USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 355 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: S 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: S 18 THR OG1 : rot 72:sc= 1.08 USER MOD Set 2.1: S 6 SER OG : rot 180:sc= -0.152 USER MOD Set 2.2: S 7 SER OG : rot 15:sc= 0.577 USER MOD Single : S 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 2 SER OG : rot 180:sc= 0 USER MOD Single : S 5 TYR OH : rot 130:sc= -0.427! USER MOD Single : S 9 THR OG1 : rot 180:sc= -0.116 USER MOD Single : S 12 GLN : amide:sc= -9.23! C(o=-9.2!,f=-9.3!) USER MOD Single : S 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 21 ASN : amide:sc= -0.0779 X(o=-0.078,f=0) USER MOD Single : S 23 SER OG : rot 180:sc= 0.0906 USER MOD Single : S 28 LYS NZ :NH3+ -142:sc= 0.397 (180deg=-3.15!) USER MOD Single : S 29 ASN : amide:sc= 0.725 K(o=0.73,f=-5.3!) USER MOD Single : S 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : S 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 42 SER OG : rot 180:sc= 0 USER MOD Single : S 43 LYS NZ :NH3+ -119:sc= -0.0412 (180deg=-0.472) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY S 1 33.544 18.053 28.595 1.00 0.00 N ATOM 2 CA GLY S 1 33.293 17.647 27.184 1.00 0.00 C ATOM 3 C GLY S 1 32.978 16.151 27.130 1.00 0.00 C ATOM 4 O GLY S 1 33.863 15.321 27.076 1.00 0.00 O ATOM 0 H1 GLY S 1 33.758 19.070 28.631 1.00 0.00 H new ATOM 0 H2 GLY S 1 32.699 17.857 29.168 1.00 0.00 H new ATOM 0 H3 GLY S 1 34.351 17.516 28.972 1.00 0.00 H new ATOM 0 HA2 GLY S 1 32.462 18.219 26.773 1.00 0.00 H new ATOM 0 HA3 GLY S 1 34.166 17.868 26.570 1.00 0.00 H new ATOM 10 N SER S 2 31.721 15.800 27.144 1.00 0.00 N ATOM 11 CA SER S 2 31.349 14.357 27.093 1.00 0.00 C ATOM 12 C SER S 2 29.990 14.186 26.408 1.00 0.00 C ATOM 13 O SER S 2 28.952 14.329 27.023 1.00 0.00 O ATOM 14 CB SER S 2 31.272 13.915 28.554 1.00 0.00 C ATOM 15 OG SER S 2 32.203 12.864 28.776 1.00 0.00 O ATOM 0 H SER S 2 30.936 16.449 27.189 1.00 0.00 H new ATOM 0 HA SER S 2 32.068 13.765 26.526 1.00 0.00 H new ATOM 0 HB2 SER S 2 31.491 14.756 29.212 1.00 0.00 H new ATOM 0 HB3 SER S 2 30.263 13.579 28.792 1.00 0.00 H new ATOM 0 HG SER S 2 32.158 12.579 29.713 1.00 0.00 H new ATOM 21 N ALA S 3 29.988 13.886 25.138 1.00 0.00 N ATOM 22 CA ALA S 3 28.694 13.711 24.417 1.00 0.00 C ATOM 23 C ALA S 3 28.904 12.883 23.143 1.00 0.00 C ATOM 24 O ALA S 3 29.586 11.877 23.152 1.00 0.00 O ATOM 25 CB ALA S 3 28.243 15.132 24.075 1.00 0.00 C ATOM 0 H ALA S 3 30.824 13.755 24.569 1.00 0.00 H new ATOM 0 HA ALA S 3 27.952 13.181 25.014 1.00 0.00 H new ATOM 0 HB1 ALA S 3 27.294 15.094 23.541 1.00 0.00 H new ATOM 0 HB2 ALA S 3 28.119 15.706 24.994 1.00 0.00 H new ATOM 0 HB3 ALA S 3 28.994 15.611 23.447 1.00 0.00 H new ATOM 31 N ASP S 4 28.323 13.295 22.048 1.00 0.00 N ATOM 32 CA ASP S 4 28.491 12.527 20.777 1.00 0.00 C ATOM 33 C ASP S 4 29.257 13.360 19.745 1.00 0.00 C ATOM 34 O ASP S 4 30.469 13.368 19.716 1.00 0.00 O ATOM 35 CB ASP S 4 27.075 12.212 20.265 1.00 0.00 C ATOM 36 CG ASP S 4 26.111 13.346 20.631 1.00 0.00 C ATOM 37 OD1 ASP S 4 26.511 14.494 20.524 1.00 0.00 O ATOM 38 OD2 ASP S 4 24.990 13.045 21.008 1.00 0.00 O ATOM 0 H ASP S 4 27.740 14.129 21.977 1.00 0.00 H new ATOM 0 HA ASP S 4 29.062 11.613 20.944 1.00 0.00 H new ATOM 0 HB2 ASP S 4 27.094 12.077 19.184 1.00 0.00 H new ATOM 0 HB3 ASP S 4 26.725 11.275 20.697 1.00 0.00 H new ATOM 43 N TYR S 5 28.548 14.044 18.891 1.00 0.00 N ATOM 44 CA TYR S 5 29.207 14.861 17.826 1.00 0.00 C ATOM 45 C TYR S 5 30.301 15.750 18.408 1.00 0.00 C ATOM 46 O TYR S 5 31.242 16.090 17.716 1.00 0.00 O ATOM 47 CB TYR S 5 28.092 15.732 17.258 1.00 0.00 C ATOM 48 CG TYR S 5 26.890 14.873 16.983 1.00 0.00 C ATOM 49 CD1 TYR S 5 27.050 13.648 16.330 1.00 0.00 C ATOM 50 CD2 TYR S 5 25.620 15.297 17.388 1.00 0.00 C ATOM 51 CE1 TYR S 5 25.934 12.842 16.075 1.00 0.00 C ATOM 52 CE2 TYR S 5 24.503 14.491 17.135 1.00 0.00 C ATOM 53 CZ TYR S 5 24.660 13.264 16.478 1.00 0.00 C ATOM 54 OH TYR S 5 23.560 12.469 16.230 1.00 0.00 O ATOM 0 H TYR S 5 27.528 14.074 18.883 1.00 0.00 H new ATOM 0 HA TYR S 5 29.680 14.228 17.075 1.00 0.00 H new ATOM 0 HB2 TYR S 5 27.836 16.523 17.963 1.00 0.00 H new ATOM 0 HB3 TYR S 5 28.425 16.218 16.341 1.00 0.00 H new ATOM 0 HD1 TYR S 5 28.033 13.323 16.022 1.00 0.00 H new ATOM 0 HD2 TYR S 5 25.501 16.243 17.894 1.00 0.00 H new ATOM 0 HE1 TYR S 5 26.055 11.896 15.568 1.00 0.00 H new ATOM 0 HE2 TYR S 5 23.521 14.815 17.446 1.00 0.00 H new ATOM 0 HH TYR S 5 23.041 12.363 17.054 1.00 0.00 H new ATOM 64 N SER S 6 30.165 16.116 19.666 1.00 0.00 N ATOM 65 CA SER S 6 31.167 16.995 20.361 1.00 0.00 C ATOM 66 C SER S 6 32.387 17.287 19.481 1.00 0.00 C ATOM 67 O SER S 6 32.646 18.420 19.124 1.00 0.00 O ATOM 68 CB SER S 6 31.586 16.200 21.597 1.00 0.00 C ATOM 69 OG SER S 6 32.977 16.385 21.825 1.00 0.00 O ATOM 0 H SER S 6 29.381 15.834 20.254 1.00 0.00 H new ATOM 0 HA SER S 6 30.738 17.967 20.603 1.00 0.00 H new ATOM 0 HB2 SER S 6 31.016 16.530 22.466 1.00 0.00 H new ATOM 0 HB3 SER S 6 31.367 15.142 21.455 1.00 0.00 H new ATOM 0 HG SER S 6 33.249 15.878 22.618 1.00 0.00 H new ATOM 75 N SER S 7 33.134 16.278 19.120 1.00 0.00 N ATOM 76 CA SER S 7 34.325 16.517 18.256 1.00 0.00 C ATOM 77 C SER S 7 34.664 15.272 17.426 1.00 0.00 C ATOM 78 O SER S 7 35.782 14.796 17.451 1.00 0.00 O ATOM 79 CB SER S 7 35.459 16.832 19.231 1.00 0.00 C ATOM 80 OG SER S 7 35.341 18.179 19.669 1.00 0.00 O ATOM 0 H SER S 7 32.973 15.306 19.384 1.00 0.00 H new ATOM 0 HA SER S 7 34.152 17.324 17.543 1.00 0.00 H new ATOM 0 HB2 SER S 7 35.419 16.155 20.084 1.00 0.00 H new ATOM 0 HB3 SER S 7 36.423 16.678 18.747 1.00 0.00 H new ATOM 0 HG SER S 7 34.452 18.521 19.439 1.00 0.00 H new ATOM 86 N LEU S 8 33.729 14.743 16.675 1.00 0.00 N ATOM 87 CA LEU S 8 34.067 13.534 15.847 1.00 0.00 C ATOM 88 C LEU S 8 34.949 13.963 14.675 1.00 0.00 C ATOM 89 O LEU S 8 35.170 15.134 14.452 1.00 0.00 O ATOM 90 CB LEU S 8 32.755 12.938 15.288 1.00 0.00 C ATOM 91 CG LEU S 8 31.548 13.316 16.140 1.00 0.00 C ATOM 92 CD1 LEU S 8 30.362 12.425 15.766 1.00 0.00 C ATOM 93 CD2 LEU S 8 31.890 13.106 17.615 1.00 0.00 C ATOM 0 H LEU S 8 32.770 15.082 16.597 1.00 0.00 H new ATOM 0 HA LEU S 8 34.590 12.797 16.456 1.00 0.00 H new ATOM 0 HB2 LEU S 8 32.603 13.289 14.267 1.00 0.00 H new ATOM 0 HB3 LEU S 8 32.841 11.852 15.242 1.00 0.00 H new ATOM 0 HG LEU S 8 31.289 14.360 15.965 1.00 0.00 H new ATOM 0 HD11 LEU S 8 29.499 12.694 16.374 1.00 0.00 H new ATOM 0 HD12 LEU S 8 30.121 12.564 14.712 1.00 0.00 H new ATOM 0 HD13 LEU S 8 30.620 11.381 15.945 1.00 0.00 H new ATOM 0 HD21 LEU S 8 31.031 13.375 18.230 1.00 0.00 H new ATOM 0 HD22 LEU S 8 32.144 12.060 17.784 1.00 0.00 H new ATOM 0 HD23 LEU S 8 32.739 13.734 17.885 1.00 0.00 H new ATOM 105 N THR S 9 35.425 13.030 13.902 1.00 0.00 N ATOM 106 CA THR S 9 36.252 13.411 12.720 1.00 0.00 C ATOM 107 C THR S 9 35.299 13.802 11.586 1.00 0.00 C ATOM 108 O THR S 9 34.235 13.235 11.443 1.00 0.00 O ATOM 109 CB THR S 9 37.081 12.175 12.358 1.00 0.00 C ATOM 110 OG1 THR S 9 37.643 12.346 11.064 1.00 0.00 O ATOM 111 CG2 THR S 9 36.192 10.933 12.366 1.00 0.00 C ATOM 0 H THR S 9 35.281 12.029 14.033 1.00 0.00 H new ATOM 0 HA THR S 9 36.915 14.254 12.913 1.00 0.00 H new ATOM 0 HB THR S 9 37.878 12.050 13.091 1.00 0.00 H new ATOM 0 HG1 THR S 9 38.175 11.557 10.832 1.00 0.00 H new ATOM 0 HG21 THR S 9 36.788 10.057 12.108 1.00 0.00 H new ATOM 0 HG22 THR S 9 35.762 10.800 13.359 1.00 0.00 H new ATOM 0 HG23 THR S 9 35.391 11.054 11.637 1.00 0.00 H new ATOM 119 N VAL S 10 35.647 14.773 10.795 1.00 0.00 N ATOM 120 CA VAL S 10 34.725 15.207 9.714 1.00 0.00 C ATOM 121 C VAL S 10 34.206 14.007 8.918 1.00 0.00 C ATOM 122 O VAL S 10 33.065 13.984 8.493 1.00 0.00 O ATOM 123 CB VAL S 10 35.576 16.120 8.837 1.00 0.00 C ATOM 124 CG1 VAL S 10 36.822 15.368 8.371 1.00 0.00 C ATOM 125 CG2 VAL S 10 34.760 16.554 7.625 1.00 0.00 C ATOM 0 H VAL S 10 36.528 15.284 10.849 1.00 0.00 H new ATOM 0 HA VAL S 10 33.839 15.711 10.101 1.00 0.00 H new ATOM 0 HB VAL S 10 35.878 16.997 9.409 1.00 0.00 H new ATOM 0 HG11 VAL S 10 37.429 16.022 7.745 1.00 0.00 H new ATOM 0 HG12 VAL S 10 37.403 15.055 9.238 1.00 0.00 H new ATOM 0 HG13 VAL S 10 36.524 14.490 7.797 1.00 0.00 H new ATOM 0 HG21 VAL S 10 35.364 17.207 6.995 1.00 0.00 H new ATOM 0 HG22 VAL S 10 34.460 15.675 7.055 1.00 0.00 H new ATOM 0 HG23 VAL S 10 33.872 17.091 7.958 1.00 0.00 H new ATOM 135 N VAL S 11 35.014 13.006 8.716 1.00 0.00 N ATOM 136 CA VAL S 11 34.530 11.827 7.952 1.00 0.00 C ATOM 137 C VAL S 11 33.427 11.100 8.736 1.00 0.00 C ATOM 138 O VAL S 11 32.390 10.753 8.193 1.00 0.00 O ATOM 139 CB VAL S 11 35.768 10.941 7.777 1.00 0.00 C ATOM 140 CG1 VAL S 11 36.009 10.112 9.038 1.00 0.00 C ATOM 141 CG2 VAL S 11 35.554 10.009 6.587 1.00 0.00 C ATOM 0 H VAL S 11 35.979 12.953 9.043 1.00 0.00 H new ATOM 0 HA VAL S 11 34.092 12.099 6.992 1.00 0.00 H new ATOM 0 HB VAL S 11 36.638 11.574 7.601 1.00 0.00 H new ATOM 0 HG11 VAL S 11 36.891 9.487 8.900 1.00 0.00 H new ATOM 0 HG12 VAL S 11 36.165 10.778 9.887 1.00 0.00 H new ATOM 0 HG13 VAL S 11 35.142 9.479 9.228 1.00 0.00 H new ATOM 0 HG21 VAL S 11 36.432 9.376 6.458 1.00 0.00 H new ATOM 0 HG22 VAL S 11 34.679 9.384 6.767 1.00 0.00 H new ATOM 0 HG23 VAL S 11 35.397 10.601 5.685 1.00 0.00 H new ATOM 151 N GLN S 12 33.621 10.871 10.009 1.00 0.00 N ATOM 152 CA GLN S 12 32.563 10.174 10.783 1.00 0.00 C ATOM 153 C GLN S 12 31.373 11.120 11.011 1.00 0.00 C ATOM 154 O GLN S 12 30.234 10.702 10.971 1.00 0.00 O ATOM 155 CB GLN S 12 33.246 9.690 12.074 1.00 0.00 C ATOM 156 CG GLN S 12 32.962 10.608 13.257 1.00 0.00 C ATOM 157 CD GLN S 12 31.968 9.914 14.189 1.00 0.00 C ATOM 158 OE1 GLN S 12 32.121 9.936 15.395 1.00 0.00 O ATOM 159 NE2 GLN S 12 30.952 9.277 13.676 1.00 0.00 N ATOM 0 H GLN S 12 34.454 11.133 10.536 1.00 0.00 H new ATOM 0 HA GLN S 12 32.137 9.316 10.264 1.00 0.00 H new ATOM 0 HB2 GLN S 12 32.903 8.682 12.308 1.00 0.00 H new ATOM 0 HB3 GLN S 12 34.322 9.631 11.913 1.00 0.00 H new ATOM 0 HG2 GLN S 12 33.885 10.834 13.790 1.00 0.00 H new ATOM 0 HG3 GLN S 12 32.554 11.557 12.909 1.00 0.00 H new ATOM 0 HE21 GLN S 12 30.821 9.257 12.665 1.00 0.00 H new ATOM 0 HE22 GLN S 12 30.289 8.799 14.286 1.00 0.00 H new ATOM 168 N LEU S 13 31.611 12.403 11.192 1.00 0.00 N ATOM 169 CA LEU S 13 30.457 13.339 11.357 1.00 0.00 C ATOM 170 C LEU S 13 29.604 13.205 10.092 1.00 0.00 C ATOM 171 O LEU S 13 28.380 13.168 10.126 1.00 0.00 O ATOM 172 CB LEU S 13 31.061 14.754 11.449 1.00 0.00 C ATOM 173 CG LEU S 13 31.450 15.098 12.889 1.00 0.00 C ATOM 174 CD1 LEU S 13 32.971 15.195 12.988 1.00 0.00 C ATOM 175 CD2 LEU S 13 30.859 16.458 13.270 1.00 0.00 C ATOM 0 H LEU S 13 32.536 12.831 11.231 1.00 0.00 H new ATOM 0 HA LEU S 13 29.848 13.134 12.237 1.00 0.00 H new ATOM 0 HB2 LEU S 13 31.939 14.820 10.807 1.00 0.00 H new ATOM 0 HB3 LEU S 13 30.341 15.484 11.080 1.00 0.00 H new ATOM 0 HG LEU S 13 31.071 14.324 13.557 1.00 0.00 H new ATOM 0 HD11 LEU S 13 33.254 15.440 14.012 1.00 0.00 H new ATOM 0 HD12 LEU S 13 33.416 14.240 12.707 1.00 0.00 H new ATOM 0 HD13 LEU S 13 33.330 15.974 12.316 1.00 0.00 H new ATOM 0 HD21 LEU S 13 31.137 16.701 14.296 1.00 0.00 H new ATOM 0 HD22 LEU S 13 31.246 17.224 12.598 1.00 0.00 H new ATOM 0 HD23 LEU S 13 29.773 16.418 13.188 1.00 0.00 H new ATOM 187 N LYS S 14 30.263 13.096 8.968 1.00 0.00 N ATOM 188 CA LYS S 14 29.533 12.920 7.688 1.00 0.00 C ATOM 189 C LYS S 14 28.886 11.538 7.666 1.00 0.00 C ATOM 190 O LYS S 14 27.848 11.343 7.073 1.00 0.00 O ATOM 191 CB LYS S 14 30.600 13.038 6.598 1.00 0.00 C ATOM 192 CG LYS S 14 29.933 13.403 5.269 1.00 0.00 C ATOM 193 CD LYS S 14 30.671 12.715 4.120 1.00 0.00 C ATOM 194 CE LYS S 14 29.799 12.743 2.863 1.00 0.00 C ATOM 195 NZ LYS S 14 29.798 11.340 2.363 1.00 0.00 N ATOM 0 H LYS S 14 31.279 13.122 8.886 1.00 0.00 H new ATOM 0 HA LYS S 14 28.740 13.655 7.548 1.00 0.00 H new ATOM 0 HB2 LYS S 14 31.332 13.798 6.871 1.00 0.00 H new ATOM 0 HB3 LYS S 14 31.140 12.097 6.500 1.00 0.00 H new ATOM 0 HG2 LYS S 14 28.887 13.096 5.279 1.00 0.00 H new ATOM 0 HG3 LYS S 14 29.947 14.484 5.128 1.00 0.00 H new ATOM 0 HD2 LYS S 14 31.619 13.219 3.929 1.00 0.00 H new ATOM 0 HD3 LYS S 14 30.906 11.685 4.390 1.00 0.00 H new ATOM 0 HE2 LYS S 14 28.788 13.081 3.091 1.00 0.00 H new ATOM 0 HE3 LYS S 14 30.203 13.427 2.117 1.00 0.00 H new ATOM 0 HZ1 LYS S 14 29.220 11.279 1.501 1.00 0.00 H new ATOM 0 HZ2 LYS S 14 30.772 11.048 2.147 1.00 0.00 H new ATOM 0 HZ3 LYS S 14 29.401 10.712 3.091 1.00 0.00 H new ATOM 209 N ASP S 15 29.490 10.572 8.309 1.00 0.00 N ATOM 210 CA ASP S 15 28.886 9.210 8.317 1.00 0.00 C ATOM 211 C ASP S 15 27.549 9.226 9.069 1.00 0.00 C ATOM 212 O ASP S 15 26.549 8.741 8.574 1.00 0.00 O ATOM 213 CB ASP S 15 29.896 8.334 9.052 1.00 0.00 C ATOM 214 CG ASP S 15 30.673 7.488 8.041 1.00 0.00 C ATOM 215 OD1 ASP S 15 31.601 8.014 7.447 1.00 0.00 O ATOM 216 OD2 ASP S 15 30.328 6.330 7.878 1.00 0.00 O ATOM 0 H ASP S 15 30.366 10.667 8.823 1.00 0.00 H new ATOM 0 HA ASP S 15 28.682 8.845 7.310 1.00 0.00 H new ATOM 0 HB2 ASP S 15 30.583 8.956 9.625 1.00 0.00 H new ATOM 0 HB3 ASP S 15 29.382 7.688 9.764 1.00 0.00 H new ATOM 221 N LEU S 16 27.505 9.784 10.258 1.00 0.00 N ATOM 222 CA LEU S 16 26.206 9.808 10.987 1.00 0.00 C ATOM 223 C LEU S 16 25.198 10.660 10.218 1.00 0.00 C ATOM 224 O LEU S 16 24.062 10.269 10.030 1.00 0.00 O ATOM 225 CB LEU S 16 26.450 10.407 12.390 1.00 0.00 C ATOM 226 CG LEU S 16 27.604 11.411 12.408 1.00 0.00 C ATOM 227 CD1 LEU S 16 27.186 12.649 13.200 1.00 0.00 C ATOM 228 CD2 LEU S 16 28.818 10.773 13.085 1.00 0.00 C ATOM 0 H LEU S 16 28.294 10.213 10.741 1.00 0.00 H new ATOM 0 HA LEU S 16 25.804 8.799 11.079 1.00 0.00 H new ATOM 0 HB2 LEU S 16 25.540 10.899 12.734 1.00 0.00 H new ATOM 0 HB3 LEU S 16 26.663 9.602 13.093 1.00 0.00 H new ATOM 0 HG LEU S 16 27.856 11.694 11.386 1.00 0.00 H new ATOM 0 HD11 LEU S 16 28.007 13.366 13.214 1.00 0.00 H new ATOM 0 HD12 LEU S 16 26.314 13.104 12.730 1.00 0.00 H new ATOM 0 HD13 LEU S 16 26.938 12.361 14.222 1.00 0.00 H new ATOM 0 HD21 LEU S 16 29.643 11.486 13.100 1.00 0.00 H new ATOM 0 HD22 LEU S 16 28.560 10.495 14.107 1.00 0.00 H new ATOM 0 HD23 LEU S 16 29.117 9.883 12.531 1.00 0.00 H new ATOM 240 N LEU S 17 25.595 11.816 9.750 1.00 0.00 N ATOM 241 CA LEU S 17 24.631 12.656 8.990 1.00 0.00 C ATOM 242 C LEU S 17 24.286 11.983 7.663 1.00 0.00 C ATOM 243 O LEU S 17 23.162 12.041 7.204 1.00 0.00 O ATOM 244 CB LEU S 17 25.349 13.992 8.808 1.00 0.00 C ATOM 245 CG LEU S 17 24.918 14.927 9.935 1.00 0.00 C ATOM 246 CD1 LEU S 17 25.399 16.335 9.642 1.00 0.00 C ATOM 247 CD2 LEU S 17 23.397 14.946 10.104 1.00 0.00 C ATOM 0 H LEU S 17 26.531 12.207 9.860 1.00 0.00 H new ATOM 0 HA LEU S 17 23.678 12.796 9.500 1.00 0.00 H new ATOM 0 HB2 LEU S 17 26.429 13.848 8.827 1.00 0.00 H new ATOM 0 HB3 LEU S 17 25.102 14.426 7.839 1.00 0.00 H new ATOM 0 HG LEU S 17 25.362 14.557 10.859 1.00 0.00 H new ATOM 0 HD11 LEU S 17 25.090 17.000 10.448 1.00 0.00 H new ATOM 0 HD12 LEU S 17 26.486 16.339 9.565 1.00 0.00 H new ATOM 0 HD13 LEU S 17 24.967 16.679 8.702 1.00 0.00 H new ATOM 0 HD21 LEU S 17 23.130 15.623 10.915 1.00 0.00 H new ATOM 0 HD22 LEU S 17 22.932 15.287 9.179 1.00 0.00 H new ATOM 0 HD23 LEU S 17 23.044 13.942 10.338 1.00 0.00 H new ATOM 259 N THR S 18 25.218 11.302 7.063 1.00 0.00 N ATOM 260 CA THR S 18 24.895 10.593 5.799 1.00 0.00 C ATOM 261 C THR S 18 23.783 9.592 6.102 1.00 0.00 C ATOM 262 O THR S 18 22.821 9.466 5.369 1.00 0.00 O ATOM 263 CB THR S 18 26.183 9.875 5.393 1.00 0.00 C ATOM 264 OG1 THR S 18 27.087 10.812 4.825 1.00 0.00 O ATOM 265 CG2 THR S 18 25.862 8.787 4.368 1.00 0.00 C ATOM 0 H THR S 18 26.180 11.206 7.389 1.00 0.00 H new ATOM 0 HA THR S 18 24.558 11.253 5.000 1.00 0.00 H new ATOM 0 HB THR S 18 26.637 9.419 6.273 1.00 0.00 H new ATOM 0 HG1 THR S 18 27.446 11.389 5.531 1.00 0.00 H new ATOM 0 HG21 THR S 18 26.781 8.276 4.080 1.00 0.00 H new ATOM 0 HG22 THR S 18 25.169 8.068 4.805 1.00 0.00 H new ATOM 0 HG23 THR S 18 25.407 9.240 3.487 1.00 0.00 H new ATOM 273 N LYS S 19 23.900 8.900 7.207 1.00 0.00 N ATOM 274 CA LYS S 19 22.844 7.927 7.599 1.00 0.00 C ATOM 275 C LYS S 19 21.657 8.682 8.205 1.00 0.00 C ATOM 276 O LYS S 19 20.583 8.139 8.376 1.00 0.00 O ATOM 277 CB LYS S 19 23.501 7.024 8.643 1.00 0.00 C ATOM 278 CG LYS S 19 22.853 5.639 8.600 1.00 0.00 C ATOM 279 CD LYS S 19 23.705 4.651 9.399 1.00 0.00 C ATOM 280 CE LYS S 19 24.500 3.766 8.436 1.00 0.00 C ATOM 281 NZ LYS S 19 24.998 2.638 9.272 1.00 0.00 N ATOM 0 H LYS S 19 24.685 8.970 7.854 1.00 0.00 H new ATOM 0 HA LYS S 19 22.466 7.351 6.754 1.00 0.00 H new ATOM 0 HB2 LYS S 19 24.570 6.943 8.448 1.00 0.00 H new ATOM 0 HB3 LYS S 19 23.390 7.458 9.637 1.00 0.00 H new ATOM 0 HG2 LYS S 19 21.846 5.684 9.014 1.00 0.00 H new ATOM 0 HG3 LYS S 19 22.759 5.302 7.568 1.00 0.00 H new ATOM 0 HD2 LYS S 19 24.385 5.191 10.058 1.00 0.00 H new ATOM 0 HD3 LYS S 19 23.068 4.035 10.033 1.00 0.00 H new ATOM 0 HE2 LYS S 19 23.872 3.406 7.621 1.00 0.00 H new ATOM 0 HE3 LYS S 19 25.325 4.316 7.984 1.00 0.00 H new ATOM 0 HZ1 LYS S 19 25.554 1.987 8.681 1.00 0.00 H new ATOM 0 HZ2 LYS S 19 25.598 3.010 10.035 1.00 0.00 H new ATOM 0 HZ3 LYS S 19 24.190 2.128 9.684 1.00 0.00 H new ATOM 295 N ARG S 20 21.849 9.934 8.535 1.00 0.00 N ATOM 296 CA ARG S 20 20.739 10.734 9.136 1.00 0.00 C ATOM 297 C ARG S 20 19.886 11.366 8.035 1.00 0.00 C ATOM 298 O ARG S 20 19.031 12.188 8.299 1.00 0.00 O ATOM 299 CB ARG S 20 21.444 11.833 9.940 1.00 0.00 C ATOM 300 CG ARG S 20 20.737 12.035 11.280 1.00 0.00 C ATOM 301 CD ARG S 20 21.342 13.249 11.990 1.00 0.00 C ATOM 302 NE ARG S 20 20.530 13.415 13.227 1.00 0.00 N ATOM 303 CZ ARG S 20 21.038 13.100 14.387 1.00 0.00 C ATOM 304 NH1 ARG S 20 20.622 12.034 15.014 1.00 0.00 N ATOM 305 NH2 ARG S 20 21.963 13.851 14.919 1.00 0.00 N ATOM 0 H ARG S 20 22.728 10.437 8.414 1.00 0.00 H new ATOM 0 HA ARG S 20 20.077 10.123 9.750 1.00 0.00 H new ATOM 0 HB2 ARG S 20 22.486 11.561 10.107 1.00 0.00 H new ATOM 0 HB3 ARG S 20 21.444 12.765 9.375 1.00 0.00 H new ATOM 0 HG2 ARG S 20 19.669 12.186 11.122 1.00 0.00 H new ATOM 0 HG3 ARG S 20 20.845 11.145 11.900 1.00 0.00 H new ATOM 0 HD2 ARG S 20 22.393 13.085 12.227 1.00 0.00 H new ATOM 0 HD3 ARG S 20 21.292 14.139 11.362 1.00 0.00 H new ATOM 0 HE ARG S 20 19.577 13.775 13.168 1.00 0.00 H new ATOM 0 HH11 ARG S 20 19.900 11.447 14.597 1.00 0.00 H new ATOM 0 HH12 ARG S 20 21.019 11.788 15.921 1.00 0.00 H new ATOM 0 HH21 ARG S 20 22.289 14.684 14.428 1.00 0.00 H new ATOM 0 HH22 ARG S 20 22.360 13.605 15.826 1.00 0.00 H new ATOM 319 N ASN S 21 20.127 11.018 6.800 1.00 0.00 N ATOM 320 CA ASN S 21 19.345 11.637 5.699 1.00 0.00 C ATOM 321 C ASN S 21 19.678 13.121 5.680 1.00 0.00 C ATOM 322 O ASN S 21 18.944 13.941 5.162 1.00 0.00 O ATOM 323 CB ASN S 21 17.877 11.408 6.063 1.00 0.00 C ATOM 324 CG ASN S 21 17.108 10.958 4.819 1.00 0.00 C ATOM 325 OD1 ASN S 21 16.367 9.997 4.864 1.00 0.00 O ATOM 326 ND2 ASN S 21 17.256 11.617 3.702 1.00 0.00 N ATOM 0 H ASN S 21 20.828 10.336 6.510 1.00 0.00 H new ATOM 0 HA ASN S 21 19.563 11.221 4.716 1.00 0.00 H new ATOM 0 HB2 ASN S 21 17.799 10.653 6.845 1.00 0.00 H new ATOM 0 HB3 ASN S 21 17.442 12.325 6.461 1.00 0.00 H new ATOM 0 HD21 ASN S 21 16.749 11.325 2.866 1.00 0.00 H new ATOM 0 HD22 ASN S 21 17.879 12.424 3.665 1.00 0.00 H new ATOM 333 N LEU S 22 20.791 13.459 6.265 1.00 0.00 N ATOM 334 CA LEU S 22 21.219 14.874 6.328 1.00 0.00 C ATOM 335 C LEU S 22 22.737 14.923 6.401 1.00 0.00 C ATOM 336 O LEU S 22 23.313 14.345 7.283 1.00 0.00 O ATOM 337 CB LEU S 22 20.621 15.388 7.641 1.00 0.00 C ATOM 338 CG LEU S 22 20.842 16.900 7.789 1.00 0.00 C ATOM 339 CD1 LEU S 22 22.223 17.154 8.399 1.00 0.00 C ATOM 340 CD2 LEU S 22 20.754 17.588 6.421 1.00 0.00 C ATOM 0 H LEU S 22 21.430 12.800 6.709 1.00 0.00 H new ATOM 0 HA LEU S 22 20.901 15.461 5.467 1.00 0.00 H new ATOM 0 HB2 LEU S 22 19.554 15.168 7.670 1.00 0.00 H new ATOM 0 HB3 LEU S 22 21.077 14.866 8.482 1.00 0.00 H new ATOM 0 HG LEU S 22 20.069 17.309 8.440 1.00 0.00 H new ATOM 0 HD11 LEU S 22 22.382 18.227 8.505 1.00 0.00 H new ATOM 0 HD12 LEU S 22 22.281 16.680 9.379 1.00 0.00 H new ATOM 0 HD13 LEU S 22 22.991 16.736 7.748 1.00 0.00 H new ATOM 0 HD21 LEU S 22 20.913 18.660 6.542 1.00 0.00 H new ATOM 0 HD22 LEU S 22 21.518 17.180 5.759 1.00 0.00 H new ATOM 0 HD23 LEU S 22 19.769 17.414 5.989 1.00 0.00 H new ATOM 352 N SER S 23 23.400 15.584 5.496 1.00 0.00 N ATOM 353 CA SER S 23 24.870 15.623 5.570 1.00 0.00 C ATOM 354 C SER S 23 25.328 16.652 6.595 1.00 0.00 C ATOM 355 O SER S 23 24.548 17.151 7.369 1.00 0.00 O ATOM 356 CB SER S 23 25.340 16.031 4.191 1.00 0.00 C ATOM 357 OG SER S 23 24.302 15.799 3.247 1.00 0.00 O ATOM 0 H SER S 23 22.984 16.093 4.716 1.00 0.00 H new ATOM 0 HA SER S 23 25.276 14.658 5.873 1.00 0.00 H new ATOM 0 HB2 SER S 23 25.620 17.084 4.188 1.00 0.00 H new ATOM 0 HB3 SER S 23 26.229 15.464 3.916 1.00 0.00 H new ATOM 0 HG SER S 23 24.606 16.065 2.354 1.00 0.00 H new ATOM 363 N VAL S 24 26.587 16.980 6.598 1.00 0.00 N ATOM 364 CA VAL S 24 27.084 17.984 7.581 1.00 0.00 C ATOM 365 C VAL S 24 27.467 19.281 6.867 1.00 0.00 C ATOM 366 O VAL S 24 27.674 19.308 5.672 1.00 0.00 O ATOM 367 CB VAL S 24 28.315 17.370 8.268 1.00 0.00 C ATOM 368 CG1 VAL S 24 28.039 17.237 9.764 1.00 0.00 C ATOM 369 CG2 VAL S 24 28.632 15.984 7.699 1.00 0.00 C ATOM 0 H VAL S 24 27.292 16.600 5.967 1.00 0.00 H new ATOM 0 HA VAL S 24 26.312 18.226 8.312 1.00 0.00 H new ATOM 0 HB VAL S 24 29.169 18.024 8.090 1.00 0.00 H new ATOM 0 HG11 VAL S 24 28.908 16.802 10.257 1.00 0.00 H new ATOM 0 HG12 VAL S 24 27.837 18.222 10.186 1.00 0.00 H new ATOM 0 HG13 VAL S 24 27.174 16.592 9.918 1.00 0.00 H new ATOM 0 HG21 VAL S 24 29.507 15.575 8.204 1.00 0.00 H new ATOM 0 HG22 VAL S 24 27.780 15.323 7.856 1.00 0.00 H new ATOM 0 HG23 VAL S 24 28.835 16.067 6.631 1.00 0.00 H new ATOM 379 N GLY S 25 27.550 20.354 7.602 1.00 0.00 N ATOM 380 CA GLY S 25 27.909 21.673 6.996 1.00 0.00 C ATOM 381 C GLY S 25 29.114 21.528 6.065 1.00 0.00 C ATOM 382 O GLY S 25 29.007 21.037 4.958 1.00 0.00 O ATOM 0 H GLY S 25 27.383 20.377 8.608 1.00 0.00 H new ATOM 0 HA2 GLY S 25 27.058 22.067 6.440 1.00 0.00 H new ATOM 0 HA3 GLY S 25 28.136 22.392 7.784 1.00 0.00 H new ATOM 386 N GLY S 26 30.259 21.970 6.498 1.00 0.00 N ATOM 387 CA GLY S 26 31.471 21.875 5.634 1.00 0.00 C ATOM 388 C GLY S 26 32.723 21.699 6.498 1.00 0.00 C ATOM 389 O GLY S 26 33.228 20.605 6.653 1.00 0.00 O ATOM 0 H GLY S 26 30.411 22.394 7.413 1.00 0.00 H new ATOM 0 HA2 GLY S 26 31.372 21.034 4.948 1.00 0.00 H new ATOM 0 HA3 GLY S 26 31.564 22.774 5.025 1.00 0.00 H new ATOM 393 N LEU S 27 33.240 22.765 7.051 1.00 0.00 N ATOM 394 CA LEU S 27 34.473 22.640 7.885 1.00 0.00 C ATOM 395 C LEU S 27 34.208 21.784 9.129 1.00 0.00 C ATOM 396 O LEU S 27 33.080 21.469 9.461 1.00 0.00 O ATOM 397 CB LEU S 27 34.863 24.068 8.278 1.00 0.00 C ATOM 398 CG LEU S 27 33.631 24.843 8.744 1.00 0.00 C ATOM 399 CD1 LEU S 27 33.942 25.540 10.070 1.00 0.00 C ATOM 400 CD2 LEU S 27 33.268 25.890 7.690 1.00 0.00 C ATOM 0 H LEU S 27 32.866 23.710 6.963 1.00 0.00 H new ATOM 0 HA LEU S 27 35.275 22.147 7.336 1.00 0.00 H new ATOM 0 HB2 LEU S 27 35.608 24.043 9.073 1.00 0.00 H new ATOM 0 HB3 LEU S 27 35.320 24.575 7.428 1.00 0.00 H new ATOM 0 HG LEU S 27 32.795 24.157 8.882 1.00 0.00 H new ATOM 0 HD11 LEU S 27 33.065 26.094 10.405 1.00 0.00 H new ATOM 0 HD12 LEU S 27 34.208 24.794 10.819 1.00 0.00 H new ATOM 0 HD13 LEU S 27 34.775 26.229 9.932 1.00 0.00 H new ATOM 0 HD21 LEU S 27 32.389 26.446 8.017 1.00 0.00 H new ATOM 0 HD22 LEU S 27 34.104 26.577 7.557 1.00 0.00 H new ATOM 0 HD23 LEU S 27 33.052 25.394 6.744 1.00 0.00 H new ATOM 412 N LYS S 28 35.254 21.396 9.805 1.00 0.00 N ATOM 413 CA LYS S 28 35.102 20.544 11.019 1.00 0.00 C ATOM 414 C LYS S 28 34.104 21.155 12.008 1.00 0.00 C ATOM 415 O LYS S 28 33.232 20.477 12.517 1.00 0.00 O ATOM 416 CB LYS S 28 36.501 20.495 11.633 1.00 0.00 C ATOM 417 CG LYS S 28 36.512 19.518 12.809 1.00 0.00 C ATOM 418 CD LYS S 28 36.224 18.103 12.302 1.00 0.00 C ATOM 419 CE LYS S 28 35.116 17.478 13.150 1.00 0.00 C ATOM 420 NZ LYS S 28 35.638 17.510 14.545 1.00 0.00 N ATOM 0 H LYS S 28 36.216 21.635 9.566 1.00 0.00 H new ATOM 0 HA LYS S 28 34.716 19.555 10.773 1.00 0.00 H new ATOM 0 HB2 LYS S 28 37.228 20.184 10.882 1.00 0.00 H new ATOM 0 HB3 LYS S 28 36.796 21.489 11.970 1.00 0.00 H new ATOM 0 HG2 LYS S 28 37.480 19.546 13.309 1.00 0.00 H new ATOM 0 HG3 LYS S 28 35.764 19.811 13.545 1.00 0.00 H new ATOM 0 HD2 LYS S 28 35.923 18.134 11.255 1.00 0.00 H new ATOM 0 HD3 LYS S 28 37.126 17.494 12.356 1.00 0.00 H new ATOM 0 HE2 LYS S 28 34.187 18.041 13.063 1.00 0.00 H new ATOM 0 HE3 LYS S 28 34.902 16.458 12.831 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 35.355 16.641 15.042 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 36.676 17.576 14.526 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 35.248 18.336 15.043 1.00 0.00 H new ATOM 434 N ASN S 29 34.218 22.423 12.297 1.00 0.00 N ATOM 435 CA ASN S 29 33.263 23.035 13.263 1.00 0.00 C ATOM 436 C ASN S 29 31.849 23.011 12.693 1.00 0.00 C ATOM 437 O ASN S 29 30.907 22.696 13.386 1.00 0.00 O ATOM 438 CB ASN S 29 33.730 24.471 13.479 1.00 0.00 C ATOM 439 CG ASN S 29 35.253 24.506 13.611 1.00 0.00 C ATOM 440 OD1 ASN S 29 35.963 24.376 12.633 1.00 0.00 O ATOM 441 ND2 ASN S 29 35.791 24.675 14.788 1.00 0.00 N ATOM 0 H ASN S 29 34.921 23.054 11.912 1.00 0.00 H new ATOM 0 HA ASN S 29 33.242 22.485 14.204 1.00 0.00 H new ATOM 0 HB2 ASN S 29 33.414 25.096 12.643 1.00 0.00 H new ATOM 0 HB3 ASN S 29 33.268 24.882 14.377 1.00 0.00 H new ATOM 0 HD21 ASN S 29 36.806 24.698 14.886 1.00 0.00 H new ATOM 0 HD22 ASN S 29 35.196 24.784 15.610 1.00 0.00 H new ATOM 448 N GLU S 30 31.680 23.325 11.437 1.00 0.00 N ATOM 449 CA GLU S 30 30.305 23.286 10.868 1.00 0.00 C ATOM 450 C GLU S 30 29.731 21.892 11.091 1.00 0.00 C ATOM 451 O GLU S 30 28.573 21.729 11.415 1.00 0.00 O ATOM 452 CB GLU S 30 30.452 23.575 9.376 1.00 0.00 C ATOM 453 CG GLU S 30 30.582 25.084 9.154 1.00 0.00 C ATOM 454 CD GLU S 30 29.425 25.805 9.848 1.00 0.00 C ATOM 455 OE1 GLU S 30 28.357 25.869 9.264 1.00 0.00 O ATOM 456 OE2 GLU S 30 29.627 26.281 10.954 1.00 0.00 O ATOM 0 H GLU S 30 32.420 23.602 10.792 1.00 0.00 H new ATOM 0 HA GLU S 30 29.638 24.011 11.333 1.00 0.00 H new ATOM 0 HB2 GLU S 30 31.329 23.063 8.981 1.00 0.00 H new ATOM 0 HB3 GLU S 30 29.588 23.191 8.834 1.00 0.00 H new ATOM 0 HG2 GLU S 30 31.534 25.439 9.548 1.00 0.00 H new ATOM 0 HG3 GLU S 30 30.575 25.307 8.087 1.00 0.00 H new ATOM 463 N LEU S 31 30.545 20.881 10.944 1.00 0.00 N ATOM 464 CA LEU S 31 30.057 19.503 11.177 1.00 0.00 C ATOM 465 C LEU S 31 29.650 19.368 12.641 1.00 0.00 C ATOM 466 O LEU S 31 28.579 18.903 12.963 1.00 0.00 O ATOM 467 CB LEU S 31 31.271 18.618 10.878 1.00 0.00 C ATOM 468 CG LEU S 31 31.566 18.530 9.367 1.00 0.00 C ATOM 469 CD1 LEU S 31 31.163 17.145 8.854 1.00 0.00 C ATOM 470 CD2 LEU S 31 30.806 19.613 8.580 1.00 0.00 C ATOM 0 H LEU S 31 31.525 20.956 10.673 1.00 0.00 H new ATOM 0 HA LEU S 31 29.195 19.236 10.565 1.00 0.00 H new ATOM 0 HB2 LEU S 31 32.145 19.015 11.395 1.00 0.00 H new ATOM 0 HB3 LEU S 31 31.095 17.617 11.272 1.00 0.00 H new ATOM 0 HG LEU S 31 32.633 18.692 9.217 1.00 0.00 H new ATOM 0 HD11 LEU S 31 31.370 17.078 7.786 1.00 0.00 H new ATOM 0 HD12 LEU S 31 31.733 16.381 9.382 1.00 0.00 H new ATOM 0 HD13 LEU S 31 30.098 16.988 9.028 1.00 0.00 H new ATOM 0 HD21 LEU S 31 31.037 19.521 7.519 1.00 0.00 H new ATOM 0 HD22 LEU S 31 29.734 19.487 8.730 1.00 0.00 H new ATOM 0 HD23 LEU S 31 31.108 20.599 8.933 1.00 0.00 H new ATOM 482 N VAL S 32 30.498 19.800 13.532 1.00 0.00 N ATOM 483 CA VAL S 32 30.168 19.719 14.980 1.00 0.00 C ATOM 484 C VAL S 32 28.889 20.522 15.269 1.00 0.00 C ATOM 485 O VAL S 32 27.988 20.066 15.953 1.00 0.00 O ATOM 486 CB VAL S 32 31.422 20.310 15.664 1.00 0.00 C ATOM 487 CG1 VAL S 32 31.101 21.583 16.464 1.00 0.00 C ATOM 488 CG2 VAL S 32 32.014 19.263 16.608 1.00 0.00 C ATOM 0 H VAL S 32 31.408 20.207 13.318 1.00 0.00 H new ATOM 0 HA VAL S 32 29.957 18.712 15.340 1.00 0.00 H new ATOM 0 HB VAL S 32 32.133 20.579 14.883 1.00 0.00 H new ATOM 0 HG11 VAL S 32 32.013 21.962 16.926 1.00 0.00 H new ATOM 0 HG12 VAL S 32 30.692 22.340 15.795 1.00 0.00 H new ATOM 0 HG13 VAL S 32 30.370 21.351 17.239 1.00 0.00 H new ATOM 0 HG21 VAL S 32 32.899 19.671 17.095 1.00 0.00 H new ATOM 0 HG22 VAL S 32 31.275 18.995 17.363 1.00 0.00 H new ATOM 0 HG23 VAL S 32 32.290 18.375 16.039 1.00 0.00 H new ATOM 498 N GLN S 33 28.805 21.706 14.737 1.00 0.00 N ATOM 499 CA GLN S 33 27.599 22.544 14.961 1.00 0.00 C ATOM 500 C GLN S 33 26.378 21.921 14.286 1.00 0.00 C ATOM 501 O GLN S 33 25.281 21.991 14.797 1.00 0.00 O ATOM 502 CB GLN S 33 27.933 23.893 14.324 1.00 0.00 C ATOM 503 CG GLN S 33 29.080 24.552 15.092 1.00 0.00 C ATOM 504 CD GLN S 33 28.509 25.441 16.198 1.00 0.00 C ATOM 505 OE1 GLN S 33 28.463 25.049 17.346 1.00 0.00 O ATOM 506 NE2 GLN S 33 28.069 26.633 15.898 1.00 0.00 N ATOM 0 H GLN S 33 29.525 22.132 14.153 1.00 0.00 H new ATOM 0 HA GLN S 33 27.357 22.638 16.020 1.00 0.00 H new ATOM 0 HB2 GLN S 33 28.213 23.754 13.280 1.00 0.00 H new ATOM 0 HB3 GLN S 33 27.055 24.539 14.335 1.00 0.00 H new ATOM 0 HG2 GLN S 33 29.729 23.789 15.522 1.00 0.00 H new ATOM 0 HG3 GLN S 33 29.692 25.146 14.413 1.00 0.00 H new ATOM 0 HE21 GLN S 33 28.107 26.963 14.934 1.00 0.00 H new ATOM 0 HE22 GLN S 33 27.687 27.234 16.628 1.00 0.00 H new ATOM 515 N ARG S 34 26.547 21.325 13.136 1.00 0.00 N ATOM 516 CA ARG S 34 25.369 20.727 12.450 1.00 0.00 C ATOM 517 C ARG S 34 24.834 19.517 13.224 1.00 0.00 C ATOM 518 O ARG S 34 23.639 19.373 13.393 1.00 0.00 O ATOM 519 CB ARG S 34 25.852 20.300 11.061 1.00 0.00 C ATOM 520 CG ARG S 34 24.778 19.411 10.431 1.00 0.00 C ATOM 521 CD ARG S 34 24.659 19.696 8.931 1.00 0.00 C ATOM 522 NE ARG S 34 23.859 20.949 8.839 1.00 0.00 N ATOM 523 CZ ARG S 34 24.236 21.905 8.034 1.00 0.00 C ATOM 524 NH1 ARG S 34 24.744 23.005 8.518 1.00 0.00 N ATOM 525 NH2 ARG S 34 24.107 21.759 6.743 1.00 0.00 N ATOM 0 H ARG S 34 27.438 21.228 12.649 1.00 0.00 H new ATOM 0 HA ARG S 34 24.552 21.446 12.387 1.00 0.00 H new ATOM 0 HB2 ARG S 34 26.035 21.175 10.437 1.00 0.00 H new ATOM 0 HB3 ARG S 34 26.796 19.760 11.137 1.00 0.00 H new ATOM 0 HG2 ARG S 34 25.027 18.362 10.589 1.00 0.00 H new ATOM 0 HG3 ARG S 34 23.819 19.588 10.918 1.00 0.00 H new ATOM 0 HD2 ARG S 34 25.641 19.820 8.474 1.00 0.00 H new ATOM 0 HD3 ARG S 34 24.167 18.874 8.411 1.00 0.00 H new ATOM 0 HE ARG S 34 23.017 21.060 9.404 1.00 0.00 H new ATOM 0 HH11 ARG S 34 24.847 23.119 9.526 1.00 0.00 H new ATOM 0 HH12 ARG S 34 25.038 23.751 7.888 1.00 0.00 H new ATOM 0 HH21 ARG S 34 23.712 20.898 6.364 1.00 0.00 H new ATOM 0 HH22 ARG S 34 24.401 22.506 6.113 1.00 0.00 H new ATOM 539 N LEU S 35 25.683 18.642 13.704 1.00 0.00 N ATOM 540 CA LEU S 35 25.144 17.470 14.459 1.00 0.00 C ATOM 541 C LEU S 35 24.552 17.939 15.783 1.00 0.00 C ATOM 542 O LEU S 35 23.468 17.547 16.164 1.00 0.00 O ATOM 543 CB LEU S 35 26.309 16.524 14.755 1.00 0.00 C ATOM 544 CG LEU S 35 27.160 16.272 13.520 1.00 0.00 C ATOM 545 CD1 LEU S 35 28.343 15.384 13.900 1.00 0.00 C ATOM 546 CD2 LEU S 35 26.323 15.556 12.484 1.00 0.00 C ATOM 0 H LEU S 35 26.698 18.685 13.610 1.00 0.00 H new ATOM 0 HA LEU S 35 24.372 16.972 13.873 1.00 0.00 H new ATOM 0 HB2 LEU S 35 26.930 16.948 15.544 1.00 0.00 H new ATOM 0 HB3 LEU S 35 25.922 15.576 15.129 1.00 0.00 H new ATOM 0 HG LEU S 35 27.521 17.219 13.120 1.00 0.00 H new ATOM 0 HD11 LEU S 35 28.957 15.199 13.019 1.00 0.00 H new ATOM 0 HD12 LEU S 35 28.942 15.882 14.662 1.00 0.00 H new ATOM 0 HD13 LEU S 35 27.975 14.435 14.291 1.00 0.00 H new ATOM 0 HD21 LEU S 35 26.925 15.371 11.594 1.00 0.00 H new ATOM 0 HD22 LEU S 35 25.975 14.606 12.890 1.00 0.00 H new ATOM 0 HD23 LEU S 35 25.465 16.174 12.219 1.00 0.00 H new ATOM 558 N ILE S 36 25.264 18.768 16.499 1.00 0.00 N ATOM 559 CA ILE S 36 24.739 19.241 17.809 1.00 0.00 C ATOM 560 C ILE S 36 23.520 20.145 17.594 1.00 0.00 C ATOM 561 O ILE S 36 22.549 20.071 18.323 1.00 0.00 O ATOM 562 CB ILE S 36 25.907 19.993 18.447 1.00 0.00 C ATOM 563 CG1 ILE S 36 27.117 19.057 18.504 1.00 0.00 C ATOM 564 CG2 ILE S 36 25.539 20.419 19.868 1.00 0.00 C ATOM 565 CD1 ILE S 36 28.267 19.746 19.233 1.00 0.00 C ATOM 0 H ILE S 36 26.179 19.135 16.235 1.00 0.00 H new ATOM 0 HA ILE S 36 24.397 18.429 18.450 1.00 0.00 H new ATOM 0 HB ILE S 36 26.138 20.880 17.856 1.00 0.00 H new ATOM 0 HG12 ILE S 36 26.850 18.133 19.017 1.00 0.00 H new ATOM 0 HG13 ILE S 36 27.425 18.784 17.495 1.00 0.00 H new ATOM 0 HG21 ILE S 36 26.376 20.954 20.316 1.00 0.00 H new ATOM 0 HG22 ILE S 36 24.666 21.071 19.838 1.00 0.00 H new ATOM 0 HG23 ILE S 36 25.312 19.536 20.465 1.00 0.00 H new ATOM 0 HD11 ILE S 36 29.126 19.077 19.272 1.00 0.00 H new ATOM 0 HD12 ILE S 36 28.541 20.658 18.702 1.00 0.00 H new ATOM 0 HD13 ILE S 36 27.957 19.997 20.247 1.00 0.00 H new ATOM 577 N LYS S 37 23.545 20.984 16.594 1.00 0.00 N ATOM 578 CA LYS S 37 22.366 21.863 16.339 1.00 0.00 C ATOM 579 C LYS S 37 21.204 21.026 15.792 1.00 0.00 C ATOM 580 O LYS S 37 20.056 21.246 16.123 1.00 0.00 O ATOM 581 CB LYS S 37 22.829 22.881 15.295 1.00 0.00 C ATOM 582 CG LYS S 37 23.868 23.816 15.919 1.00 0.00 C ATOM 583 CD LYS S 37 23.217 25.166 16.229 1.00 0.00 C ATOM 584 CE LYS S 37 23.005 25.295 17.740 1.00 0.00 C ATOM 585 NZ LYS S 37 21.682 25.964 17.884 1.00 0.00 N ATOM 0 H LYS S 37 24.324 21.099 15.946 1.00 0.00 H new ATOM 0 HA LYS S 37 22.016 22.354 17.247 1.00 0.00 H new ATOM 0 HB2 LYS S 37 23.257 22.366 14.435 1.00 0.00 H new ATOM 0 HB3 LYS S 37 21.978 23.457 14.931 1.00 0.00 H new ATOM 0 HG2 LYS S 37 24.268 23.375 16.832 1.00 0.00 H new ATOM 0 HG3 LYS S 37 24.707 23.953 15.236 1.00 0.00 H new ATOM 0 HD2 LYS S 37 23.849 25.978 15.869 1.00 0.00 H new ATOM 0 HD3 LYS S 37 22.263 25.250 15.709 1.00 0.00 H new ATOM 0 HE2 LYS S 37 23.009 24.319 18.225 1.00 0.00 H new ATOM 0 HE3 LYS S 37 23.798 25.883 18.202 1.00 0.00 H new ATOM 0 HZ1 LYS S 37 21.464 26.089 18.893 1.00 0.00 H new ATOM 0 HZ2 LYS S 37 21.711 26.894 17.419 1.00 0.00 H new ATOM 0 HZ3 LYS S 37 20.946 25.377 17.441 1.00 0.00 H new ATOM 599 N ASP S 38 21.497 20.068 14.950 1.00 0.00 N ATOM 600 CA ASP S 38 20.413 19.218 14.374 1.00 0.00 C ATOM 601 C ASP S 38 19.843 18.276 15.440 1.00 0.00 C ATOM 602 O ASP S 38 18.645 18.098 15.545 1.00 0.00 O ATOM 603 CB ASP S 38 21.088 18.417 13.255 1.00 0.00 C ATOM 604 CG ASP S 38 20.194 17.242 12.855 1.00 0.00 C ATOM 605 OD1 ASP S 38 18.987 17.371 12.981 1.00 0.00 O ATOM 606 OD2 ASP S 38 20.730 16.233 12.430 1.00 0.00 O ATOM 0 H ASP S 38 22.440 19.838 14.637 1.00 0.00 H new ATOM 0 HA ASP S 38 19.579 19.815 14.005 1.00 0.00 H new ATOM 0 HB2 ASP S 38 21.270 19.059 12.393 1.00 0.00 H new ATOM 0 HB3 ASP S 38 22.059 18.051 13.590 1.00 0.00 H new ATOM 611 N ASP S 39 20.687 17.664 16.228 1.00 0.00 N ATOM 612 CA ASP S 39 20.179 16.730 17.276 1.00 0.00 C ATOM 613 C ASP S 39 19.294 17.488 18.275 1.00 0.00 C ATOM 614 O ASP S 39 18.401 16.927 18.878 1.00 0.00 O ATOM 615 CB ASP S 39 21.441 16.158 17.949 1.00 0.00 C ATOM 616 CG ASP S 39 21.788 16.948 19.218 1.00 0.00 C ATOM 617 OD1 ASP S 39 21.271 16.601 20.267 1.00 0.00 O ATOM 618 OD2 ASP S 39 22.563 17.884 19.116 1.00 0.00 O ATOM 0 H ASP S 39 21.701 17.769 16.192 1.00 0.00 H new ATOM 0 HA ASP S 39 19.558 15.934 16.865 1.00 0.00 H new ATOM 0 HB2 ASP S 39 21.281 15.110 18.200 1.00 0.00 H new ATOM 0 HB3 ASP S 39 22.278 16.194 17.252 1.00 0.00 H new ATOM 623 N GLU S 40 19.539 18.756 18.453 1.00 0.00 N ATOM 624 CA GLU S 40 18.717 19.548 19.412 1.00 0.00 C ATOM 625 C GLU S 40 17.233 19.430 19.059 1.00 0.00 C ATOM 626 O GLU S 40 16.378 19.420 19.923 1.00 0.00 O ATOM 627 CB GLU S 40 19.195 20.990 19.245 1.00 0.00 C ATOM 628 CG GLU S 40 18.853 21.790 20.502 1.00 0.00 C ATOM 629 CD GLU S 40 17.694 22.742 20.202 1.00 0.00 C ATOM 630 OE1 GLU S 40 16.557 22.322 20.338 1.00 0.00 O ATOM 631 OE2 GLU S 40 17.963 23.876 19.840 1.00 0.00 O ATOM 0 H GLU S 40 20.273 19.279 17.976 1.00 0.00 H new ATOM 0 HA GLU S 40 18.827 19.198 20.438 1.00 0.00 H new ATOM 0 HB2 GLU S 40 20.271 21.010 19.070 1.00 0.00 H new ATOM 0 HB3 GLU S 40 18.722 21.442 18.373 1.00 0.00 H new ATOM 0 HG2 GLU S 40 18.582 21.114 21.313 1.00 0.00 H new ATOM 0 HG3 GLU S 40 19.724 22.354 20.835 1.00 0.00 H new ATOM 638 N GLU S 41 16.919 19.338 17.796 1.00 0.00 N ATOM 639 CA GLU S 41 15.489 19.220 17.390 1.00 0.00 C ATOM 640 C GLU S 41 14.727 20.493 17.767 1.00 0.00 C ATOM 641 O GLU S 41 14.370 20.700 18.910 1.00 0.00 O ATOM 642 CB GLU S 41 14.953 18.023 18.176 1.00 0.00 C ATOM 643 CG GLU S 41 13.747 17.431 17.443 1.00 0.00 C ATOM 644 CD GLU S 41 12.517 17.493 18.350 1.00 0.00 C ATOM 645 OE1 GLU S 41 12.607 17.020 19.470 1.00 0.00 O ATOM 646 OE2 GLU S 41 11.506 18.012 17.908 1.00 0.00 O ATOM 0 H GLU S 41 17.590 19.339 17.028 1.00 0.00 H new ATOM 0 HA GLU S 41 15.374 19.087 16.314 1.00 0.00 H new ATOM 0 HB2 GLU S 41 15.732 17.268 18.286 1.00 0.00 H new ATOM 0 HB3 GLU S 41 14.665 18.333 19.181 1.00 0.00 H new ATOM 0 HG2 GLU S 41 13.561 17.983 16.522 1.00 0.00 H new ATOM 0 HG3 GLU S 41 13.951 16.398 17.160 1.00 0.00 H new ATOM 653 N SER S 42 14.475 21.348 16.814 1.00 0.00 N ATOM 654 CA SER S 42 13.736 22.608 17.119 1.00 0.00 C ATOM 655 C SER S 42 12.246 22.314 17.306 1.00 0.00 C ATOM 656 O SER S 42 11.696 22.501 18.374 1.00 0.00 O ATOM 657 CB SER S 42 13.957 23.500 15.898 1.00 0.00 C ATOM 658 OG SER S 42 14.777 24.602 16.266 1.00 0.00 O ATOM 0 H SER S 42 14.748 21.230 15.838 1.00 0.00 H new ATOM 0 HA SER S 42 14.084 23.080 18.038 1.00 0.00 H new ATOM 0 HB2 SER S 42 14.430 22.931 15.098 1.00 0.00 H new ATOM 0 HB3 SER S 42 13.001 23.855 15.514 1.00 0.00 H new ATOM 0 HG SER S 42 14.923 25.176 15.485 1.00 0.00 H new ATOM 664 N LYS S 43 11.587 21.857 16.277 1.00 0.00 N ATOM 665 CA LYS S 43 10.132 21.552 16.398 1.00 0.00 C ATOM 666 C LYS S 43 9.836 20.157 15.842 1.00 0.00 C ATOM 667 O LYS S 43 8.697 19.742 15.754 1.00 0.00 O ATOM 668 CB LYS S 43 9.433 22.622 15.559 1.00 0.00 C ATOM 669 CG LYS S 43 9.802 22.440 14.085 1.00 0.00 C ATOM 670 CD LYS S 43 10.263 23.778 13.505 1.00 0.00 C ATOM 671 CE LYS S 43 9.801 23.889 12.051 1.00 0.00 C ATOM 672 NZ LYS S 43 8.336 24.147 12.132 1.00 0.00 N ATOM 0 H LYS S 43 11.992 21.681 15.358 1.00 0.00 H new ATOM 0 HA LYS S 43 9.793 21.559 17.434 1.00 0.00 H new ATOM 0 HB2 LYS S 43 8.353 22.550 15.686 1.00 0.00 H new ATOM 0 HB3 LYS S 43 9.728 23.615 15.898 1.00 0.00 H new ATOM 0 HG2 LYS S 43 10.593 21.697 13.986 1.00 0.00 H new ATOM 0 HG3 LYS S 43 8.943 22.067 13.528 1.00 0.00 H new ATOM 0 HD2 LYS S 43 9.855 24.601 14.092 1.00 0.00 H new ATOM 0 HD3 LYS S 43 11.349 23.856 13.560 1.00 0.00 H new ATOM 0 HE2 LYS S 43 10.316 24.698 11.534 1.00 0.00 H new ATOM 0 HE3 LYS S 43 10.011 22.973 11.499 1.00 0.00 H new ATOM 0 HZ1 LYS S 43 7.821 23.377 11.660 1.00 0.00 H new ATOM 0 HZ2 LYS S 43 8.047 24.196 13.130 1.00 0.00 H new ATOM 0 HZ3 LYS S 43 8.116 25.049 11.663 1.00 0.00 H new ATOM 686 N GLY S 44 10.852 19.428 15.469 1.00 0.00 N ATOM 687 CA GLY S 44 10.628 18.061 14.921 1.00 0.00 C ATOM 688 C GLY S 44 10.935 18.053 13.423 1.00 0.00 C ATOM 689 O GLY S 44 10.317 18.758 12.650 1.00 0.00 O ATOM 0 H GLY S 44 11.828 19.720 15.520 1.00 0.00 H new ATOM 0 HA2 GLY S 44 11.265 17.342 15.437 1.00 0.00 H new ATOM 0 HA3 GLY S 44 9.596 17.754 15.093 1.00 0.00 H new TER 693 GLY S 44