USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=9 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 Single : S 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 2 SER OG : rot 180:sc= 0.00351 USER MOD Single : S 5 TYR OH : rot 165:sc= 0 USER MOD Single : S 6 SER OG : rot -75:sc= 0.0158 USER MOD Single : S 7 SER OG : rot 180:sc= 0 USER MOD Single : S 9 THR OG1 : rot 174:sc= -3.12! USER MOD Single : S 12 GLN : amide:sc= -9.46! C(o=-9.5!,f=-12!) USER MOD Single : S 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 18 THR OG1 : rot -98:sc= -4.06! USER MOD Single : S 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 21 ASN : amide:sc= -0.173 K(o=-0.17,f=-2.1!) USER MOD Single : S 23 SER OG : rot 180:sc= 0.088 USER MOD Single : S 28 LYS NZ :NH3+ 168:sc= -9.18! (180deg=-10.2!) USER MOD Single : S 29 ASN : amide:sc= -0.27 X(o=-0.27,f=-0.31) USER MOD Single : S 33 GLN : amide:sc= -0.017 K(o=-0.017,f=-0.95) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY S 1 26.279 15.519 28.434 1.00 0.00 N ATOM 2 CA GLY S 1 25.064 14.657 28.418 1.00 0.00 C ATOM 3 C GLY S 1 25.318 13.430 27.541 1.00 0.00 C ATOM 4 O GLY S 1 25.805 12.417 28.000 1.00 0.00 O ATOM 0 H1 GLY S 1 26.105 16.353 29.031 1.00 0.00 H new ATOM 0 H2 GLY S 1 27.082 14.980 28.817 1.00 0.00 H new ATOM 0 H3 GLY S 1 26.499 15.826 27.465 1.00 0.00 H new ATOM 0 HA2 GLY S 1 24.813 14.346 29.432 1.00 0.00 H new ATOM 0 HA3 GLY S 1 24.212 15.219 28.037 1.00 0.00 H new ATOM 10 N SER S 2 24.992 13.512 26.280 1.00 0.00 N ATOM 11 CA SER S 2 25.215 12.349 25.374 1.00 0.00 C ATOM 12 C SER S 2 26.674 12.308 24.911 1.00 0.00 C ATOM 13 O SER S 2 27.213 11.259 24.618 1.00 0.00 O ATOM 14 CB SER S 2 24.283 12.588 24.187 1.00 0.00 C ATOM 15 OG SER S 2 23.066 13.155 24.652 1.00 0.00 O ATOM 0 H SER S 2 24.581 14.334 25.838 1.00 0.00 H new ATOM 0 HA SER S 2 25.013 11.398 25.867 1.00 0.00 H new ATOM 0 HB2 SER S 2 24.757 13.255 23.467 1.00 0.00 H new ATOM 0 HB3 SER S 2 24.086 11.649 23.670 1.00 0.00 H new ATOM 0 HG SER S 2 22.467 13.311 23.893 1.00 0.00 H new ATOM 21 N ALA S 3 27.317 13.441 24.845 1.00 0.00 N ATOM 22 CA ALA S 3 28.741 13.466 24.401 1.00 0.00 C ATOM 23 C ALA S 3 28.907 12.650 23.115 1.00 0.00 C ATOM 24 O ALA S 3 29.505 11.592 23.113 1.00 0.00 O ATOM 25 CB ALA S 3 29.524 12.828 25.548 1.00 0.00 C ATOM 0 H ALA S 3 26.919 14.351 25.079 1.00 0.00 H new ATOM 0 HA ALA S 3 29.090 14.475 24.183 1.00 0.00 H new ATOM 0 HB1 ALA S 3 30.585 12.809 25.298 1.00 0.00 H new ATOM 0 HB2 ALA S 3 29.376 13.410 26.458 1.00 0.00 H new ATOM 0 HB3 ALA S 3 29.170 11.809 25.708 1.00 0.00 H new ATOM 31 N ASP S 4 28.384 13.135 22.022 1.00 0.00 N ATOM 32 CA ASP S 4 28.511 12.389 20.735 1.00 0.00 C ATOM 33 C ASP S 4 29.283 13.221 19.709 1.00 0.00 C ATOM 34 O ASP S 4 30.493 13.204 19.670 1.00 0.00 O ATOM 35 CB ASP S 4 27.078 12.127 20.243 1.00 0.00 C ATOM 36 CG ASP S 4 26.160 13.285 20.649 1.00 0.00 C ATOM 37 OD1 ASP S 4 26.656 14.391 20.782 1.00 0.00 O ATOM 38 OD2 ASP S 4 24.975 13.043 20.819 1.00 0.00 O ATOM 0 H ASP S 4 27.874 14.016 21.963 1.00 0.00 H new ATOM 0 HA ASP S 4 29.058 11.456 20.872 1.00 0.00 H new ATOM 0 HB2 ASP S 4 27.073 12.012 19.159 1.00 0.00 H new ATOM 0 HB3 ASP S 4 26.706 11.193 20.664 1.00 0.00 H new ATOM 43 N TYR S 5 28.582 13.934 18.871 1.00 0.00 N ATOM 44 CA TYR S 5 29.254 14.757 17.817 1.00 0.00 C ATOM 45 C TYR S 5 30.365 15.614 18.414 1.00 0.00 C ATOM 46 O TYR S 5 31.331 15.913 17.741 1.00 0.00 O ATOM 47 CB TYR S 5 28.156 15.660 17.267 1.00 0.00 C ATOM 48 CG TYR S 5 26.940 14.827 16.984 1.00 0.00 C ATOM 49 CD1 TYR S 5 27.068 13.648 16.249 1.00 0.00 C ATOM 50 CD2 TYR S 5 25.689 15.229 17.464 1.00 0.00 C ATOM 51 CE1 TYR S 5 25.939 12.862 15.986 1.00 0.00 C ATOM 52 CE2 TYR S 5 24.559 14.446 17.203 1.00 0.00 C ATOM 53 CZ TYR S 5 24.683 13.262 16.463 1.00 0.00 C ATOM 54 OH TYR S 5 23.569 12.489 16.205 1.00 0.00 O ATOM 0 H TYR S 5 27.563 13.984 18.869 1.00 0.00 H new ATOM 0 HA TYR S 5 29.712 14.129 17.053 1.00 0.00 H new ATOM 0 HB2 TYR S 5 27.917 16.444 17.986 1.00 0.00 H new ATOM 0 HB3 TYR S 5 28.495 16.154 16.357 1.00 0.00 H new ATOM 0 HD1 TYR S 5 28.037 13.342 15.883 1.00 0.00 H new ATOM 0 HD2 TYR S 5 25.596 16.141 18.034 1.00 0.00 H new ATOM 0 HE1 TYR S 5 26.036 11.949 15.417 1.00 0.00 H new ATOM 0 HE2 TYR S 5 23.592 14.754 17.572 1.00 0.00 H new ATOM 0 HH TYR S 5 22.836 12.765 16.793 1.00 0.00 H new ATOM 64 N SER S 6 30.210 16.001 19.664 1.00 0.00 N ATOM 65 CA SER S 6 31.226 16.853 20.376 1.00 0.00 C ATOM 66 C SER S 6 32.430 17.178 19.486 1.00 0.00 C ATOM 67 O SER S 6 32.644 18.312 19.107 1.00 0.00 O ATOM 68 CB SER S 6 31.664 16.016 21.575 1.00 0.00 C ATOM 69 OG SER S 6 31.790 14.657 21.178 1.00 0.00 O ATOM 0 H SER S 6 29.401 15.755 20.234 1.00 0.00 H new ATOM 0 HA SER S 6 30.802 17.815 20.662 1.00 0.00 H new ATOM 0 HB2 SER S 6 32.614 16.383 21.962 1.00 0.00 H new ATOM 0 HB3 SER S 6 30.936 16.105 22.381 1.00 0.00 H new ATOM 0 HG SER S 6 30.899 14.259 21.086 1.00 0.00 H new ATOM 75 N SER S 7 33.214 16.191 19.141 1.00 0.00 N ATOM 76 CA SER S 7 34.390 16.455 18.268 1.00 0.00 C ATOM 77 C SER S 7 34.756 15.210 17.448 1.00 0.00 C ATOM 78 O SER S 7 35.884 14.758 17.477 1.00 0.00 O ATOM 79 CB SER S 7 35.522 16.811 19.230 1.00 0.00 C ATOM 80 OG SER S 7 36.405 17.729 18.598 1.00 0.00 O ATOM 0 H SER S 7 33.090 15.219 19.425 1.00 0.00 H new ATOM 0 HA SER S 7 34.191 17.250 17.550 1.00 0.00 H new ATOM 0 HB2 SER S 7 35.116 17.249 20.142 1.00 0.00 H new ATOM 0 HB3 SER S 7 36.063 15.911 19.522 1.00 0.00 H new ATOM 0 HG SER S 7 37.132 17.960 19.213 1.00 0.00 H new ATOM 86 N LEU S 8 33.830 14.653 16.706 1.00 0.00 N ATOM 87 CA LEU S 8 34.187 13.444 15.891 1.00 0.00 C ATOM 88 C LEU S 8 35.076 13.869 14.724 1.00 0.00 C ATOM 89 O LEU S 8 35.329 15.039 14.515 1.00 0.00 O ATOM 90 CB LEU S 8 32.884 12.839 15.323 1.00 0.00 C ATOM 91 CG LEU S 8 31.673 13.169 16.190 1.00 0.00 C ATOM 92 CD1 LEU S 8 30.522 12.230 15.821 1.00 0.00 C ATOM 93 CD2 LEU S 8 32.031 12.968 17.663 1.00 0.00 C ATOM 0 H LEU S 8 32.864 14.971 16.628 1.00 0.00 H new ATOM 0 HA LEU S 8 34.712 12.716 16.510 1.00 0.00 H new ATOM 0 HB2 LEU S 8 32.720 13.216 14.313 1.00 0.00 H new ATOM 0 HB3 LEU S 8 32.990 11.757 15.246 1.00 0.00 H new ATOM 0 HG LEU S 8 31.376 14.205 16.024 1.00 0.00 H new ATOM 0 HD11 LEU S 8 29.653 12.460 16.437 1.00 0.00 H new ATOM 0 HD12 LEU S 8 30.267 12.363 14.770 1.00 0.00 H new ATOM 0 HD13 LEU S 8 30.825 11.197 15.993 1.00 0.00 H new ATOM 0 HD21 LEU S 8 31.166 13.204 18.283 1.00 0.00 H new ATOM 0 HD22 LEU S 8 32.324 11.931 17.828 1.00 0.00 H new ATOM 0 HD23 LEU S 8 32.858 13.626 17.929 1.00 0.00 H new ATOM 105 N THR S 9 35.517 12.932 13.933 1.00 0.00 N ATOM 106 CA THR S 9 36.348 13.296 12.750 1.00 0.00 C ATOM 107 C THR S 9 35.404 13.723 11.621 1.00 0.00 C ATOM 108 O THR S 9 34.330 13.177 11.463 1.00 0.00 O ATOM 109 CB THR S 9 37.128 12.032 12.376 1.00 0.00 C ATOM 110 OG1 THR S 9 37.719 12.206 11.095 1.00 0.00 O ATOM 111 CG2 THR S 9 36.185 10.831 12.345 1.00 0.00 C ATOM 0 H THR S 9 35.340 11.935 14.052 1.00 0.00 H new ATOM 0 HA THR S 9 37.038 14.117 12.945 1.00 0.00 H new ATOM 0 HB THR S 9 37.907 11.855 13.118 1.00 0.00 H new ATOM 0 HG1 THR S 9 38.297 11.441 10.895 1.00 0.00 H new ATOM 0 HG21 THR S 9 36.746 9.935 12.078 1.00 0.00 H new ATOM 0 HG22 THR S 9 35.733 10.697 13.328 1.00 0.00 H new ATOM 0 HG23 THR S 9 35.402 11.002 11.606 1.00 0.00 H new ATOM 119 N VAL S 10 35.774 14.700 10.847 1.00 0.00 N ATOM 120 CA VAL S 10 34.866 15.167 9.768 1.00 0.00 C ATOM 121 C VAL S 10 34.333 13.987 8.951 1.00 0.00 C ATOM 122 O VAL S 10 33.201 13.999 8.498 1.00 0.00 O ATOM 123 CB VAL S 10 35.742 16.075 8.910 1.00 0.00 C ATOM 124 CG1 VAL S 10 36.996 15.316 8.474 1.00 0.00 C ATOM 125 CG2 VAL S 10 34.960 16.519 7.681 1.00 0.00 C ATOM 0 H VAL S 10 36.664 15.195 10.914 1.00 0.00 H new ATOM 0 HA VAL S 10 33.987 15.681 10.156 1.00 0.00 H new ATOM 0 HB VAL S 10 36.035 16.950 9.490 1.00 0.00 H new ATOM 0 HG11 VAL S 10 37.620 15.966 7.861 1.00 0.00 H new ATOM 0 HG12 VAL S 10 37.555 15.001 9.355 1.00 0.00 H new ATOM 0 HG13 VAL S 10 36.707 14.439 7.895 1.00 0.00 H new ATOM 0 HG21 VAL S 10 35.585 17.168 7.067 1.00 0.00 H new ATOM 0 HG22 VAL S 10 34.666 15.644 7.101 1.00 0.00 H new ATOM 0 HG23 VAL S 10 34.069 17.063 7.994 1.00 0.00 H new ATOM 135 N VAL S 11 35.114 12.961 8.765 1.00 0.00 N ATOM 136 CA VAL S 11 34.621 11.800 7.987 1.00 0.00 C ATOM 137 C VAL S 11 33.489 11.091 8.744 1.00 0.00 C ATOM 138 O VAL S 11 32.458 10.771 8.179 1.00 0.00 O ATOM 139 CB VAL S 11 35.837 10.889 7.840 1.00 0.00 C ATOM 140 CG1 VAL S 11 36.305 10.425 9.219 1.00 0.00 C ATOM 141 CG2 VAL S 11 35.460 9.675 6.997 1.00 0.00 C ATOM 0 H VAL S 11 36.068 12.879 9.118 1.00 0.00 H new ATOM 0 HA VAL S 11 34.210 12.089 7.020 1.00 0.00 H new ATOM 0 HB VAL S 11 36.643 11.438 7.353 1.00 0.00 H new ATOM 0 HG11 VAL S 11 37.173 9.775 9.109 1.00 0.00 H new ATOM 0 HG12 VAL S 11 36.575 11.292 9.822 1.00 0.00 H new ATOM 0 HG13 VAL S 11 35.501 9.877 9.711 1.00 0.00 H new ATOM 0 HG21 VAL S 11 36.327 9.023 6.890 1.00 0.00 H new ATOM 0 HG22 VAL S 11 34.653 9.129 7.486 1.00 0.00 H new ATOM 0 HG23 VAL S 11 35.131 10.004 6.012 1.00 0.00 H new ATOM 151 N GLN S 12 33.654 10.850 10.020 1.00 0.00 N ATOM 152 CA GLN S 12 32.568 10.171 10.778 1.00 0.00 C ATOM 153 C GLN S 12 31.401 11.143 11.009 1.00 0.00 C ATOM 154 O GLN S 12 30.254 10.752 10.956 1.00 0.00 O ATOM 155 CB GLN S 12 33.226 9.652 12.071 1.00 0.00 C ATOM 156 CG GLN S 12 32.976 10.572 13.261 1.00 0.00 C ATOM 157 CD GLN S 12 32.030 9.877 14.243 1.00 0.00 C ATOM 158 OE1 GLN S 12 30.932 9.506 13.885 1.00 0.00 O ATOM 159 NE2 GLN S 12 32.417 9.672 15.472 1.00 0.00 N ATOM 0 H GLN S 12 34.484 11.092 10.561 1.00 0.00 H new ATOM 0 HA GLN S 12 32.125 9.332 10.242 1.00 0.00 H new ATOM 0 HB2 GLN S 12 32.841 8.658 12.297 1.00 0.00 H new ATOM 0 HB3 GLN S 12 34.300 9.550 11.913 1.00 0.00 H new ATOM 0 HG2 GLN S 12 33.918 10.814 13.754 1.00 0.00 H new ATOM 0 HG3 GLN S 12 32.542 11.513 12.924 1.00 0.00 H new ATOM 0 HE21 GLN S 12 33.340 9.983 15.775 1.00 0.00 H new ATOM 0 HE22 GLN S 12 31.797 9.200 16.130 1.00 0.00 H new ATOM 168 N LEU S 13 31.667 12.413 11.213 1.00 0.00 N ATOM 169 CA LEU S 13 30.531 13.368 11.384 1.00 0.00 C ATOM 170 C LEU S 13 29.692 13.282 10.108 1.00 0.00 C ATOM 171 O LEU S 13 28.469 13.252 10.133 1.00 0.00 O ATOM 172 CB LEU S 13 31.161 14.763 11.535 1.00 0.00 C ATOM 173 CG LEU S 13 31.603 14.997 12.981 1.00 0.00 C ATOM 174 CD1 LEU S 13 33.124 15.120 13.021 1.00 0.00 C ATOM 175 CD2 LEU S 13 30.993 16.297 13.510 1.00 0.00 C ATOM 0 H LEU S 13 32.601 12.820 11.267 1.00 0.00 H new ATOM 0 HA LEU S 13 29.900 13.153 12.247 1.00 0.00 H new ATOM 0 HB2 LEU S 13 32.017 14.856 10.867 1.00 0.00 H new ATOM 0 HB3 LEU S 13 30.442 15.527 11.240 1.00 0.00 H new ATOM 0 HG LEU S 13 31.271 14.162 13.597 1.00 0.00 H new ATOM 0 HD11 LEU S 13 33.449 15.287 14.048 1.00 0.00 H new ATOM 0 HD12 LEU S 13 33.573 14.202 12.643 1.00 0.00 H new ATOM 0 HD13 LEU S 13 33.438 15.959 12.400 1.00 0.00 H new ATOM 0 HD21 LEU S 13 31.313 16.456 14.540 1.00 0.00 H new ATOM 0 HD22 LEU S 13 31.326 17.132 12.894 1.00 0.00 H new ATOM 0 HD23 LEU S 13 29.906 16.230 13.474 1.00 0.00 H new ATOM 187 N LYS S 14 30.358 13.190 8.987 1.00 0.00 N ATOM 188 CA LYS S 14 29.631 13.050 7.700 1.00 0.00 C ATOM 189 C LYS S 14 28.986 11.667 7.648 1.00 0.00 C ATOM 190 O LYS S 14 27.942 11.481 7.060 1.00 0.00 O ATOM 191 CB LYS S 14 30.701 13.192 6.616 1.00 0.00 C ATOM 192 CG LYS S 14 30.087 12.879 5.249 1.00 0.00 C ATOM 193 CD LYS S 14 30.834 13.655 4.165 1.00 0.00 C ATOM 194 CE LYS S 14 29.829 14.408 3.291 1.00 0.00 C ATOM 195 NZ LYS S 14 30.189 14.047 1.892 1.00 0.00 N ATOM 0 H LYS S 14 31.375 13.206 8.911 1.00 0.00 H new ATOM 0 HA LYS S 14 28.841 13.790 7.572 1.00 0.00 H new ATOM 0 HB2 LYS S 14 31.107 14.203 6.621 1.00 0.00 H new ATOM 0 HB3 LYS S 14 31.531 12.514 6.818 1.00 0.00 H new ATOM 0 HG2 LYS S 14 30.144 11.809 5.050 1.00 0.00 H new ATOM 0 HG3 LYS S 14 29.031 13.149 5.242 1.00 0.00 H new ATOM 0 HD2 LYS S 14 31.532 14.357 4.621 1.00 0.00 H new ATOM 0 HD3 LYS S 14 31.423 12.971 3.554 1.00 0.00 H new ATOM 0 HE2 LYS S 14 28.805 14.114 3.524 1.00 0.00 H new ATOM 0 HE3 LYS S 14 29.896 15.484 3.451 1.00 0.00 H new ATOM 0 HZ1 LYS S 14 29.543 14.526 1.233 1.00 0.00 H new ATOM 0 HZ2 LYS S 14 31.166 14.345 1.697 1.00 0.00 H new ATOM 0 HZ3 LYS S 14 30.110 13.017 1.768 1.00 0.00 H new ATOM 209 N ASP S 15 29.602 10.692 8.267 1.00 0.00 N ATOM 210 CA ASP S 15 29.012 9.323 8.255 1.00 0.00 C ATOM 211 C ASP S 15 27.669 9.317 8.997 1.00 0.00 C ATOM 212 O ASP S 15 26.677 8.828 8.491 1.00 0.00 O ATOM 213 CB ASP S 15 30.031 8.447 8.983 1.00 0.00 C ATOM 214 CG ASP S 15 29.496 7.017 9.082 1.00 0.00 C ATOM 215 OD1 ASP S 15 28.518 6.725 8.414 1.00 0.00 O ATOM 216 OD2 ASP S 15 30.073 6.239 9.823 1.00 0.00 O ATOM 0 H ASP S 15 30.481 10.785 8.776 1.00 0.00 H new ATOM 0 HA ASP S 15 28.816 8.967 7.244 1.00 0.00 H new ATOM 0 HB2 ASP S 15 30.981 8.455 8.449 1.00 0.00 H new ATOM 0 HB3 ASP S 15 30.222 8.845 9.980 1.00 0.00 H new ATOM 221 N LEU S 16 27.615 9.863 10.188 1.00 0.00 N ATOM 222 CA LEU S 16 26.316 9.871 10.918 1.00 0.00 C ATOM 223 C LEU S 16 25.308 10.759 10.183 1.00 0.00 C ATOM 224 O LEU S 16 24.168 10.382 10.001 1.00 0.00 O ATOM 225 CB LEU S 16 26.573 10.403 12.344 1.00 0.00 C ATOM 226 CG LEU S 16 27.698 11.441 12.395 1.00 0.00 C ATOM 227 CD1 LEU S 16 27.224 12.680 13.151 1.00 0.00 C ATOM 228 CD2 LEU S 16 28.898 10.846 13.133 1.00 0.00 C ATOM 0 H LEU S 16 28.400 10.295 10.676 1.00 0.00 H new ATOM 0 HA LEU S 16 25.900 8.865 10.968 1.00 0.00 H new ATOM 0 HB2 LEU S 16 25.656 10.848 12.732 1.00 0.00 H new ATOM 0 HB3 LEU S 16 26.824 9.569 12.999 1.00 0.00 H new ATOM 0 HG LEU S 16 27.978 11.716 11.378 1.00 0.00 H new ATOM 0 HD11 LEU S 16 28.028 13.415 13.185 1.00 0.00 H new ATOM 0 HD12 LEU S 16 26.361 13.109 12.642 1.00 0.00 H new ATOM 0 HD13 LEU S 16 26.944 12.401 14.167 1.00 0.00 H new ATOM 0 HD21 LEU S 16 29.702 11.581 13.172 1.00 0.00 H new ATOM 0 HD22 LEU S 16 28.604 10.576 14.147 1.00 0.00 H new ATOM 0 HD23 LEU S 16 29.245 9.957 12.606 1.00 0.00 H new ATOM 240 N LEU S 17 25.704 11.925 9.740 1.00 0.00 N ATOM 241 CA LEU S 17 24.732 12.794 9.014 1.00 0.00 C ATOM 242 C LEU S 17 24.342 12.143 7.687 1.00 0.00 C ATOM 243 O LEU S 17 23.198 12.191 7.281 1.00 0.00 O ATOM 244 CB LEU S 17 25.473 14.118 8.797 1.00 0.00 C ATOM 245 CG LEU S 17 25.117 15.170 9.877 1.00 0.00 C ATOM 246 CD1 LEU S 17 24.660 16.456 9.229 1.00 0.00 C ATOM 247 CD2 LEU S 17 23.992 14.720 10.812 1.00 0.00 C ATOM 0 H LEU S 17 26.643 12.308 9.847 1.00 0.00 H new ATOM 0 HA LEU S 17 23.804 12.946 9.566 1.00 0.00 H new ATOM 0 HB2 LEU S 17 26.548 13.937 8.808 1.00 0.00 H new ATOM 0 HB3 LEU S 17 25.227 14.513 7.812 1.00 0.00 H new ATOM 0 HG LEU S 17 26.029 15.308 10.458 1.00 0.00 H new ATOM 0 HD11 LEU S 17 24.414 17.185 10.001 1.00 0.00 H new ATOM 0 HD12 LEU S 17 25.458 16.850 8.600 1.00 0.00 H new ATOM 0 HD13 LEU S 17 23.778 16.262 8.618 1.00 0.00 H new ATOM 0 HD21 LEU S 17 23.792 15.503 11.544 1.00 0.00 H new ATOM 0 HD22 LEU S 17 23.090 14.529 10.230 1.00 0.00 H new ATOM 0 HD23 LEU S 17 24.291 13.808 11.328 1.00 0.00 H new ATOM 259 N THR S 18 25.263 11.510 7.018 1.00 0.00 N ATOM 260 CA THR S 18 24.899 10.841 5.741 1.00 0.00 C ATOM 261 C THR S 18 23.852 9.768 6.040 1.00 0.00 C ATOM 262 O THR S 18 22.875 9.620 5.334 1.00 0.00 O ATOM 263 CB THR S 18 26.194 10.213 5.222 1.00 0.00 C ATOM 264 OG1 THR S 18 26.864 9.559 6.290 1.00 0.00 O ATOM 265 CG2 THR S 18 27.094 11.304 4.642 1.00 0.00 C ATOM 0 H THR S 18 26.241 11.427 7.296 1.00 0.00 H new ATOM 0 HA THR S 18 24.480 11.525 5.003 1.00 0.00 H new ATOM 0 HB THR S 18 25.960 9.487 4.443 1.00 0.00 H new ATOM 0 HG1 THR S 18 27.560 10.148 6.649 1.00 0.00 H new ATOM 0 HG21 THR S 18 28.017 10.856 4.272 1.00 0.00 H new ATOM 0 HG22 THR S 18 26.578 11.803 3.821 1.00 0.00 H new ATOM 0 HG23 THR S 18 27.330 12.032 5.418 1.00 0.00 H new ATOM 273 N LYS S 19 24.047 9.032 7.102 1.00 0.00 N ATOM 274 CA LYS S 19 23.060 7.979 7.476 1.00 0.00 C ATOM 275 C LYS S 19 21.846 8.619 8.161 1.00 0.00 C ATOM 276 O LYS S 19 20.812 8.000 8.319 1.00 0.00 O ATOM 277 CB LYS S 19 23.806 7.064 8.448 1.00 0.00 C ATOM 278 CG LYS S 19 23.415 5.609 8.181 1.00 0.00 C ATOM 279 CD LYS S 19 23.211 4.882 9.512 1.00 0.00 C ATOM 280 CE LYS S 19 23.018 3.386 9.252 1.00 0.00 C ATOM 281 NZ LYS S 19 22.996 2.761 10.603 1.00 0.00 N ATOM 0 H LYS S 19 24.849 9.115 7.727 1.00 0.00 H new ATOM 0 HA LYS S 19 22.687 7.432 6.610 1.00 0.00 H new ATOM 0 HB2 LYS S 19 24.882 7.190 8.330 1.00 0.00 H new ATOM 0 HB3 LYS S 19 23.565 7.334 9.476 1.00 0.00 H new ATOM 0 HG2 LYS S 19 22.500 5.570 7.589 1.00 0.00 H new ATOM 0 HG3 LYS S 19 24.192 5.113 7.599 1.00 0.00 H new ATOM 0 HD2 LYS S 19 24.072 5.041 10.161 1.00 0.00 H new ATOM 0 HD3 LYS S 19 22.342 5.287 10.030 1.00 0.00 H new ATOM 0 HE2 LYS S 19 22.090 3.195 8.714 1.00 0.00 H new ATOM 0 HE3 LYS S 19 23.828 2.983 8.644 1.00 0.00 H new ATOM 0 HZ1 LYS S 19 22.867 1.733 10.508 1.00 0.00 H new ATOM 0 HZ2 LYS S 19 23.895 2.953 11.089 1.00 0.00 H new ATOM 0 HZ3 LYS S 19 22.211 3.159 11.157 1.00 0.00 H new ATOM 295 N ARG S 20 21.967 9.855 8.573 1.00 0.00 N ATOM 296 CA ARG S 20 20.825 10.536 9.253 1.00 0.00 C ATOM 297 C ARG S 20 19.916 11.203 8.219 1.00 0.00 C ATOM 298 O ARG S 20 19.028 11.960 8.559 1.00 0.00 O ATOM 299 CB ARG S 20 21.479 11.600 10.143 1.00 0.00 C ATOM 300 CG ARG S 20 20.512 12.019 11.249 1.00 0.00 C ATOM 301 CD ARG S 20 21.056 13.269 11.945 1.00 0.00 C ATOM 302 NE ARG S 20 20.122 13.517 13.077 1.00 0.00 N ATOM 303 CZ ARG S 20 20.482 13.224 14.297 1.00 0.00 C ATOM 304 NH1 ARG S 20 20.935 14.160 15.086 1.00 0.00 N ATOM 305 NH2 ARG S 20 20.391 11.996 14.728 1.00 0.00 N ATOM 0 H ARG S 20 22.808 10.422 8.468 1.00 0.00 H new ATOM 0 HA ARG S 20 20.208 9.840 9.822 1.00 0.00 H new ATOM 0 HB2 ARG S 20 22.397 11.207 10.580 1.00 0.00 H new ATOM 0 HB3 ARG S 20 21.757 12.467 9.544 1.00 0.00 H new ATOM 0 HG2 ARG S 20 19.526 12.221 10.830 1.00 0.00 H new ATOM 0 HG3 ARG S 20 20.392 11.210 11.970 1.00 0.00 H new ATOM 0 HD2 ARG S 20 22.074 13.111 12.301 1.00 0.00 H new ATOM 0 HD3 ARG S 20 21.085 14.119 11.264 1.00 0.00 H new ATOM 0 HE ARG S 20 19.200 13.916 12.899 1.00 0.00 H new ATOM 0 HH11 ARG S 20 21.008 15.120 14.749 1.00 0.00 H new ATOM 0 HH12 ARG S 20 21.216 13.931 16.039 1.00 0.00 H new ATOM 0 HH21 ARG S 20 20.038 11.264 14.111 1.00 0.00 H new ATOM 0 HH22 ARG S 20 20.673 11.768 15.681 1.00 0.00 H new ATOM 319 N ASN S 21 20.142 10.953 6.957 1.00 0.00 N ATOM 320 CA ASN S 21 19.303 11.604 5.917 1.00 0.00 C ATOM 321 C ASN S 21 19.585 13.098 5.966 1.00 0.00 C ATOM 322 O ASN S 21 18.793 13.917 5.544 1.00 0.00 O ATOM 323 CB ASN S 21 17.856 11.303 6.313 1.00 0.00 C ATOM 324 CG ASN S 21 16.954 11.436 5.085 1.00 0.00 C ATOM 325 OD1 ASN S 21 17.385 11.209 3.973 1.00 0.00 O ATOM 326 ND2 ASN S 21 15.710 11.797 5.241 1.00 0.00 N ATOM 0 H ASN S 21 20.868 10.329 6.605 1.00 0.00 H new ATOM 0 HA ASN S 21 19.503 11.249 4.906 1.00 0.00 H new ATOM 0 HB2 ASN S 21 17.782 10.296 6.725 1.00 0.00 H new ATOM 0 HB3 ASN S 21 17.530 11.991 7.093 1.00 0.00 H new ATOM 0 HD21 ASN S 21 15.100 11.888 4.429 1.00 0.00 H new ATOM 0 HD22 ASN S 21 15.348 11.988 6.175 1.00 0.00 H new ATOM 333 N LEU S 22 20.719 13.446 6.503 1.00 0.00 N ATOM 334 CA LEU S 22 21.094 14.874 6.624 1.00 0.00 C ATOM 335 C LEU S 22 22.616 14.994 6.651 1.00 0.00 C ATOM 336 O LEU S 22 23.250 14.510 7.561 1.00 0.00 O ATOM 337 CB LEU S 22 20.494 15.301 7.967 1.00 0.00 C ATOM 338 CG LEU S 22 20.618 16.817 8.171 1.00 0.00 C ATOM 339 CD1 LEU S 22 21.962 17.119 8.829 1.00 0.00 C ATOM 340 CD2 LEU S 22 20.528 17.553 6.827 1.00 0.00 C ATOM 0 H LEU S 22 21.409 12.790 6.867 1.00 0.00 H new ATOM 0 HA LEU S 22 20.737 15.490 5.799 1.00 0.00 H new ATOM 0 HB2 LEU S 22 19.444 15.010 8.009 1.00 0.00 H new ATOM 0 HB3 LEU S 22 21.002 14.779 8.778 1.00 0.00 H new ATOM 0 HG LEU S 22 19.802 17.159 8.807 1.00 0.00 H new ATOM 0 HD11 LEU S 22 22.060 18.194 8.979 1.00 0.00 H new ATOM 0 HD12 LEU S 22 22.018 16.612 9.792 1.00 0.00 H new ATOM 0 HD13 LEU S 22 22.769 16.767 8.187 1.00 0.00 H new ATOM 0 HD21 LEU S 22 20.618 18.626 6.993 1.00 0.00 H new ATOM 0 HD22 LEU S 22 21.334 17.218 6.174 1.00 0.00 H new ATOM 0 HD23 LEU S 22 19.568 17.338 6.358 1.00 0.00 H new ATOM 352 N SER S 23 23.212 15.602 5.655 1.00 0.00 N ATOM 353 CA SER S 23 24.685 15.716 5.629 1.00 0.00 C ATOM 354 C SER S 23 25.179 16.872 6.499 1.00 0.00 C ATOM 355 O SER S 23 24.410 17.668 6.994 1.00 0.00 O ATOM 356 CB SER S 23 25.051 15.968 4.180 1.00 0.00 C ATOM 357 OG SER S 23 23.930 15.686 3.349 1.00 0.00 O ATOM 0 H SER S 23 22.731 16.023 4.860 1.00 0.00 H new ATOM 0 HA SER S 23 25.148 14.812 6.024 1.00 0.00 H new ATOM 0 HB2 SER S 23 25.363 17.004 4.048 1.00 0.00 H new ATOM 0 HB3 SER S 23 25.896 15.342 3.893 1.00 0.00 H new ATOM 0 HG SER S 23 24.167 15.851 2.413 1.00 0.00 H new ATOM 363 N VAL S 24 26.468 16.965 6.686 1.00 0.00 N ATOM 364 CA VAL S 24 27.020 18.059 7.541 1.00 0.00 C ATOM 365 C VAL S 24 27.638 19.174 6.699 1.00 0.00 C ATOM 366 O VAL S 24 28.321 18.929 5.728 1.00 0.00 O ATOM 367 CB VAL S 24 28.077 17.426 8.463 1.00 0.00 C ATOM 368 CG1 VAL S 24 27.653 17.624 9.916 1.00 0.00 C ATOM 369 CG2 VAL S 24 28.214 15.926 8.206 1.00 0.00 C ATOM 0 H VAL S 24 27.162 16.334 6.286 1.00 0.00 H new ATOM 0 HA VAL S 24 26.220 18.518 8.122 1.00 0.00 H new ATOM 0 HB VAL S 24 29.034 17.908 8.261 1.00 0.00 H new ATOM 0 HG11 VAL S 24 28.397 17.178 10.576 1.00 0.00 H new ATOM 0 HG12 VAL S 24 27.571 18.690 10.129 1.00 0.00 H new ATOM 0 HG13 VAL S 24 26.688 17.146 10.082 1.00 0.00 H new ATOM 0 HG21 VAL S 24 28.969 15.510 8.874 1.00 0.00 H new ATOM 0 HG22 VAL S 24 27.258 15.437 8.389 1.00 0.00 H new ATOM 0 HG23 VAL S 24 28.514 15.760 7.171 1.00 0.00 H new ATOM 379 N GLY S 25 27.377 20.396 7.093 1.00 0.00 N ATOM 380 CA GLY S 25 27.909 21.600 6.371 1.00 0.00 C ATOM 381 C GLY S 25 29.201 21.284 5.614 1.00 0.00 C ATOM 382 O GLY S 25 29.180 20.697 4.550 1.00 0.00 O ATOM 0 H GLY S 25 26.802 20.617 7.906 1.00 0.00 H new ATOM 0 HA2 GLY S 25 27.158 21.965 5.671 1.00 0.00 H new ATOM 0 HA3 GLY S 25 28.094 22.401 7.087 1.00 0.00 H new ATOM 386 N GLY S 26 30.322 21.696 6.135 1.00 0.00 N ATOM 387 CA GLY S 26 31.604 21.434 5.420 1.00 0.00 C ATOM 388 C GLY S 26 32.788 21.428 6.397 1.00 0.00 C ATOM 389 O GLY S 26 33.350 20.393 6.690 1.00 0.00 O ATOM 0 H GLY S 26 30.408 22.199 7.018 1.00 0.00 H new ATOM 0 HA2 GLY S 26 31.548 20.475 4.905 1.00 0.00 H new ATOM 0 HA3 GLY S 26 31.761 22.196 4.657 1.00 0.00 H new ATOM 393 N LEU S 27 33.192 22.575 6.880 1.00 0.00 N ATOM 394 CA LEU S 27 34.364 22.614 7.809 1.00 0.00 C ATOM 395 C LEU S 27 34.085 21.820 9.090 1.00 0.00 C ATOM 396 O LEU S 27 32.953 21.498 9.414 1.00 0.00 O ATOM 397 CB LEU S 27 34.605 24.095 8.122 1.00 0.00 C ATOM 398 CG LEU S 27 33.279 24.796 8.407 1.00 0.00 C ATOM 399 CD1 LEU S 27 33.414 25.648 9.670 1.00 0.00 C ATOM 400 CD2 LEU S 27 32.914 25.694 7.223 1.00 0.00 C ATOM 0 H LEU S 27 32.766 23.479 6.675 1.00 0.00 H new ATOM 0 HA LEU S 27 35.242 22.155 7.354 1.00 0.00 H new ATOM 0 HB2 LEU S 27 35.267 24.189 8.983 1.00 0.00 H new ATOM 0 HB3 LEU S 27 35.105 24.575 7.281 1.00 0.00 H new ATOM 0 HG LEU S 27 32.497 24.051 8.554 1.00 0.00 H new ATOM 0 HD11 LEU S 27 32.468 26.149 9.874 1.00 0.00 H new ATOM 0 HD12 LEU S 27 33.676 25.009 10.514 1.00 0.00 H new ATOM 0 HD13 LEU S 27 34.195 26.394 9.524 1.00 0.00 H new ATOM 0 HD21 LEU S 27 31.967 26.195 7.425 1.00 0.00 H new ATOM 0 HD22 LEU S 27 33.696 26.440 7.077 1.00 0.00 H new ATOM 0 HD23 LEU S 27 32.819 25.088 6.322 1.00 0.00 H new ATOM 412 N LYS S 28 35.124 21.487 9.808 1.00 0.00 N ATOM 413 CA LYS S 28 34.961 20.692 11.059 1.00 0.00 C ATOM 414 C LYS S 28 33.923 21.326 11.988 1.00 0.00 C ATOM 415 O LYS S 28 33.057 20.650 12.508 1.00 0.00 O ATOM 416 CB LYS S 28 36.344 20.700 11.713 1.00 0.00 C ATOM 417 CG LYS S 28 36.373 19.693 12.864 1.00 0.00 C ATOM 418 CD LYS S 28 36.310 18.268 12.306 1.00 0.00 C ATOM 419 CE LYS S 28 35.095 17.545 12.892 1.00 0.00 C ATOM 420 NZ LYS S 28 33.943 18.021 12.083 1.00 0.00 N ATOM 0 H LYS S 28 36.087 21.734 9.579 1.00 0.00 H new ATOM 0 HA LYS S 28 34.606 19.683 10.852 1.00 0.00 H new ATOM 0 HB2 LYS S 28 37.107 20.448 10.977 1.00 0.00 H new ATOM 0 HB3 LYS S 28 36.576 21.698 12.084 1.00 0.00 H new ATOM 0 HG2 LYS S 28 37.282 19.824 13.451 1.00 0.00 H new ATOM 0 HG3 LYS S 28 35.532 19.869 13.535 1.00 0.00 H new ATOM 0 HD2 LYS S 28 36.242 18.294 11.218 1.00 0.00 H new ATOM 0 HD3 LYS S 28 37.223 17.728 12.555 1.00 0.00 H new ATOM 0 HE2 LYS S 28 35.207 16.463 12.822 1.00 0.00 H new ATOM 0 HE3 LYS S 28 34.963 17.784 13.947 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 33.111 17.429 12.281 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 33.731 19.009 12.329 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 34.179 17.959 11.072 1.00 0.00 H new ATOM 434 N ASN S 29 33.990 22.610 12.212 1.00 0.00 N ATOM 435 CA ASN S 29 32.986 23.233 13.120 1.00 0.00 C ATOM 436 C ASN S 29 31.590 23.098 12.518 1.00 0.00 C ATOM 437 O ASN S 29 30.642 22.802 13.209 1.00 0.00 O ATOM 438 CB ASN S 29 33.375 24.701 13.257 1.00 0.00 C ATOM 439 CG ASN S 29 34.891 24.821 13.415 1.00 0.00 C ATOM 440 OD1 ASN S 29 35.485 24.138 14.226 1.00 0.00 O ATOM 441 ND2 ASN S 29 35.548 25.668 12.669 1.00 0.00 N ATOM 0 H ASN S 29 34.683 23.244 11.814 1.00 0.00 H new ATOM 0 HA ASN S 29 32.971 22.746 14.095 1.00 0.00 H new ATOM 0 HB2 ASN S 29 33.046 25.258 12.379 1.00 0.00 H new ATOM 0 HB3 ASN S 29 32.874 25.141 14.119 1.00 0.00 H new ATOM 0 HD21 ASN S 29 36.559 25.756 12.767 1.00 0.00 H new ATOM 0 HD22 ASN S 29 35.050 26.241 11.988 1.00 0.00 H new ATOM 448 N GLU S 30 31.445 23.291 11.234 1.00 0.00 N ATOM 449 CA GLU S 30 30.092 23.138 10.633 1.00 0.00 C ATOM 450 C GLU S 30 29.580 21.741 10.960 1.00 0.00 C ATOM 451 O GLU S 30 28.416 21.538 11.242 1.00 0.00 O ATOM 452 CB GLU S 30 30.280 23.296 9.125 1.00 0.00 C ATOM 453 CG GLU S 30 30.308 24.784 8.768 1.00 0.00 C ATOM 454 CD GLU S 30 29.008 25.445 9.232 1.00 0.00 C ATOM 455 OE1 GLU S 30 27.986 25.191 8.615 1.00 0.00 O ATOM 456 OE2 GLU S 30 29.057 26.192 10.194 1.00 0.00 O ATOM 0 H GLU S 30 32.192 23.544 10.586 1.00 0.00 H new ATOM 0 HA GLU S 30 29.377 23.868 11.012 1.00 0.00 H new ATOM 0 HB2 GLU S 30 31.208 22.818 8.811 1.00 0.00 H new ATOM 0 HB3 GLU S 30 29.470 22.798 8.592 1.00 0.00 H new ATOM 0 HG2 GLU S 30 31.163 25.266 9.242 1.00 0.00 H new ATOM 0 HG3 GLU S 30 30.428 24.908 7.692 1.00 0.00 H new ATOM 463 N LEU S 31 30.458 20.773 10.937 1.00 0.00 N ATOM 464 CA LEU S 31 30.047 19.387 11.260 1.00 0.00 C ATOM 465 C LEU S 31 29.618 19.304 12.726 1.00 0.00 C ATOM 466 O LEU S 31 28.578 18.765 13.061 1.00 0.00 O ATOM 467 CB LEU S 31 31.315 18.564 11.023 1.00 0.00 C ATOM 468 CG LEU S 31 31.500 18.234 9.532 1.00 0.00 C ATOM 469 CD1 LEU S 31 30.873 16.872 9.226 1.00 0.00 C ATOM 470 CD2 LEU S 31 30.852 19.314 8.648 1.00 0.00 C ATOM 0 H LEU S 31 31.445 20.889 10.707 1.00 0.00 H new ATOM 0 HA LEU S 31 29.205 19.037 10.663 1.00 0.00 H new ATOM 0 HB2 LEU S 31 32.182 19.116 11.385 1.00 0.00 H new ATOM 0 HB3 LEU S 31 31.263 17.639 11.598 1.00 0.00 H new ATOM 0 HG LEU S 31 32.567 18.204 9.313 1.00 0.00 H new ATOM 0 HD11 LEU S 31 31.005 16.640 8.169 1.00 0.00 H new ATOM 0 HD12 LEU S 31 31.358 16.104 9.829 1.00 0.00 H new ATOM 0 HD13 LEU S 31 29.809 16.900 9.461 1.00 0.00 H new ATOM 0 HD21 LEU S 31 30.996 19.059 7.598 1.00 0.00 H new ATOM 0 HD22 LEU S 31 29.785 19.370 8.865 1.00 0.00 H new ATOM 0 HD23 LEU S 31 31.315 20.279 8.854 1.00 0.00 H new ATOM 482 N VAL S 32 30.417 19.849 13.600 1.00 0.00 N ATOM 483 CA VAL S 32 30.083 19.824 15.051 1.00 0.00 C ATOM 484 C VAL S 32 28.795 20.619 15.313 1.00 0.00 C ATOM 485 O VAL S 32 27.901 20.174 16.013 1.00 0.00 O ATOM 486 CB VAL S 32 31.330 20.460 15.708 1.00 0.00 C ATOM 487 CG1 VAL S 32 30.996 21.765 16.449 1.00 0.00 C ATOM 488 CG2 VAL S 32 31.935 19.462 16.697 1.00 0.00 C ATOM 0 H VAL S 32 31.295 20.315 13.369 1.00 0.00 H new ATOM 0 HA VAL S 32 29.881 18.830 15.449 1.00 0.00 H new ATOM 0 HB VAL S 32 32.038 20.702 14.915 1.00 0.00 H new ATOM 0 HG11 VAL S 32 31.904 22.174 16.893 1.00 0.00 H new ATOM 0 HG12 VAL S 32 30.580 22.486 15.746 1.00 0.00 H new ATOM 0 HG13 VAL S 32 30.268 21.562 17.234 1.00 0.00 H new ATOM 0 HG21 VAL S 32 32.815 19.902 17.165 1.00 0.00 H new ATOM 0 HG22 VAL S 32 31.200 19.218 17.464 1.00 0.00 H new ATOM 0 HG23 VAL S 32 32.222 18.553 16.168 1.00 0.00 H new ATOM 498 N GLN S 33 28.693 21.786 14.747 1.00 0.00 N ATOM 499 CA GLN S 33 27.476 22.614 14.950 1.00 0.00 C ATOM 500 C GLN S 33 26.264 21.963 14.282 1.00 0.00 C ATOM 501 O GLN S 33 25.173 21.986 14.812 1.00 0.00 O ATOM 502 CB GLN S 33 27.796 23.957 14.290 1.00 0.00 C ATOM 503 CG GLN S 33 28.561 24.839 15.278 1.00 0.00 C ATOM 504 CD GLN S 33 28.709 26.247 14.699 1.00 0.00 C ATOM 505 OE1 GLN S 33 27.795 26.765 14.088 1.00 0.00 O ATOM 506 NE2 GLN S 33 29.831 26.894 14.867 1.00 0.00 N ATOM 0 H GLN S 33 29.405 22.204 14.149 1.00 0.00 H new ATOM 0 HA GLN S 33 27.228 22.725 16.006 1.00 0.00 H new ATOM 0 HB2 GLN S 33 28.390 23.800 13.390 1.00 0.00 H new ATOM 0 HB3 GLN S 33 26.875 24.452 13.981 1.00 0.00 H new ATOM 0 HG2 GLN S 33 28.032 24.880 16.230 1.00 0.00 H new ATOM 0 HG3 GLN S 33 29.544 24.412 15.478 1.00 0.00 H new ATOM 0 HE21 GLN S 33 30.598 26.460 15.380 1.00 0.00 H new ATOM 0 HE22 GLN S 33 29.940 27.834 14.485 1.00 0.00 H new ATOM 515 N ARG S 34 26.434 21.392 13.120 1.00 0.00 N ATOM 516 CA ARG S 34 25.265 20.765 12.442 1.00 0.00 C ATOM 517 C ARG S 34 24.753 19.567 13.248 1.00 0.00 C ATOM 518 O ARG S 34 23.562 19.412 13.431 1.00 0.00 O ATOM 519 CB ARG S 34 25.777 20.313 11.063 1.00 0.00 C ATOM 520 CG ARG S 34 24.901 19.166 10.524 1.00 0.00 C ATOM 521 CD ARG S 34 24.303 19.547 9.170 1.00 0.00 C ATOM 522 NE ARG S 34 23.679 20.882 9.382 1.00 0.00 N ATOM 523 CZ ARG S 34 23.212 21.554 8.366 1.00 0.00 C ATOM 524 NH1 ARG S 34 21.949 21.465 8.050 1.00 0.00 N ATOM 525 NH2 ARG S 34 24.008 22.314 7.664 1.00 0.00 N ATOM 0 H ARG S 34 27.319 21.333 12.617 1.00 0.00 H new ATOM 0 HA ARG S 34 24.432 21.462 12.351 1.00 0.00 H new ATOM 0 HB2 ARG S 34 25.760 21.152 10.367 1.00 0.00 H new ATOM 0 HB3 ARG S 34 26.813 19.984 11.141 1.00 0.00 H new ATOM 0 HG2 ARG S 34 25.498 18.260 10.423 1.00 0.00 H new ATOM 0 HG3 ARG S 34 24.103 18.945 11.233 1.00 0.00 H new ATOM 0 HD2 ARG S 34 25.071 19.589 8.398 1.00 0.00 H new ATOM 0 HD3 ARG S 34 23.565 18.814 8.845 1.00 0.00 H new ATOM 0 HE ARG S 34 23.617 21.272 10.323 1.00 0.00 H new ATOM 0 HH11 ARG S 34 21.327 20.870 8.597 1.00 0.00 H new ATOM 0 HH12 ARG S 34 21.584 21.990 7.256 1.00 0.00 H new ATOM 0 HH21 ARG S 34 24.996 22.383 7.910 1.00 0.00 H new ATOM 0 HH22 ARG S 34 23.642 22.839 6.870 1.00 0.00 H new ATOM 539 N LEU S 35 25.615 18.706 13.720 1.00 0.00 N ATOM 540 CA LEU S 35 25.089 17.538 14.480 1.00 0.00 C ATOM 541 C LEU S 35 24.513 17.989 15.818 1.00 0.00 C ATOM 542 O LEU S 35 23.448 17.577 16.214 1.00 0.00 O ATOM 543 CB LEU S 35 26.263 16.612 14.768 1.00 0.00 C ATOM 544 CG LEU S 35 27.004 16.263 13.493 1.00 0.00 C ATOM 545 CD1 LEU S 35 28.289 15.515 13.847 1.00 0.00 C ATOM 546 CD2 LEU S 35 26.115 15.361 12.662 1.00 0.00 C ATOM 0 H LEU S 35 26.629 18.757 13.617 1.00 0.00 H new ATOM 0 HA LEU S 35 24.309 17.045 13.899 1.00 0.00 H new ATOM 0 HB2 LEU S 35 26.945 17.091 15.470 1.00 0.00 H new ATOM 0 HB3 LEU S 35 25.903 15.700 15.245 1.00 0.00 H new ATOM 0 HG LEU S 35 27.253 17.168 12.938 1.00 0.00 H new ATOM 0 HD11 LEU S 35 28.826 15.261 12.933 1.00 0.00 H new ATOM 0 HD12 LEU S 35 28.918 16.148 14.474 1.00 0.00 H new ATOM 0 HD13 LEU S 35 28.041 14.601 14.387 1.00 0.00 H new ATOM 0 HD21 LEU S 35 26.628 15.096 11.738 1.00 0.00 H new ATOM 0 HD22 LEU S 35 25.889 14.455 13.224 1.00 0.00 H new ATOM 0 HD23 LEU S 35 25.187 15.882 12.426 1.00 0.00 H new ATOM 558 N ILE S 36 25.236 18.810 16.532 1.00 0.00 N ATOM 559 CA ILE S 36 24.751 19.260 17.868 1.00 0.00 C ATOM 560 C ILE S 36 23.544 20.190 17.723 1.00 0.00 C ATOM 561 O ILE S 36 22.574 20.072 18.443 1.00 0.00 O ATOM 562 CB ILE S 36 25.948 19.979 18.491 1.00 0.00 C ATOM 563 CG1 ILE S 36 27.156 19.038 18.479 1.00 0.00 C ATOM 564 CG2 ILE S 36 25.629 20.358 19.939 1.00 0.00 C ATOM 565 CD1 ILE S 36 28.360 19.744 19.096 1.00 0.00 C ATOM 0 H ILE S 36 26.140 19.188 16.248 1.00 0.00 H new ATOM 0 HA ILE S 36 24.410 18.432 18.490 1.00 0.00 H new ATOM 0 HB ILE S 36 26.166 20.881 17.919 1.00 0.00 H new ATOM 0 HG12 ILE S 36 26.928 18.130 19.038 1.00 0.00 H new ATOM 0 HG13 ILE S 36 27.384 18.735 17.457 1.00 0.00 H new ATOM 0 HG21 ILE S 36 26.485 20.870 20.378 1.00 0.00 H new ATOM 0 HG22 ILE S 36 24.762 21.018 19.960 1.00 0.00 H new ATOM 0 HG23 ILE S 36 25.412 19.456 20.512 1.00 0.00 H new ATOM 0 HD11 ILE S 36 29.219 19.073 19.087 1.00 0.00 H new ATOM 0 HD12 ILE S 36 28.592 20.639 18.519 1.00 0.00 H new ATOM 0 HD13 ILE S 36 28.130 20.025 20.124 1.00 0.00 H new ATOM 577 N LYS S 37 23.581 21.103 16.794 1.00 0.00 N ATOM 578 CA LYS S 37 22.414 22.015 16.616 1.00 0.00 C ATOM 579 C LYS S 37 21.231 21.230 16.044 1.00 0.00 C ATOM 580 O LYS S 37 20.100 21.404 16.454 1.00 0.00 O ATOM 581 CB LYS S 37 22.885 23.081 15.624 1.00 0.00 C ATOM 582 CG LYS S 37 24.078 23.834 16.214 1.00 0.00 C ATOM 583 CD LYS S 37 24.733 24.685 15.125 1.00 0.00 C ATOM 584 CE LYS S 37 23.905 25.952 14.901 1.00 0.00 C ATOM 585 NZ LYS S 37 23.414 25.848 13.498 1.00 0.00 N ATOM 0 H LYS S 37 24.360 21.258 16.155 1.00 0.00 H new ATOM 0 HA LYS S 37 22.084 22.460 17.555 1.00 0.00 H new ATOM 0 HB2 LYS S 37 23.166 22.615 14.679 1.00 0.00 H new ATOM 0 HB3 LYS S 37 22.073 23.776 15.408 1.00 0.00 H new ATOM 0 HG2 LYS S 37 23.750 24.468 17.038 1.00 0.00 H new ATOM 0 HG3 LYS S 37 24.801 23.128 16.623 1.00 0.00 H new ATOM 0 HD2 LYS S 37 25.750 24.949 15.417 1.00 0.00 H new ATOM 0 HD3 LYS S 37 24.805 24.116 14.198 1.00 0.00 H new ATOM 0 HE2 LYS S 37 23.076 26.012 15.606 1.00 0.00 H new ATOM 0 HE3 LYS S 37 24.509 26.848 15.043 1.00 0.00 H new ATOM 0 HZ1 LYS S 37 22.837 26.682 13.269 1.00 0.00 H new ATOM 0 HZ2 LYS S 37 24.225 25.800 12.849 1.00 0.00 H new ATOM 0 HZ3 LYS S 37 22.837 24.989 13.395 1.00 0.00 H new ATOM 599 N ASP S 38 21.489 20.364 15.103 1.00 0.00 N ATOM 600 CA ASP S 38 20.387 19.559 14.502 1.00 0.00 C ATOM 601 C ASP S 38 19.893 18.505 15.500 1.00 0.00 C ATOM 602 O ASP S 38 18.708 18.273 15.636 1.00 0.00 O ATOM 603 CB ASP S 38 21.014 18.887 13.279 1.00 0.00 C ATOM 604 CG ASP S 38 19.954 18.061 12.549 1.00 0.00 C ATOM 605 OD1 ASP S 38 19.089 18.657 11.930 1.00 0.00 O ATOM 606 OD2 ASP S 38 20.026 16.845 12.622 1.00 0.00 O ATOM 0 H ASP S 38 22.417 20.178 14.723 1.00 0.00 H new ATOM 0 HA ASP S 38 19.525 20.171 14.237 1.00 0.00 H new ATOM 0 HB2 ASP S 38 21.427 19.641 12.609 1.00 0.00 H new ATOM 0 HB3 ASP S 38 21.840 18.247 13.587 1.00 0.00 H new ATOM 611 N ASP S 39 20.793 17.864 16.194 1.00 0.00 N ATOM 612 CA ASP S 39 20.378 16.822 17.178 1.00 0.00 C ATOM 613 C ASP S 39 19.747 17.476 18.410 1.00 0.00 C ATOM 614 O ASP S 39 18.808 16.962 18.985 1.00 0.00 O ATOM 615 CB ASP S 39 21.669 16.090 17.558 1.00 0.00 C ATOM 616 CG ASP S 39 21.400 15.172 18.752 1.00 0.00 C ATOM 617 OD1 ASP S 39 20.253 14.805 18.945 1.00 0.00 O ATOM 618 OD2 ASP S 39 22.346 14.852 19.453 1.00 0.00 O ATOM 0 H ASP S 39 21.799 18.016 16.123 1.00 0.00 H new ATOM 0 HA ASP S 39 19.633 16.142 16.765 1.00 0.00 H new ATOM 0 HB2 ASP S 39 22.032 15.507 16.712 1.00 0.00 H new ATOM 0 HB3 ASP S 39 22.449 16.810 17.807 1.00 0.00 H new ATOM 623 N GLU S 40 20.250 18.609 18.819 1.00 0.00 N ATOM 624 CA GLU S 40 19.672 19.291 20.012 1.00 0.00 C ATOM 625 C GLU S 40 18.172 19.520 19.810 1.00 0.00 C ATOM 626 O GLU S 40 17.374 19.299 20.700 1.00 0.00 O ATOM 627 CB GLU S 40 20.411 20.627 20.103 1.00 0.00 C ATOM 628 CG GLU S 40 21.736 20.429 20.843 1.00 0.00 C ATOM 629 CD GLU S 40 21.530 20.679 22.339 1.00 0.00 C ATOM 630 OE1 GLU S 40 20.393 20.623 22.777 1.00 0.00 O ATOM 631 OE2 GLU S 40 22.513 20.922 23.020 1.00 0.00 O ATOM 0 H GLU S 40 21.034 19.091 18.380 1.00 0.00 H new ATOM 0 HA GLU S 40 19.786 18.701 20.922 1.00 0.00 H new ATOM 0 HB2 GLU S 40 20.596 21.021 19.104 1.00 0.00 H new ATOM 0 HB3 GLU S 40 19.796 21.360 20.626 1.00 0.00 H new ATOM 0 HG2 GLU S 40 22.107 19.417 20.681 1.00 0.00 H new ATOM 0 HG3 GLU S 40 22.489 21.112 20.450 1.00 0.00 H new ATOM 638 N GLU S 41 17.782 19.957 18.644 1.00 0.00 N ATOM 639 CA GLU S 41 16.334 20.196 18.383 1.00 0.00 C ATOM 640 C GLU S 41 15.798 19.153 17.399 1.00 0.00 C ATOM 641 O GLU S 41 15.928 19.292 16.198 1.00 0.00 O ATOM 642 CB GLU S 41 16.268 21.596 17.769 1.00 0.00 C ATOM 643 CG GLU S 41 16.067 22.631 18.878 1.00 0.00 C ATOM 644 CD GLU S 41 15.642 23.965 18.261 1.00 0.00 C ATOM 645 OE1 GLU S 41 16.326 24.424 17.361 1.00 0.00 O ATOM 646 OE2 GLU S 41 14.639 24.505 18.699 1.00 0.00 O ATOM 0 H GLU S 41 18.403 20.159 17.861 1.00 0.00 H new ATOM 0 HA GLU S 41 15.732 20.120 19.288 1.00 0.00 H new ATOM 0 HB2 GLU S 41 17.186 21.808 17.221 1.00 0.00 H new ATOM 0 HB3 GLU S 41 15.449 21.652 17.052 1.00 0.00 H new ATOM 0 HG2 GLU S 41 15.308 22.285 19.580 1.00 0.00 H new ATOM 0 HG3 GLU S 41 16.990 22.758 19.443 1.00 0.00 H new ATOM 653 N SER S 42 15.197 18.106 17.897 1.00 0.00 N ATOM 654 CA SER S 42 14.656 17.053 16.991 1.00 0.00 C ATOM 655 C SER S 42 13.236 17.414 16.546 1.00 0.00 C ATOM 656 O SER S 42 12.282 16.742 16.882 1.00 0.00 O ATOM 657 CB SER S 42 14.646 15.776 17.828 1.00 0.00 C ATOM 658 OG SER S 42 15.912 15.617 18.456 1.00 0.00 O ATOM 0 H SER S 42 15.057 17.935 18.893 1.00 0.00 H new ATOM 0 HA SER S 42 15.253 16.942 16.086 1.00 0.00 H new ATOM 0 HB2 SER S 42 13.858 15.826 18.579 1.00 0.00 H new ATOM 0 HB3 SER S 42 14.430 14.915 17.196 1.00 0.00 H new ATOM 0 HG SER S 42 15.909 14.799 18.996 1.00 0.00 H new ATOM 664 N LYS S 43 13.089 18.469 15.792 1.00 0.00 N ATOM 665 CA LYS S 43 11.731 18.870 15.326 1.00 0.00 C ATOM 666 C LYS S 43 10.776 18.989 16.517 1.00 0.00 C ATOM 667 O LYS S 43 10.622 20.045 17.098 1.00 0.00 O ATOM 668 CB LYS S 43 11.284 17.743 14.394 1.00 0.00 C ATOM 669 CG LYS S 43 12.128 17.771 13.118 1.00 0.00 C ATOM 670 CD LYS S 43 11.279 18.287 11.955 1.00 0.00 C ATOM 671 CE LYS S 43 12.123 18.318 10.680 1.00 0.00 C ATOM 672 NZ LYS S 43 12.240 19.761 10.331 1.00 0.00 N ATOM 0 H LYS S 43 13.851 19.071 15.478 1.00 0.00 H new ATOM 0 HA LYS S 43 11.736 19.838 14.825 1.00 0.00 H new ATOM 0 HB2 LYS S 43 11.392 16.780 14.893 1.00 0.00 H new ATOM 0 HB3 LYS S 43 10.229 17.858 14.147 1.00 0.00 H new ATOM 0 HG2 LYS S 43 12.998 18.412 13.259 1.00 0.00 H new ATOM 0 HG3 LYS S 43 12.501 16.772 12.894 1.00 0.00 H new ATOM 0 HD2 LYS S 43 10.410 17.645 11.813 1.00 0.00 H new ATOM 0 HD3 LYS S 43 10.904 19.286 12.180 1.00 0.00 H new ATOM 0 HE2 LYS S 43 13.103 17.871 10.845 1.00 0.00 H new ATOM 0 HE3 LYS S 43 11.647 17.755 9.877 1.00 0.00 H new ATOM 0 HZ1 LYS S 43 12.807 19.864 9.465 1.00 0.00 H new ATOM 0 HZ2 LYS S 43 11.292 20.158 10.173 1.00 0.00 H new ATOM 0 HZ3 LYS S 43 12.703 20.270 11.110 1.00 0.00 H new ATOM 686 N GLY S 44 10.132 17.915 16.884 1.00 0.00 N ATOM 687 CA GLY S 44 9.188 17.969 18.036 1.00 0.00 C ATOM 688 C GLY S 44 7.941 18.759 17.637 1.00 0.00 C ATOM 689 O GLY S 44 6.834 18.261 17.692 1.00 0.00 O ATOM 0 H GLY S 44 10.219 17.003 16.436 1.00 0.00 H new ATOM 0 HA2 GLY S 44 8.910 16.960 18.340 1.00 0.00 H new ATOM 0 HA3 GLY S 44 9.670 18.439 18.893 1.00 0.00 H new TER 693 GLY S 44