USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=5 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 Set 1.1: A 40 HIS : no HD1:sc= -2.08 K(o=-6,f=-8.2!) USER MOD Set 1.2: A 41 HIS :FLIP no HD1:sc= -3.96! C(o=-8.4!,f=-6!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -159:sc= 0.194 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 X(o=0,f=-0.047) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.569 K(o=-0.57,f=-2.8!) USER MOD Single : A 50 ASN : amide:sc= -3.26 K(o=-3.3,f=-12!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 1 4.416 -8.548 -6.129 1.00 0.00 N ATOM 21 CA LYS A 1 3.272 -8.769 -5.251 1.00 0.00 C ATOM 22 C LYS A 1 2.410 -7.513 -5.153 1.00 0.00 C ATOM 23 O LYS A 1 2.847 -6.488 -4.629 1.00 0.00 O ATOM 24 CB LYS A 1 3.744 -9.190 -3.858 1.00 0.00 C ATOM 25 CG LYS A 1 2.947 -10.344 -3.270 1.00 0.00 C ATOM 26 CD LYS A 1 3.853 -11.375 -2.616 1.00 0.00 C ATOM 27 CE LYS A 1 4.081 -12.576 -3.522 1.00 0.00 C ATOM 28 NZ LYS A 1 3.823 -13.861 -2.816 1.00 0.00 N ATOM 0 H1 LYS A 1 4.987 -9.416 -6.180 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.080 -8.298 -7.081 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.998 -7.772 -5.753 1.00 0.00 H new ATOM 0 HA LYS A 1 2.668 -9.569 -5.678 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.795 -9.474 -3.910 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.678 -8.334 -3.187 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.240 -9.961 -2.534 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.361 -10.820 -4.056 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.811 -10.916 -2.372 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.410 -11.706 -1.677 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.429 -12.503 -4.393 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.107 -12.564 -3.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.989 -14.654 -3.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 4.462 -13.943 -2.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.837 -13.884 -2.487 1.00 0.00 H new ATOM 42 N ALA A 2 1.185 -7.601 -5.660 1.00 0.00 N ATOM 43 CA ALA A 2 0.261 -6.473 -5.630 1.00 0.00 C ATOM 44 C ALA A 2 -0.822 -6.679 -4.576 1.00 0.00 C ATOM 45 O ALA A 2 -1.172 -7.811 -4.243 1.00 0.00 O ATOM 46 CB ALA A 2 -0.365 -6.267 -7.003 1.00 0.00 C ATOM 0 H ALA A 2 0.809 -8.442 -6.097 1.00 0.00 H new ATOM 0 HA ALA A 2 0.825 -5.579 -5.363 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.053 -5.422 -6.966 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.418 -6.066 -7.734 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.910 -7.166 -7.293 1.00 0.00 H new ATOM 52 N ALA A 3 -1.350 -5.576 -4.053 1.00 0.00 N ATOM 53 CA ALA A 3 -2.393 -5.636 -3.037 1.00 0.00 C ATOM 54 C ALA A 3 -3.487 -4.609 -3.310 1.00 0.00 C ATOM 55 O ALA A 3 -3.228 -3.549 -3.881 1.00 0.00 O ATOM 56 CB ALA A 3 -1.796 -5.418 -1.655 1.00 0.00 C ATOM 0 H ALA A 3 -1.072 -4.631 -4.317 1.00 0.00 H new ATOM 0 HA ALA A 3 -2.845 -6.627 -3.074 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.586 -5.465 -0.906 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.056 -6.192 -1.452 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.317 -4.440 -1.616 1.00 0.00 H new ATOM 62 N ARG A 4 -4.709 -4.930 -2.899 1.00 0.00 N ATOM 63 CA ARG A 4 -5.844 -4.035 -3.099 1.00 0.00 C ATOM 64 C ARG A 4 -6.301 -3.435 -1.773 1.00 0.00 C ATOM 65 O ARG A 4 -6.681 -4.157 -0.852 1.00 0.00 O ATOM 66 CB ARG A 4 -7.002 -4.786 -3.758 1.00 0.00 C ATOM 67 CG ARG A 4 -8.161 -3.887 -4.157 1.00 0.00 C ATOM 68 CD ARG A 4 -9.161 -4.625 -5.032 1.00 0.00 C ATOM 69 NE ARG A 4 -9.684 -5.821 -4.376 1.00 0.00 N ATOM 70 CZ ARG A 4 -10.782 -6.462 -4.769 1.00 0.00 C ATOM 71 NH1 ARG A 4 -11.476 -6.026 -5.813 1.00 0.00 N ATOM 72 NH2 ARG A 4 -11.187 -7.543 -4.117 1.00 0.00 N ATOM 0 H ARG A 4 -4.939 -5.803 -2.425 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.526 -3.225 -3.755 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.632 -5.303 -4.644 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.366 -5.551 -3.072 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.662 -3.518 -3.262 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.781 -3.017 -4.692 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.986 -3.958 -5.281 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.683 -4.906 -5.971 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.178 -6.186 -3.569 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.169 -5.195 -6.319 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.317 -6.522 -6.109 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.657 -7.883 -3.315 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.029 -8.035 -4.418 1.00 0.00 H new ATOM 86 N LEU A 5 -6.260 -2.109 -1.684 1.00 0.00 N ATOM 87 CA LEU A 5 -6.669 -1.413 -0.470 1.00 0.00 C ATOM 88 C LEU A 5 -8.174 -1.535 -0.251 1.00 0.00 C ATOM 89 O LEU A 5 -8.950 -1.569 -1.206 1.00 0.00 O ATOM 90 CB LEU A 5 -6.268 0.063 -0.543 1.00 0.00 C ATOM 91 CG LEU A 5 -5.584 0.609 0.711 1.00 0.00 C ATOM 92 CD1 LEU A 5 -4.076 0.439 0.612 1.00 0.00 C ATOM 93 CD2 LEU A 5 -5.945 2.072 0.922 1.00 0.00 C ATOM 0 H LEU A 5 -5.948 -1.496 -2.437 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.160 -1.879 0.374 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.599 0.201 -1.393 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.160 0.657 -0.740 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.938 0.041 1.571 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.606 0.833 1.513 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.835 -0.619 0.510 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.705 0.981 -0.258 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.449 2.443 1.819 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.620 2.655 0.060 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.025 2.167 1.038 1.00 0.00 H new ATOM 105 N LYS A 6 -8.578 -1.599 1.013 1.00 0.00 N ATOM 106 CA LYS A 6 -9.990 -1.715 1.360 1.00 0.00 C ATOM 107 C LYS A 6 -10.302 -0.948 2.642 1.00 0.00 C ATOM 108 O LYS A 6 -11.251 -1.273 3.355 1.00 0.00 O ATOM 109 CB LYS A 6 -10.376 -3.186 1.528 1.00 0.00 C ATOM 110 CG LYS A 6 -10.323 -3.982 0.234 1.00 0.00 C ATOM 111 CD LYS A 6 -11.441 -3.578 -0.715 1.00 0.00 C ATOM 112 CE LYS A 6 -11.940 -4.763 -1.525 1.00 0.00 C ATOM 113 NZ LYS A 6 -13.358 -4.592 -1.945 1.00 0.00 N ATOM 0 H LYS A 6 -7.948 -1.573 1.815 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.574 -1.282 0.547 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.708 -3.647 2.256 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.384 -3.244 1.939 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.359 -3.827 -0.251 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.400 -5.046 0.457 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.267 -3.152 -0.145 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.084 -2.800 -1.389 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.313 -4.889 -2.408 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.844 -5.673 -0.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.660 -5.422 -2.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.961 -4.497 -1.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.446 -3.738 -2.531 1.00 0.00 H new ATOM 127 N PHE A 7 -9.497 0.071 2.929 1.00 0.00 N ATOM 128 CA PHE A 7 -9.688 0.882 4.126 1.00 0.00 C ATOM 129 C PHE A 7 -9.111 2.280 3.935 1.00 0.00 C ATOM 130 O PHE A 7 -7.915 2.441 3.689 1.00 0.00 O ATOM 131 CB PHE A 7 -9.033 0.209 5.335 1.00 0.00 C ATOM 132 CG PHE A 7 -9.348 -1.255 5.451 1.00 0.00 C ATOM 133 CD1 PHE A 7 -8.594 -2.195 4.769 1.00 0.00 C ATOM 134 CD2 PHE A 7 -10.400 -1.689 6.242 1.00 0.00 C ATOM 135 CE1 PHE A 7 -8.882 -3.543 4.874 1.00 0.00 C ATOM 136 CE2 PHE A 7 -10.693 -3.036 6.351 1.00 0.00 C ATOM 137 CZ PHE A 7 -9.933 -3.964 5.665 1.00 0.00 C ATOM 0 H PHE A 7 -8.707 0.354 2.349 1.00 0.00 H new ATOM 0 HA PHE A 7 -10.759 0.972 4.305 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.952 0.336 5.270 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -9.359 0.716 6.243 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.772 -1.871 4.148 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -10.997 -0.967 6.779 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.286 -4.266 4.338 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -11.515 -3.362 6.971 1.00 0.00 H new ATOM 0 HZ PHE A 7 -10.160 -5.017 5.747 1.00 0.00 H new ATOM 147 N ASP A 8 -9.968 3.290 4.049 1.00 0.00 N ATOM 148 CA ASP A 8 -9.543 4.676 3.889 1.00 0.00 C ATOM 149 C ASP A 8 -8.464 5.037 4.905 1.00 0.00 C ATOM 150 O ASP A 8 -8.709 5.039 6.111 1.00 0.00 O ATOM 151 CB ASP A 8 -10.739 5.616 4.042 1.00 0.00 C ATOM 152 CG ASP A 8 -11.380 5.518 5.413 1.00 0.00 C ATOM 153 OD1 ASP A 8 -11.779 4.400 5.803 1.00 0.00 O ATOM 154 OD2 ASP A 8 -11.481 6.558 6.097 1.00 0.00 O ATOM 0 H ASP A 8 -10.961 3.174 4.252 1.00 0.00 H new ATOM 0 HA ASP A 8 -9.125 4.789 2.889 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.416 6.642 3.868 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.482 5.382 3.279 1.00 0.00 H new ATOM 159 N PHE A 9 -7.269 5.342 4.408 1.00 0.00 N ATOM 160 CA PHE A 9 -6.152 5.706 5.273 1.00 0.00 C ATOM 161 C PHE A 9 -5.686 7.130 4.989 1.00 0.00 C ATOM 162 O PHE A 9 -5.625 7.556 3.835 1.00 0.00 O ATOM 163 CB PHE A 9 -4.990 4.730 5.080 1.00 0.00 C ATOM 164 CG PHE A 9 -4.020 4.719 6.226 1.00 0.00 C ATOM 165 CD1 PHE A 9 -4.433 4.352 7.497 1.00 0.00 C ATOM 166 CD2 PHE A 9 -2.695 5.077 6.034 1.00 0.00 C ATOM 167 CE1 PHE A 9 -3.544 4.342 8.554 1.00 0.00 C ATOM 168 CE2 PHE A 9 -1.801 5.068 7.087 1.00 0.00 C ATOM 169 CZ PHE A 9 -2.225 4.700 8.349 1.00 0.00 C ATOM 0 H PHE A 9 -7.050 5.344 3.412 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.494 5.653 6.307 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.389 3.725 4.943 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.457 4.989 4.165 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.462 4.070 7.663 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.358 5.366 5.050 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.879 4.055 9.540 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.771 5.349 6.924 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.527 4.692 9.174 1.00 0.00 H new ATOM 179 N GLN A 10 -5.359 7.862 6.049 1.00 0.00 N ATOM 180 CA GLN A 10 -4.898 9.239 5.914 1.00 0.00 C ATOM 181 C GLN A 10 -3.424 9.360 6.287 1.00 0.00 C ATOM 182 O GLN A 10 -3.021 8.996 7.392 1.00 0.00 O ATOM 183 CB GLN A 10 -5.736 10.167 6.796 1.00 0.00 C ATOM 184 CG GLN A 10 -5.862 11.579 6.247 1.00 0.00 C ATOM 185 CD GLN A 10 -7.271 11.907 5.794 1.00 0.00 C ATOM 186 OE1 GLN A 10 -7.530 12.077 4.603 1.00 0.00 O ATOM 187 NE2 GLN A 10 -8.192 11.998 6.747 1.00 0.00 N ATOM 0 H GLN A 10 -5.405 7.525 7.011 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.015 9.534 4.871 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.733 9.741 6.913 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.290 10.211 7.790 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.556 12.291 7.013 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.177 11.701 5.408 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.933 11.849 7.722 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -9.158 12.216 6.503 1.00 0.00 H new ATOM 196 N ALA A 11 -2.624 9.872 5.358 1.00 0.00 N ATOM 197 CA ALA A 11 -1.195 10.041 5.589 1.00 0.00 C ATOM 198 C ALA A 11 -0.905 11.366 6.286 1.00 0.00 C ATOM 199 O ALA A 11 -1.459 12.403 5.924 1.00 0.00 O ATOM 200 CB ALA A 11 -0.435 9.956 4.274 1.00 0.00 C ATOM 0 H ALA A 11 -2.941 10.177 4.438 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.859 9.236 6.243 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.631 10.084 4.461 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.609 8.982 3.816 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.782 10.741 3.602 1.00 0.00 H new ATOM 206 N GLN A 12 -0.033 11.324 7.288 1.00 0.00 N ATOM 207 CA GLN A 12 0.331 12.519 8.037 1.00 0.00 C ATOM 208 C GLN A 12 1.711 13.021 7.624 1.00 0.00 C ATOM 209 O GLN A 12 1.954 14.227 7.575 1.00 0.00 O ATOM 210 CB GLN A 12 0.308 12.235 9.541 1.00 0.00 C ATOM 211 CG GLN A 12 0.719 10.818 9.912 1.00 0.00 C ATOM 212 CD GLN A 12 0.738 10.591 11.411 1.00 0.00 C ATOM 213 OE1 GLN A 12 -0.233 10.885 12.108 1.00 0.00 O ATOM 214 NE2 GLN A 12 1.848 10.064 11.914 1.00 0.00 N ATOM 0 H GLN A 12 0.435 10.473 7.600 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.401 13.294 7.811 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.973 12.938 10.043 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.697 12.421 9.920 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.030 10.111 9.450 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.709 10.612 9.504 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.629 9.836 11.298 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.920 9.887 12.916 1.00 0.00 H new ATOM 223 N SER A 13 2.611 12.090 7.328 1.00 0.00 N ATOM 224 CA SER A 13 3.967 12.440 6.920 1.00 0.00 C ATOM 225 C SER A 13 4.057 12.591 5.402 1.00 0.00 C ATOM 226 O SER A 13 3.406 11.857 4.659 1.00 0.00 O ATOM 227 CB SER A 13 4.956 11.376 7.397 1.00 0.00 C ATOM 228 OG SER A 13 5.103 11.409 8.806 1.00 0.00 O ATOM 0 H SER A 13 2.426 11.087 7.363 1.00 0.00 H new ATOM 0 HA SER A 13 4.223 13.395 7.378 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.610 10.390 7.088 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.924 11.537 6.924 1.00 0.00 H new ATOM 0 HG SER A 13 5.739 10.718 9.085 1.00 0.00 H new ATOM 234 N PRO A 14 4.868 13.550 4.918 1.00 0.00 N ATOM 235 CA PRO A 14 5.036 13.789 3.481 1.00 0.00 C ATOM 236 C PRO A 14 5.471 12.534 2.732 1.00 0.00 C ATOM 237 O PRO A 14 5.180 12.374 1.547 1.00 0.00 O ATOM 238 CB PRO A 14 6.135 14.855 3.417 1.00 0.00 C ATOM 239 CG PRO A 14 6.093 15.529 4.744 1.00 0.00 C ATOM 240 CD PRO A 14 5.682 14.473 5.731 1.00 0.00 C ATOM 0 HA PRO A 14 4.101 14.095 3.011 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.111 14.406 3.233 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.952 15.563 2.608 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.067 15.946 5.001 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.383 16.356 4.739 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.546 13.971 6.167 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.109 14.895 6.557 1.00 0.00 H new ATOM 248 N LYS A 15 6.170 11.646 3.431 1.00 0.00 N ATOM 249 CA LYS A 15 6.646 10.404 2.832 1.00 0.00 C ATOM 250 C LYS A 15 5.495 9.425 2.618 1.00 0.00 C ATOM 251 O LYS A 15 5.532 8.599 1.707 1.00 0.00 O ATOM 252 CB LYS A 15 7.718 9.765 3.716 1.00 0.00 C ATOM 253 CG LYS A 15 8.517 8.679 3.012 1.00 0.00 C ATOM 254 CD LYS A 15 10.014 8.883 3.186 1.00 0.00 C ATOM 255 CE LYS A 15 10.766 7.563 3.133 1.00 0.00 C ATOM 256 NZ LYS A 15 11.174 7.211 1.744 1.00 0.00 N ATOM 0 H LYS A 15 6.420 11.763 4.413 1.00 0.00 H new ATOM 0 HA LYS A 15 7.080 10.642 1.861 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.401 10.540 4.063 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.243 9.340 4.600 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.234 7.704 3.408 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.271 8.676 1.950 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.385 9.546 2.404 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.207 9.375 4.139 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.651 7.624 3.767 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.137 6.770 3.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.684 6.305 1.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.328 7.128 1.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.795 7.954 1.366 1.00 0.00 H new ATOM 270 N GLU A 16 4.474 9.524 3.464 1.00 0.00 N ATOM 271 CA GLU A 16 3.313 8.647 3.365 1.00 0.00 C ATOM 272 C GLU A 16 2.350 9.141 2.290 1.00 0.00 C ATOM 273 O GLU A 16 2.396 10.303 1.889 1.00 0.00 O ATOM 274 CB GLU A 16 2.594 8.565 4.713 1.00 0.00 C ATOM 275 CG GLU A 16 3.148 7.491 5.634 1.00 0.00 C ATOM 276 CD GLU A 16 2.149 7.053 6.686 1.00 0.00 C ATOM 277 OE1 GLU A 16 1.107 6.473 6.310 1.00 0.00 O ATOM 278 OE2 GLU A 16 2.406 7.288 7.885 1.00 0.00 O ATOM 0 H GLU A 16 4.427 10.202 4.225 1.00 0.00 H new ATOM 0 HA GLU A 16 3.661 7.652 3.086 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.664 9.531 5.212 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.535 8.372 4.539 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.447 6.627 5.040 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.046 7.866 6.125 1.00 0.00 H new ATOM 285 N LEU A 17 1.478 8.250 1.828 1.00 0.00 N ATOM 286 CA LEU A 17 0.504 8.597 0.799 1.00 0.00 C ATOM 287 C LEU A 17 -0.917 8.319 1.279 1.00 0.00 C ATOM 288 O LEU A 17 -1.193 7.269 1.859 1.00 0.00 O ATOM 289 CB LEU A 17 0.785 7.813 -0.484 1.00 0.00 C ATOM 290 CG LEU A 17 -0.139 8.142 -1.659 1.00 0.00 C ATOM 291 CD1 LEU A 17 0.642 8.167 -2.964 1.00 0.00 C ATOM 292 CD2 LEU A 17 -1.279 7.137 -1.737 1.00 0.00 C ATOM 0 H LEU A 17 1.426 7.283 2.150 1.00 0.00 H new ATOM 0 HA LEU A 17 0.596 9.663 0.592 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.815 8.000 -0.788 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.705 6.748 -0.266 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.563 9.133 -1.496 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.032 8.403 -3.787 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.423 8.925 -2.906 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.096 7.191 -3.135 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.926 7.386 -2.578 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.872 6.135 -1.876 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.856 7.169 -0.813 1.00 0.00 H new ATOM 304 N THR A 18 -1.815 9.268 1.032 1.00 0.00 N ATOM 305 CA THR A 18 -3.208 9.126 1.439 1.00 0.00 C ATOM 306 C THR A 18 -4.065 8.621 0.282 1.00 0.00 C ATOM 307 O THR A 18 -4.117 9.239 -0.781 1.00 0.00 O ATOM 308 CB THR A 18 -3.751 10.463 1.946 1.00 0.00 C ATOM 309 OG1 THR A 18 -2.965 10.949 3.018 1.00 0.00 O ATOM 310 CG2 THR A 18 -5.184 10.384 2.426 1.00 0.00 C ATOM 0 H THR A 18 -1.603 10.143 0.552 1.00 0.00 H new ATOM 0 HA THR A 18 -3.252 8.394 2.246 1.00 0.00 H new ATOM 0 HB THR A 18 -3.709 11.135 1.089 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.486 11.596 3.538 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.507 11.366 2.772 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.825 10.059 1.606 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.254 9.669 3.246 1.00 0.00 H new ATOM 318 N LEU A 19 -4.736 7.494 0.498 1.00 0.00 N ATOM 319 CA LEU A 19 -5.592 6.906 -0.526 1.00 0.00 C ATOM 320 C LEU A 19 -6.797 6.215 0.105 1.00 0.00 C ATOM 321 O LEU A 19 -6.679 5.567 1.145 1.00 0.00 O ATOM 322 CB LEU A 19 -4.800 5.907 -1.371 1.00 0.00 C ATOM 323 CG LEU A 19 -4.352 4.645 -0.633 1.00 0.00 C ATOM 324 CD1 LEU A 19 -3.992 3.547 -1.623 1.00 0.00 C ATOM 325 CD2 LEU A 19 -3.172 4.952 0.278 1.00 0.00 C ATOM 0 H LEU A 19 -4.703 6.970 1.373 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.952 7.709 -1.169 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.410 5.613 -2.225 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.918 6.409 -1.768 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.180 4.293 -0.017 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.675 2.657 -1.080 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.862 3.309 -2.234 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.180 3.888 -2.265 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.866 4.043 0.796 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.340 5.328 -0.318 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.464 5.705 1.010 1.00 0.00 H new ATOM 337 N GLN A 20 -7.955 6.357 -0.531 1.00 0.00 N ATOM 338 CA GLN A 20 -9.180 5.745 -0.031 1.00 0.00 C ATOM 339 C GLN A 20 -9.236 4.265 -0.395 1.00 0.00 C ATOM 340 O GLN A 20 -8.503 3.802 -1.270 1.00 0.00 O ATOM 341 CB GLN A 20 -10.405 6.467 -0.596 1.00 0.00 C ATOM 342 CG GLN A 20 -11.679 6.208 0.191 1.00 0.00 C ATOM 343 CD GLN A 20 -12.495 7.467 0.411 1.00 0.00 C ATOM 344 OE1 GLN A 20 -13.472 7.719 -0.295 1.00 0.00 O ATOM 345 NE2 GLN A 20 -12.096 8.266 1.394 1.00 0.00 N ATOM 0 H GLN A 20 -8.071 6.890 -1.393 1.00 0.00 H new ATOM 0 HA GLN A 20 -9.183 5.835 1.055 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.209 7.539 -0.612 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.556 6.155 -1.629 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -12.286 5.474 -0.339 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.423 5.772 1.157 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -11.280 8.018 1.954 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.605 9.128 1.589 1.00 0.00 H new ATOM 354 N LYS A 21 -10.110 3.527 0.281 1.00 0.00 N ATOM 355 CA LYS A 21 -10.265 2.102 0.033 1.00 0.00 C ATOM 356 C LYS A 21 -10.650 1.839 -1.419 1.00 0.00 C ATOM 357 O LYS A 21 -11.318 2.656 -2.053 1.00 0.00 O ATOM 358 CB LYS A 21 -11.325 1.525 0.969 1.00 0.00 C ATOM 359 CG LYS A 21 -12.677 2.210 0.853 1.00 0.00 C ATOM 360 CD LYS A 21 -13.544 1.946 2.075 1.00 0.00 C ATOM 361 CE LYS A 21 -14.143 3.232 2.622 1.00 0.00 C ATOM 362 NZ LYS A 21 -14.867 3.007 3.903 1.00 0.00 N ATOM 0 H LYS A 21 -10.723 3.896 1.008 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.310 1.614 0.225 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.446 0.463 0.757 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.973 1.606 1.997 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.533 3.284 0.733 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.190 1.856 -0.041 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.344 1.254 1.812 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.947 1.464 2.849 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.351 3.964 2.777 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.828 3.654 1.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.260 3.908 4.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.640 2.328 3.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.208 2.628 4.612 1.00 0.00 H new ATOM 376 N GLY A 22 -10.226 0.692 -1.940 1.00 0.00 N ATOM 377 CA GLY A 22 -10.536 0.341 -3.313 1.00 0.00 C ATOM 378 C GLY A 22 -9.392 0.632 -4.268 1.00 0.00 C ATOM 379 O GLY A 22 -9.423 0.213 -5.425 1.00 0.00 O ATOM 0 H GLY A 22 -9.673 -0.001 -1.435 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.786 -0.719 -3.365 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.420 0.893 -3.633 1.00 0.00 H new ATOM 383 N ASP A 23 -8.382 1.353 -3.788 1.00 0.00 N ATOM 384 CA ASP A 23 -7.230 1.696 -4.614 1.00 0.00 C ATOM 385 C ASP A 23 -6.209 0.562 -4.622 1.00 0.00 C ATOM 386 O ASP A 23 -5.917 -0.031 -3.584 1.00 0.00 O ATOM 387 CB ASP A 23 -6.578 2.984 -4.106 1.00 0.00 C ATOM 388 CG ASP A 23 -6.965 4.193 -4.934 1.00 0.00 C ATOM 389 OD1 ASP A 23 -8.166 4.534 -4.962 1.00 0.00 O ATOM 390 OD2 ASP A 23 -6.066 4.800 -5.554 1.00 0.00 O ATOM 0 H ASP A 23 -8.339 1.710 -2.833 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.579 1.852 -5.635 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.868 3.150 -3.068 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.494 2.869 -4.120 1.00 0.00 H new ATOM 395 N ILE A 24 -5.670 0.268 -5.800 1.00 0.00 N ATOM 396 CA ILE A 24 -4.680 -0.793 -5.944 1.00 0.00 C ATOM 397 C ILE A 24 -3.327 -0.228 -6.365 1.00 0.00 C ATOM 398 O ILE A 24 -3.233 0.529 -7.331 1.00 0.00 O ATOM 399 CB ILE A 24 -5.132 -1.849 -6.974 1.00 0.00 C ATOM 400 CG1 ILE A 24 -4.136 -3.010 -7.024 1.00 0.00 C ATOM 401 CG2 ILE A 24 -5.291 -1.218 -8.351 1.00 0.00 C ATOM 402 CD1 ILE A 24 -4.793 -4.372 -6.972 1.00 0.00 C ATOM 0 H ILE A 24 -5.902 0.749 -6.669 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.582 -1.270 -4.969 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.100 -2.241 -6.663 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.547 -2.934 -7.938 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.441 -2.918 -6.189 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.610 -1.978 -9.065 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.039 -0.427 -8.304 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.338 -0.798 -8.671 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.028 -5.147 -7.012 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.359 -4.468 -6.045 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.467 -4.484 -7.822 1.00 0.00 H new ATOM 414 N VAL A 25 -2.282 -0.602 -5.634 1.00 0.00 N ATOM 415 CA VAL A 25 -0.934 -0.131 -5.931 1.00 0.00 C ATOM 416 C VAL A 25 0.072 -1.276 -5.884 1.00 0.00 C ATOM 417 O VAL A 25 -0.166 -2.299 -5.241 1.00 0.00 O ATOM 418 CB VAL A 25 -0.493 0.966 -4.944 1.00 0.00 C ATOM 419 CG1 VAL A 25 -1.381 2.193 -5.078 1.00 0.00 C ATOM 420 CG2 VAL A 25 -0.510 0.441 -3.516 1.00 0.00 C ATOM 0 H VAL A 25 -2.343 -1.229 -4.832 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.959 0.285 -6.938 1.00 0.00 H new ATOM 0 HB VAL A 25 0.529 1.256 -5.187 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -1.054 2.957 -4.373 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.312 2.583 -6.094 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.414 1.920 -4.864 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.195 1.231 -2.834 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.519 0.120 -3.258 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.172 -0.405 -3.431 1.00 0.00 H new ATOM 430 N TYR A 26 1.198 -1.097 -6.566 1.00 0.00 N ATOM 431 CA TYR A 26 2.242 -2.114 -6.599 1.00 0.00 C ATOM 432 C TYR A 26 3.163 -1.981 -5.392 1.00 0.00 C ATOM 433 O TYR A 26 3.747 -0.924 -5.157 1.00 0.00 O ATOM 434 CB TYR A 26 3.050 -2.004 -7.893 1.00 0.00 C ATOM 435 CG TYR A 26 2.953 -3.230 -8.773 1.00 0.00 C ATOM 436 CD1 TYR A 26 1.743 -3.606 -9.342 1.00 0.00 C ATOM 437 CD2 TYR A 26 4.072 -4.012 -9.034 1.00 0.00 C ATOM 438 CE1 TYR A 26 1.650 -4.726 -10.146 1.00 0.00 C ATOM 439 CE2 TYR A 26 3.986 -5.133 -9.838 1.00 0.00 C ATOM 440 CZ TYR A 26 2.774 -5.486 -10.391 1.00 0.00 C ATOM 441 OH TYR A 26 2.685 -6.601 -11.192 1.00 0.00 O ATOM 0 H TYR A 26 1.411 -0.257 -7.104 1.00 0.00 H new ATOM 0 HA TYR A 26 1.766 -3.094 -6.563 1.00 0.00 H new ATOM 0 HB2 TYR A 26 2.705 -1.136 -8.454 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.096 -1.827 -7.644 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.860 -3.013 -9.153 1.00 0.00 H new ATOM 0 HD2 TYR A 26 5.024 -3.739 -8.602 1.00 0.00 H new ATOM 0 HE1 TYR A 26 0.701 -5.005 -10.580 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.865 -5.730 -10.032 1.00 0.00 H new ATOM 0 HH TYR A 26 3.566 -7.023 -11.264 1.00 0.00 H new ATOM 451 N ILE A 27 3.284 -3.061 -4.628 1.00 0.00 N ATOM 452 CA ILE A 27 4.131 -3.067 -3.442 1.00 0.00 C ATOM 453 C ILE A 27 5.592 -3.307 -3.810 1.00 0.00 C ATOM 454 O ILE A 27 5.906 -4.195 -4.603 1.00 0.00 O ATOM 455 CB ILE A 27 3.671 -4.138 -2.429 1.00 0.00 C ATOM 456 CG1 ILE A 27 2.234 -3.863 -1.982 1.00 0.00 C ATOM 457 CG2 ILE A 27 4.603 -4.174 -1.225 1.00 0.00 C ATOM 458 CD1 ILE A 27 1.200 -4.153 -3.048 1.00 0.00 C ATOM 0 H ILE A 27 2.806 -3.944 -4.809 1.00 0.00 H new ATOM 0 HA ILE A 27 4.040 -2.084 -2.979 1.00 0.00 H new ATOM 0 HB ILE A 27 3.705 -5.112 -2.918 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.015 -4.467 -1.102 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.150 -2.819 -1.681 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.262 -4.935 -0.523 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.614 -4.412 -1.555 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.601 -3.201 -0.734 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.205 -3.935 -2.659 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.393 -3.530 -3.921 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.256 -5.204 -3.333 1.00 0.00 H new ATOM 470 N HIS A 28 6.482 -2.511 -3.225 1.00 0.00 N ATOM 471 CA HIS A 28 7.911 -2.639 -3.488 1.00 0.00 C ATOM 472 C HIS A 28 8.576 -3.522 -2.438 1.00 0.00 C ATOM 473 O HIS A 28 9.465 -4.314 -2.752 1.00 0.00 O ATOM 474 CB HIS A 28 8.575 -1.262 -3.510 1.00 0.00 C ATOM 475 CG HIS A 28 9.920 -1.257 -4.168 1.00 0.00 C ATOM 476 ND1 HIS A 28 10.117 -1.621 -5.483 1.00 0.00 N ATOM 477 CD2 HIS A 28 11.142 -0.929 -3.683 1.00 0.00 C ATOM 478 CE1 HIS A 28 11.401 -1.518 -5.779 1.00 0.00 C ATOM 479 NE2 HIS A 28 12.044 -1.100 -4.705 1.00 0.00 N ATOM 0 H HIS A 28 6.239 -1.771 -2.566 1.00 0.00 H new ATOM 0 HA HIS A 28 8.036 -3.107 -4.465 1.00 0.00 H new ATOM 0 HB2 HIS A 28 7.922 -0.561 -4.030 1.00 0.00 H new ATOM 0 HB3 HIS A 28 8.679 -0.901 -2.487 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.365 -0.595 -2.680 1.00 0.00 H new ATOM 0 HE1 HIS A 28 11.848 -1.738 -6.737 1.00 0.00 H new ATOM 0 HE2 HIS A 28 13.048 -0.931 -4.644 1.00 0.00 H new ATOM 488 N LYS A 29 8.136 -3.387 -1.190 1.00 0.00 N ATOM 489 CA LYS A 29 8.687 -4.180 -0.097 1.00 0.00 C ATOM 490 C LYS A 29 7.592 -4.551 0.895 1.00 0.00 C ATOM 491 O LYS A 29 6.655 -3.783 1.114 1.00 0.00 O ATOM 492 CB LYS A 29 9.807 -3.416 0.611 1.00 0.00 C ATOM 493 CG LYS A 29 9.349 -2.111 1.240 1.00 0.00 C ATOM 494 CD LYS A 29 9.448 -2.155 2.756 1.00 0.00 C ATOM 495 CE LYS A 29 9.011 -0.842 3.386 1.00 0.00 C ATOM 496 NZ LYS A 29 10.131 -0.169 4.100 1.00 0.00 N ATOM 0 H LYS A 29 7.401 -2.737 -0.911 1.00 0.00 H new ATOM 0 HA LYS A 29 9.104 -5.096 -0.515 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.236 -4.052 1.385 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.601 -3.205 -0.105 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.956 -1.290 0.859 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.319 -1.908 0.948 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.828 -2.966 3.138 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.475 -2.375 3.047 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.623 -0.179 2.612 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.195 -1.028 4.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.792 0.722 4.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.485 -0.791 4.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.900 0.032 3.429 1.00 0.00 H new ATOM 510 N GLU A 30 7.707 -5.736 1.483 1.00 0.00 N ATOM 511 CA GLU A 30 6.713 -6.208 2.439 1.00 0.00 C ATOM 512 C GLU A 30 7.294 -6.360 3.831 1.00 0.00 C ATOM 513 O GLU A 30 7.965 -7.347 4.136 1.00 0.00 O ATOM 514 CB GLU A 30 6.119 -7.537 1.974 1.00 0.00 C ATOM 515 CG GLU A 30 5.715 -7.547 0.508 1.00 0.00 C ATOM 516 CD GLU A 30 6.048 -8.856 -0.180 1.00 0.00 C ATOM 517 OE1 GLU A 30 7.247 -9.114 -0.417 1.00 0.00 O ATOM 518 OE2 GLU A 30 5.110 -9.622 -0.484 1.00 0.00 O ATOM 0 H GLU A 30 8.476 -6.385 1.315 1.00 0.00 H new ATOM 0 HA GLU A 30 5.926 -5.456 2.488 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.847 -8.330 2.147 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.246 -7.768 2.584 1.00 0.00 H new ATOM 0 HG2 GLU A 30 4.644 -7.362 0.429 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.219 -6.731 -0.009 1.00 0.00 H new ATOM 525 N VAL A 31 6.997 -5.389 4.685 1.00 0.00 N ATOM 526 CA VAL A 31 7.455 -5.432 6.060 1.00 0.00 C ATOM 527 C VAL A 31 6.371 -6.040 6.929 1.00 0.00 C ATOM 528 O VAL A 31 5.406 -5.376 7.307 1.00 0.00 O ATOM 529 CB VAL A 31 7.817 -4.048 6.626 1.00 0.00 C ATOM 530 CG1 VAL A 31 8.956 -4.167 7.626 1.00 0.00 C ATOM 531 CG2 VAL A 31 8.177 -3.069 5.518 1.00 0.00 C ATOM 0 H VAL A 31 6.443 -4.566 4.447 1.00 0.00 H new ATOM 0 HA VAL A 31 8.363 -6.035 6.068 1.00 0.00 H new ATOM 0 HB VAL A 31 6.939 -3.656 7.139 1.00 0.00 H new ATOM 0 HG11 VAL A 31 9.201 -3.180 8.018 1.00 0.00 H new ATOM 0 HG12 VAL A 31 8.654 -4.818 8.446 1.00 0.00 H new ATOM 0 HG13 VAL A 31 9.831 -4.589 7.132 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.427 -2.102 5.954 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.034 -3.449 4.961 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.328 -2.954 4.844 1.00 0.00 H new ATOM 541 N ASP A 32 6.536 -7.311 7.221 1.00 0.00 N ATOM 542 CA ASP A 32 5.573 -8.047 8.030 1.00 0.00 C ATOM 543 C ASP A 32 5.458 -7.448 9.429 1.00 0.00 C ATOM 544 O ASP A 32 4.488 -7.706 10.142 1.00 0.00 O ATOM 545 CB ASP A 32 5.977 -9.519 8.128 1.00 0.00 C ATOM 546 CG ASP A 32 5.793 -10.258 6.817 1.00 0.00 C ATOM 547 OD1 ASP A 32 4.672 -10.220 6.267 1.00 0.00 O ATOM 548 OD2 ASP A 32 6.769 -10.874 6.340 1.00 0.00 O ATOM 0 H ASP A 32 7.333 -7.866 6.910 1.00 0.00 H new ATOM 0 HA ASP A 32 4.601 -7.973 7.543 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.020 -9.587 8.437 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.383 -10.005 8.902 1.00 0.00 H new ATOM 553 N LYS A 33 6.437 -6.634 9.815 1.00 0.00 N ATOM 554 CA LYS A 33 6.415 -5.994 11.123 1.00 0.00 C ATOM 555 C LYS A 33 5.159 -5.138 11.265 1.00 0.00 C ATOM 556 O LYS A 33 4.407 -5.278 12.229 1.00 0.00 O ATOM 557 CB LYS A 33 7.665 -5.134 11.319 1.00 0.00 C ATOM 558 CG LYS A 33 8.271 -5.250 12.708 1.00 0.00 C ATOM 559 CD LYS A 33 9.667 -4.649 12.759 1.00 0.00 C ATOM 560 CE LYS A 33 9.635 -3.145 12.542 1.00 0.00 C ATOM 561 NZ LYS A 33 10.905 -2.495 12.968 1.00 0.00 N ATOM 0 H LYS A 33 7.250 -6.404 9.243 1.00 0.00 H new ATOM 0 HA LYS A 33 6.404 -6.768 11.890 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.413 -5.421 10.580 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.412 -4.091 11.128 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.629 -4.744 13.429 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.314 -6.299 13.001 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.124 -4.869 13.724 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.292 -5.114 11.997 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.455 -2.934 11.488 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.803 -2.715 13.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.843 -1.470 12.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.064 -2.674 13.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.697 -2.886 12.418 1.00 0.00 H new ATOM 575 N ASN A 34 4.936 -4.259 10.287 1.00 0.00 N ATOM 576 CA ASN A 34 3.763 -3.382 10.288 1.00 0.00 C ATOM 577 C ASN A 34 3.888 -2.275 9.238 1.00 0.00 C ATOM 578 O ASN A 34 3.391 -1.167 9.438 1.00 0.00 O ATOM 579 CB ASN A 34 3.559 -2.759 11.675 1.00 0.00 C ATOM 580 CG ASN A 34 2.311 -3.276 12.364 1.00 0.00 C ATOM 581 OD1 ASN A 34 1.711 -4.260 11.931 1.00 0.00 O ATOM 582 ND2 ASN A 34 1.912 -2.611 13.442 1.00 0.00 N ATOM 0 H ASN A 34 5.552 -4.135 9.484 1.00 0.00 H new ATOM 0 HA ASN A 34 2.897 -3.995 10.037 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.428 -2.972 12.297 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.494 -1.675 11.577 1.00 0.00 H new ATOM 0 HD21 ASN A 34 1.078 -2.911 13.946 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.440 -1.801 13.766 1.00 0.00 H new ATOM 589 N TRP A 35 4.551 -2.570 8.120 1.00 0.00 N ATOM 590 CA TRP A 35 4.721 -1.578 7.062 1.00 0.00 C ATOM 591 C TRP A 35 5.039 -2.229 5.716 1.00 0.00 C ATOM 592 O TRP A 35 5.346 -3.418 5.643 1.00 0.00 O ATOM 593 CB TRP A 35 5.832 -0.594 7.440 1.00 0.00 C ATOM 594 CG TRP A 35 5.386 0.835 7.432 1.00 0.00 C ATOM 595 CD1 TRP A 35 4.391 1.380 6.671 1.00 0.00 C ATOM 596 CD2 TRP A 35 5.918 1.904 8.222 1.00 0.00 C ATOM 597 NE1 TRP A 35 4.273 2.722 6.939 1.00 0.00 N ATOM 598 CE2 TRP A 35 5.200 3.068 7.888 1.00 0.00 C ATOM 599 CE3 TRP A 35 6.933 1.990 9.180 1.00 0.00 C ATOM 600 CZ2 TRP A 35 5.464 4.301 8.479 1.00 0.00 C ATOM 601 CZ3 TRP A 35 7.194 3.215 9.765 1.00 0.00 C ATOM 602 CH2 TRP A 35 6.462 4.356 9.413 1.00 0.00 C ATOM 0 H TRP A 35 4.974 -3.477 7.926 1.00 0.00 H new ATOM 0 HA TRP A 35 3.777 -1.043 6.957 1.00 0.00 H new ATOM 0 HB2 TRP A 35 6.207 -0.845 8.432 1.00 0.00 H new ATOM 0 HB3 TRP A 35 6.664 -0.712 6.745 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.785 0.835 5.962 1.00 0.00 H new ATOM 0 HE1 TRP A 35 3.605 3.357 6.503 1.00 0.00 H new ATOM 0 HE3 TRP A 35 7.503 1.115 9.458 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 4.901 5.182 8.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 7.976 3.294 10.506 1.00 0.00 H new ATOM 0 HH2 TRP A 35 6.690 5.298 9.889 1.00 0.00 H new ATOM 613 N LEU A 36 4.965 -1.427 4.656 1.00 0.00 N ATOM 614 CA LEU A 36 5.248 -1.893 3.304 1.00 0.00 C ATOM 615 C LEU A 36 5.470 -0.694 2.381 1.00 0.00 C ATOM 616 O LEU A 36 5.071 0.423 2.706 1.00 0.00 O ATOM 617 CB LEU A 36 4.094 -2.755 2.787 1.00 0.00 C ATOM 618 CG LEU A 36 2.908 -1.971 2.226 1.00 0.00 C ATOM 619 CD1 LEU A 36 3.026 -1.843 0.719 1.00 0.00 C ATOM 620 CD2 LEU A 36 1.593 -2.631 2.612 1.00 0.00 C ATOM 0 H LEU A 36 4.708 -0.441 4.711 1.00 0.00 H new ATOM 0 HA LEU A 36 6.152 -2.501 3.320 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.474 -3.417 2.009 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.740 -3.389 3.600 1.00 0.00 H new ATOM 0 HG LEU A 36 2.920 -0.970 2.658 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.174 -1.282 0.334 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.948 -1.319 0.470 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.040 -2.836 0.270 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.763 -2.056 2.202 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.564 -3.645 2.213 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.508 -2.666 3.698 1.00 0.00 H new ATOM 632 N GLU A 37 6.098 -0.922 1.234 1.00 0.00 N ATOM 633 CA GLU A 37 6.353 0.160 0.285 1.00 0.00 C ATOM 634 C GLU A 37 5.436 0.049 -0.927 1.00 0.00 C ATOM 635 O GLU A 37 5.240 -1.036 -1.471 1.00 0.00 O ATOM 636 CB GLU A 37 7.815 0.149 -0.165 1.00 0.00 C ATOM 637 CG GLU A 37 8.164 1.277 -1.122 1.00 0.00 C ATOM 638 CD GLU A 37 9.589 1.768 -0.952 1.00 0.00 C ATOM 639 OE1 GLU A 37 9.989 2.043 0.199 1.00 0.00 O ATOM 640 OE2 GLU A 37 10.305 1.878 -1.970 1.00 0.00 O ATOM 0 H GLU A 37 6.438 -1.837 0.938 1.00 0.00 H new ATOM 0 HA GLU A 37 6.147 1.103 0.791 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.457 0.216 0.713 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.032 -0.805 -0.646 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.021 0.936 -2.147 1.00 0.00 H new ATOM 0 HG3 GLU A 37 7.476 2.108 -0.964 1.00 0.00 H new ATOM 647 N GLY A 38 4.874 1.180 -1.344 1.00 0.00 N ATOM 648 CA GLY A 38 3.981 1.188 -2.488 1.00 0.00 C ATOM 649 C GLY A 38 4.307 2.293 -3.474 1.00 0.00 C ATOM 650 O GLY A 38 4.814 3.347 -3.091 1.00 0.00 O ATOM 0 H GLY A 38 5.021 2.091 -0.910 1.00 0.00 H new ATOM 0 HA2 GLY A 38 4.038 0.225 -2.995 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.954 1.306 -2.142 1.00 0.00 H new ATOM 654 N GLU A 39 4.012 2.050 -4.747 1.00 0.00 N ATOM 655 CA GLU A 39 4.274 3.029 -5.796 1.00 0.00 C ATOM 656 C GLU A 39 3.266 2.879 -6.933 1.00 0.00 C ATOM 657 O GLU A 39 2.845 1.768 -7.256 1.00 0.00 O ATOM 658 CB GLU A 39 5.700 2.864 -6.328 1.00 0.00 C ATOM 659 CG GLU A 39 6.601 4.054 -6.037 1.00 0.00 C ATOM 660 CD GLU A 39 8.026 3.834 -6.505 1.00 0.00 C ATOM 661 OE1 GLU A 39 8.819 3.249 -5.738 1.00 0.00 O ATOM 662 OE2 GLU A 39 8.348 4.246 -7.639 1.00 0.00 O ATOM 0 H GLU A 39 3.591 1.182 -5.077 1.00 0.00 H new ATOM 0 HA GLU A 39 4.170 4.027 -5.371 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.141 1.969 -5.889 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.660 2.704 -7.405 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.195 4.940 -6.525 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.601 4.252 -4.965 1.00 0.00 H new ATOM 669 N HIS A 40 2.879 4.000 -7.534 1.00 0.00 N ATOM 670 CA HIS A 40 1.917 3.981 -8.632 1.00 0.00 C ATOM 671 C HIS A 40 2.152 5.139 -9.597 1.00 0.00 C ATOM 672 O HIS A 40 2.276 6.291 -9.182 1.00 0.00 O ATOM 673 CB HIS A 40 0.489 4.042 -8.087 1.00 0.00 C ATOM 674 CG HIS A 40 -0.512 3.346 -8.955 1.00 0.00 C ATOM 675 ND1 HIS A 40 -1.605 2.670 -8.453 1.00 0.00 N ATOM 676 CD2 HIS A 40 -0.583 3.224 -10.302 1.00 0.00 C ATOM 677 CE1 HIS A 40 -2.303 2.161 -9.453 1.00 0.00 C ATOM 678 NE2 HIS A 40 -1.705 2.484 -10.585 1.00 0.00 N ATOM 0 H HIS A 40 3.215 4.929 -7.281 1.00 0.00 H new ATOM 0 HA HIS A 40 2.055 3.048 -9.179 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.469 3.595 -7.093 1.00 0.00 H new ATOM 0 HB3 HIS A 40 0.196 5.086 -7.974 1.00 0.00 H new ATOM 0 HD2 HIS A 40 0.113 3.632 -11.020 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -3.208 1.580 -9.360 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -2.025 2.226 -11.519 1.00 0.00 H new ATOM 687 N HIS A 41 2.208 4.818 -10.888 1.00 0.00 N ATOM 688 CA HIS A 41 2.420 5.818 -11.935 1.00 0.00 C ATOM 689 C HIS A 41 3.566 6.765 -11.586 1.00 0.00 C ATOM 690 O HIS A 41 3.493 7.966 -11.844 1.00 0.00 O ATOM 691 CB HIS A 41 1.135 6.612 -12.197 1.00 0.00 C ATOM 692 CG HIS A 41 0.566 7.277 -10.981 1.00 0.00 C ATOM 693 ND1 HIS A 41 -0.281 6.814 -10.030 1.00 0.00 N flip ATOM 694 CD2 HIS A 41 0.847 8.583 -10.637 1.00 0.00 C flip ATOM 695 CE1 HIS A 41 -0.492 7.837 -9.140 1.00 0.00 C flip ATOM 696 NE2 HIS A 41 0.200 8.893 -9.527 1.00 0.00 N flip ATOM 0 H HIS A 41 2.109 3.865 -11.237 1.00 0.00 H new ATOM 0 HA HIS A 41 2.694 5.283 -12.844 1.00 0.00 H new ATOM 0 HB2 HIS A 41 1.338 7.372 -12.952 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.385 5.940 -12.615 1.00 0.00 H new ATOM 0 HD2 HIS A 41 1.495 9.248 -11.189 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -1.122 7.787 -8.264 1.00 0.00 H new ATOM 0 HE2 HIS A 41 0.230 9.794 -9.050 1.00 0.00 H new ATOM 705 N GLY A 42 4.628 6.214 -11.005 1.00 0.00 N ATOM 706 CA GLY A 42 5.777 7.023 -10.639 1.00 0.00 C ATOM 707 C GLY A 42 5.641 7.670 -9.272 1.00 0.00 C ATOM 708 O GLY A 42 6.610 8.215 -8.742 1.00 0.00 O ATOM 0 H GLY A 42 4.713 5.222 -10.781 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.671 6.400 -10.652 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.920 7.801 -11.389 1.00 0.00 H new ATOM 712 N ARG A 43 4.444 7.614 -8.697 1.00 0.00 N ATOM 713 CA ARG A 43 4.203 8.203 -7.385 1.00 0.00 C ATOM 714 C ARG A 43 4.579 7.228 -6.276 1.00 0.00 C ATOM 715 O ARG A 43 4.288 6.035 -6.360 1.00 0.00 O ATOM 716 CB ARG A 43 2.737 8.615 -7.245 1.00 0.00 C ATOM 717 CG ARG A 43 2.548 9.991 -6.627 1.00 0.00 C ATOM 718 CD ARG A 43 2.718 9.953 -5.116 1.00 0.00 C ATOM 719 NE ARG A 43 3.001 11.276 -4.564 1.00 0.00 N ATOM 720 CZ ARG A 43 2.071 12.204 -4.348 1.00 0.00 C ATOM 721 NH1 ARG A 43 0.800 11.959 -4.639 1.00 0.00 N ATOM 722 NH2 ARG A 43 2.414 13.379 -3.840 1.00 0.00 N ATOM 0 H ARG A 43 3.628 7.168 -9.117 1.00 0.00 H new ATOM 0 HA ARG A 43 4.829 9.090 -7.293 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.269 8.600 -8.229 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.218 7.877 -6.634 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.269 10.686 -7.058 1.00 0.00 H new ATOM 0 HG3 ARG A 43 1.555 10.368 -6.873 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.812 9.556 -4.659 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.529 9.272 -4.859 1.00 0.00 H new ATOM 0 HE ARG A 43 3.968 11.502 -4.330 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.531 11.056 -5.030 1.00 0.00 H new ATOM 0 HH12 ARG A 43 0.092 12.673 -4.471 1.00 0.00 H new ATOM 0 HH21 ARG A 43 3.390 13.572 -3.615 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.702 14.090 -3.674 1.00 0.00 H new ATOM 736 N LEU A 44 5.226 7.744 -5.237 1.00 0.00 N ATOM 737 CA LEU A 44 5.642 6.919 -4.110 1.00 0.00 C ATOM 738 C LEU A 44 4.641 7.019 -2.964 1.00 0.00 C ATOM 739 O LEU A 44 4.286 8.115 -2.530 1.00 0.00 O ATOM 740 CB LEU A 44 7.034 7.342 -3.631 1.00 0.00 C ATOM 741 CG LEU A 44 7.504 6.680 -2.334 1.00 0.00 C ATOM 742 CD1 LEU A 44 7.739 5.193 -2.548 1.00 0.00 C ATOM 743 CD2 LEU A 44 8.768 7.353 -1.821 1.00 0.00 C ATOM 0 H LEU A 44 5.474 8.730 -5.152 1.00 0.00 H new ATOM 0 HA LEU A 44 5.680 5.882 -4.442 1.00 0.00 H new ATOM 0 HB2 LEU A 44 7.755 7.118 -4.417 1.00 0.00 H new ATOM 0 HB3 LEU A 44 7.040 8.423 -3.492 1.00 0.00 H new ATOM 0 HG LEU A 44 6.722 6.799 -1.584 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.073 4.739 -1.615 1.00 0.00 H new ATOM 0 HD12 LEU A 44 6.811 4.721 -2.870 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.502 5.052 -3.313 1.00 0.00 H new ATOM 0 HD21 LEU A 44 9.089 6.870 -0.898 1.00 0.00 H new ATOM 0 HD22 LEU A 44 9.556 7.266 -2.569 1.00 0.00 H new ATOM 0 HD23 LEU A 44 8.566 8.407 -1.628 1.00 0.00 H new ATOM 755 N GLY A 45 4.191 5.867 -2.478 1.00 0.00 N ATOM 756 CA GLY A 45 3.236 5.844 -1.386 1.00 0.00 C ATOM 757 C GLY A 45 3.436 4.654 -0.469 1.00 0.00 C ATOM 758 O GLY A 45 3.462 3.510 -0.923 1.00 0.00 O ATOM 0 H GLY A 45 4.471 4.948 -2.821 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.327 6.764 -0.808 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.225 5.821 -1.792 1.00 0.00 H new ATOM 762 N ILE A 46 3.584 4.924 0.823 1.00 0.00 N ATOM 763 CA ILE A 46 3.789 3.869 1.806 1.00 0.00 C ATOM 764 C ILE A 46 2.652 3.845 2.826 1.00 0.00 C ATOM 765 O ILE A 46 2.081 4.884 3.159 1.00 0.00 O ATOM 766 CB ILE A 46 5.139 4.062 2.531 1.00 0.00 C ATOM 767 CG1 ILE A 46 6.277 4.079 1.510 1.00 0.00 C ATOM 768 CG2 ILE A 46 5.373 2.975 3.574 1.00 0.00 C ATOM 769 CD1 ILE A 46 7.642 4.274 2.130 1.00 0.00 C ATOM 0 H ILE A 46 3.566 5.866 1.214 1.00 0.00 H new ATOM 0 HA ILE A 46 3.802 2.916 1.277 1.00 0.00 H new ATOM 0 HB ILE A 46 5.112 5.018 3.055 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.270 3.141 0.954 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.096 4.877 0.790 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.332 3.142 4.065 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.575 3.005 4.316 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.379 1.999 3.088 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.400 4.276 1.347 1.00 0.00 H new ATOM 0 HD12 ILE A 46 7.668 5.225 2.662 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.844 3.462 2.829 1.00 0.00 H new ATOM 781 N PHE A 47 2.329 2.652 3.317 1.00 0.00 N ATOM 782 CA PHE A 47 1.261 2.488 4.295 1.00 0.00 C ATOM 783 C PHE A 47 1.432 1.182 5.070 1.00 0.00 C ATOM 784 O PHE A 47 2.104 0.260 4.607 1.00 0.00 O ATOM 785 CB PHE A 47 -0.100 2.506 3.597 1.00 0.00 C ATOM 786 CG PHE A 47 -0.195 1.547 2.445 1.00 0.00 C ATOM 787 CD1 PHE A 47 0.304 1.890 1.198 1.00 0.00 C ATOM 788 CD2 PHE A 47 -0.784 0.303 2.608 1.00 0.00 C ATOM 789 CE1 PHE A 47 0.218 1.010 0.136 1.00 0.00 C ATOM 790 CE2 PHE A 47 -0.873 -0.581 1.550 1.00 0.00 C ATOM 791 CZ PHE A 47 -0.372 -0.228 0.312 1.00 0.00 C ATOM 0 H PHE A 47 2.794 1.783 3.052 1.00 0.00 H new ATOM 0 HA PHE A 47 1.312 3.318 5.000 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -0.876 2.266 4.324 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -0.302 3.515 3.237 1.00 0.00 H new ATOM 0 HD1 PHE A 47 0.765 2.856 1.055 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.178 0.021 3.573 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.611 1.289 -0.830 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -1.334 -1.547 1.691 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.441 -0.917 -0.516 1.00 0.00 H new ATOM 801 N PRO A 48 0.823 1.086 6.266 1.00 0.00 N ATOM 802 CA PRO A 48 0.912 -0.117 7.100 1.00 0.00 C ATOM 803 C PRO A 48 0.183 -1.304 6.480 1.00 0.00 C ATOM 804 O PRO A 48 -0.923 -1.162 5.957 1.00 0.00 O ATOM 805 CB PRO A 48 0.238 0.302 8.409 1.00 0.00 C ATOM 806 CG PRO A 48 -0.674 1.415 8.028 1.00 0.00 C ATOM 807 CD PRO A 48 0.004 2.137 6.897 1.00 0.00 C ATOM 0 HA PRO A 48 1.942 -0.449 7.227 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -0.313 -0.527 8.853 1.00 0.00 H new ATOM 0 HB3 PRO A 48 0.973 0.627 9.146 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -1.647 1.034 7.720 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -0.846 2.084 8.871 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.719 2.558 6.198 1.00 0.00 H new ATOM 0 HD3 PRO A 48 0.617 2.963 7.257 1.00 0.00 H new ATOM 815 N ALA A 49 0.810 -2.474 6.538 1.00 0.00 N ATOM 816 CA ALA A 49 0.222 -3.687 5.980 1.00 0.00 C ATOM 817 C ALA A 49 -1.028 -4.112 6.747 1.00 0.00 C ATOM 818 O ALA A 49 -1.817 -4.923 6.261 1.00 0.00 O ATOM 819 CB ALA A 49 1.246 -4.812 5.975 1.00 0.00 C ATOM 0 H ALA A 49 1.726 -2.608 6.966 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.078 -3.470 4.955 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.796 -5.712 5.556 1.00 0.00 H new ATOM 0 HB2 ALA A 49 2.104 -4.520 5.369 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.573 -5.011 6.996 1.00 0.00 H new ATOM 825 N ASN A 50 -1.206 -3.565 7.946 1.00 0.00 N ATOM 826 CA ASN A 50 -2.361 -3.898 8.773 1.00 0.00 C ATOM 827 C ASN A 50 -3.653 -3.339 8.177 1.00 0.00 C ATOM 828 O ASN A 50 -4.747 -3.773 8.536 1.00 0.00 O ATOM 829 CB ASN A 50 -2.169 -3.362 10.193 1.00 0.00 C ATOM 830 CG ASN A 50 -2.056 -1.850 10.232 1.00 0.00 C ATOM 831 OD1 ASN A 50 -2.408 -1.164 9.273 1.00 0.00 O ATOM 832 ND2 ASN A 50 -1.562 -1.323 11.346 1.00 0.00 N ATOM 0 H ASN A 50 -0.566 -2.890 8.366 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.444 -4.984 8.806 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -3.008 -3.677 10.813 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -1.270 -3.802 10.626 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.462 -0.311 11.431 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -1.283 -1.930 12.117 1.00 0.00 H new ATOM 839 N TYR A 51 -3.523 -2.374 7.270 1.00 0.00 N ATOM 840 CA TYR A 51 -4.687 -1.763 6.637 1.00 0.00 C ATOM 841 C TYR A 51 -4.769 -2.132 5.158 1.00 0.00 C ATOM 842 O TYR A 51 -5.275 -1.360 4.343 1.00 0.00 O ATOM 843 CB TYR A 51 -4.638 -0.242 6.797 1.00 0.00 C ATOM 844 CG TYR A 51 -5.555 0.281 7.880 1.00 0.00 C ATOM 845 CD1 TYR A 51 -6.922 0.041 7.834 1.00 0.00 C ATOM 846 CD2 TYR A 51 -5.053 1.014 8.948 1.00 0.00 C ATOM 847 CE1 TYR A 51 -7.764 0.516 8.822 1.00 0.00 C ATOM 848 CE2 TYR A 51 -5.888 1.492 9.940 1.00 0.00 C ATOM 849 CZ TYR A 51 -7.242 1.241 9.873 1.00 0.00 C ATOM 850 OH TYR A 51 -8.076 1.716 10.858 1.00 0.00 O ATOM 0 H TYR A 51 -2.627 -2.000 6.958 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.579 -2.146 7.132 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -3.615 0.059 7.022 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -4.906 0.224 5.849 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.334 -0.526 7.013 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -3.993 1.214 9.004 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.825 0.321 8.771 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -5.482 2.060 10.764 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.550 2.205 11.525 1.00 0.00 H new ATOM 860 N VAL A 52 -4.274 -3.318 4.817 1.00 0.00 N ATOM 861 CA VAL A 52 -4.298 -3.785 3.436 1.00 0.00 C ATOM 862 C VAL A 52 -4.264 -5.310 3.370 1.00 0.00 C ATOM 863 O VAL A 52 -3.725 -5.968 4.260 1.00 0.00 O ATOM 864 CB VAL A 52 -3.117 -3.214 2.626 1.00 0.00 C ATOM 865 CG1 VAL A 52 -1.790 -3.693 3.196 1.00 0.00 C ATOM 866 CG2 VAL A 52 -3.243 -3.593 1.158 1.00 0.00 C ATOM 0 H VAL A 52 -3.852 -3.972 5.477 1.00 0.00 H new ATOM 0 HA VAL A 52 -5.230 -3.428 2.998 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.144 -2.127 2.702 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -0.971 -3.278 2.609 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.698 -3.363 4.231 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.749 -4.782 3.157 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.401 -3.181 0.602 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.245 -4.679 1.061 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.173 -3.191 0.757 1.00 0.00 H new ATOM 876 N GLU A 53 -4.845 -5.865 2.310 1.00 0.00 N ATOM 877 CA GLU A 53 -4.883 -7.312 2.128 1.00 0.00 C ATOM 878 C GLU A 53 -4.022 -7.734 0.942 1.00 0.00 C ATOM 879 O GLU A 53 -4.184 -7.225 -0.168 1.00 0.00 O ATOM 880 CB GLU A 53 -6.324 -7.783 1.923 1.00 0.00 C ATOM 881 CG GLU A 53 -6.634 -9.106 2.602 1.00 0.00 C ATOM 882 CD GLU A 53 -8.014 -9.629 2.255 1.00 0.00 C ATOM 883 OE1 GLU A 53 -8.499 -9.333 1.143 1.00 0.00 O ATOM 884 OE2 GLU A 53 -8.611 -10.335 3.096 1.00 0.00 O ATOM 0 H GLU A 53 -5.296 -5.334 1.565 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.481 -7.778 3.028 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.004 -7.021 2.303 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.518 -7.878 0.855 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.886 -9.844 2.311 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -6.557 -8.983 3.682 1.00 0.00 H new ATOM 891 N VAL A 54 -3.107 -8.667 1.184 1.00 0.00 N ATOM 892 CA VAL A 54 -2.220 -9.158 0.136 1.00 0.00 C ATOM 893 C VAL A 54 -2.967 -10.062 -0.840 1.00 0.00 C ATOM 894 O VAL A 54 -3.516 -11.093 -0.452 1.00 0.00 O ATOM 895 CB VAL A 54 -1.024 -9.929 0.730 1.00 0.00 C ATOM 896 CG1 VAL A 54 -1.498 -11.165 1.482 1.00 0.00 C ATOM 897 CG2 VAL A 54 -0.035 -10.308 -0.363 1.00 0.00 C ATOM 0 H VAL A 54 -2.960 -9.098 2.097 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.848 -8.285 -0.400 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.515 -9.276 1.439 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -0.638 -11.693 1.892 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.161 -10.865 2.294 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -2.036 -11.823 0.799 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.802 -10.851 0.076 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -0.531 -10.940 -1.100 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.334 -9.405 -0.849 1.00 0.00 H new ATOM 907 N LEU A 55 -2.983 -9.668 -2.110 1.00 0.00 N ATOM 908 CA LEU A 55 -3.661 -10.442 -3.143 1.00 0.00 C ATOM 909 C LEU A 55 -3.315 -9.914 -4.533 1.00 0.00 C ATOM 910 O LEU A 55 -4.113 -9.213 -5.156 1.00 0.00 O ATOM 911 CB LEU A 55 -5.176 -10.401 -2.932 1.00 0.00 C ATOM 912 CG LEU A 55 -5.791 -8.998 -2.927 1.00 0.00 C ATOM 913 CD1 LEU A 55 -6.895 -8.892 -3.968 1.00 0.00 C ATOM 914 CD2 LEU A 55 -6.327 -8.654 -1.545 1.00 0.00 C ATOM 0 H LEU A 55 -2.534 -8.817 -2.448 1.00 0.00 H new ATOM 0 HA LEU A 55 -3.320 -11.475 -3.070 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -5.653 -10.988 -3.717 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.409 -10.887 -1.985 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.010 -8.282 -3.182 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.319 -7.888 -3.948 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.483 -9.093 -4.957 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -7.676 -9.620 -3.746 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.760 -7.654 -1.561 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.093 -9.376 -1.262 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.513 -8.685 -0.821 1.00 0.00 H new ATOM 926 N PRO A 56 -2.116 -10.245 -5.041 1.00 0.00 N ATOM 927 CA PRO A 56 -1.669 -9.800 -6.365 1.00 0.00 C ATOM 928 C PRO A 56 -2.693 -10.103 -7.453 1.00 0.00 C ATOM 929 O PRO A 56 -2.919 -11.262 -7.802 1.00 0.00 O ATOM 930 CB PRO A 56 -0.388 -10.604 -6.597 1.00 0.00 C ATOM 931 CG PRO A 56 0.117 -10.912 -5.230 1.00 0.00 C ATOM 932 CD PRO A 56 -1.102 -11.078 -4.366 1.00 0.00 C ATOM 0 HA PRO A 56 -1.523 -8.721 -6.404 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.589 -11.516 -7.160 1.00 0.00 H new ATOM 0 HB3 PRO A 56 0.341 -10.031 -7.169 1.00 0.00 H new ATOM 0 HG2 PRO A 56 0.720 -11.820 -5.232 1.00 0.00 H new ATOM 0 HG3 PRO A 56 0.752 -10.108 -4.858 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -1.413 -12.121 -4.307 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -0.920 -10.741 -3.345 1.00 0.00 H new ATOM 940 N LEU A 57 -3.310 -9.053 -7.986 1.00 0.00 N ATOM 941 CA LEU A 57 -4.312 -9.205 -9.035 1.00 0.00 C ATOM 942 C LEU A 57 -3.696 -8.972 -10.411 1.00 0.00 C ATOM 943 O LEU A 57 -2.550 -8.538 -10.524 1.00 0.00 O ATOM 944 CB LEU A 57 -5.469 -8.229 -8.809 1.00 0.00 C ATOM 945 CG LEU A 57 -6.199 -8.390 -7.472 1.00 0.00 C ATOM 946 CD1 LEU A 57 -6.384 -7.040 -6.795 1.00 0.00 C ATOM 947 CD2 LEU A 57 -7.543 -9.074 -7.677 1.00 0.00 C ATOM 0 H LEU A 57 -3.134 -8.087 -7.709 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.694 -10.225 -8.995 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.084 -7.211 -8.876 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.191 -8.351 -9.617 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.589 -9.017 -6.822 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -6.904 -7.177 -5.847 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -5.409 -6.588 -6.612 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -6.971 -6.387 -7.440 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -8.048 -9.180 -6.717 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -8.159 -8.473 -8.346 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.387 -10.060 -8.115 1.00 0.00 H new