USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 489 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 0 MET CE :methyl -160:sc=-0.00189 (180deg=-0.257) USER MOD Single : A 0 MET N :NH3+ -167:sc= -0.022 (180deg=-0.197) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -162:sc= 1.26 (180deg=1.15) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= -0.0777 X(o=-0.078,f=-0.18) USER MOD Single : A 13 SER OG : rot 180:sc= -1.25 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.769 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= -0.023 X(o=-0.023,f=-0.19) USER MOD Single : A 29 LYS NZ :NH3+ 136:sc= -1.11 (180deg=-2.38!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -2.4 K(o=-2.4,f=-9.2!) USER MOD Single : A 40 HIS : no HD1:sc= -2.12! X(o=-2.1!,f=-2) USER MOD Single : A 41 HIS : no HD1:sc= 0 X(o=0,f=-0.0056) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 51 TYR OH : rot 85:sc= 0.0505 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 5.668 -6.727 -8.473 1.00 0.00 N ATOM 2 CA MET A 0 5.449 -8.196 -8.408 1.00 0.00 C ATOM 3 C MET A 0 4.309 -8.540 -7.455 1.00 0.00 C ATOM 4 O MET A 0 3.594 -9.522 -7.654 1.00 0.00 O ATOM 5 CB MET A 0 6.746 -8.860 -7.944 1.00 0.00 C ATOM 6 CG MET A 0 6.717 -10.379 -8.028 1.00 0.00 C ATOM 7 SD MET A 0 7.224 -11.172 -6.489 1.00 0.00 S ATOM 8 CE MET A 0 8.881 -10.517 -6.302 1.00 0.00 C ATOM 0 H1 MET A 0 6.286 -6.504 -9.279 1.00 0.00 H new ATOM 0 H2 MET A 0 4.754 -6.245 -8.594 1.00 0.00 H new ATOM 0 H3 MET A 0 6.117 -6.404 -7.592 1.00 0.00 H new ATOM 0 HA MET A 0 5.172 -8.563 -9.396 1.00 0.00 H new ATOM 0 HB2 MET A 0 7.572 -8.487 -8.549 1.00 0.00 H new ATOM 0 HB3 MET A 0 6.947 -8.565 -6.914 1.00 0.00 H new ATOM 0 HG2 MET A 0 5.709 -10.705 -8.285 1.00 0.00 H new ATOM 0 HG3 MET A 0 7.373 -10.707 -8.834 1.00 0.00 H new ATOM 0 HE1 MET A 0 9.451 -11.156 -5.627 1.00 0.00 H new ATOM 0 HE2 MET A 0 9.372 -10.487 -7.275 1.00 0.00 H new ATOM 0 HE3 MET A 0 8.829 -9.509 -5.891 1.00 0.00 H new ATOM 20 N LYS A 1 4.145 -7.723 -6.420 1.00 0.00 N ATOM 21 CA LYS A 1 3.091 -7.936 -5.435 1.00 0.00 C ATOM 22 C LYS A 1 2.004 -6.875 -5.566 1.00 0.00 C ATOM 23 O LYS A 1 2.278 -5.678 -5.490 1.00 0.00 O ATOM 24 CB LYS A 1 3.675 -7.914 -4.020 1.00 0.00 C ATOM 25 CG LYS A 1 3.977 -9.297 -3.465 1.00 0.00 C ATOM 26 CD LYS A 1 5.321 -9.333 -2.757 1.00 0.00 C ATOM 27 CE LYS A 1 5.933 -10.724 -2.789 1.00 0.00 C ATOM 28 NZ LYS A 1 6.368 -11.171 -1.437 1.00 0.00 N ATOM 0 H LYS A 1 4.729 -6.906 -6.241 1.00 0.00 H new ATOM 0 HA LYS A 1 2.645 -8.913 -5.621 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.592 -7.325 -4.023 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.974 -7.410 -3.355 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.191 -9.591 -2.770 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.973 -10.025 -4.277 1.00 0.00 H new ATOM 0 HD2 LYS A 1 6.001 -8.625 -3.230 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.197 -9.013 -1.722 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.206 -11.431 -3.189 1.00 0.00 H new ATOM 0 HE3 LYS A 1 6.788 -10.729 -3.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.780 -12.124 -1.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.080 -10.511 -1.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.548 -11.191 -0.798 1.00 0.00 H new ATOM 42 N ALA A 2 0.768 -7.323 -5.762 1.00 0.00 N ATOM 43 CA ALA A 2 -0.361 -6.412 -5.903 1.00 0.00 C ATOM 44 C ALA A 2 -1.274 -6.480 -4.685 1.00 0.00 C ATOM 45 O ALA A 2 -1.681 -7.562 -4.262 1.00 0.00 O ATOM 46 CB ALA A 2 -1.142 -6.733 -7.168 1.00 0.00 C ATOM 0 H ALA A 2 0.523 -8.311 -5.827 1.00 0.00 H new ATOM 0 HA ALA A 2 0.029 -5.397 -5.977 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.982 -6.045 -7.261 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.490 -6.628 -8.035 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.514 -7.756 -7.116 1.00 0.00 H new ATOM 52 N ALA A 3 -1.593 -5.318 -4.123 1.00 0.00 N ATOM 53 CA ALA A 3 -2.460 -5.252 -2.952 1.00 0.00 C ATOM 54 C ALA A 3 -3.603 -4.266 -3.166 1.00 0.00 C ATOM 55 O ALA A 3 -3.400 -3.166 -3.678 1.00 0.00 O ATOM 56 CB ALA A 3 -1.654 -4.871 -1.719 1.00 0.00 C ATOM 0 H ALA A 3 -1.265 -4.412 -4.458 1.00 0.00 H new ATOM 0 HA ALA A 3 -2.894 -6.240 -2.798 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.314 -4.825 -0.853 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.879 -5.618 -1.546 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.191 -3.897 -1.874 1.00 0.00 H new ATOM 62 N ARG A 4 -4.805 -4.669 -2.768 1.00 0.00 N ATOM 63 CA ARG A 4 -5.983 -3.822 -2.914 1.00 0.00 C ATOM 64 C ARG A 4 -6.441 -3.291 -1.559 1.00 0.00 C ATOM 65 O ARG A 4 -6.867 -4.056 -0.694 1.00 0.00 O ATOM 66 CB ARG A 4 -7.119 -4.602 -3.580 1.00 0.00 C ATOM 67 CG ARG A 4 -8.207 -3.714 -4.162 1.00 0.00 C ATOM 68 CD ARG A 4 -9.336 -4.536 -4.763 1.00 0.00 C ATOM 69 NE ARG A 4 -9.052 -4.931 -6.141 1.00 0.00 N ATOM 70 CZ ARG A 4 -9.862 -5.689 -6.877 1.00 0.00 C ATOM 71 NH1 ARG A 4 -11.006 -6.135 -6.372 1.00 0.00 N ATOM 72 NH2 ARG A 4 -9.529 -6.001 -8.122 1.00 0.00 N ATOM 0 H ARG A 4 -4.989 -5.577 -2.342 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.715 -2.975 -3.545 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.705 -5.223 -4.374 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.564 -5.275 -2.848 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.604 -3.065 -3.382 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.779 -3.067 -4.928 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.498 -5.427 -4.157 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.260 -3.958 -4.734 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.182 -4.607 -6.564 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.268 -5.897 -5.415 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.623 -6.715 -6.941 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.652 -5.660 -8.516 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.150 -6.582 -8.686 1.00 0.00 H new ATOM 86 N LEU A 5 -6.349 -1.977 -1.382 1.00 0.00 N ATOM 87 CA LEU A 5 -6.753 -1.344 -0.131 1.00 0.00 C ATOM 88 C LEU A 5 -8.219 -1.631 0.178 1.00 0.00 C ATOM 89 O LEU A 5 -9.046 -1.733 -0.728 1.00 0.00 O ATOM 90 CB LEU A 5 -6.522 0.167 -0.201 1.00 0.00 C ATOM 91 CG LEU A 5 -6.059 0.811 1.107 1.00 0.00 C ATOM 92 CD1 LEU A 5 -4.551 0.688 1.258 1.00 0.00 C ATOM 93 CD2 LEU A 5 -6.486 2.270 1.161 1.00 0.00 C ATOM 0 H LEU A 5 -5.999 -1.330 -2.088 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.143 -1.762 0.670 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.779 0.370 -0.972 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.448 0.647 -0.517 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.530 0.284 1.937 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.240 1.152 2.194 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.271 -0.365 1.264 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.060 1.189 0.424 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.149 2.713 2.098 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.043 2.810 0.324 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.572 2.334 1.100 1.00 0.00 H new ATOM 105 N LYS A 6 -8.533 -1.758 1.463 1.00 0.00 N ATOM 106 CA LYS A 6 -9.900 -2.032 1.892 1.00 0.00 C ATOM 107 C LYS A 6 -10.416 -0.947 2.838 1.00 0.00 C ATOM 108 O LYS A 6 -11.564 -0.998 3.281 1.00 0.00 O ATOM 109 CB LYS A 6 -9.974 -3.401 2.573 1.00 0.00 C ATOM 110 CG LYS A 6 -10.938 -4.363 1.896 1.00 0.00 C ATOM 111 CD LYS A 6 -12.046 -4.801 2.840 1.00 0.00 C ATOM 112 CE LYS A 6 -13.319 -3.999 2.618 1.00 0.00 C ATOM 113 NZ LYS A 6 -13.518 -2.969 3.674 1.00 0.00 N ATOM 0 H LYS A 6 -7.860 -1.676 2.225 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.535 -2.036 1.006 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.979 -3.846 2.587 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.277 -3.266 3.611 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.374 -3.885 1.019 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.392 -5.238 1.544 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.253 -5.861 2.693 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.715 -4.681 3.872 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -13.278 -3.515 1.642 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -14.175 -4.674 2.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -14.511 -2.659 3.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.282 -3.374 4.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.900 -2.154 3.485 1.00 0.00 H new ATOM 127 N PHE A 7 -9.569 0.032 3.146 1.00 0.00 N ATOM 128 CA PHE A 7 -9.954 1.120 4.039 1.00 0.00 C ATOM 129 C PHE A 7 -9.186 2.395 3.707 1.00 0.00 C ATOM 130 O PHE A 7 -7.957 2.427 3.778 1.00 0.00 O ATOM 131 CB PHE A 7 -9.704 0.727 5.496 1.00 0.00 C ATOM 132 CG PHE A 7 -10.162 -0.663 5.833 1.00 0.00 C ATOM 133 CD1 PHE A 7 -11.452 -0.892 6.284 1.00 0.00 C ATOM 134 CD2 PHE A 7 -9.301 -1.741 5.699 1.00 0.00 C ATOM 135 CE1 PHE A 7 -11.876 -2.170 6.596 1.00 0.00 C ATOM 136 CE2 PHE A 7 -9.719 -3.021 6.010 1.00 0.00 C ATOM 137 CZ PHE A 7 -11.008 -3.236 6.459 1.00 0.00 C ATOM 0 H PHE A 7 -8.615 0.094 2.791 1.00 0.00 H new ATOM 0 HA PHE A 7 -11.018 1.310 3.899 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.638 0.810 5.708 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -10.215 1.436 6.147 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -12.134 -0.062 6.393 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.293 -1.579 5.348 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -12.884 -2.335 6.946 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.039 -3.853 5.902 1.00 0.00 H new ATOM 0 HZ PHE A 7 -11.336 -4.236 6.702 1.00 0.00 H new ATOM 147 N ASP A 8 -9.917 3.445 3.345 1.00 0.00 N ATOM 148 CA ASP A 8 -9.304 4.724 3.004 1.00 0.00 C ATOM 149 C ASP A 8 -8.422 5.227 4.143 1.00 0.00 C ATOM 150 O ASP A 8 -8.882 5.383 5.274 1.00 0.00 O ATOM 151 CB ASP A 8 -10.382 5.761 2.684 1.00 0.00 C ATOM 152 CG ASP A 8 -11.361 5.949 3.827 1.00 0.00 C ATOM 153 OD1 ASP A 8 -11.035 6.702 4.769 1.00 0.00 O ATOM 154 OD2 ASP A 8 -12.452 5.344 3.780 1.00 0.00 O ATOM 0 H ASP A 8 -10.935 3.435 3.280 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.679 4.575 2.123 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.908 6.715 2.455 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.925 5.452 1.791 1.00 0.00 H new ATOM 159 N PHE A 9 -7.153 5.476 3.837 1.00 0.00 N ATOM 160 CA PHE A 9 -6.206 5.959 4.837 1.00 0.00 C ATOM 161 C PHE A 9 -5.654 7.327 4.452 1.00 0.00 C ATOM 162 O PHE A 9 -5.446 7.616 3.274 1.00 0.00 O ATOM 163 CB PHE A 9 -5.057 4.963 5.003 1.00 0.00 C ATOM 164 CG PHE A 9 -4.262 5.170 6.261 1.00 0.00 C ATOM 165 CD1 PHE A 9 -4.900 5.380 7.472 1.00 0.00 C ATOM 166 CD2 PHE A 9 -2.877 5.154 6.230 1.00 0.00 C ATOM 167 CE1 PHE A 9 -4.172 5.570 8.631 1.00 0.00 C ATOM 168 CE2 PHE A 9 -2.143 5.344 7.386 1.00 0.00 C ATOM 169 CZ PHE A 9 -2.791 5.553 8.588 1.00 0.00 C ATOM 0 H PHE A 9 -6.756 5.352 2.906 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.736 6.056 5.784 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.461 3.951 5.000 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.391 5.043 4.144 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.979 5.395 7.511 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.365 4.991 5.293 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.682 5.732 9.569 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.064 5.329 7.349 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.219 5.703 9.492 1.00 0.00 H new ATOM 179 N GLN A 10 -5.418 8.166 5.455 1.00 0.00 N ATOM 180 CA GLN A 10 -4.887 9.504 5.224 1.00 0.00 C ATOM 181 C GLN A 10 -3.404 9.567 5.572 1.00 0.00 C ATOM 182 O GLN A 10 -2.981 9.083 6.622 1.00 0.00 O ATOM 183 CB GLN A 10 -5.662 10.532 6.050 1.00 0.00 C ATOM 184 CG GLN A 10 -5.522 10.337 7.550 1.00 0.00 C ATOM 185 CD GLN A 10 -6.430 11.254 8.345 1.00 0.00 C ATOM 186 OE1 GLN A 10 -6.153 12.445 8.492 1.00 0.00 O ATOM 187 NE2 GLN A 10 -7.522 10.703 8.862 1.00 0.00 N ATOM 0 H GLN A 10 -5.586 7.943 6.436 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.003 9.737 4.166 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.316 11.532 5.788 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.717 10.480 5.782 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.749 9.301 7.801 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.487 10.516 7.841 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.712 9.712 8.715 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.171 11.271 9.406 1.00 0.00 H new ATOM 196 N ALA A 11 -2.618 10.165 4.684 1.00 0.00 N ATOM 197 CA ALA A 11 -1.181 10.291 4.896 1.00 0.00 C ATOM 198 C ALA A 11 -0.878 11.050 6.183 1.00 0.00 C ATOM 199 O ALA A 11 -0.997 12.274 6.236 1.00 0.00 O ATOM 200 CB ALA A 11 -0.531 10.983 3.708 1.00 0.00 C ATOM 0 H ALA A 11 -2.952 10.570 3.810 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.765 9.288 4.991 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.542 11.070 3.880 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.707 10.398 2.805 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.961 11.977 3.586 1.00 0.00 H new ATOM 206 N GLN A 12 -0.486 10.315 7.218 1.00 0.00 N ATOM 207 CA GLN A 12 -0.165 10.914 8.505 1.00 0.00 C ATOM 208 C GLN A 12 1.158 11.667 8.432 1.00 0.00 C ATOM 209 O GLN A 12 1.323 12.717 9.054 1.00 0.00 O ATOM 210 CB GLN A 12 -0.091 9.838 9.591 1.00 0.00 C ATOM 211 CG GLN A 12 -1.042 8.672 9.371 1.00 0.00 C ATOM 212 CD GLN A 12 -1.252 7.846 10.624 1.00 0.00 C ATOM 213 OE1 GLN A 12 -0.556 6.856 10.853 1.00 0.00 O ATOM 214 NE2 GLN A 12 -2.215 8.249 11.444 1.00 0.00 N ATOM 0 H GLN A 12 -0.383 9.301 7.189 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.956 11.620 8.758 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.929 9.457 9.642 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.309 10.295 10.556 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.003 9.052 9.026 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.650 8.032 8.580 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.767 9.075 11.215 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.402 7.732 12.303 1.00 0.00 H new ATOM 223 N SER A 13 2.098 11.123 7.667 1.00 0.00 N ATOM 224 CA SER A 13 3.409 11.740 7.508 1.00 0.00 C ATOM 225 C SER A 13 3.663 12.113 6.050 1.00 0.00 C ATOM 226 O SER A 13 3.073 11.530 5.140 1.00 0.00 O ATOM 227 CB SER A 13 4.505 10.795 8.004 1.00 0.00 C ATOM 228 OG SER A 13 5.585 11.519 8.570 1.00 0.00 O ATOM 0 H SER A 13 1.976 10.254 7.147 1.00 0.00 H new ATOM 0 HA SER A 13 3.428 12.652 8.105 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.092 10.112 8.746 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.866 10.185 7.176 1.00 0.00 H new ATOM 0 HG SER A 13 6.271 10.893 8.881 1.00 0.00 H new ATOM 234 N PRO A 14 4.547 13.095 5.809 1.00 0.00 N ATOM 235 CA PRO A 14 4.878 13.547 4.453 1.00 0.00 C ATOM 236 C PRO A 14 5.353 12.405 3.562 1.00 0.00 C ATOM 237 O PRO A 14 5.194 12.449 2.342 1.00 0.00 O ATOM 238 CB PRO A 14 6.008 14.557 4.675 1.00 0.00 C ATOM 239 CG PRO A 14 5.834 15.021 6.080 1.00 0.00 C ATOM 240 CD PRO A 14 5.292 13.843 6.838 1.00 0.00 C ATOM 0 HA PRO A 14 4.011 13.966 3.943 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.985 14.096 4.529 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.939 15.388 3.973 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.782 15.354 6.502 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.148 15.867 6.130 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.090 13.242 7.274 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.644 14.155 7.657 1.00 0.00 H new ATOM 248 N LYS A 15 5.935 11.381 4.179 1.00 0.00 N ATOM 249 CA LYS A 15 6.430 10.227 3.438 1.00 0.00 C ATOM 250 C LYS A 15 5.286 9.293 3.056 1.00 0.00 C ATOM 251 O LYS A 15 5.353 8.597 2.044 1.00 0.00 O ATOM 252 CB LYS A 15 7.468 9.469 4.267 1.00 0.00 C ATOM 253 CG LYS A 15 8.393 8.598 3.433 1.00 0.00 C ATOM 254 CD LYS A 15 9.249 9.433 2.492 1.00 0.00 C ATOM 255 CE LYS A 15 9.007 9.062 1.037 1.00 0.00 C ATOM 256 NZ LYS A 15 9.794 9.918 0.107 1.00 0.00 N ATOM 0 H LYS A 15 6.075 11.327 5.188 1.00 0.00 H new ATOM 0 HA LYS A 15 6.900 10.589 2.523 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.066 10.186 4.829 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.953 8.844 4.996 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.037 8.015 4.091 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.802 7.888 2.855 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.028 10.490 2.640 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.302 9.290 2.734 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.272 8.016 0.880 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.945 9.159 0.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.601 9.633 -0.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.523 10.913 0.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.808 9.806 0.307 1.00 0.00 H new ATOM 270 N GLU A 16 4.236 9.286 3.871 1.00 0.00 N ATOM 271 CA GLU A 16 3.076 8.440 3.616 1.00 0.00 C ATOM 272 C GLU A 16 2.213 9.029 2.506 1.00 0.00 C ATOM 273 O GLU A 16 2.300 10.220 2.205 1.00 0.00 O ATOM 274 CB GLU A 16 2.246 8.275 4.890 1.00 0.00 C ATOM 275 CG GLU A 16 2.645 7.069 5.724 1.00 0.00 C ATOM 276 CD GLU A 16 1.454 6.380 6.360 1.00 0.00 C ATOM 277 OE1 GLU A 16 0.546 5.955 5.615 1.00 0.00 O ATOM 278 OE2 GLU A 16 1.428 6.267 7.604 1.00 0.00 O ATOM 0 H GLU A 16 4.165 9.857 4.713 1.00 0.00 H new ATOM 0 HA GLU A 16 3.433 7.461 3.297 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.345 9.175 5.497 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.194 8.187 4.619 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.178 6.357 5.094 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.337 7.385 6.505 1.00 0.00 H new ATOM 285 N LEU A 17 1.382 8.189 1.898 1.00 0.00 N ATOM 286 CA LEU A 17 0.505 8.633 0.819 1.00 0.00 C ATOM 287 C LEU A 17 -0.957 8.355 1.149 1.00 0.00 C ATOM 288 O LEU A 17 -1.300 7.281 1.643 1.00 0.00 O ATOM 289 CB LEU A 17 0.885 7.945 -0.493 1.00 0.00 C ATOM 290 CG LEU A 17 0.342 8.615 -1.756 1.00 0.00 C ATOM 291 CD1 LEU A 17 1.181 9.831 -2.116 1.00 0.00 C ATOM 292 CD2 LEU A 17 0.308 7.625 -2.911 1.00 0.00 C ATOM 0 H LEU A 17 1.297 7.200 2.133 1.00 0.00 H new ATOM 0 HA LEU A 17 0.631 9.710 0.706 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.972 7.902 -0.562 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.527 6.916 -0.463 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.677 8.948 -1.560 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.781 10.296 -3.017 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.154 10.548 -1.295 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.211 9.523 -2.294 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.081 8.118 -3.802 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.316 7.262 -3.109 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.336 6.785 -2.651 1.00 0.00 H new ATOM 304 N THR A 18 -1.814 9.333 0.875 1.00 0.00 N ATOM 305 CA THR A 18 -3.241 9.198 1.143 1.00 0.00 C ATOM 306 C THR A 18 -3.952 8.513 -0.019 1.00 0.00 C ATOM 307 O THR A 18 -3.889 8.976 -1.158 1.00 0.00 O ATOM 308 CB THR A 18 -3.865 10.572 1.394 1.00 0.00 C ATOM 309 OG1 THR A 18 -3.151 11.271 2.398 1.00 0.00 O ATOM 310 CG2 THR A 18 -5.314 10.501 1.825 1.00 0.00 C ATOM 0 H THR A 18 -1.545 10.228 0.467 1.00 0.00 H new ATOM 0 HA THR A 18 -3.360 8.581 2.034 1.00 0.00 H new ATOM 0 HB THR A 18 -3.813 11.093 0.438 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.564 12.148 2.543 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.695 11.509 1.986 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.901 10.011 1.048 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.391 9.932 2.751 1.00 0.00 H new ATOM 318 N LEU A 19 -4.629 7.408 0.276 1.00 0.00 N ATOM 319 CA LEU A 19 -5.354 6.659 -0.744 1.00 0.00 C ATOM 320 C LEU A 19 -6.650 6.087 -0.179 1.00 0.00 C ATOM 321 O LEU A 19 -6.676 5.566 0.936 1.00 0.00 O ATOM 322 CB LEU A 19 -4.481 5.529 -1.295 1.00 0.00 C ATOM 323 CG LEU A 19 -4.153 4.419 -0.295 1.00 0.00 C ATOM 324 CD1 LEU A 19 -3.462 3.259 -0.995 1.00 0.00 C ATOM 325 CD2 LEU A 19 -3.284 4.958 0.832 1.00 0.00 C ATOM 0 H LEU A 19 -4.691 7.011 1.214 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.603 7.344 -1.555 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.986 5.086 -2.154 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.547 5.957 -1.660 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.086 4.054 0.135 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.236 2.478 -0.269 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.118 2.857 -1.767 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.536 3.609 -1.452 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.060 4.155 1.535 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.354 5.349 0.419 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.815 5.756 1.351 1.00 0.00 H new ATOM 337 N GLN A 20 -7.724 6.189 -0.955 1.00 0.00 N ATOM 338 CA GLN A 20 -9.024 5.683 -0.531 1.00 0.00 C ATOM 339 C GLN A 20 -9.155 4.193 -0.832 1.00 0.00 C ATOM 340 O GLN A 20 -8.372 3.632 -1.598 1.00 0.00 O ATOM 341 CB GLN A 20 -10.148 6.456 -1.223 1.00 0.00 C ATOM 342 CG GLN A 20 -11.323 6.768 -0.310 1.00 0.00 C ATOM 343 CD GLN A 20 -12.219 7.858 -0.865 1.00 0.00 C ATOM 344 OE1 GLN A 20 -13.189 7.580 -1.570 1.00 0.00 O ATOM 345 NE2 GLN A 20 -11.898 9.107 -0.548 1.00 0.00 N ATOM 0 H GLN A 20 -7.720 6.617 -1.881 1.00 0.00 H new ATOM 0 HA GLN A 20 -9.105 5.825 0.547 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.747 7.390 -1.617 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.504 5.878 -2.075 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.910 5.863 -0.158 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.948 7.073 0.667 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -11.085 9.291 0.040 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.465 9.882 -0.892 1.00 0.00 H new ATOM 354 N LYS A 21 -10.151 3.559 -0.222 1.00 0.00 N ATOM 355 CA LYS A 21 -10.389 2.134 -0.420 1.00 0.00 C ATOM 356 C LYS A 21 -10.650 1.822 -1.891 1.00 0.00 C ATOM 357 O LYS A 21 -11.267 2.614 -2.603 1.00 0.00 O ATOM 358 CB LYS A 21 -11.576 1.673 0.427 1.00 0.00 C ATOM 359 CG LYS A 21 -11.838 0.178 0.346 1.00 0.00 C ATOM 360 CD LYS A 21 -12.861 -0.151 -0.730 1.00 0.00 C ATOM 361 CE LYS A 21 -13.811 -1.249 -0.278 1.00 0.00 C ATOM 362 NZ LYS A 21 -14.144 -2.186 -1.385 1.00 0.00 N ATOM 0 H LYS A 21 -10.807 4.011 0.415 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.494 1.596 -0.107 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.397 1.946 1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.470 2.208 0.106 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.905 -0.345 0.135 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.194 -0.183 1.311 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.430 0.745 -0.978 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.347 -0.464 -1.639 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.359 -1.804 0.544 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.727 -0.801 0.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.794 -2.919 -1.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.599 -1.661 -2.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.273 -2.634 -1.735 1.00 0.00 H new ATOM 376 N GLY A 22 -10.177 0.663 -2.338 1.00 0.00 N ATOM 377 CA GLY A 22 -10.372 0.266 -3.720 1.00 0.00 C ATOM 378 C GLY A 22 -9.183 0.599 -4.605 1.00 0.00 C ATOM 379 O GLY A 22 -9.158 0.232 -5.780 1.00 0.00 O ATOM 0 H GLY A 22 -9.662 -0.008 -1.768 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.560 -0.807 -3.761 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.260 0.761 -4.113 1.00 0.00 H new ATOM 383 N ASP A 23 -8.198 1.297 -4.047 1.00 0.00 N ATOM 384 CA ASP A 23 -7.010 1.674 -4.804 1.00 0.00 C ATOM 385 C ASP A 23 -5.954 0.575 -4.752 1.00 0.00 C ATOM 386 O ASP A 23 -5.634 0.058 -3.682 1.00 0.00 O ATOM 387 CB ASP A 23 -6.429 2.982 -4.263 1.00 0.00 C ATOM 388 CG ASP A 23 -6.975 4.198 -4.986 1.00 0.00 C ATOM 389 OD1 ASP A 23 -8.143 4.153 -5.425 1.00 0.00 O ATOM 390 OD2 ASP A 23 -6.234 5.196 -5.112 1.00 0.00 O ATOM 0 H ASP A 23 -8.199 1.612 -3.077 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.305 1.817 -5.844 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.653 3.064 -3.199 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.343 2.962 -4.360 1.00 0.00 H new ATOM 395 N ILE A 24 -5.416 0.224 -5.916 1.00 0.00 N ATOM 396 CA ILE A 24 -4.394 -0.811 -6.005 1.00 0.00 C ATOM 397 C ILE A 24 -3.056 -0.220 -6.438 1.00 0.00 C ATOM 398 O ILE A 24 -3.005 0.672 -7.285 1.00 0.00 O ATOM 399 CB ILE A 24 -4.809 -1.926 -6.991 1.00 0.00 C ATOM 400 CG1 ILE A 24 -3.809 -3.091 -6.943 1.00 0.00 C ATOM 401 CG2 ILE A 24 -4.947 -1.376 -8.406 1.00 0.00 C ATOM 402 CD1 ILE A 24 -2.509 -2.831 -7.681 1.00 0.00 C ATOM 0 H ILE A 24 -5.672 0.642 -6.811 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.287 -1.245 -5.011 1.00 0.00 H new ATOM 0 HB ILE A 24 -5.784 -2.307 -6.687 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.582 -3.317 -5.901 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.282 -3.978 -7.366 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.240 -2.180 -9.082 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.707 -0.595 -8.420 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.993 -0.960 -8.729 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.862 -3.704 -7.596 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.720 -2.636 -8.733 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.010 -1.966 -7.245 1.00 0.00 H new ATOM 414 N VAL A 25 -1.975 -0.718 -5.847 1.00 0.00 N ATOM 415 CA VAL A 25 -0.639 -0.234 -6.171 1.00 0.00 C ATOM 416 C VAL A 25 0.366 -1.380 -6.239 1.00 0.00 C ATOM 417 O VAL A 25 0.132 -2.460 -5.692 1.00 0.00 O ATOM 418 CB VAL A 25 -0.152 0.798 -5.137 1.00 0.00 C ATOM 419 CG1 VAL A 25 -1.043 2.030 -5.155 1.00 0.00 C ATOM 420 CG2 VAL A 25 -0.107 0.184 -3.745 1.00 0.00 C ATOM 0 H VAL A 25 -1.998 -1.455 -5.142 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.706 0.242 -7.149 1.00 0.00 H new ATOM 0 HB VAL A 25 0.859 1.103 -5.405 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.685 2.749 -4.418 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.018 2.483 -6.146 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.066 1.743 -4.913 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.240 0.930 -3.029 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.105 -0.153 -3.463 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.576 -0.665 -3.744 1.00 0.00 H new ATOM 430 N TYR A 26 1.486 -1.134 -6.911 1.00 0.00 N ATOM 431 CA TYR A 26 2.534 -2.138 -7.050 1.00 0.00 C ATOM 432 C TYR A 26 3.521 -2.046 -5.892 1.00 0.00 C ATOM 433 O TYR A 26 4.257 -1.068 -5.766 1.00 0.00 O ATOM 434 CB TYR A 26 3.268 -1.957 -8.380 1.00 0.00 C ATOM 435 CG TYR A 26 2.343 -1.880 -9.573 1.00 0.00 C ATOM 436 CD1 TYR A 26 1.382 -2.857 -9.795 1.00 0.00 C ATOM 437 CD2 TYR A 26 2.430 -0.828 -10.477 1.00 0.00 C ATOM 438 CE1 TYR A 26 0.533 -2.790 -10.883 1.00 0.00 C ATOM 439 CE2 TYR A 26 1.585 -0.753 -11.568 1.00 0.00 C ATOM 440 CZ TYR A 26 0.638 -1.736 -11.766 1.00 0.00 C ATOM 441 OH TYR A 26 -0.205 -1.665 -12.851 1.00 0.00 O ATOM 0 H TYR A 26 1.691 -0.246 -7.369 1.00 0.00 H new ATOM 0 HA TYR A 26 2.070 -3.124 -7.034 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.866 -1.047 -8.335 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.960 -2.787 -8.520 1.00 0.00 H new ATOM 0 HD1 TYR A 26 1.297 -3.684 -9.105 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.170 -0.056 -10.324 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -0.209 -3.559 -11.041 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.666 0.071 -12.262 1.00 0.00 H new ATOM 0 HH TYR A 26 -0.000 -0.861 -13.372 1.00 0.00 H new ATOM 451 N ILE A 27 3.521 -3.066 -5.042 1.00 0.00 N ATOM 452 CA ILE A 27 4.407 -3.098 -3.885 1.00 0.00 C ATOM 453 C ILE A 27 5.809 -3.567 -4.259 1.00 0.00 C ATOM 454 O ILE A 27 5.977 -4.497 -5.049 1.00 0.00 O ATOM 455 CB ILE A 27 3.851 -4.019 -2.781 1.00 0.00 C ATOM 456 CG1 ILE A 27 2.354 -3.768 -2.571 1.00 0.00 C ATOM 457 CG2 ILE A 27 4.619 -3.811 -1.485 1.00 0.00 C ATOM 458 CD1 ILE A 27 1.989 -2.302 -2.463 1.00 0.00 C ATOM 0 H ILE A 27 2.917 -3.883 -5.133 1.00 0.00 H new ATOM 0 HA ILE A 27 4.464 -2.076 -3.511 1.00 0.00 H new ATOM 0 HB ILE A 27 3.979 -5.055 -3.096 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.801 -4.210 -3.400 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.033 -4.280 -1.664 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.216 -4.468 -0.714 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.672 -4.043 -1.645 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.520 -2.773 -1.166 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.913 -2.205 -2.316 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.513 -1.858 -1.617 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.278 -1.787 -3.379 1.00 0.00 H new ATOM 470 N HIS A 28 6.814 -2.922 -3.673 1.00 0.00 N ATOM 471 CA HIS A 28 8.206 -3.273 -3.927 1.00 0.00 C ATOM 472 C HIS A 28 8.756 -4.119 -2.782 1.00 0.00 C ATOM 473 O HIS A 28 9.431 -5.124 -3.003 1.00 0.00 O ATOM 474 CB HIS A 28 9.051 -2.008 -4.102 1.00 0.00 C ATOM 475 CG HIS A 28 9.717 -1.915 -5.439 1.00 0.00 C ATOM 476 ND1 HIS A 28 10.444 -2.948 -5.992 1.00 0.00 N ATOM 477 CD2 HIS A 28 9.763 -0.903 -6.338 1.00 0.00 C ATOM 478 CE1 HIS A 28 10.909 -2.576 -7.171 1.00 0.00 C ATOM 479 NE2 HIS A 28 10.510 -1.340 -7.404 1.00 0.00 N ATOM 0 H HIS A 28 6.688 -2.151 -3.017 1.00 0.00 H new ATOM 0 HA HIS A 28 8.254 -3.855 -4.847 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.416 -1.134 -3.960 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.813 -1.979 -3.323 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.299 0.067 -6.236 1.00 0.00 H new ATOM 0 HE1 HIS A 28 11.513 -3.180 -7.832 1.00 0.00 H new ATOM 0 HE2 HIS A 28 10.722 -0.797 -8.241 1.00 0.00 H new ATOM 488 N LYS A 29 8.447 -3.704 -1.557 1.00 0.00 N ATOM 489 CA LYS A 29 8.889 -4.418 -0.365 1.00 0.00 C ATOM 490 C LYS A 29 7.721 -4.612 0.594 1.00 0.00 C ATOM 491 O LYS A 29 6.834 -3.764 0.679 1.00 0.00 O ATOM 492 CB LYS A 29 10.017 -3.655 0.332 1.00 0.00 C ATOM 493 CG LYS A 29 9.615 -2.261 0.783 1.00 0.00 C ATOM 494 CD LYS A 29 10.116 -1.958 2.186 1.00 0.00 C ATOM 495 CE LYS A 29 9.266 -0.895 2.863 1.00 0.00 C ATOM 496 NZ LYS A 29 9.769 0.479 2.584 1.00 0.00 N ATOM 0 H LYS A 29 7.889 -2.872 -1.364 1.00 0.00 H new ATOM 0 HA LYS A 29 9.266 -5.395 -0.668 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.351 -4.227 1.198 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.867 -3.578 -0.346 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.015 -1.524 0.087 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.529 -2.169 0.756 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.104 -2.870 2.783 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.152 -1.622 2.139 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.235 -0.981 2.519 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.258 -1.067 3.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.968 1.103 2.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.267 0.843 3.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.424 0.452 1.777 1.00 0.00 H new ATOM 510 N GLU A 30 7.717 -5.732 1.306 1.00 0.00 N ATOM 511 CA GLU A 30 6.643 -6.028 2.248 1.00 0.00 C ATOM 512 C GLU A 30 7.150 -6.066 3.683 1.00 0.00 C ATOM 513 O GLU A 30 7.977 -6.904 4.043 1.00 0.00 O ATOM 514 CB GLU A 30 5.979 -7.358 1.893 1.00 0.00 C ATOM 515 CG GLU A 30 4.644 -7.200 1.184 1.00 0.00 C ATOM 516 CD GLU A 30 3.477 -7.128 2.150 1.00 0.00 C ATOM 517 OE1 GLU A 30 3.449 -7.931 3.107 1.00 0.00 O ATOM 518 OE2 GLU A 30 2.592 -6.271 1.950 1.00 0.00 O ATOM 0 H GLU A 30 8.441 -6.448 1.250 1.00 0.00 H new ATOM 0 HA GLU A 30 5.908 -5.226 2.173 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.653 -7.933 1.258 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.831 -7.936 2.805 1.00 0.00 H new ATOM 0 HG2 GLU A 30 4.664 -6.296 0.576 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.497 -8.038 0.503 1.00 0.00 H new ATOM 525 N VAL A 31 6.630 -5.160 4.501 1.00 0.00 N ATOM 526 CA VAL A 31 7.005 -5.091 5.906 1.00 0.00 C ATOM 527 C VAL A 31 5.825 -5.465 6.784 1.00 0.00 C ATOM 528 O VAL A 31 5.021 -4.620 7.169 1.00 0.00 O ATOM 529 CB VAL A 31 7.479 -3.694 6.314 1.00 0.00 C ATOM 530 CG1 VAL A 31 8.344 -3.768 7.563 1.00 0.00 C ATOM 531 CG2 VAL A 31 8.229 -3.015 5.177 1.00 0.00 C ATOM 0 H VAL A 31 5.945 -4.461 4.214 1.00 0.00 H new ATOM 0 HA VAL A 31 7.828 -5.793 6.042 1.00 0.00 H new ATOM 0 HB VAL A 31 6.599 -3.091 6.539 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.672 -2.766 7.838 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.766 -4.198 8.381 1.00 0.00 H new ATOM 0 HG13 VAL A 31 9.215 -4.393 7.366 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.554 -2.024 5.496 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.100 -3.613 4.907 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.572 -2.921 4.313 1.00 0.00 H new ATOM 541 N ASP A 32 5.734 -6.739 7.082 1.00 0.00 N ATOM 542 CA ASP A 32 4.656 -7.270 7.910 1.00 0.00 C ATOM 543 C ASP A 32 4.707 -6.686 9.318 1.00 0.00 C ATOM 544 O ASP A 32 3.671 -6.424 9.930 1.00 0.00 O ATOM 545 CB ASP A 32 4.741 -8.796 7.977 1.00 0.00 C ATOM 546 CG ASP A 32 3.975 -9.467 6.854 1.00 0.00 C ATOM 547 OD1 ASP A 32 4.265 -9.170 5.677 1.00 0.00 O ATOM 548 OD2 ASP A 32 3.085 -10.291 7.153 1.00 0.00 O ATOM 0 H ASP A 32 6.399 -7.443 6.762 1.00 0.00 H new ATOM 0 HA ASP A 32 3.709 -6.983 7.453 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.786 -9.101 7.933 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.349 -9.137 8.935 1.00 0.00 H new ATOM 553 N LYS A 33 5.917 -6.479 9.824 1.00 0.00 N ATOM 554 CA LYS A 33 6.101 -5.920 11.158 1.00 0.00 C ATOM 555 C LYS A 33 5.835 -4.416 11.158 1.00 0.00 C ATOM 556 O LYS A 33 5.579 -3.821 12.205 1.00 0.00 O ATOM 557 CB LYS A 33 7.520 -6.202 11.662 1.00 0.00 C ATOM 558 CG LYS A 33 7.559 -6.938 12.991 1.00 0.00 C ATOM 559 CD LYS A 33 8.813 -6.597 13.780 1.00 0.00 C ATOM 560 CE LYS A 33 10.003 -7.426 13.322 1.00 0.00 C ATOM 561 NZ LYS A 33 10.911 -6.650 12.433 1.00 0.00 N ATOM 0 H LYS A 33 6.785 -6.690 9.331 1.00 0.00 H new ATOM 0 HA LYS A 33 5.386 -6.397 11.828 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.052 -6.791 10.914 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.055 -5.258 11.763 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.677 -6.679 13.577 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.520 -8.013 12.814 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.040 -5.537 13.664 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.635 -6.770 14.841 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.558 -7.775 14.192 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.647 -8.311 12.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.709 -7.250 12.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.388 -6.338 11.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.271 -5.819 12.944 1.00 0.00 H new ATOM 575 N ASN A 34 5.901 -3.808 9.977 1.00 0.00 N ATOM 576 CA ASN A 34 5.673 -2.374 9.838 1.00 0.00 C ATOM 577 C ASN A 34 4.883 -2.073 8.564 1.00 0.00 C ATOM 578 O ASN A 34 3.926 -2.775 8.238 1.00 0.00 O ATOM 579 CB ASN A 34 7.010 -1.624 9.839 1.00 0.00 C ATOM 580 CG ASN A 34 8.043 -2.261 10.752 1.00 0.00 C ATOM 581 OD1 ASN A 34 8.456 -3.401 10.541 1.00 0.00 O ATOM 582 ND2 ASN A 34 8.463 -1.524 11.774 1.00 0.00 N ATOM 0 H ASN A 34 6.111 -4.287 9.101 1.00 0.00 H new ATOM 0 HA ASN A 34 5.083 -2.032 10.688 1.00 0.00 H new ATOM 0 HB2 ASN A 34 7.402 -1.589 8.823 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.843 -0.593 10.151 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.156 -1.899 12.422 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.093 -0.583 11.910 1.00 0.00 H new ATOM 589 N TRP A 35 5.273 -1.019 7.857 1.00 0.00 N ATOM 590 CA TRP A 35 4.591 -0.622 6.630 1.00 0.00 C ATOM 591 C TRP A 35 5.373 -1.033 5.387 1.00 0.00 C ATOM 592 O TRP A 35 6.584 -0.836 5.305 1.00 0.00 O ATOM 593 CB TRP A 35 4.362 0.891 6.611 1.00 0.00 C ATOM 594 CG TRP A 35 5.409 1.673 7.345 1.00 0.00 C ATOM 595 CD1 TRP A 35 6.481 2.322 6.802 1.00 0.00 C ATOM 596 CD2 TRP A 35 5.487 1.884 8.760 1.00 0.00 C ATOM 597 NE1 TRP A 35 7.219 2.924 7.792 1.00 0.00 N ATOM 598 CE2 TRP A 35 6.629 2.669 9.003 1.00 0.00 C ATOM 599 CE3 TRP A 35 4.700 1.485 9.844 1.00 0.00 C ATOM 600 CZ2 TRP A 35 7.003 3.063 10.285 1.00 0.00 C ATOM 601 CZ3 TRP A 35 5.072 1.877 11.117 1.00 0.00 C ATOM 602 CH2 TRP A 35 6.215 2.659 11.328 1.00 0.00 C ATOM 0 H TRP A 35 6.060 -0.422 8.113 1.00 0.00 H new ATOM 0 HA TRP A 35 3.631 -1.138 6.614 1.00 0.00 H new ATOM 0 HB2 TRP A 35 4.328 1.230 5.576 1.00 0.00 H new ATOM 0 HB3 TRP A 35 3.388 1.107 7.049 1.00 0.00 H new ATOM 0 HD1 TRP A 35 6.714 2.357 5.748 1.00 0.00 H new ATOM 0 HE1 TRP A 35 8.068 3.472 7.649 1.00 0.00 H new ATOM 0 HE3 TRP A 35 3.818 0.882 9.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 7.884 3.666 10.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 4.471 1.575 11.962 1.00 0.00 H new ATOM 0 HH2 TRP A 35 6.479 2.949 12.334 1.00 0.00 H new ATOM 613 N LEU A 36 4.656 -1.588 4.415 1.00 0.00 N ATOM 614 CA LEU A 36 5.255 -2.018 3.156 1.00 0.00 C ATOM 615 C LEU A 36 5.486 -0.819 2.239 1.00 0.00 C ATOM 616 O LEU A 36 5.006 0.280 2.513 1.00 0.00 O ATOM 617 CB LEU A 36 4.343 -3.033 2.465 1.00 0.00 C ATOM 618 CG LEU A 36 2.991 -2.475 2.025 1.00 0.00 C ATOM 619 CD1 LEU A 36 2.534 -3.129 0.729 1.00 0.00 C ATOM 620 CD2 LEU A 36 1.950 -2.670 3.119 1.00 0.00 C ATOM 0 H LEU A 36 3.651 -1.752 4.476 1.00 0.00 H new ATOM 0 HA LEU A 36 6.216 -2.486 3.369 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.859 -3.430 1.591 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.173 -3.870 3.143 1.00 0.00 H new ATOM 0 HG LEU A 36 3.105 -1.406 1.846 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.569 -2.717 0.434 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.266 -2.935 -0.055 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.439 -4.205 0.878 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.993 -2.266 2.787 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.841 -3.733 3.332 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.270 -2.150 4.022 1.00 0.00 H new ATOM 632 N GLU A 37 6.217 -1.033 1.150 1.00 0.00 N ATOM 633 CA GLU A 37 6.500 0.040 0.201 1.00 0.00 C ATOM 634 C GLU A 37 5.584 -0.048 -1.015 1.00 0.00 C ATOM 635 O GLU A 37 5.450 -1.106 -1.629 1.00 0.00 O ATOM 636 CB GLU A 37 7.962 -0.010 -0.244 1.00 0.00 C ATOM 637 CG GLU A 37 8.367 1.150 -1.139 1.00 0.00 C ATOM 638 CD GLU A 37 9.853 1.164 -1.439 1.00 0.00 C ATOM 639 OE1 GLU A 37 10.624 1.675 -0.600 1.00 0.00 O ATOM 640 OE2 GLU A 37 10.246 0.664 -2.515 1.00 0.00 O ATOM 0 H GLU A 37 6.623 -1.935 0.902 1.00 0.00 H new ATOM 0 HA GLU A 37 6.314 0.988 0.705 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.601 -0.017 0.639 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.140 -0.946 -0.774 1.00 0.00 H new ATOM 0 HG2 GLU A 37 7.812 1.093 -2.075 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.088 2.088 -0.660 1.00 0.00 H new ATOM 647 N GLY A 38 4.955 1.073 -1.359 1.00 0.00 N ATOM 648 CA GLY A 38 4.059 1.101 -2.501 1.00 0.00 C ATOM 649 C GLY A 38 4.397 2.212 -3.477 1.00 0.00 C ATOM 650 O GLY A 38 5.129 3.143 -3.141 1.00 0.00 O ATOM 0 H GLY A 38 5.050 1.962 -0.867 1.00 0.00 H new ATOM 0 HA2 GLY A 38 4.104 0.142 -3.017 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.034 1.228 -2.152 1.00 0.00 H new ATOM 654 N GLU A 39 3.864 2.111 -4.691 1.00 0.00 N ATOM 655 CA GLU A 39 4.111 3.111 -5.723 1.00 0.00 C ATOM 656 C GLU A 39 2.921 3.207 -6.676 1.00 0.00 C ATOM 657 O GLU A 39 2.245 2.213 -6.939 1.00 0.00 O ATOM 658 CB GLU A 39 5.384 2.760 -6.497 1.00 0.00 C ATOM 659 CG GLU A 39 6.501 3.775 -6.324 1.00 0.00 C ATOM 660 CD GLU A 39 7.841 3.252 -6.804 1.00 0.00 C ATOM 661 OE1 GLU A 39 8.031 2.018 -6.806 1.00 0.00 O ATOM 662 OE2 GLU A 39 8.701 4.077 -7.178 1.00 0.00 O ATOM 0 H GLU A 39 3.257 1.345 -4.984 1.00 0.00 H new ATOM 0 HA GLU A 39 4.244 4.081 -5.243 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.739 1.782 -6.171 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.143 2.675 -7.557 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.251 4.683 -6.873 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.578 4.050 -5.272 1.00 0.00 H new ATOM 669 N HIS A 40 2.667 4.408 -7.188 1.00 0.00 N ATOM 670 CA HIS A 40 1.552 4.624 -8.106 1.00 0.00 C ATOM 671 C HIS A 40 1.848 5.761 -9.081 1.00 0.00 C ATOM 672 O HIS A 40 2.157 6.880 -8.672 1.00 0.00 O ATOM 673 CB HIS A 40 0.275 4.931 -7.321 1.00 0.00 C ATOM 674 CG HIS A 40 -0.976 4.469 -8.002 1.00 0.00 C ATOM 675 ND1 HIS A 40 -1.092 4.358 -9.372 1.00 0.00 N ATOM 676 CD2 HIS A 40 -2.173 4.090 -7.494 1.00 0.00 C ATOM 677 CE1 HIS A 40 -2.305 3.932 -9.677 1.00 0.00 C ATOM 678 NE2 HIS A 40 -2.980 3.761 -8.555 1.00 0.00 N ATOM 0 H HIS A 40 3.215 5.244 -6.984 1.00 0.00 H new ATOM 0 HA HIS A 40 1.411 3.710 -8.683 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.340 4.459 -6.340 1.00 0.00 H new ATOM 0 HB3 HIS A 40 0.211 6.006 -7.154 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -2.443 4.053 -6.449 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.680 3.754 -10.674 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.945 3.437 -8.487 1.00 0.00 H new ATOM 687 N HIS A 41 1.744 5.465 -10.375 1.00 0.00 N ATOM 688 CA HIS A 41 1.992 6.458 -11.418 1.00 0.00 C ATOM 689 C HIS A 41 3.344 7.139 -11.226 1.00 0.00 C ATOM 690 O HIS A 41 3.486 8.340 -11.459 1.00 0.00 O ATOM 691 CB HIS A 41 0.874 7.504 -11.426 1.00 0.00 C ATOM 692 CG HIS A 41 -0.204 7.218 -12.426 1.00 0.00 C ATOM 693 ND1 HIS A 41 -1.430 6.690 -12.080 1.00 0.00 N ATOM 694 CD2 HIS A 41 -0.234 7.389 -13.769 1.00 0.00 C ATOM 695 CE1 HIS A 41 -2.168 6.548 -13.167 1.00 0.00 C ATOM 696 NE2 HIS A 41 -1.466 6.965 -14.204 1.00 0.00 N ATOM 0 H HIS A 41 1.489 4.542 -10.727 1.00 0.00 H new ATOM 0 HA HIS A 41 2.008 5.941 -12.377 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.431 7.559 -10.432 1.00 0.00 H new ATOM 0 HB3 HIS A 41 1.304 8.483 -11.637 1.00 0.00 H new ATOM 0 HD2 HIS A 41 0.562 7.785 -14.383 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -3.174 6.157 -13.201 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -1.787 6.971 -15.172 1.00 0.00 H new ATOM 705 N GLY A 42 4.337 6.365 -10.801 1.00 0.00 N ATOM 706 CA GLY A 42 5.664 6.912 -10.586 1.00 0.00 C ATOM 707 C GLY A 42 5.831 7.528 -9.208 1.00 0.00 C ATOM 708 O GLY A 42 6.947 7.844 -8.797 1.00 0.00 O ATOM 0 H GLY A 42 4.247 5.369 -10.602 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.403 6.122 -10.718 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.867 7.668 -11.344 1.00 0.00 H new ATOM 712 N ARG A 43 4.723 7.695 -8.490 1.00 0.00 N ATOM 713 CA ARG A 43 4.761 8.270 -7.153 1.00 0.00 C ATOM 714 C ARG A 43 4.961 7.177 -6.109 1.00 0.00 C ATOM 715 O ARG A 43 4.602 6.021 -6.331 1.00 0.00 O ATOM 716 CB ARG A 43 3.467 9.041 -6.871 1.00 0.00 C ATOM 717 CG ARG A 43 3.341 9.533 -5.435 1.00 0.00 C ATOM 718 CD ARG A 43 4.447 10.513 -5.077 1.00 0.00 C ATOM 719 NE ARG A 43 3.925 11.848 -4.794 1.00 0.00 N ATOM 720 CZ ARG A 43 4.593 12.777 -4.113 1.00 0.00 C ATOM 721 NH1 ARG A 43 5.810 12.522 -3.647 1.00 0.00 N ATOM 722 NH2 ARG A 43 4.043 13.964 -3.897 1.00 0.00 N ATOM 0 H ARG A 43 3.790 7.440 -8.813 1.00 0.00 H new ATOM 0 HA ARG A 43 5.601 8.962 -7.097 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.412 9.897 -7.544 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.616 8.399 -7.101 1.00 0.00 H new ATOM 0 HG2 ARG A 43 2.372 10.012 -5.298 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.374 8.682 -4.755 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.990 10.144 -4.207 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.161 10.570 -5.899 1.00 0.00 H new ATOM 0 HE ARG A 43 2.994 12.082 -5.138 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.238 11.611 -3.810 1.00 0.00 H new ATOM 0 HH12 ARG A 43 6.317 13.238 -3.126 1.00 0.00 H new ATOM 0 HH21 ARG A 43 3.108 14.165 -4.252 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.555 14.676 -3.375 1.00 0.00 H new ATOM 736 N LEU A 44 5.538 7.548 -4.972 1.00 0.00 N ATOM 737 CA LEU A 44 5.787 6.595 -3.900 1.00 0.00 C ATOM 738 C LEU A 44 4.684 6.663 -2.849 1.00 0.00 C ATOM 739 O LEU A 44 4.361 7.737 -2.340 1.00 0.00 O ATOM 740 CB LEU A 44 7.148 6.873 -3.254 1.00 0.00 C ATOM 741 CG LEU A 44 7.449 6.061 -1.993 1.00 0.00 C ATOM 742 CD1 LEU A 44 7.647 4.593 -2.338 1.00 0.00 C ATOM 743 CD2 LEU A 44 8.677 6.615 -1.285 1.00 0.00 C ATOM 0 H LEU A 44 5.841 8.501 -4.770 1.00 0.00 H new ATOM 0 HA LEU A 44 5.794 5.592 -4.327 1.00 0.00 H new ATOM 0 HB2 LEU A 44 7.928 6.675 -3.989 1.00 0.00 H new ATOM 0 HB3 LEU A 44 7.205 7.933 -3.006 1.00 0.00 H new ATOM 0 HG LEU A 44 6.597 6.142 -1.318 1.00 0.00 H new ATOM 0 HD11 LEU A 44 7.860 4.031 -1.429 1.00 0.00 H new ATOM 0 HD12 LEU A 44 6.741 4.203 -2.802 1.00 0.00 H new ATOM 0 HD13 LEU A 44 8.482 4.492 -3.031 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.878 6.026 -0.390 1.00 0.00 H new ATOM 0 HD22 LEU A 44 9.537 6.563 -1.953 1.00 0.00 H new ATOM 0 HD23 LEU A 44 8.498 7.653 -1.004 1.00 0.00 H new ATOM 755 N GLY A 45 4.114 5.507 -2.528 1.00 0.00 N ATOM 756 CA GLY A 45 3.055 5.448 -1.538 1.00 0.00 C ATOM 757 C GLY A 45 3.268 4.325 -0.546 1.00 0.00 C ATOM 758 O GLY A 45 3.217 3.151 -0.909 1.00 0.00 O ATOM 0 H GLY A 45 4.367 4.608 -2.937 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.004 6.397 -1.005 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.097 5.312 -2.040 1.00 0.00 H new ATOM 762 N ILE A 46 3.520 4.684 0.707 1.00 0.00 N ATOM 763 CA ILE A 46 3.756 3.692 1.746 1.00 0.00 C ATOM 764 C ILE A 46 2.691 3.761 2.839 1.00 0.00 C ATOM 765 O ILE A 46 2.168 4.833 3.149 1.00 0.00 O ATOM 766 CB ILE A 46 5.154 3.892 2.368 1.00 0.00 C ATOM 767 CG1 ILE A 46 6.217 3.864 1.268 1.00 0.00 C ATOM 768 CG2 ILE A 46 5.446 2.834 3.427 1.00 0.00 C ATOM 769 CD1 ILE A 46 7.631 4.005 1.787 1.00 0.00 C ATOM 0 H ILE A 46 3.566 5.652 1.026 1.00 0.00 H new ATOM 0 HA ILE A 46 3.702 2.708 1.281 1.00 0.00 H new ATOM 0 HB ILE A 46 5.177 4.864 2.862 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.133 2.927 0.717 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.017 4.669 0.561 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.438 3.003 3.846 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.701 2.898 4.220 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.407 1.844 2.973 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.330 3.976 0.951 1.00 0.00 H new ATOM 0 HD12 ILE A 46 7.733 4.954 2.313 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.851 3.186 2.472 1.00 0.00 H new ATOM 781 N PHE A 47 2.383 2.602 3.415 1.00 0.00 N ATOM 782 CA PHE A 47 1.388 2.502 4.478 1.00 0.00 C ATOM 783 C PHE A 47 1.576 1.201 5.258 1.00 0.00 C ATOM 784 O PHE A 47 2.160 0.246 4.747 1.00 0.00 O ATOM 785 CB PHE A 47 -0.025 2.564 3.894 1.00 0.00 C ATOM 786 CG PHE A 47 -0.201 1.733 2.655 1.00 0.00 C ATOM 787 CD1 PHE A 47 -0.048 0.356 2.701 1.00 0.00 C ATOM 788 CD2 PHE A 47 -0.516 2.328 1.444 1.00 0.00 C ATOM 789 CE1 PHE A 47 -0.208 -0.411 1.563 1.00 0.00 C ATOM 790 CE2 PHE A 47 -0.677 1.566 0.302 1.00 0.00 C ATOM 791 CZ PHE A 47 -0.523 0.194 0.362 1.00 0.00 C ATOM 0 H PHE A 47 2.812 1.712 3.160 1.00 0.00 H new ATOM 0 HA PHE A 47 1.523 3.343 5.158 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -0.736 2.230 4.649 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -0.269 3.601 3.663 1.00 0.00 H new ATOM 0 HD1 PHE A 47 0.199 -0.123 3.637 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.637 3.400 1.392 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -0.087 -1.483 1.613 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.923 2.042 -0.636 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.649 -0.404 -0.528 1.00 0.00 H new ATOM 801 N PRO A 48 1.085 1.140 6.509 1.00 0.00 N ATOM 802 CA PRO A 48 1.211 -0.058 7.344 1.00 0.00 C ATOM 803 C PRO A 48 0.404 -1.230 6.793 1.00 0.00 C ATOM 804 O PRO A 48 -0.727 -1.061 6.338 1.00 0.00 O ATOM 805 CB PRO A 48 0.671 0.378 8.713 1.00 0.00 C ATOM 806 CG PRO A 48 0.575 1.868 8.653 1.00 0.00 C ATOM 807 CD PRO A 48 0.377 2.221 7.207 1.00 0.00 C ATOM 0 HA PRO A 48 2.241 -0.413 7.385 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -0.303 -0.070 8.910 1.00 0.00 H new ATOM 0 HB3 PRO A 48 1.336 0.060 9.516 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -0.257 2.228 9.258 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.480 2.332 9.046 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.679 2.252 6.939 1.00 0.00 H new ATOM 0 HD3 PRO A 48 0.795 3.199 6.968 1.00 0.00 H new ATOM 815 N ALA A 49 1.000 -2.418 6.831 1.00 0.00 N ATOM 816 CA ALA A 49 0.349 -3.625 6.330 1.00 0.00 C ATOM 817 C ALA A 49 -0.940 -3.932 7.090 1.00 0.00 C ATOM 818 O ALA A 49 -1.773 -4.708 6.622 1.00 0.00 O ATOM 819 CB ALA A 49 1.304 -4.805 6.415 1.00 0.00 C ATOM 0 H ALA A 49 1.936 -2.571 7.205 1.00 0.00 H new ATOM 0 HA ALA A 49 0.081 -3.450 5.288 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.810 -5.701 6.039 1.00 0.00 H new ATOM 0 HB2 ALA A 49 2.190 -4.600 5.814 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.598 -4.961 7.453 1.00 0.00 H new ATOM 825 N ASN A 50 -1.099 -3.329 8.264 1.00 0.00 N ATOM 826 CA ASN A 50 -2.287 -3.551 9.082 1.00 0.00 C ATOM 827 C ASN A 50 -3.522 -2.873 8.484 1.00 0.00 C ATOM 828 O ASN A 50 -4.634 -3.055 8.978 1.00 0.00 O ATOM 829 CB ASN A 50 -2.052 -3.037 10.503 1.00 0.00 C ATOM 830 CG ASN A 50 -1.411 -4.081 11.396 1.00 0.00 C ATOM 831 OD1 ASN A 50 -0.387 -4.669 11.048 1.00 0.00 O ATOM 832 ND2 ASN A 50 -2.012 -4.318 12.556 1.00 0.00 N ATOM 0 H ASN A 50 -0.421 -2.684 8.670 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.472 -4.625 9.107 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.415 -2.153 10.466 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.003 -2.726 10.936 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.626 -5.010 13.198 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.859 -3.808 12.805 1.00 0.00 H new ATOM 839 N TYR A 51 -3.326 -2.090 7.425 1.00 0.00 N ATOM 840 CA TYR A 51 -4.435 -1.391 6.782 1.00 0.00 C ATOM 841 C TYR A 51 -4.861 -2.091 5.492 1.00 0.00 C ATOM 842 O TYR A 51 -6.030 -2.045 5.110 1.00 0.00 O ATOM 843 CB TYR A 51 -4.047 0.060 6.486 1.00 0.00 C ATOM 844 CG TYR A 51 -4.883 1.075 7.233 1.00 0.00 C ATOM 845 CD1 TYR A 51 -4.560 1.448 8.532 1.00 0.00 C ATOM 846 CD2 TYR A 51 -5.994 1.661 6.639 1.00 0.00 C ATOM 847 CE1 TYR A 51 -5.322 2.376 9.217 1.00 0.00 C ATOM 848 CE2 TYR A 51 -6.759 2.590 7.317 1.00 0.00 C ATOM 849 CZ TYR A 51 -6.419 2.944 8.606 1.00 0.00 C ATOM 850 OH TYR A 51 -7.180 3.867 9.285 1.00 0.00 O ATOM 0 H TYR A 51 -2.415 -1.925 6.997 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.281 -1.404 7.470 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.998 0.206 6.743 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -4.141 0.241 5.415 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -3.700 1.006 9.014 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.264 1.385 5.630 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.059 2.655 10.227 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -7.619 3.037 6.840 1.00 0.00 H new ATOM 0 HH TYR A 51 -6.779 4.756 9.188 1.00 0.00 H new ATOM 860 N VAL A 52 -3.908 -2.733 4.823 1.00 0.00 N ATOM 861 CA VAL A 52 -4.194 -3.434 3.575 1.00 0.00 C ATOM 862 C VAL A 52 -3.798 -4.906 3.660 1.00 0.00 C ATOM 863 O VAL A 52 -2.991 -5.294 4.505 1.00 0.00 O ATOM 864 CB VAL A 52 -3.463 -2.779 2.385 1.00 0.00 C ATOM 865 CG1 VAL A 52 -1.955 -2.831 2.585 1.00 0.00 C ATOM 866 CG2 VAL A 52 -3.859 -3.446 1.076 1.00 0.00 C ATOM 0 H VAL A 52 -2.934 -2.783 5.123 1.00 0.00 H new ATOM 0 HA VAL A 52 -5.270 -3.365 3.414 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.762 -1.732 2.335 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.459 -2.364 1.734 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.690 -2.297 3.498 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.634 -3.870 2.666 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.332 -2.968 0.250 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.595 -4.503 1.112 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.934 -3.345 0.927 1.00 0.00 H new ATOM 876 N GLU A 53 -4.372 -5.720 2.778 1.00 0.00 N ATOM 877 CA GLU A 53 -4.080 -7.148 2.751 1.00 0.00 C ATOM 878 C GLU A 53 -3.195 -7.497 1.559 1.00 0.00 C ATOM 879 O GLU A 53 -3.230 -6.823 0.529 1.00 0.00 O ATOM 880 CB GLU A 53 -5.379 -7.955 2.693 1.00 0.00 C ATOM 881 CG GLU A 53 -5.788 -8.547 4.031 1.00 0.00 C ATOM 882 CD GLU A 53 -7.099 -9.305 3.958 1.00 0.00 C ATOM 883 OE1 GLU A 53 -8.160 -8.677 4.154 1.00 0.00 O ATOM 884 OE2 GLU A 53 -7.064 -10.528 3.702 1.00 0.00 O ATOM 0 H GLU A 53 -5.042 -5.414 2.073 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.545 -7.403 3.666 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.180 -7.312 2.330 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.264 -8.761 1.968 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.004 -9.218 4.382 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.876 -7.747 4.766 1.00 0.00 H new ATOM 891 N VAL A 54 -2.401 -8.552 1.705 1.00 0.00 N ATOM 892 CA VAL A 54 -1.507 -8.987 0.639 1.00 0.00 C ATOM 893 C VAL A 54 -2.130 -10.114 -0.178 1.00 0.00 C ATOM 894 O VAL A 54 -2.353 -11.213 0.331 1.00 0.00 O ATOM 895 CB VAL A 54 -0.154 -9.463 1.201 1.00 0.00 C ATOM 896 CG1 VAL A 54 0.836 -9.709 0.073 1.00 0.00 C ATOM 897 CG2 VAL A 54 0.398 -8.451 2.194 1.00 0.00 C ATOM 0 H VAL A 54 -2.358 -9.121 2.550 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.342 -8.124 -0.006 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.311 -10.405 1.727 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.786 -10.045 0.489 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.442 -10.474 -0.596 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.990 -8.785 -0.484 1.00 0.00 H new ATOM 0 HG21 VAL A 54 1.354 -8.804 2.580 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.540 -7.492 1.695 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -0.304 -8.330 3.019 1.00 0.00 H new ATOM 907 N LEU A 55 -2.407 -9.835 -1.448 1.00 0.00 N ATOM 908 CA LEU A 55 -3.003 -10.827 -2.336 1.00 0.00 C ATOM 909 C LEU A 55 -2.834 -10.423 -3.799 1.00 0.00 C ATOM 910 O LEU A 55 -3.786 -9.985 -4.445 1.00 0.00 O ATOM 911 CB LEU A 55 -4.488 -11.008 -2.010 1.00 0.00 C ATOM 912 CG LEU A 55 -5.273 -9.705 -1.821 1.00 0.00 C ATOM 913 CD1 LEU A 55 -6.345 -9.565 -2.891 1.00 0.00 C ATOM 914 CD2 LEU A 55 -5.895 -9.651 -0.433 1.00 0.00 C ATOM 0 H LEU A 55 -2.228 -8.931 -1.885 1.00 0.00 H new ATOM 0 HA LEU A 55 -2.487 -11.774 -2.180 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.953 -11.582 -2.811 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.575 -11.602 -1.100 1.00 0.00 H new ATOM 0 HG LEU A 55 -4.579 -8.871 -1.919 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -6.891 -8.634 -2.739 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -5.877 -9.555 -3.876 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -7.036 -10.405 -2.826 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.448 -8.719 -0.318 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.574 -10.494 -0.306 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.109 -9.702 0.320 1.00 0.00 H new ATOM 926 N PRO A 56 -1.614 -10.567 -4.345 1.00 0.00 N ATOM 927 CA PRO A 56 -1.325 -10.216 -5.739 1.00 0.00 C ATOM 928 C PRO A 56 -2.303 -10.864 -6.714 1.00 0.00 C ATOM 929 O PRO A 56 -2.879 -11.913 -6.425 1.00 0.00 O ATOM 930 CB PRO A 56 0.088 -10.760 -5.959 1.00 0.00 C ATOM 931 CG PRO A 56 0.700 -10.782 -4.602 1.00 0.00 C ATOM 932 CD PRO A 56 -0.421 -11.084 -3.646 1.00 0.00 C ATOM 0 HA PRO A 56 -1.415 -9.144 -5.915 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.064 -11.757 -6.399 1.00 0.00 H new ATOM 0 HB3 PRO A 56 0.655 -10.125 -6.639 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.481 -11.539 -4.539 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.165 -9.824 -4.368 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -0.503 -12.153 -3.447 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -0.273 -10.592 -2.685 1.00 0.00 H new ATOM 940 N LEU A 57 -2.484 -10.234 -7.870 1.00 0.00 N ATOM 941 CA LEU A 57 -3.392 -10.751 -8.889 1.00 0.00 C ATOM 942 C LEU A 57 -2.810 -10.556 -10.285 1.00 0.00 C ATOM 943 O LEU A 57 -1.879 -9.775 -10.478 1.00 0.00 O ATOM 944 CB LEU A 57 -4.752 -10.056 -8.791 1.00 0.00 C ATOM 945 CG LEU A 57 -5.388 -10.069 -7.400 1.00 0.00 C ATOM 946 CD1 LEU A 57 -4.995 -8.822 -6.623 1.00 0.00 C ATOM 947 CD2 LEU A 57 -6.901 -10.177 -7.508 1.00 0.00 C ATOM 0 H LEU A 57 -2.015 -9.365 -8.125 1.00 0.00 H new ATOM 0 HA LEU A 57 -3.523 -11.819 -8.714 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.637 -9.021 -9.112 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.438 -10.533 -9.492 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.019 -10.941 -6.860 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.456 -8.848 -5.636 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.911 -8.787 -6.516 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.336 -7.937 -7.160 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -7.337 -10.185 -6.509 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.288 -9.324 -8.066 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.164 -11.099 -8.026 1.00 0.00 H new ATOM 959 N GLU A 58 -3.367 -11.272 -11.257 1.00 0.00 N ATOM 960 CA GLU A 58 -2.904 -11.177 -12.637 1.00 0.00 C ATOM 961 C GLU A 58 -4.074 -11.267 -13.612 1.00 0.00 C ATOM 962 O GLU A 58 -4.421 -10.288 -14.272 1.00 0.00 O ATOM 963 CB GLU A 58 -1.890 -12.283 -12.934 1.00 0.00 C ATOM 964 CG GLU A 58 -0.455 -11.892 -12.620 1.00 0.00 C ATOM 965 CD GLU A 58 0.215 -11.161 -13.767 1.00 0.00 C ATOM 966 OE1 GLU A 58 0.427 -11.788 -14.827 1.00 0.00 O ATOM 967 OE2 GLU A 58 0.528 -9.963 -13.607 1.00 0.00 O ATOM 0 H GLU A 58 -4.139 -11.924 -11.115 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.422 -10.208 -12.766 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -2.151 -13.169 -12.356 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -1.961 -12.557 -13.987 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -0.441 -11.259 -11.733 1.00 0.00 H new ATOM 0 HG3 GLU A 58 0.118 -12.788 -12.381 1.00 0.00 H new TER 974 GLU A 58