USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 240 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 10 GLN : amide:sc= -0.91 K(o=-0.91,f=-1.5) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.566 K(o=-0.57,f=-3.8!) USER MOD Single : A 14 MET CE :methyl -167:sc= 0 (180deg=-0.257) USER MOD Single : A 42 SER OG : rot -33:sc= 0.501 USER MOD Single : A 50 ASN : amide:sc= -1.69 K(o=-1.7,f=-11!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 GLN : amide:sc= -0.46 K(o=-0.46,f=-1.9) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 5.339 -26.885 -0.408 1.00 64.54 N ATOM 92 CA GLU A 6 6.373 -27.772 -0.929 1.00 23.21 C ATOM 93 C GLU A 6 7.281 -27.034 -1.908 1.00 51.34 C ATOM 94 O GLU A 6 7.574 -27.530 -2.996 1.00 71.41 O ATOM 95 CB GLU A 6 5.739 -28.982 -1.618 1.00 21.54 C ATOM 96 CG GLU A 6 6.717 -30.116 -1.879 1.00 11.15 C ATOM 97 CD GLU A 6 6.870 -31.041 -0.687 1.00 13.45 C ATOM 98 OE1 GLU A 6 7.433 -30.599 0.337 1.00 34.54 O ATOM 99 OE2 GLU A 6 6.427 -32.205 -0.777 1.00 41.43 O ATOM 0 HA GLU A 6 6.977 -28.116 -0.089 1.00 23.21 H new ATOM 0 HB2 GLU A 6 4.921 -29.354 -1.001 1.00 21.54 H new ATOM 0 HB3 GLU A 6 5.304 -28.663 -2.565 1.00 21.54 H new ATOM 0 HG2 GLU A 6 6.378 -30.692 -2.740 1.00 11.15 H new ATOM 0 HG3 GLU A 6 7.690 -29.699 -2.138 1.00 11.15 H new ATOM 106 N VAL A 7 7.723 -25.843 -1.515 1.00 35.34 N ATOM 107 CA VAL A 7 8.597 -25.035 -2.356 1.00 70.53 C ATOM 108 C VAL A 7 9.786 -25.850 -2.855 1.00 13.44 C ATOM 109 O VAL A 7 10.302 -25.610 -3.946 1.00 45.40 O ATOM 110 CB VAL A 7 9.117 -23.798 -1.601 1.00 31.03 C ATOM 111 CG1 VAL A 7 7.962 -22.894 -1.198 1.00 51.20 C ATOM 112 CG2 VAL A 7 9.925 -24.219 -0.383 1.00 2.33 C ATOM 0 H VAL A 7 7.489 -25.417 -0.618 1.00 35.34 H new ATOM 0 HA VAL A 7 8.002 -24.707 -3.208 1.00 70.53 H new ATOM 0 HB VAL A 7 9.772 -23.236 -2.267 1.00 31.03 H new ATOM 0 HG11 VAL A 7 8.349 -22.025 -0.666 1.00 51.20 H new ATOM 0 HG12 VAL A 7 7.429 -22.565 -2.090 1.00 51.20 H new ATOM 0 HG13 VAL A 7 7.280 -23.443 -0.549 1.00 51.20 H new ATOM 0 HG21 VAL A 7 10.285 -23.332 0.139 1.00 2.33 H new ATOM 0 HG22 VAL A 7 9.295 -24.804 0.287 1.00 2.33 H new ATOM 0 HG23 VAL A 7 10.775 -24.823 -0.701 1.00 2.33 H new ATOM 122 N PHE A 8 10.215 -26.814 -2.048 1.00 30.42 N ATOM 123 CA PHE A 8 11.344 -27.665 -2.406 1.00 51.13 C ATOM 124 C PHE A 8 11.135 -28.296 -3.780 1.00 40.40 C ATOM 125 O PHE A 8 12.095 -28.587 -4.493 1.00 75.41 O ATOM 126 CB PHE A 8 11.540 -28.759 -1.355 1.00 34.02 C ATOM 127 CG PHE A 8 12.407 -28.336 -0.204 1.00 11.02 C ATOM 128 CD1 PHE A 8 12.107 -27.196 0.524 1.00 1.04 C ATOM 129 CD2 PHE A 8 13.522 -29.078 0.150 1.00 64.14 C ATOM 130 CE1 PHE A 8 12.903 -26.804 1.584 1.00 30.14 C ATOM 131 CE2 PHE A 8 14.322 -28.691 1.209 1.00 75.42 C ATOM 132 CZ PHE A 8 14.012 -27.552 1.926 1.00 22.43 C ATOM 0 H PHE A 8 9.798 -27.026 -1.141 1.00 30.42 H new ATOM 0 HA PHE A 8 12.238 -27.043 -2.443 1.00 51.13 H new ATOM 0 HB2 PHE A 8 10.566 -29.063 -0.973 1.00 34.02 H new ATOM 0 HB3 PHE A 8 11.983 -29.634 -1.831 1.00 34.02 H new ATOM 0 HD1 PHE A 8 11.241 -26.607 0.260 1.00 1.04 H new ATOM 0 HD2 PHE A 8 13.769 -29.969 -0.408 1.00 64.14 H new ATOM 0 HE1 PHE A 8 12.658 -25.914 2.144 1.00 30.14 H new ATOM 0 HE2 PHE A 8 15.188 -29.279 1.475 1.00 75.42 H new ATOM 0 HZ PHE A 8 14.636 -27.247 2.753 1.00 22.43 H new ATOM 142 N ALA A 9 9.874 -28.503 -4.143 1.00 73.44 N ATOM 143 CA ALA A 9 9.538 -29.098 -5.431 1.00 52.23 C ATOM 144 C ALA A 9 10.211 -28.346 -6.575 1.00 32.51 C ATOM 145 O ALA A 9 10.496 -28.923 -7.624 1.00 44.31 O ATOM 146 CB ALA A 9 8.029 -29.118 -5.626 1.00 11.41 C ATOM 0 H ALA A 9 9.068 -28.268 -3.564 1.00 73.44 H new ATOM 0 HA ALA A 9 9.908 -30.123 -5.437 1.00 52.23 H new ATOM 0 HB1 ALA A 9 7.793 -29.565 -6.592 1.00 11.41 H new ATOM 0 HB2 ALA A 9 7.567 -29.705 -4.832 1.00 11.41 H new ATOM 0 HB3 ALA A 9 7.644 -28.099 -5.594 1.00 11.41 H new ATOM 152 N GLN A 10 10.460 -27.058 -6.365 1.00 22.04 N ATOM 153 CA GLN A 10 11.098 -26.228 -7.380 1.00 25.43 C ATOM 154 C GLN A 10 12.504 -26.733 -7.690 1.00 52.13 C ATOM 155 O GLN A 10 12.981 -26.616 -8.819 1.00 5.51 O ATOM 156 CB GLN A 10 11.158 -24.772 -6.915 1.00 74.22 C ATOM 157 CG GLN A 10 12.204 -24.518 -5.842 1.00 14.02 C ATOM 158 CD GLN A 10 11.808 -23.404 -4.893 1.00 53.54 C ATOM 159 OE1 GLN A 10 11.938 -23.533 -3.676 1.00 34.42 O ATOM 160 NE2 GLN A 10 11.321 -22.299 -5.448 1.00 24.14 N ATOM 0 H GLN A 10 10.230 -26.566 -5.501 1.00 22.04 H new ATOM 0 HA GLN A 10 10.501 -26.287 -8.290 1.00 25.43 H new ATOM 0 HB2 GLN A 10 11.368 -24.134 -7.773 1.00 74.22 H new ATOM 0 HB3 GLN A 10 10.180 -24.481 -6.533 1.00 74.22 H new ATOM 0 HG2 GLN A 10 12.366 -25.434 -5.274 1.00 14.02 H new ATOM 0 HG3 GLN A 10 13.152 -24.266 -6.317 1.00 14.02 H new ATOM 0 HE21 GLN A 10 11.230 -22.235 -6.462 1.00 24.14 H new ATOM 0 HE22 GLN A 10 11.038 -21.515 -4.860 1.00 24.14 H new ATOM 169 N VAL A 11 13.162 -27.295 -6.681 1.00 41.43 N ATOM 170 CA VAL A 11 14.513 -27.818 -6.847 1.00 11.23 C ATOM 171 C VAL A 11 14.571 -28.841 -7.975 1.00 65.31 C ATOM 172 O VAL A 11 15.319 -28.677 -8.940 1.00 13.23 O ATOM 173 CB VAL A 11 15.025 -28.471 -5.549 1.00 53.10 C ATOM 174 CG1 VAL A 11 16.438 -28.999 -5.738 1.00 64.34 C ATOM 175 CG2 VAL A 11 14.967 -27.480 -4.396 1.00 30.31 C ATOM 0 H VAL A 11 12.782 -27.400 -5.740 1.00 41.43 H new ATOM 0 HA VAL A 11 15.152 -26.971 -7.096 1.00 11.23 H new ATOM 0 HB VAL A 11 14.378 -29.314 -5.307 1.00 53.10 H new ATOM 0 HG11 VAL A 11 16.783 -29.457 -4.811 1.00 64.34 H new ATOM 0 HG12 VAL A 11 16.445 -29.743 -6.534 1.00 64.34 H new ATOM 0 HG13 VAL A 11 17.101 -28.176 -6.005 1.00 64.34 H new ATOM 0 HG21 VAL A 11 15.332 -27.958 -3.487 1.00 30.31 H new ATOM 0 HG22 VAL A 11 15.590 -26.616 -4.627 1.00 30.31 H new ATOM 0 HG23 VAL A 11 13.937 -27.155 -4.247 1.00 30.31 H new ATOM 185 N LYS A 12 13.778 -29.899 -7.849 1.00 33.35 N ATOM 186 CA LYS A 12 13.736 -30.951 -8.858 1.00 4.40 C ATOM 187 C LYS A 12 13.497 -30.364 -10.245 1.00 52.33 C ATOM 188 O LYS A 12 14.005 -30.877 -11.242 1.00 35.22 O ATOM 189 CB LYS A 12 12.639 -31.963 -8.525 1.00 33.45 C ATOM 190 CG LYS A 12 12.716 -33.237 -9.348 1.00 73.14 C ATOM 191 CD LYS A 12 11.538 -34.155 -9.067 1.00 71.13 C ATOM 192 CE LYS A 12 11.702 -35.500 -9.758 1.00 25.32 C ATOM 193 NZ LYS A 12 11.565 -35.385 -11.236 1.00 64.32 N ATOM 0 H LYS A 12 13.154 -30.051 -7.056 1.00 33.35 H new ATOM 0 HA LYS A 12 14.701 -31.458 -8.858 1.00 4.40 H new ATOM 0 HB2 LYS A 12 12.702 -32.219 -7.467 1.00 33.45 H new ATOM 0 HB3 LYS A 12 11.666 -31.497 -8.683 1.00 33.45 H new ATOM 0 HG2 LYS A 12 12.737 -32.985 -10.408 1.00 73.14 H new ATOM 0 HG3 LYS A 12 13.647 -33.759 -9.125 1.00 73.14 H new ATOM 0 HD2 LYS A 12 11.442 -34.306 -7.992 1.00 71.13 H new ATOM 0 HD3 LYS A 12 10.617 -33.681 -9.406 1.00 71.13 H new ATOM 0 HE2 LYS A 12 12.680 -35.916 -9.515 1.00 25.32 H new ATOM 0 HE3 LYS A 12 10.956 -36.197 -9.377 1.00 25.32 H new ATOM 0 HZ1 LYS A 12 11.683 -36.323 -11.670 1.00 64.32 H new ATOM 0 HZ2 LYS A 12 10.623 -35.012 -11.469 1.00 64.32 H new ATOM 0 HZ3 LYS A 12 12.293 -34.740 -11.603 1.00 64.32 H new ATOM 207 N GLN A 13 12.722 -29.285 -10.301 1.00 31.21 N ATOM 208 CA GLN A 13 12.417 -28.629 -11.567 1.00 13.13 C ATOM 209 C GLN A 13 13.696 -28.259 -12.310 1.00 52.04 C ATOM 210 O GLN A 13 13.770 -28.376 -13.533 1.00 62.41 O ATOM 211 CB GLN A 13 11.573 -27.376 -11.325 1.00 75.44 C ATOM 212 CG GLN A 13 10.812 -26.909 -12.556 1.00 35.33 C ATOM 213 CD GLN A 13 9.594 -27.763 -12.848 1.00 34.42 C ATOM 214 OE1 GLN A 13 9.690 -28.986 -12.955 1.00 31.33 O ATOM 215 NE2 GLN A 13 8.438 -27.122 -12.979 1.00 21.35 N ATOM 0 H GLN A 13 12.294 -28.847 -9.485 1.00 31.21 H new ATOM 0 HA GLN A 13 11.850 -29.328 -12.183 1.00 13.13 H new ATOM 0 HB2 GLN A 13 10.863 -27.576 -10.523 1.00 75.44 H new ATOM 0 HB3 GLN A 13 12.223 -26.571 -10.982 1.00 75.44 H new ATOM 0 HG2 GLN A 13 10.500 -25.874 -12.415 1.00 35.33 H new ATOM 0 HG3 GLN A 13 11.478 -26.926 -13.419 1.00 35.33 H new ATOM 0 HE21 GLN A 13 8.404 -26.107 -12.882 1.00 21.35 H new ATOM 0 HE22 GLN A 13 7.585 -27.645 -13.176 1.00 21.35 H new ATOM 224 N MET A 14 14.700 -27.811 -11.564 1.00 20.41 N ATOM 225 CA MET A 14 15.977 -27.425 -12.153 1.00 53.13 C ATOM 226 C MET A 14 17.064 -28.437 -11.806 1.00 42.40 C ATOM 227 O MET A 14 17.476 -29.234 -12.649 1.00 42.54 O ATOM 228 CB MET A 14 16.386 -26.033 -11.669 1.00 12.50 C ATOM 229 CG MET A 14 15.476 -24.923 -12.170 1.00 73.15 C ATOM 230 SD MET A 14 16.337 -23.350 -12.359 1.00 30.21 S ATOM 231 CE MET A 14 17.072 -23.170 -10.736 1.00 23.34 C ATOM 0 H MET A 14 14.654 -27.706 -10.550 1.00 20.41 H new ATOM 0 HA MET A 14 15.858 -27.404 -13.236 1.00 53.13 H new ATOM 0 HB2 MET A 14 16.391 -26.023 -10.579 1.00 12.50 H new ATOM 0 HB3 MET A 14 17.406 -25.830 -11.994 1.00 12.50 H new ATOM 0 HG2 MET A 14 15.047 -25.215 -13.128 1.00 73.15 H new ATOM 0 HG3 MET A 14 14.646 -24.797 -11.474 1.00 73.15 H new ATOM 0 HE1 MET A 14 17.441 -22.151 -10.614 1.00 23.34 H new ATOM 0 HE2 MET A 14 16.323 -23.378 -9.972 1.00 23.34 H new ATOM 0 HE3 MET A 14 17.901 -23.870 -10.632 1.00 23.34 H new ATOM 696 N SER A 42 33.983 -61.536 -3.460 1.00 52.21 N ATOM 697 CA SER A 42 32.640 -61.956 -3.077 1.00 10.44 C ATOM 698 C SER A 42 31.961 -62.710 -4.215 1.00 73.24 C ATOM 699 O SER A 42 32.206 -62.436 -5.390 1.00 72.14 O ATOM 700 CB SER A 42 31.797 -60.742 -2.680 1.00 2.02 C ATOM 701 OG SER A 42 32.156 -59.601 -3.440 1.00 23.21 O ATOM 0 HA SER A 42 32.726 -62.626 -2.221 1.00 10.44 H new ATOM 0 HB2 SER A 42 30.740 -60.965 -2.829 1.00 2.02 H new ATOM 0 HB3 SER A 42 31.932 -60.533 -1.619 1.00 2.02 H new ATOM 0 HG SER A 42 33.114 -59.631 -3.642 1.00 23.21 H new ATOM 707 N PHE A 43 31.105 -63.663 -3.858 1.00 44.44 N ATOM 708 CA PHE A 43 30.390 -64.459 -4.849 1.00 45.31 C ATOM 709 C PHE A 43 29.317 -63.626 -5.544 1.00 44.04 C ATOM 710 O PHE A 43 28.898 -63.940 -6.659 1.00 31.44 O ATOM 711 CB PHE A 43 29.753 -65.683 -4.188 1.00 4.53 C ATOM 712 CG PHE A 43 28.758 -65.336 -3.118 1.00 11.42 C ATOM 713 CD1 PHE A 43 29.136 -65.302 -1.785 1.00 64.34 C ATOM 714 CD2 PHE A 43 27.444 -65.043 -3.445 1.00 35.24 C ATOM 715 CE1 PHE A 43 28.223 -64.983 -0.798 1.00 71.03 C ATOM 716 CE2 PHE A 43 26.526 -64.723 -2.462 1.00 51.10 C ATOM 717 CZ PHE A 43 26.916 -64.694 -1.137 1.00 53.02 C ATOM 0 H PHE A 43 30.890 -63.902 -2.890 1.00 44.44 H new ATOM 0 HA PHE A 43 31.108 -64.792 -5.598 1.00 45.31 H new ATOM 0 HB2 PHE A 43 29.259 -66.283 -4.952 1.00 4.53 H new ATOM 0 HB3 PHE A 43 30.539 -66.303 -3.755 1.00 4.53 H new ATOM 0 HD1 PHE A 43 30.157 -65.528 -1.514 1.00 64.34 H new ATOM 0 HD2 PHE A 43 27.133 -65.065 -4.479 1.00 35.24 H new ATOM 0 HE1 PHE A 43 28.531 -64.960 0.237 1.00 71.03 H new ATOM 0 HE2 PHE A 43 25.505 -64.496 -2.730 1.00 51.10 H new ATOM 0 HZ PHE A 43 26.200 -64.446 -0.368 1.00 53.02 H new ATOM 727 N ILE A 44 28.878 -62.564 -4.878 1.00 54.45 N ATOM 728 CA ILE A 44 27.854 -61.686 -5.432 1.00 3.50 C ATOM 729 C ILE A 44 28.227 -61.224 -6.837 1.00 3.45 C ATOM 730 O ILE A 44 27.357 -60.958 -7.664 1.00 54.13 O ATOM 731 CB ILE A 44 27.630 -60.450 -4.540 1.00 61.10 C ATOM 732 CG1 ILE A 44 26.428 -59.646 -5.038 1.00 52.34 C ATOM 733 CG2 ILE A 44 28.880 -59.583 -4.512 1.00 51.15 C ATOM 734 CD1 ILE A 44 25.816 -58.755 -3.980 1.00 32.33 C ATOM 0 H ILE A 44 29.215 -62.290 -3.955 1.00 54.45 H new ATOM 0 HA ILE A 44 26.932 -62.265 -5.475 1.00 3.50 H new ATOM 0 HB ILE A 44 27.422 -60.786 -3.524 1.00 61.10 H new ATOM 0 HG12 ILE A 44 26.737 -59.032 -5.884 1.00 52.34 H new ATOM 0 HG13 ILE A 44 25.667 -60.335 -5.405 1.00 52.34 H new ATOM 0 HG21 ILE A 44 28.706 -58.714 -3.878 1.00 51.15 H new ATOM 0 HG22 ILE A 44 29.715 -60.161 -4.115 1.00 51.15 H new ATOM 0 HG23 ILE A 44 29.116 -59.252 -5.523 1.00 51.15 H new ATOM 0 HD11 ILE A 44 24.969 -58.215 -4.404 1.00 32.33 H new ATOM 0 HD12 ILE A 44 25.475 -59.365 -3.143 1.00 32.33 H new ATOM 0 HD13 ILE A 44 26.562 -58.042 -3.629 1.00 32.33 H new ATOM 746 N GLU A 45 29.528 -61.132 -7.098 1.00 34.12 N ATOM 747 CA GLU A 45 30.015 -60.703 -8.403 1.00 64.33 C ATOM 748 C GLU A 45 29.435 -61.574 -9.514 1.00 22.21 C ATOM 749 O GLU A 45 29.273 -61.125 -10.649 1.00 31.33 O ATOM 750 CB GLU A 45 31.544 -60.757 -8.444 1.00 40.11 C ATOM 751 CG GLU A 45 32.101 -62.167 -8.540 1.00 62.23 C ATOM 752 CD GLU A 45 33.606 -62.213 -8.361 1.00 62.41 C ATOM 753 OE1 GLU A 45 34.324 -62.239 -9.383 1.00 2.03 O ATOM 754 OE2 GLU A 45 34.066 -62.224 -7.200 1.00 60.22 O ATOM 0 H GLU A 45 30.262 -61.349 -6.424 1.00 34.12 H new ATOM 0 HA GLU A 45 29.690 -59.675 -8.564 1.00 64.33 H new ATOM 0 HB2 GLU A 45 31.897 -60.177 -9.297 1.00 40.11 H new ATOM 0 HB3 GLU A 45 31.940 -60.279 -7.548 1.00 40.11 H new ATOM 0 HG2 GLU A 45 31.629 -62.792 -7.782 1.00 62.23 H new ATOM 0 HG3 GLU A 45 31.841 -62.591 -9.510 1.00 62.23 H new ATOM 761 N ASP A 46 29.125 -62.822 -9.178 1.00 43.44 N ATOM 762 CA ASP A 46 28.563 -63.756 -10.146 1.00 33.40 C ATOM 763 C ASP A 46 27.216 -63.260 -10.662 1.00 14.35 C ATOM 764 O ASP A 46 26.726 -63.719 -11.694 1.00 63.23 O ATOM 765 CB ASP A 46 28.403 -65.141 -9.516 1.00 53.11 C ATOM 766 CG ASP A 46 29.731 -65.751 -9.114 1.00 1.24 C ATOM 767 OD1 ASP A 46 29.730 -66.670 -8.268 1.00 23.10 O ATOM 768 OD2 ASP A 46 30.771 -65.309 -9.645 1.00 23.53 O ATOM 0 H ASP A 46 29.254 -63.209 -8.243 1.00 43.44 H new ATOM 0 HA ASP A 46 29.251 -63.825 -10.989 1.00 33.40 H new ATOM 0 HB2 ASP A 46 27.761 -65.066 -8.639 1.00 53.11 H new ATOM 0 HB3 ASP A 46 27.902 -65.803 -10.222 1.00 53.11 H new ATOM 773 N LEU A 47 26.620 -62.320 -9.936 1.00 2.05 N ATOM 774 CA LEU A 47 25.328 -61.761 -10.319 1.00 23.14 C ATOM 775 C LEU A 47 25.405 -61.106 -11.694 1.00 13.32 C ATOM 776 O LEU A 47 24.384 -60.889 -12.348 1.00 74.40 O ATOM 777 CB LEU A 47 24.864 -60.739 -9.279 1.00 61.22 C ATOM 778 CG LEU A 47 23.412 -60.274 -9.397 1.00 22.21 C ATOM 779 CD1 LEU A 47 22.480 -61.252 -8.698 1.00 3.42 C ATOM 780 CD2 LEU A 47 23.252 -58.875 -8.819 1.00 72.44 C ATOM 0 H LEU A 47 27.011 -61.929 -9.079 1.00 2.05 H new ATOM 0 HA LEU A 47 24.606 -62.576 -10.365 1.00 23.14 H new ATOM 0 HB2 LEU A 47 25.008 -61.168 -8.288 1.00 61.22 H new ATOM 0 HB3 LEU A 47 25.511 -59.864 -9.344 1.00 61.22 H new ATOM 0 HG LEU A 47 23.145 -60.242 -10.453 1.00 22.21 H new ATOM 0 HD11 LEU A 47 21.451 -60.905 -8.792 1.00 3.42 H new ATOM 0 HD12 LEU A 47 22.574 -62.236 -9.157 1.00 3.42 H new ATOM 0 HD13 LEU A 47 22.746 -61.317 -7.643 1.00 3.42 H new ATOM 0 HD21 LEU A 47 22.213 -58.560 -8.911 1.00 72.44 H new ATOM 0 HD22 LEU A 47 23.537 -58.881 -7.767 1.00 72.44 H new ATOM 0 HD23 LEU A 47 23.891 -58.181 -9.364 1.00 72.44 H new ATOM 792 N LEU A 48 26.621 -60.794 -12.128 1.00 12.41 N ATOM 793 CA LEU A 48 26.831 -60.165 -13.427 1.00 44.13 C ATOM 794 C LEU A 48 26.316 -61.056 -14.553 1.00 42.42 C ATOM 795 O LEU A 48 26.082 -60.591 -15.669 1.00 41.10 O ATOM 796 CB LEU A 48 28.317 -59.867 -13.637 1.00 0.33 C ATOM 797 CG LEU A 48 29.134 -60.968 -14.315 1.00 15.44 C ATOM 798 CD1 LEU A 48 30.531 -60.468 -14.646 1.00 23.31 C ATOM 799 CD2 LEU A 48 29.202 -62.203 -13.429 1.00 5.25 C ATOM 0 H LEU A 48 27.476 -60.966 -11.600 1.00 12.41 H new ATOM 0 HA LEU A 48 26.273 -59.229 -13.444 1.00 44.13 H new ATOM 0 HB2 LEU A 48 28.404 -58.959 -14.233 1.00 0.33 H new ATOM 0 HB3 LEU A 48 28.765 -59.655 -12.666 1.00 0.33 H new ATOM 0 HG LEU A 48 28.639 -61.241 -15.247 1.00 15.44 H new ATOM 0 HD11 LEU A 48 31.098 -61.265 -15.128 1.00 23.31 H new ATOM 0 HD12 LEU A 48 30.462 -59.614 -15.319 1.00 23.31 H new ATOM 0 HD13 LEU A 48 31.037 -60.167 -13.729 1.00 23.31 H new ATOM 0 HD21 LEU A 48 29.787 -62.976 -13.927 1.00 5.25 H new ATOM 0 HD22 LEU A 48 29.674 -61.945 -12.481 1.00 5.25 H new ATOM 0 HD23 LEU A 48 28.194 -62.574 -13.244 1.00 5.25 H new ATOM 811 N PHE A 49 26.140 -62.338 -14.252 1.00 55.04 N ATOM 812 CA PHE A 49 25.650 -63.294 -15.239 1.00 24.22 C ATOM 813 C PHE A 49 24.160 -63.095 -15.497 1.00 32.02 C ATOM 814 O PHE A 49 23.719 -63.044 -16.644 1.00 61.42 O ATOM 815 CB PHE A 49 25.911 -64.726 -14.765 1.00 52.34 C ATOM 816 CG PHE A 49 27.280 -65.233 -15.116 1.00 23.23 C ATOM 817 CD1 PHE A 49 28.143 -65.678 -14.127 1.00 11.42 C ATOM 818 CD2 PHE A 49 27.705 -65.265 -16.434 1.00 63.42 C ATOM 819 CE1 PHE A 49 29.404 -66.146 -14.446 1.00 12.42 C ATOM 820 CE2 PHE A 49 28.965 -65.733 -16.759 1.00 54.33 C ATOM 821 CZ PHE A 49 29.815 -66.172 -15.764 1.00 24.22 C ATOM 0 H PHE A 49 26.329 -62.739 -13.333 1.00 55.04 H new ATOM 0 HA PHE A 49 26.187 -63.123 -16.172 1.00 24.22 H new ATOM 0 HB2 PHE A 49 25.782 -64.772 -13.684 1.00 52.34 H new ATOM 0 HB3 PHE A 49 25.164 -65.387 -15.204 1.00 52.34 H new ATOM 0 HD1 PHE A 49 27.826 -65.659 -13.095 1.00 11.42 H new ATOM 0 HD2 PHE A 49 27.045 -64.921 -17.216 1.00 63.42 H new ATOM 0 HE1 PHE A 49 30.067 -66.491 -13.666 1.00 12.42 H new ATOM 0 HE2 PHE A 49 29.284 -65.755 -17.791 1.00 54.33 H new ATOM 0 HZ PHE A 49 30.800 -66.535 -16.016 1.00 24.22 H new ATOM 831 N ASN A 50 23.389 -62.983 -14.420 1.00 33.30 N ATOM 832 CA ASN A 50 21.947 -62.791 -14.529 1.00 2.12 C ATOM 833 C ASN A 50 21.609 -61.318 -14.742 1.00 24.53 C ATOM 834 O ASN A 50 20.556 -60.983 -15.284 1.00 32.54 O ATOM 835 CB ASN A 50 21.246 -63.310 -13.272 1.00 1.13 C ATOM 836 CG ASN A 50 21.386 -62.360 -12.098 1.00 25.43 C ATOM 837 OD1 ASN A 50 22.421 -62.329 -11.431 1.00 33.14 O ATOM 838 ND2 ASN A 50 20.343 -61.580 -11.840 1.00 22.31 N ATOM 0 H ASN A 50 23.738 -63.022 -13.462 1.00 33.30 H new ATOM 0 HA ASN A 50 21.595 -63.355 -15.393 1.00 2.12 H new ATOM 0 HB2 ASN A 50 20.189 -63.465 -13.487 1.00 1.13 H new ATOM 0 HB3 ASN A 50 21.662 -64.281 -13.002 1.00 1.13 H new ATOM 0 HD21 ASN A 50 20.379 -60.921 -11.062 1.00 22.31 H new ATOM 0 HD22 ASN A 50 19.506 -61.640 -12.419 1.00 22.31 H new ATOM 845 N LYS A 51 22.511 -60.442 -14.312 1.00 61.21 N ATOM 846 CA LYS A 51 22.312 -59.005 -14.457 1.00 34.14 C ATOM 847 C LYS A 51 22.026 -58.639 -15.909 1.00 53.24 C ATOM 848 O LYS A 51 21.359 -57.642 -16.189 1.00 62.33 O ATOM 849 CB LYS A 51 23.544 -58.246 -13.961 1.00 45.11 C ATOM 850 CG LYS A 51 23.427 -56.738 -14.101 1.00 1.00 C ATOM 851 CD LYS A 51 22.495 -56.152 -13.054 1.00 5.35 C ATOM 852 CE LYS A 51 22.371 -54.643 -13.200 1.00 3.20 C ATOM 853 NZ LYS A 51 23.525 -53.929 -12.587 1.00 25.24 N ATOM 0 H LYS A 51 23.387 -60.703 -13.860 1.00 61.21 H new ATOM 0 HA LYS A 51 21.450 -58.720 -13.853 1.00 34.14 H new ATOM 0 HB2 LYS A 51 23.715 -58.493 -12.913 1.00 45.11 H new ATOM 0 HB3 LYS A 51 24.418 -58.587 -14.516 1.00 45.11 H new ATOM 0 HG2 LYS A 51 24.414 -56.285 -14.005 1.00 1.00 H new ATOM 0 HG3 LYS A 51 23.058 -56.492 -15.097 1.00 1.00 H new ATOM 0 HD2 LYS A 51 21.510 -56.610 -13.145 1.00 5.35 H new ATOM 0 HD3 LYS A 51 22.867 -56.393 -12.058 1.00 5.35 H new ATOM 0 HE2 LYS A 51 22.304 -54.385 -14.257 1.00 3.20 H new ATOM 0 HE3 LYS A 51 21.446 -54.308 -12.731 1.00 3.20 H new ATOM 0 HZ1 LYS A 51 23.402 -52.903 -12.708 1.00 25.24 H new ATOM 0 HZ2 LYS A 51 23.574 -54.155 -11.573 1.00 25.24 H new ATOM 0 HZ3 LYS A 51 24.406 -54.229 -13.052 1.00 25.24 H new ATOM 897 N LEU A 54 19.855 -60.136 -21.641 1.00 5.41 N ATOM 898 CA LEU A 54 19.808 -61.228 -22.607 1.00 2.03 C ATOM 899 C LEU A 54 19.310 -62.512 -21.952 1.00 71.41 C ATOM 900 O LEU A 54 18.731 -63.374 -22.614 1.00 3.24 O ATOM 901 CB LEU A 54 21.193 -61.456 -23.216 1.00 75.41 C ATOM 902 CG LEU A 54 21.258 -62.443 -24.382 1.00 71.14 C ATOM 903 CD1 LEU A 54 21.066 -61.719 -25.706 1.00 14.33 C ATOM 904 CD2 LEU A 54 22.581 -63.195 -24.371 1.00 72.13 C ATOM 0 HA LEU A 54 19.111 -60.952 -23.398 1.00 2.03 H new ATOM 0 HB2 LEU A 54 21.581 -60.496 -23.556 1.00 75.41 H new ATOM 0 HB3 LEU A 54 21.860 -61.809 -22.430 1.00 75.41 H new ATOM 0 HG LEU A 54 20.451 -63.166 -24.266 1.00 71.14 H new ATOM 0 HD11 LEU A 54 21.115 -62.438 -26.524 1.00 14.33 H new ATOM 0 HD12 LEU A 54 20.094 -61.227 -25.714 1.00 14.33 H new ATOM 0 HD13 LEU A 54 21.851 -60.973 -25.830 1.00 14.33 H new ATOM 0 HD21 LEU A 54 22.610 -63.893 -25.208 1.00 72.13 H new ATOM 0 HD22 LEU A 54 23.404 -62.486 -24.462 1.00 72.13 H new ATOM 0 HD23 LEU A 54 22.679 -63.746 -23.436 1.00 72.13 H new ATOM 916 N ALA A 55 19.537 -62.632 -20.648 1.00 71.52 N ATOM 917 CA ALA A 55 19.107 -63.809 -19.903 1.00 63.42 C ATOM 918 C ALA A 55 17.627 -64.093 -20.132 1.00 34.53 C ATOM 919 O ALA A 55 17.231 -65.239 -20.348 1.00 53.12 O ATOM 920 CB ALA A 55 19.389 -63.626 -18.419 1.00 73.42 C ATOM 0 H ALA A 55 20.016 -61.929 -20.086 1.00 71.52 H new ATOM 0 HA ALA A 55 19.674 -64.666 -20.266 1.00 63.42 H new ATOM 0 HB1 ALA A 55 19.063 -64.512 -17.875 1.00 73.42 H new ATOM 0 HB2 ALA A 55 20.458 -63.480 -18.267 1.00 73.42 H new ATOM 0 HB3 ALA A 55 18.848 -62.754 -18.051 1.00 73.42 H new ATOM 926 N ASP A 56 16.813 -63.044 -20.081 1.00 62.43 N ATOM 927 CA ASP A 56 15.375 -63.181 -20.283 1.00 65.32 C ATOM 928 C ASP A 56 14.992 -62.827 -21.717 1.00 31.33 C ATOM 929 O ASP A 56 13.988 -63.311 -22.238 1.00 55.42 O ATOM 930 CB ASP A 56 14.614 -62.288 -19.303 1.00 11.21 C ATOM 931 CG ASP A 56 13.129 -62.233 -19.603 1.00 72.21 C ATOM 932 OD1 ASP A 56 12.442 -63.254 -19.388 1.00 52.13 O ATOM 933 OD2 ASP A 56 12.653 -61.169 -20.052 1.00 65.51 O ATOM 0 H ASP A 56 17.124 -62.089 -19.902 1.00 62.43 H new ATOM 0 HA ASP A 56 15.104 -64.221 -20.100 1.00 65.32 H new ATOM 0 HB2 ASP A 56 14.763 -62.657 -18.288 1.00 11.21 H new ATOM 0 HB3 ASP A 56 15.027 -61.280 -19.339 1.00 11.21 H new ATOM 938 N ALA A 57 15.798 -61.980 -22.348 1.00 3.15 N ATOM 939 CA ALA A 57 15.544 -61.562 -23.721 1.00 11.05 C ATOM 940 C ALA A 57 15.376 -62.768 -24.639 1.00 42.52 C ATOM 941 O ALA A 57 14.661 -62.704 -25.638 1.00 33.40 O ATOM 942 CB ALA A 57 16.671 -60.670 -24.218 1.00 44.41 C ATOM 0 H ALA A 57 16.633 -61.570 -21.930 1.00 3.15 H new ATOM 0 HA ALA A 57 14.614 -60.994 -23.736 1.00 11.05 H new ATOM 0 HB1 ALA A 57 16.468 -60.365 -25.245 1.00 44.41 H new ATOM 0 HB2 ALA A 57 16.742 -59.786 -23.584 1.00 44.41 H new ATOM 0 HB3 ALA A 57 17.612 -61.219 -24.182 1.00 44.41 H new ATOM 948 N GLY A 58 16.042 -63.866 -24.295 1.00 11.24 N ATOM 949 CA GLY A 58 15.954 -65.070 -25.100 1.00 35.04 C ATOM 950 C GLY A 58 14.620 -65.774 -24.946 1.00 53.51 C ATOM 951 O GLY A 58 14.108 -66.365 -25.897 1.00 42.43 O ATOM 0 H GLY A 58 16.641 -63.943 -23.473 1.00 11.24 H new ATOM 0 HA2 GLY A 58 16.108 -64.814 -26.148 1.00 35.04 H new ATOM 0 HA3 GLY A 58 16.756 -65.752 -24.817 1.00 35.04 H new ATOM 955 N PHE A 59 14.055 -65.712 -23.745 1.00 11.02 N ATOM 956 CA PHE A 59 12.773 -66.351 -23.469 1.00 2.41 C ATOM 957 C PHE A 59 11.688 -65.816 -24.398 1.00 52.44 C ATOM 958 O PHE A 59 10.726 -66.516 -24.715 1.00 3.44 O ATOM 959 CB PHE A 59 12.369 -66.123 -22.011 1.00 24.13 C ATOM 960 CG PHE A 59 11.300 -67.062 -21.531 1.00 74.25 C ATOM 961 CD1 PHE A 59 11.633 -68.279 -20.959 1.00 10.01 C ATOM 962 CD2 PHE A 59 9.960 -66.728 -21.654 1.00 64.22 C ATOM 963 CE1 PHE A 59 10.651 -69.145 -20.516 1.00 70.35 C ATOM 964 CE2 PHE A 59 8.974 -67.590 -21.213 1.00 62.23 C ATOM 965 CZ PHE A 59 9.320 -68.801 -20.645 1.00 12.31 C ATOM 0 H PHE A 59 14.464 -65.226 -22.947 1.00 11.02 H new ATOM 0 HA PHE A 59 12.883 -67.421 -23.645 1.00 2.41 H new ATOM 0 HB2 PHE A 59 13.249 -66.233 -21.377 1.00 24.13 H new ATOM 0 HB3 PHE A 59 12.019 -65.097 -21.896 1.00 24.13 H new ATOM 0 HD1 PHE A 59 12.672 -68.554 -20.858 1.00 10.01 H new ATOM 0 HD2 PHE A 59 9.684 -65.784 -22.099 1.00 64.22 H new ATOM 0 HE1 PHE A 59 10.924 -70.090 -20.069 1.00 70.35 H new ATOM 0 HE2 PHE A 59 7.934 -67.317 -21.312 1.00 62.23 H new ATOM 0 HZ PHE A 59 8.551 -69.477 -20.303 1.00 12.31 H new ATOM 975 N MET A 60 11.850 -64.570 -24.832 1.00 15.33 N ATOM 976 CA MET A 60 10.884 -63.940 -25.725 1.00 61.43 C ATOM 977 C MET A 60 11.026 -64.479 -27.145 1.00 44.14 C ATOM 978 O MET A 60 10.060 -64.511 -27.908 1.00 23.41 O ATOM 979 CB MET A 60 11.069 -62.422 -25.722 1.00 53.34 C ATOM 980 CG MET A 60 9.854 -61.661 -26.229 1.00 43.14 C ATOM 981 SD MET A 60 10.087 -59.873 -26.188 1.00 65.41 S ATOM 982 CE MET A 60 8.410 -59.320 -25.893 1.00 52.12 C ATOM 0 H MET A 60 12.641 -63.977 -24.580 1.00 15.33 H new ATOM 0 HA MET A 60 9.883 -64.177 -25.363 1.00 61.43 H new ATOM 0 HB2 MET A 60 11.296 -62.094 -24.708 1.00 53.34 H new ATOM 0 HB3 MET A 60 11.931 -62.168 -26.340 1.00 53.34 H new ATOM 0 HG2 MET A 60 9.636 -61.972 -27.251 1.00 43.14 H new ATOM 0 HG3 MET A 60 8.987 -61.924 -25.624 1.00 43.14 H new ATOM 0 HE1 MET A 60 8.390 -58.231 -25.842 1.00 52.12 H new ATOM 0 HE2 MET A 60 7.767 -59.657 -26.706 1.00 52.12 H new ATOM 0 HE3 MET A 60 8.051 -59.734 -24.951 1.00 52.12 H new ATOM 992 N LYS A 61 12.237 -64.900 -27.495 1.00 30.40 N ATOM 993 CA LYS A 61 12.506 -65.439 -28.823 1.00 44.40 C ATOM 994 C LYS A 61 11.838 -66.798 -29.005 1.00 44.21 C ATOM 995 O LYS A 61 11.209 -67.057 -30.030 1.00 60.03 O ATOM 996 CB LYS A 61 14.015 -65.566 -29.048 1.00 53.41 C ATOM 997 CG LYS A 61 14.391 -65.870 -30.488 1.00 24.34 C ATOM 998 CD LYS A 61 14.346 -67.362 -30.772 1.00 60.20 C ATOM 999 CE LYS A 61 15.308 -67.747 -31.886 1.00 10.14 C ATOM 1000 NZ LYS A 61 14.947 -69.052 -32.504 1.00 73.34 N ATOM 0 H LYS A 61 13.048 -64.878 -26.877 1.00 30.40 H new ATOM 0 HA LYS A 61 12.092 -64.749 -29.558 1.00 44.40 H new ATOM 0 HB2 LYS A 61 14.499 -64.638 -28.743 1.00 53.41 H new ATOM 0 HB3 LYS A 61 14.405 -66.355 -28.405 1.00 53.41 H new ATOM 0 HG2 LYS A 61 13.709 -65.350 -31.161 1.00 24.34 H new ATOM 0 HG3 LYS A 61 15.392 -65.490 -30.692 1.00 24.34 H new ATOM 0 HD2 LYS A 61 14.597 -67.914 -29.866 1.00 60.20 H new ATOM 0 HD3 LYS A 61 13.332 -67.650 -31.050 1.00 60.20 H new ATOM 0 HE2 LYS A 61 15.307 -66.970 -32.651 1.00 10.14 H new ATOM 0 HE3 LYS A 61 16.321 -67.802 -31.488 1.00 10.14 H new ATOM 0 HZ1 LYS A 61 15.626 -69.279 -33.258 1.00 73.34 H new ATOM 0 HZ2 LYS A 61 14.972 -69.798 -31.780 1.00 73.34 H new ATOM 0 HZ3 LYS A 61 13.990 -68.993 -32.906 1.00 73.34 H new ATOM 1014 N GLN A 62 11.979 -67.660 -28.004 1.00 30.15 N ATOM 1015 CA GLN A 62 11.388 -68.992 -28.054 1.00 71.13 C ATOM 1016 C GLN A 62 9.872 -68.921 -27.905 1.00 12.14 C ATOM 1017 O GLN A 62 9.146 -69.769 -28.424 1.00 62.22 O ATOM 1018 CB GLN A 62 11.980 -69.878 -26.956 1.00 54.24 C ATOM 1019 CG GLN A 62 13.336 -70.465 -27.313 1.00 52.41 C ATOM 1020 CD GLN A 62 14.485 -69.551 -26.935 1.00 12.21 C ATOM 1021 OE1 GLN A 62 14.484 -68.944 -25.863 1.00 60.33 O ATOM 1022 NE2 GLN A 62 15.474 -69.447 -27.815 1.00 73.31 N ATOM 0 H GLN A 62 12.497 -67.460 -27.148 1.00 30.15 H new ATOM 0 HA GLN A 62 11.619 -69.428 -29.026 1.00 71.13 H new ATOM 0 HB2 GLN A 62 12.076 -69.293 -26.041 1.00 54.24 H new ATOM 0 HB3 GLN A 62 11.286 -70.691 -26.743 1.00 54.24 H new ATOM 0 HG2 GLN A 62 13.457 -71.423 -26.808 1.00 52.41 H new ATOM 0 HG3 GLN A 62 13.371 -70.663 -28.384 1.00 52.41 H new ATOM 0 HE21 GLN A 62 15.434 -69.968 -28.691 1.00 73.31 H new ATOM 0 HE22 GLN A 62 16.274 -68.846 -27.615 1.00 73.31 H new ATOM 1031 N TYR A 63 9.400 -67.905 -27.191 1.00 51.54 N ATOM 1032 CA TYR A 63 7.970 -67.724 -26.971 1.00 31.31 C ATOM 1033 C TYR A 63 7.262 -67.347 -28.269 1.00 31.14 C ATOM 1034 O TYR A 63 6.075 -67.620 -28.444 1.00 23.40 O ATOM 1035 CB TYR A 63 7.728 -66.647 -25.913 1.00 14.42 C ATOM 1036 CG TYR A 63 6.307 -66.613 -25.397 1.00 54.13 C ATOM 1037 CD1 TYR A 63 5.843 -67.583 -24.517 1.00 1.10 C ATOM 1038 CD2 TYR A 63 5.427 -65.612 -25.791 1.00 42.11 C ATOM 1039 CE1 TYR A 63 4.545 -67.557 -24.044 1.00 3.31 C ATOM 1040 CE2 TYR A 63 4.128 -65.577 -25.322 1.00 4.10 C ATOM 1041 CZ TYR A 63 3.692 -66.551 -24.449 1.00 21.42 C ATOM 1042 OH TYR A 63 2.399 -66.521 -23.980 1.00 54.13 O ATOM 0 H TYR A 63 9.987 -67.194 -26.755 1.00 51.54 H new ATOM 0 HA TYR A 63 7.560 -68.670 -26.617 1.00 31.31 H new ATOM 0 HB2 TYR A 63 8.406 -66.813 -25.076 1.00 14.42 H new ATOM 0 HB3 TYR A 63 7.976 -65.673 -26.335 1.00 14.42 H new ATOM 0 HD1 TYR A 63 6.509 -68.371 -24.197 1.00 1.10 H new ATOM 0 HD2 TYR A 63 5.765 -64.848 -26.476 1.00 42.11 H new ATOM 0 HE1 TYR A 63 4.200 -68.320 -23.361 1.00 3.31 H new ATOM 0 HE2 TYR A 63 3.458 -64.791 -25.637 1.00 4.10 H new ATOM 0 HH TYR A 63 1.931 -65.749 -24.360 1.00 54.13 H new ATOM 1052 N GLY A 64 8.001 -66.717 -29.177 1.00 11.22 N ATOM 1053 CA GLY A 64 7.429 -66.312 -30.448 1.00 33.14 C ATOM 1054 C GLY A 64 7.838 -67.226 -31.585 1.00 64.13 C ATOM 1055 O GLY A 64 9.025 -67.372 -31.875 1.00 63.20 O ATOM 0 H GLY A 64 8.986 -66.480 -29.055 1.00 11.22 H new ATOM 0 HA2 GLY A 64 6.342 -66.302 -30.367 1.00 33.14 H new ATOM 0 HA3 GLY A 64 7.741 -65.293 -30.675 1.00 33.14 H new