0.00 C ATOM 660 CD GLU A 39 6.737 1.501 -7.082 1.00 0.00 C ATOM 661 OE1 GLU A 39 7.038 2.515 -7.746 1.00 0.00 O ATOM 662 OE2 GLU A 39 7.492 0.514 -6.959 1.00 0.00 O ATOM 0 H GLU A 39 3.283 0.797 -4.591 1.00 0.00 H new ATOM 0 HA GLU A 39 3.672 3.693 -4.400 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.763 3.477 -6.769 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.757 3.293 -5.337 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.438 0.784 -5.540 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.642 1.067 -7.075 1.00 0.00 H new ATOM 669 N HIS A 40 2.158 3.978 -6.518 1.00 0.00 N ATOM 670 CA HIS A 40 0.994 4.120 -7.386 1.00 0.00 C ATOM 671 C HIS A 40 1.236 5.167 -8.470 1.00 0.00 C ATOM 672 O HIS A 40 1.566 6.316 -8.177 1.00 0.00 O ATOM 673 CB HIS A 40 -0.238 4.501 -6.561 1.00 0.00 C ATOM 674 CG HIS A 40 -1.534 4.158 -7.228 1.00 0.00 C ATOM 675 ND1 HIS A 40 -2.684 3.855 -6.529 1.00 0.00 N ATOM 676 CD2 HIS A 40 -1.860 4.071 -8.540 1.00 0.00 C ATOM 677 CE1 HIS A 40 -3.660 3.596 -7.381 1.00 0.00 C ATOM 678 NE2 HIS A 40 -3.186 3.721 -8.607 1.00 0.00 N ATOM 0 H HIS A 40 2.717 4.825 -6.419 1.00 0.00 H new ATOM 0 HA HIS A 40 0.820 3.160 -7.872 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -0.190 3.995 -5.597 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.214 5.572 -6.361 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.200 4.245 -9.377 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.673 3.328 -7.119 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.719 3.580 -9.465 1.00 0.00 H new ATOM 687 N HIS A 41 1.063 4.760 -9.725 1.00 0.00 N ATOM 688 CA HIS A 41 1.255 5.658 -10.860 1.00 0.00 C ATOM 689 C HIS A 41 2.646 6.286 -10.842 1.00 0.00 C ATOM 690 O HIS A 41 2.812 7.458 -11.183 1.00 0.00 O ATOM 691 CB HIS A 41 0.188 6.754 -10.853 1.00 0.00 C ATOM 692 CG HIS A 41 0.153 7.564 -12.111 1.00 0.00 C ATOM 693 ND1 HIS A 41 -0.428 7.117 -13.280 1.00 0.00 N ATOM 694 CD2 HIS A 41 0.630 8.803 -12.381 1.00 0.00 C ATOM 695 CE1 HIS A 41 -0.305 8.044 -14.213 1.00 0.00 C ATOM 696 NE2 HIS A 41 0.332 9.076 -13.693 1.00 0.00 N ATOM 0 H HIS A 41 0.789 3.812 -9.982 1.00 0.00 H new ATOM 0 HA HIS A 41 1.160 5.069 -11.772 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -0.789 6.297 -10.698 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.367 7.418 -10.008 1.00 0.00 H new ATOM 0 HD2 HIS A 41 1.148 9.454 -11.693 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -0.665 7.970 -15.229 1.00 0.00 H new ATOM 0 HE2 HIS A 41 0.565 9.938 -14.186 1.00 0.00 H new ATOM 705 N GLY A 42 3.642 5.501 -10.445 1.00 0.00 N ATOM 706 CA GLY A 42 5.004 6.001 -10.393 1.00 0.00 C ATOM 707 C GLY A 42 5.325 6.709 -9.089 1.00 0.00 C ATOM 708 O GLY A 42 6.487 7.008 -8.811 1.00 0.00 O ATOM 0 H GLY A 42 3.531 4.528 -10.159 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.696 5.170 -10.529 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.165 6.689 -11.223 1.00 0.00 H new ATOM 712 N ARG A 43 4.299 6.979 -8.287 1.00 0.00 N ATOM 713 CA ARG A 43 4.486 7.655 -7.009 1.00 0.00 C ATOM 714 C ARG A 43 4.674 6.642 -5.885 1.00 0.00 C ATOM 715 O ARG A 43 4.245 5.494 -5.994 1.00 0.00 O ATOM 716 CB ARG A 43 3.293 8.566 -6.705 1.00 0.00 C ATOM 717 CG ARG A 43 3.663 10.037 -6.610 1.00 0.00 C ATOM 718 CD ARG A 43 4.709 10.281 -5.533 1.00 0.00 C ATOM 719 NE ARG A 43 5.100 11.687 -5.458 1.00 0.00 N ATOM 720 CZ ARG A 43 4.331 12.644 -4.944 1.00 0.00 C ATOM 721 NH1 ARG A 43 3.130 12.353 -4.460 1.00 0.00 N ATOM 722 NH2 ARG A 43 4.765 13.897 -4.914 1.00 0.00 N ATOM 0 H ARG A 43 3.331 6.740 -8.500 1.00 0.00 H new ATOM 0 HA ARG A 43 5.386 8.267 -7.077 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.541 8.438 -7.483 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.837 8.253 -5.766 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.043 10.380 -7.572 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.771 10.624 -6.392 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.316 9.962 -4.568 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.589 9.670 -5.737 1.00 0.00 H new ATOM 0 HE ARG A 43 6.016 11.950 -5.821 1.00 0.00 H new ATOM 0 HH11 ARG A 43 2.791 11.391 -4.481 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.546 13.091 -4.067 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.687 14.126 -5.285 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.177 14.631 -4.520 1.00 0.00 H new ATOM 736 N LEU A 44 5.324 7.071 -4.809 1.00 0.00 N ATOM 737 CA LEU A 44 5.572 6.195 -3.672 1.00 0.00 C ATOM 738 C LEU A 44 4.529 6.402 -2.581 1.00 0.00 C ATOM 739 O LEU A 44 4.280 7.527 -2.148 1.00 0.00 O ATOM 740 CB LEU A 44 6.972 6.442 -3.108 1.00 0.00 C ATOM 741 CG LEU A 44 8.095 5.696 -3.828 1.00 0.00 C ATOM 742 CD1 LEU A 44 8.881 6.643 -4.722 1.00 0.00 C ATOM 743 CD2 LEU A 44 9.018 5.018 -2.826 1.00 0.00 C ATOM 0 H LEU A 44 5.688 8.018 -4.701 1.00 0.00 H new ATOM 0 HA LEU A 44 5.503 5.165 -4.021 1.00 0.00 H new ATOM 0 HB2 LEU A 44 7.181 7.511 -3.148 1.00 0.00 H new ATOM 0 HB3 LEU A 44 6.980 6.155 -2.056 1.00 0.00 H new ATOM 0 HG LEU A 44 7.645 4.926 -4.455 1.00 0.00 H new ATOM 0 HD11 LEU A 44 9.676 6.093 -5.225 1.00 0.00 H new ATOM 0 HD12 LEU A 44 8.214 7.079 -5.466 1.00 0.00 H new ATOM 0 HD13 LEU A 44 9.317 7.437 -4.116 1.00 0.00 H new ATOM 0 HD21 LEU A 44 9.810 4.493 -3.359 1.00 0.00 H new ATOM 0 HD22 LEU A 44 9.458 5.769 -2.170 1.00 0.00 H new ATOM 0 HD23 LEU A 44 8.448 4.306 -2.230 1.00 0.00 H new ATOM 755 N GLY A 45 3.925 5.304 -2.143 1.00 0.00 N ATOM 756 CA GLY A 45 2.915 5.371 -1.105 1.00 0.00 C ATOM 757 C GLY A 45 3.007 4.206 -0.143 1.00 0.00 C ATOM 758 O GLY A 45 2.812 3.055 -0.532 1.00 0.00 O ATOM 0 H GLY A 45 4.118 4.365 -2.490 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.024 6.305 -0.554 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.926 5.385 -1.563 1.00 0.00 H new ATOM 762 N ILE A 46 3.320 4.502 1.112 1.00 0.00 N ATOM 763 CA ILE A 46 3.456 3.467 2.126 1.00 0.00 C ATOM 764 C ILE A 46 2.406 3.614 3.225 1.00 0.00 C ATOM 765 O ILE A 46 1.990 4.722 3.563 1.00 0.00 O ATOM 766 CB ILE A 46 4.868 3.513 2.741 1.00 0.00 C ATOM 767 CG1 ILE A 46 5.910 3.408 1.628 1.00 0.00 C ATOM 768 CG2 ILE A 46 5.065 2.405 3.767 1.00 0.00 C ATOM 769 CD1 ILE A 46 7.329 3.292 2.131 1.00 0.00 C ATOM 0 H ILE A 46 3.484 5.450 1.451 1.00 0.00 H new ATOM 0 HA ILE A 46 3.300 2.504 1.640 1.00 0.00 H new ATOM 0 HB ILE A 46 4.989 4.463 3.262 1.00 0.00 H new ATOM 0 HG12 ILE A 46 5.681 2.540 1.010 1.00 0.00 H new ATOM 0 HG13 ILE A 46 5.832 4.286 0.986 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.072 2.467 4.181 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.335 2.518 4.569 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.929 1.436 3.287 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.011 3.222 1.284 1.00 0.00 H new ATOM 0 HD12 ILE A 46 7.578 4.172 2.725 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.424 2.399 2.748 1.00 0.00 H new ATOM 781 N PHE A 47 1.989 2.478 3.776 1.00 0.00 N ATOM 782 CA PHE A 47 0.994 2.449 4.841 1.00 0.00 C ATOM 783 C PHE A 47 1.080 1.130 5.608 1.00 0.00 C ATOM 784 O PHE A 47 1.530 0.120 5.067 1.00 0.00 O ATOM 785 CB PHE A 47 -0.412 2.632 4.266 1.00 0.00 C ATOM 786 CG PHE A 47 -0.742 1.670 3.159 1.00 0.00 C ATOM 787 CD1 PHE A 47 -0.063 1.720 1.953 1.00 0.00 C ATOM 788 CD2 PHE A 47 -1.733 0.716 3.327 1.00 0.00 C ATOM 789 CE1 PHE A 47 -0.365 0.836 0.934 1.00 0.00 C ATOM 790 CE2 PHE A 47 -2.040 -0.170 2.312 1.00 0.00 C ATOM 791 CZ PHE A 47 -1.355 -0.110 1.114 1.00 0.00 C ATOM 0 H PHE A 47 2.329 1.557 3.498 1.00 0.00 H new ATOM 0 HA PHE A 47 1.199 3.271 5.527 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -1.141 2.514 5.068 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -0.512 3.651 3.892 1.00 0.00 H new ATOM 0 HD1 PHE A 47 0.712 2.458 1.807 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.271 0.664 4.262 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.172 0.885 -0.001 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -2.815 -0.909 2.455 1.00 0.00 H new ATOM 0 HZ PHE A 47 -1.593 -0.802 0.319 1.00 0.00 H new ATOM 801 N PRO A 48 0.654 1.118 6.883 1.00 0.00 N ATOM 802 CA PRO A 48 0.697 -0.090 7.713 1.00 0.00 C ATOM 803 C PRO A 48 0.004 -1.274 7.046 1.00 0.00 C ATOM 804 O PRO A 48 -1.089 -1.138 6.496 1.00 0.00 O ATOM 805 CB PRO A 48 -0.046 0.320 8.987 1.00 0.00 C ATOM 806 CG PRO A 48 0.082 1.804 9.043 1.00 0.00 C ATOM 807 CD PRO A 48 0.106 2.275 7.614 1.00 0.00 C ATOM 0 HA PRO A 48 1.719 -0.423 7.893 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -1.092 0.014 8.951 1.00 0.00 H new ATOM 0 HB3 PRO A 48 0.392 -0.148 9.868 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -0.753 2.247 9.585 1.00 0.00 H new ATOM 0 HG3 PRO A 48 0.993 2.097 9.565 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.891 2.538 7.261 1.00 0.00 H new ATOM 0 HD3 PRO A 48 0.731 3.160 7.493 1.00 0.00 H new ATOM 815 N ALA A 49 0.651 -2.434 7.095 1.00 0.00 N ATOM 816 CA ALA A 49 0.103 -3.645 6.493 1.00 0.00 C ATOM 817 C ALA A 49 -1.182 -4.088 7.190 1.00 0.00 C ATOM 818 O ALA A 49 -1.928 -4.914 6.663 1.00 0.00 O ATOM 819 CB ALA A 49 1.135 -4.763 6.530 1.00 0.00 C ATOM 0 H ALA A 49 1.557 -2.561 7.546 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.144 -3.419 5.456 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.715 -5.661 6.078 1.00 0.00 H new ATOM 0 HB2 ALA A 49 2.022 -4.458 5.974 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.409 -4.971 7.564 1.00 0.00 H new ATOM 825 N ASN A 50 -1.438 -3.541 8.375 1.00 0.00 N ATOM 826 CA ASN A 50 -2.634 -3.890 9.133 1.00 0.00 C ATOM 827 C ASN A 50 -3.903 -3.408 8.429 1.00 0.00 C ATOM 828 O ASN A 50 -5.009 -3.808 8.792 1.00 0.00 O ATOM 829 CB ASN A 50 -2.559 -3.294 10.541 1.00 0.00 C ATOM 830 CG ASN A 50 -2.192 -4.327 11.587 1.00 0.00 C ATOM 831 OD1 ASN A 50 -1.174 -5.010 11.471 1.00 0.00 O ATOM 832 ND2 ASN A 50 -3.021 -4.448 12.618 1.00 0.00 N ATOM 0 H ASN A 50 -0.834 -2.856 8.830 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.679 -4.977 9.203 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.822 -2.491 10.554 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.521 -2.849 10.796 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -2.825 -5.127 13.353 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -3.854 -3.862 12.674 1.00 0.00 H new ATOM 839 N TYR A 51 -3.743 -2.547 7.427 1.00 0.00 N ATOM 840 CA TYR A 51 -4.885 -2.018 6.688 1.00 0.00 C ATOM 841 C TYR A 51 -4.719 -2.235 5.186 1.00 0.00 C ATOM 842 O TYR A 51 -4.822 -1.296 4.397 1.00 0.00 O ATOM 843 CB TYR A 51 -5.063 -0.526 6.983 1.00 0.00 C ATOM 844 CG TYR A 51 -4.887 -0.169 8.443 1.00 0.00 C ATOM 845 CD1 TYR A 51 -5.901 -0.405 9.363 1.00 0.00 C ATOM 846 CD2 TYR A 51 -3.706 0.404 8.899 1.00 0.00 C ATOM 847 CE1 TYR A 51 -5.743 -0.080 10.697 1.00 0.00 C ATOM 848 CE2 TYR A 51 -3.541 0.731 10.232 1.00 0.00 C ATOM 849 CZ TYR A 51 -4.562 0.487 11.126 1.00 0.00 C ATOM 850 OH TYR A 51 -4.402 0.812 12.454 1.00 0.00 O ATOM 0 H TYR A 51 -2.837 -2.202 7.109 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.774 -2.557 7.015 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -4.345 0.041 6.390 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -6.057 -0.217 6.660 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.827 -0.849 9.030 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -2.905 0.597 8.201 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -6.541 -0.269 11.400 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -2.617 1.175 10.571 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.513 1.201 12.591 1.00 0.00 H new ATOM 860 N VAL A 52 -4.464 -3.480 4.796 1.00 0.00 N ATOM 861 CA VAL A 52 -4.289 -3.816 3.388 1.00 0.00 C ATOM 862 C VAL A 52 -4.760 -5.239 3.098 1.00 0.00 C ATOM 863 O VAL A 52 -4.866 -6.065 4.005 1.00 0.00 O ATOM 864 CB VAL A 52 -2.817 -3.670 2.951 1.00 0.00 C ATOM 865 CG1 VAL A 52 -1.943 -4.715 3.630 1.00 0.00 C ATOM 866 CG2 VAL A 52 -2.697 -3.768 1.438 1.00 0.00 C ATOM 0 H VAL A 52 -4.374 -4.271 5.434 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.897 -3.114 2.818 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.466 -2.685 3.260 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -0.910 -4.591 3.306 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.001 -4.591 4.711 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.291 -5.712 3.360 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.651 -3.663 1.148 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.070 -4.737 1.105 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.284 -2.975 0.974 1.00 0.00 H new ATOM 876 N GLU A 53 -5.039 -5.519 1.828 1.00 0.00 N ATOM 877 CA GLU A 53 -5.495 -6.843 1.419 1.00 0.00 C ATOM 878 C GLU A 53 -4.543 -7.452 0.395 1.00 0.00 C ATOM 879 O GLU A 53 -4.322 -6.885 -0.675 1.00 0.00 O ATOM 880 CB GLU A 53 -6.908 -6.761 0.837 1.00 0.00 C ATOM 881 CG GLU A 53 -7.988 -6.558 1.887 1.00 0.00 C ATOM 882 CD GLU A 53 -8.887 -7.769 2.043 1.00 0.00 C ATOM 883 OE1 GLU A 53 -8.431 -8.891 1.737 1.00 0.00 O ATOM 884 OE2 GLU A 53 -10.048 -7.596 2.470 1.00 0.00 O ATOM 0 H GLU A 53 -4.957 -4.847 1.065 1.00 0.00 H new ATOM 0 HA GLU A 53 -5.510 -7.485 2.300 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.950 -5.940 0.121 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -7.118 -7.677 0.284 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.520 -6.332 2.845 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.594 -5.693 1.617 1.00 0.00 H new ATOM 891 N VAL A 54 -3.982 -8.609 0.731 1.00 0.00 N ATOM 892 CA VAL A 54 -3.052 -9.294 -0.159 1.00 0.00 C ATOM 893 C VAL A 54 -3.796 -10.143 -1.186 1.00 0.00 C ATOM 894 O VAL A 54 -4.504 -11.085 -0.831 1.00 0.00 O ATOM 895 CB VAL A 54 -2.076 -10.192 0.628 1.00 0.00 C ATOM 896 CG1 VAL A 54 -2.824 -11.305 1.349 1.00 0.00 C ATOM 897 CG2 VAL A 54 -1.014 -10.767 -0.298 1.00 0.00 C ATOM 0 H VAL A 54 -4.155 -9.092 1.613 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.483 -8.521 -0.676 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.579 -9.579 1.380 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.114 -11.925 1.897 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.540 -10.870 2.047 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.354 -11.918 0.620 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.334 -11.398 0.275 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.493 -11.362 -1.076 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.453 -9.953 -0.758 1.00 0.00 H new ATOM 907 N LEU A 55 -3.630 -9.803 -2.460 1.00 0.00 N ATOM 908 CA LEU A 55 -4.285 -10.535 -3.537 1.00 0.00 C ATOM 909 C LEU A 55 -3.808 -10.044 -4.902 1.00 0.00 C ATOM 910 O LEU A 55 -4.554 -9.391 -5.632 1.00 0.00 O ATOM 911 CB LEU A 55 -5.805 -10.389 -3.430 1.00 0.00 C ATOM 912 CG LEU A 55 -6.313 -8.945 -3.369 1.00 0.00 C ATOM 913 CD1 LEU A 55 -7.311 -8.679 -4.485 1.00 0.00 C ATOM 914 CD2 LEU A 55 -6.939 -8.656 -2.012 1.00 0.00 C ATOM 0 H LEU A 55 -3.048 -9.026 -2.771 1.00 0.00 H new ATOM 0 HA LEU A 55 -4.020 -11.588 -3.439 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.264 -10.884 -4.286 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.144 -10.916 -2.538 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.462 -8.277 -3.505 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.659 -7.648 -4.423 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.830 -8.843 -5.450 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -8.160 -9.355 -4.383 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.294 -7.626 -1.987 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.777 -9.333 -1.846 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.195 -8.802 -1.229 1.00 0.00 H new ATOM 926 N PRO A 56 -2.553 -10.356 -5.268 1.00 0.00 N ATOM 927 CA PRO A 56 -1.981 -9.944 -6.554 1.00 0.00 C ATOM 928 C PRO A 56 -2.844 -10.381 -7.732 1.00 0.00 C ATOM 929 O PRO A 56 -3.418 -11.470 -7.723 1.00 0.00 O ATOM 930 CB PRO A 56 -0.626 -10.656 -6.591 1.00 0.00 C ATOM 931 CG PRO A 56 -0.286 -10.904 -5.162 1.00 0.00 C ATOM 932 CD PRO A 56 -1.595 -11.133 -4.460 1.00 0.00 C ATOM 0 HA PRO A 56 -1.906 -8.860 -6.638 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.685 -11.589 -7.151 1.00 0.00 H new ATOM 0 HB3 PRO A 56 0.131 -10.040 -7.076 1.00 0.00 H new ATOM 0 HG2 PRO A 56 0.368 -11.770 -5.061 1.00 0.00 H new ATOM 0 HG3 PRO A 56 0.243 -10.053 -4.733 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -1.857 -12.191 -4.432 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -1.564 -10.785 -3.428 1.00 0.00 H new ATOM 940 N LEU A 57 -2.931 -9.526 -8.746 1.00 0.00 N ATOM 941 CA LEU A 57 -3.724 -9.828 -9.932 1.00 0.00 C ATOM 942 C LEU A 57 -2.871 -9.755 -11.195 1.00 0.00 C ATOM 943 O LEU A 57 -3.378 -9.485 -12.283 1.00 0.00 O ATOM 944 CB LEU A 57 -4.915 -8.868 -10.045 1.00 0.00 C ATOM 945 CG LEU A 57 -4.619 -7.400 -9.715 1.00 0.00 C ATOM 946 CD1 LEU A 57 -4.418 -7.213 -8.218 1.00 0.00 C ATOM 947 CD2 LEU A 57 -3.402 -6.910 -10.488 1.00 0.00 C ATOM 0 H LEU A 57 -2.463 -8.620 -8.770 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.101 -10.846 -9.830 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.306 -8.921 -11.061 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.705 -9.219 -9.381 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.479 -6.803 -10.019 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.209 -6.164 -8.007 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -5.321 -7.517 -7.689 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.579 -7.824 -7.884 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.209 -5.866 -10.240 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -2.534 -7.513 -10.221 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.590 -6.999 -11.558 1.00 0.00 H new