USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 290 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 9 THR OG1 : rot 90:sc= -1.85 USER MOD Set 1.2: S 12 GLN : amide:sc= -6.15! C(o=-8!,f=-16!) USER MOD Single : S 5 TYR OH : rot 150:sc= -0.499 USER MOD Single : S 6 SER OG : rot 180:sc= 0 USER MOD Single : S 7 SER OG : rot -14:sc= 0.632 USER MOD Single : S 14 LYS NZ :NH3+ -119:sc= -0.0638 (180deg=-0.599) USER MOD Single : S 18 THR OG1 : rot 51:sc= -4.61! USER MOD Single : S 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 21 ASN : amide:sc= 0.608 K(o=0.61,f=0) USER MOD Single : S 23 SER OG : rot 180:sc= 0.267 USER MOD Single : S 28 LYS NZ :NH3+ -149:sc= 0.822 (180deg=-0.0961) USER MOD Single : S 29 ASN : amide:sc= -1.27! K(o=-1.3!,f=0.17) USER MOD Single : S 33 GLN : amide:sc= -0.553 K(o=-0.55,f=0) USER MOD Single : S 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N ASP S 4 28.227 13.037 21.707 1.00 0.00 N ATOM 32 CA ASP S 4 28.366 12.355 20.386 1.00 0.00 C ATOM 33 C ASP S 4 29.251 13.183 19.450 1.00 0.00 C ATOM 34 O ASP S 4 30.459 13.089 19.485 1.00 0.00 O ATOM 35 CB ASP S 4 26.943 12.234 19.818 1.00 0.00 C ATOM 36 CG ASP S 4 26.104 13.448 20.231 1.00 0.00 C ATOM 37 OD1 ASP S 4 25.674 13.486 21.371 1.00 0.00 O ATOM 38 OD2 ASP S 4 25.907 14.318 19.398 1.00 0.00 O ATOM 0 HA ASP S 4 28.836 11.377 20.488 1.00 0.00 H new ATOM 0 HB2 ASP S 4 26.982 12.163 18.731 1.00 0.00 H new ATOM 0 HB3 ASP S 4 26.475 11.319 20.181 1.00 0.00 H new ATOM 43 N TYR S 5 28.651 13.985 18.613 1.00 0.00 N ATOM 44 CA TYR S 5 29.438 14.819 17.648 1.00 0.00 C ATOM 45 C TYR S 5 30.553 15.567 18.366 1.00 0.00 C ATOM 46 O TYR S 5 31.569 15.885 17.776 1.00 0.00 O ATOM 47 CB TYR S 5 28.434 15.830 17.100 1.00 0.00 C ATOM 48 CG TYR S 5 27.176 15.110 16.710 1.00 0.00 C ATOM 49 CD1 TYR S 5 27.258 13.966 15.918 1.00 0.00 C ATOM 50 CD2 TYR S 5 25.935 15.574 17.156 1.00 0.00 C ATOM 51 CE1 TYR S 5 26.092 13.278 15.560 1.00 0.00 C ATOM 52 CE2 TYR S 5 24.768 14.888 16.801 1.00 0.00 C ATOM 53 CZ TYR S 5 24.846 13.741 16.002 1.00 0.00 C ATOM 54 OH TYR S 5 23.696 13.063 15.652 1.00 0.00 O ATOM 0 H TYR S 5 27.640 14.102 18.553 1.00 0.00 H new ATOM 0 HA TYR S 5 29.900 14.207 16.873 1.00 0.00 H new ATOM 0 HB2 TYR S 5 28.216 16.589 17.852 1.00 0.00 H new ATOM 0 HB3 TYR S 5 28.854 16.348 16.238 1.00 0.00 H new ATOM 0 HD1 TYR S 5 28.220 13.610 15.581 1.00 0.00 H new ATOM 0 HD2 TYR S 5 25.877 16.459 17.772 1.00 0.00 H new ATOM 0 HE1 TYR S 5 26.153 12.393 14.945 1.00 0.00 H new ATOM 0 HE2 TYR S 5 23.807 15.243 17.143 1.00 0.00 H new ATOM 0 HH TYR S 5 23.024 13.172 16.357 1.00 0.00 H new ATOM 64 N SER S 6 30.335 15.856 19.626 1.00 0.00 N ATOM 65 CA SER S 6 31.325 16.608 20.461 1.00 0.00 C ATOM 66 C SER S 6 32.712 16.682 19.814 1.00 0.00 C ATOM 67 O SER S 6 33.290 17.746 19.712 1.00 0.00 O ATOM 68 CB SER S 6 31.392 15.833 21.775 1.00 0.00 C ATOM 69 OG SER S 6 31.512 16.750 22.855 1.00 0.00 O ATOM 0 H SER S 6 29.485 15.593 20.125 1.00 0.00 H new ATOM 0 HA SER S 6 31.014 17.645 20.590 1.00 0.00 H new ATOM 0 HB2 SER S 6 30.496 15.224 21.898 1.00 0.00 H new ATOM 0 HB3 SER S 6 32.242 15.151 21.766 1.00 0.00 H new ATOM 0 HG SER S 6 31.554 16.256 23.700 1.00 0.00 H new ATOM 75 N SER S 7 33.270 15.578 19.387 1.00 0.00 N ATOM 76 CA SER S 7 34.625 15.662 18.774 1.00 0.00 C ATOM 77 C SER S 7 34.883 14.566 17.729 1.00 0.00 C ATOM 78 O SER S 7 35.960 14.006 17.691 1.00 0.00 O ATOM 79 CB SER S 7 35.586 15.501 19.951 1.00 0.00 C ATOM 80 OG SER S 7 35.449 16.613 20.825 1.00 0.00 O ATOM 0 H SER S 7 32.858 14.646 19.435 1.00 0.00 H new ATOM 0 HA SER S 7 34.746 16.602 18.235 1.00 0.00 H new ATOM 0 HB2 SER S 7 35.373 14.575 20.486 1.00 0.00 H new ATOM 0 HB3 SER S 7 36.612 15.432 19.590 1.00 0.00 H new ATOM 0 HG SER S 7 34.952 17.326 20.372 1.00 0.00 H new ATOM 86 N LEU S 8 33.954 14.265 16.851 1.00 0.00 N ATOM 87 CA LEU S 8 34.286 13.220 15.823 1.00 0.00 C ATOM 88 C LEU S 8 35.034 13.892 14.685 1.00 0.00 C ATOM 89 O LEU S 8 34.930 15.085 14.484 1.00 0.00 O ATOM 90 CB LEU S 8 32.991 12.593 15.251 1.00 0.00 C ATOM 91 CG LEU S 8 31.744 13.067 15.984 1.00 0.00 C ATOM 92 CD1 LEU S 8 30.526 12.311 15.450 1.00 0.00 C ATOM 93 CD2 LEU S 8 31.918 12.756 17.461 1.00 0.00 C ATOM 0 H LEU S 8 33.021 14.674 16.798 1.00 0.00 H new ATOM 0 HA LEU S 8 34.888 12.439 16.287 1.00 0.00 H new ATOM 0 HB2 LEU S 8 32.905 12.844 14.194 1.00 0.00 H new ATOM 0 HB3 LEU S 8 33.057 11.507 15.316 1.00 0.00 H new ATOM 0 HG LEU S 8 31.598 14.137 15.834 1.00 0.00 H new ATOM 0 HD11 LEU S 8 29.631 12.648 15.973 1.00 0.00 H new ATOM 0 HD12 LEU S 8 30.417 12.504 14.383 1.00 0.00 H new ATOM 0 HD13 LEU S 8 30.661 11.242 15.614 1.00 0.00 H new ATOM 0 HD21 LEU S 8 31.036 13.087 18.009 1.00 0.00 H new ATOM 0 HD22 LEU S 8 32.046 11.682 17.594 1.00 0.00 H new ATOM 0 HD23 LEU S 8 32.797 13.276 17.841 1.00 0.00 H new ATOM 105 N THR S 9 35.766 13.146 13.920 1.00 0.00 N ATOM 106 CA THR S 9 36.482 13.768 12.782 1.00 0.00 C ATOM 107 C THR S 9 35.468 14.055 11.677 1.00 0.00 C ATOM 108 O THR S 9 34.374 13.512 11.669 1.00 0.00 O ATOM 109 CB THR S 9 37.505 12.725 12.329 1.00 0.00 C ATOM 110 OG1 THR S 9 36.922 11.431 12.401 1.00 0.00 O ATOM 111 CG2 THR S 9 38.735 12.784 13.234 1.00 0.00 C ATOM 0 H THR S 9 35.900 12.141 14.030 1.00 0.00 H new ATOM 0 HA THR S 9 36.973 14.706 13.040 1.00 0.00 H new ATOM 0 HB THR S 9 37.805 12.933 11.302 1.00 0.00 H new ATOM 0 HG1 THR S 9 36.492 11.218 11.546 1.00 0.00 H new ATOM 0 HG21 THR S 9 39.462 12.040 12.909 1.00 0.00 H new ATOM 0 HG22 THR S 9 39.182 13.777 13.177 1.00 0.00 H new ATOM 0 HG23 THR S 9 38.440 12.578 14.263 1.00 0.00 H new ATOM 119 N VAL S 10 35.800 14.902 10.751 1.00 0.00 N ATOM 120 CA VAL S 10 34.842 15.214 9.668 1.00 0.00 C ATOM 121 C VAL S 10 34.331 13.911 9.055 1.00 0.00 C ATOM 122 O VAL S 10 33.235 13.841 8.534 1.00 0.00 O ATOM 123 CB VAL S 10 35.654 16.026 8.664 1.00 0.00 C ATOM 124 CG1 VAL S 10 36.877 15.224 8.224 1.00 0.00 C ATOM 125 CG2 VAL S 10 34.786 16.345 7.454 1.00 0.00 C ATOM 0 H VAL S 10 36.694 15.391 10.699 1.00 0.00 H new ATOM 0 HA VAL S 10 33.965 15.765 10.007 1.00 0.00 H new ATOM 0 HB VAL S 10 35.984 16.955 9.129 1.00 0.00 H new ATOM 0 HG11 VAL S 10 37.455 15.806 7.507 1.00 0.00 H new ATOM 0 HG12 VAL S 10 37.496 14.999 9.092 1.00 0.00 H new ATOM 0 HG13 VAL S 10 36.553 14.293 7.758 1.00 0.00 H new ATOM 0 HG21 VAL S 10 35.364 16.925 6.735 1.00 0.00 H new ATOM 0 HG22 VAL S 10 34.455 15.417 6.989 1.00 0.00 H new ATOM 0 HG23 VAL S 10 33.917 16.922 7.771 1.00 0.00 H new ATOM 135 N VAL S 11 35.121 12.873 9.121 1.00 0.00 N ATOM 136 CA VAL S 11 34.689 11.566 8.550 1.00 0.00 C ATOM 137 C VAL S 11 33.526 10.975 9.362 1.00 0.00 C ATOM 138 O VAL S 11 32.552 10.506 8.803 1.00 0.00 O ATOM 139 CB VAL S 11 35.929 10.673 8.645 1.00 0.00 C ATOM 140 CG1 VAL S 11 35.519 9.203 8.528 1.00 0.00 C ATOM 141 CG2 VAL S 11 36.895 11.023 7.511 1.00 0.00 C ATOM 0 H VAL S 11 36.048 12.875 9.546 1.00 0.00 H new ATOM 0 HA VAL S 11 34.328 11.662 7.526 1.00 0.00 H new ATOM 0 HB VAL S 11 36.417 10.835 9.606 1.00 0.00 H new ATOM 0 HG11 VAL S 11 36.405 8.572 8.596 1.00 0.00 H new ATOM 0 HG12 VAL S 11 34.831 8.952 9.335 1.00 0.00 H new ATOM 0 HG13 VAL S 11 35.028 9.037 7.569 1.00 0.00 H new ATOM 0 HG21 VAL S 11 37.779 10.388 7.577 1.00 0.00 H new ATOM 0 HG22 VAL S 11 36.403 10.862 6.552 1.00 0.00 H new ATOM 0 HG23 VAL S 11 37.192 12.068 7.596 1.00 0.00 H new ATOM 151 N GLN S 12 33.604 10.991 10.672 1.00 0.00 N ATOM 152 CA GLN S 12 32.470 10.412 11.463 1.00 0.00 C ATOM 153 C GLN S 12 31.263 11.335 11.371 1.00 0.00 C ATOM 154 O GLN S 12 30.155 10.896 11.149 1.00 0.00 O ATOM 155 CB GLN S 12 32.895 10.303 12.943 1.00 0.00 C ATOM 156 CG GLN S 12 34.413 10.316 13.110 1.00 0.00 C ATOM 157 CD GLN S 12 35.056 9.330 12.130 1.00 0.00 C ATOM 158 OE1 GLN S 12 35.811 9.722 11.264 1.00 0.00 O ATOM 159 NE2 GLN S 12 34.787 8.057 12.235 1.00 0.00 N ATOM 0 H GLN S 12 34.380 11.368 11.216 1.00 0.00 H new ATOM 0 HA GLN S 12 32.215 9.429 11.068 1.00 0.00 H new ATOM 0 HB2 GLN S 12 32.462 11.130 13.505 1.00 0.00 H new ATOM 0 HB3 GLN S 12 32.492 9.384 13.368 1.00 0.00 H new ATOM 0 HG2 GLN S 12 34.798 11.320 12.933 1.00 0.00 H new ATOM 0 HG3 GLN S 12 34.677 10.049 14.133 1.00 0.00 H new ATOM 0 HE21 GLN S 12 34.153 7.728 12.963 1.00 0.00 H new ATOM 0 HE22 GLN S 12 35.211 7.391 11.589 1.00 0.00 H new ATOM 168 N LEU S 13 31.467 12.616 11.522 1.00 0.00 N ATOM 169 CA LEU S 13 30.312 13.552 11.438 1.00 0.00 C ATOM 170 C LEU S 13 29.634 13.369 10.077 1.00 0.00 C ATOM 171 O LEU S 13 28.416 13.279 9.969 1.00 0.00 O ATOM 172 CB LEU S 13 30.915 14.956 11.578 1.00 0.00 C ATOM 173 CG LEU S 13 31.799 15.042 12.827 1.00 0.00 C ATOM 174 CD1 LEU S 13 32.974 15.976 12.542 1.00 0.00 C ATOM 175 CD2 LEU S 13 31.003 15.600 14.005 1.00 0.00 C ATOM 0 H LEU S 13 32.373 13.050 11.698 1.00 0.00 H new ATOM 0 HA LEU S 13 29.559 13.379 12.207 1.00 0.00 H new ATOM 0 HB2 LEU S 13 31.504 15.195 10.692 1.00 0.00 H new ATOM 0 HB3 LEU S 13 30.117 15.696 11.639 1.00 0.00 H new ATOM 0 HG LEU S 13 32.156 14.043 13.077 1.00 0.00 H new ATOM 0 HD11 LEU S 13 33.608 16.043 13.426 1.00 0.00 H new ATOM 0 HD12 LEU S 13 33.555 15.585 11.707 1.00 0.00 H new ATOM 0 HD13 LEU S 13 32.598 16.967 12.290 1.00 0.00 H new ATOM 0 HD21 LEU S 13 31.645 15.655 14.884 1.00 0.00 H new ATOM 0 HD22 LEU S 13 30.639 16.597 13.758 1.00 0.00 H new ATOM 0 HD23 LEU S 13 30.156 14.946 14.214 1.00 0.00 H new ATOM 187 N LYS S 14 30.417 13.270 9.039 1.00 0.00 N ATOM 188 CA LYS S 14 29.836 13.052 7.690 1.00 0.00 C ATOM 189 C LYS S 14 29.179 11.672 7.642 1.00 0.00 C ATOM 190 O LYS S 14 28.187 11.470 6.971 1.00 0.00 O ATOM 191 CB LYS S 14 31.022 13.121 6.728 1.00 0.00 C ATOM 192 CG LYS S 14 30.553 12.782 5.312 1.00 0.00 C ATOM 193 CD LYS S 14 30.249 14.075 4.553 1.00 0.00 C ATOM 194 CE LYS S 14 31.502 14.536 3.805 1.00 0.00 C ATOM 195 NZ LYS S 14 31.628 13.602 2.653 1.00 0.00 N ATOM 0 H LYS S 14 31.435 13.331 9.069 1.00 0.00 H new ATOM 0 HA LYS S 14 29.073 13.787 7.434 1.00 0.00 H new ATOM 0 HB2 LYS S 14 31.462 14.118 6.748 1.00 0.00 H new ATOM 0 HB3 LYS S 14 31.799 12.424 7.042 1.00 0.00 H new ATOM 0 HG2 LYS S 14 31.322 12.213 4.789 1.00 0.00 H new ATOM 0 HG3 LYS S 14 29.663 12.154 5.353 1.00 0.00 H new ATOM 0 HD2 LYS S 14 29.432 13.913 3.850 1.00 0.00 H new ATOM 0 HD3 LYS S 14 29.922 14.849 5.248 1.00 0.00 H new ATOM 0 HE2 LYS S 14 31.403 15.568 3.468 1.00 0.00 H new ATOM 0 HE3 LYS S 14 32.383 14.493 4.446 1.00 0.00 H new ATOM 0 HZ1 LYS S 14 32.529 13.086 2.721 1.00 0.00 H new ATOM 0 HZ2 LYS S 14 30.839 12.924 2.668 1.00 0.00 H new ATOM 0 HZ3 LYS S 14 31.604 14.142 1.764 1.00 0.00 H new ATOM 209 N ASP S 15 29.725 10.718 8.353 1.00 0.00 N ATOM 210 CA ASP S 15 29.126 9.352 8.346 1.00 0.00 C ATOM 211 C ASP S 15 27.784 9.354 9.091 1.00 0.00 C ATOM 212 O ASP S 15 26.789 8.855 8.593 1.00 0.00 O ATOM 213 CB ASP S 15 30.140 8.472 9.077 1.00 0.00 C ATOM 214 CG ASP S 15 30.620 7.360 8.140 1.00 0.00 C ATOM 215 OD1 ASP S 15 30.877 7.656 6.985 1.00 0.00 O ATOM 216 OD2 ASP S 15 30.721 6.234 8.595 1.00 0.00 O ATOM 0 H ASP S 15 30.556 10.826 8.935 1.00 0.00 H new ATOM 0 HA ASP S 15 28.927 8.996 7.335 1.00 0.00 H new ATOM 0 HB2 ASP S 15 30.987 9.073 9.409 1.00 0.00 H new ATOM 0 HB3 ASP S 15 29.686 8.040 9.969 1.00 0.00 H new ATOM 221 N LEU S 16 27.734 9.907 10.276 1.00 0.00 N ATOM 222 CA LEU S 16 26.439 9.912 11.004 1.00 0.00 C ATOM 223 C LEU S 16 25.382 10.660 10.187 1.00 0.00 C ATOM 224 O LEU S 16 24.260 10.208 10.063 1.00 0.00 O ATOM 225 CB LEU S 16 26.645 10.596 12.376 1.00 0.00 C ATOM 226 CG LEU S 16 27.774 11.635 12.375 1.00 0.00 C ATOM 227 CD1 LEU S 16 27.243 12.959 12.910 1.00 0.00 C ATOM 228 CD2 LEU S 16 28.896 11.162 13.299 1.00 0.00 C ATOM 0 H LEU S 16 28.518 10.345 10.759 1.00 0.00 H new ATOM 0 HA LEU S 16 26.092 8.890 11.155 1.00 0.00 H new ATOM 0 HB2 LEU S 16 25.716 11.080 12.675 1.00 0.00 H new ATOM 0 HB3 LEU S 16 26.863 9.834 13.124 1.00 0.00 H new ATOM 0 HG LEU S 16 28.146 11.760 11.358 1.00 0.00 H new ATOM 0 HD11 LEU S 16 28.044 13.699 12.910 1.00 0.00 H new ATOM 0 HD12 LEU S 16 26.428 13.307 12.276 1.00 0.00 H new ATOM 0 HD13 LEU S 16 26.877 12.820 13.927 1.00 0.00 H new ATOM 0 HD21 LEU S 16 29.700 11.898 13.301 1.00 0.00 H new ATOM 0 HD22 LEU S 16 28.509 11.045 14.311 1.00 0.00 H new ATOM 0 HD23 LEU S 16 29.280 10.205 12.945 1.00 0.00 H new ATOM 240 N LEU S 17 25.710 11.792 9.617 1.00 0.00 N ATOM 241 CA LEU S 17 24.680 12.520 8.824 1.00 0.00 C ATOM 242 C LEU S 17 24.379 11.790 7.520 1.00 0.00 C ATOM 243 O LEU S 17 23.248 11.776 7.066 1.00 0.00 O ATOM 244 CB LEU S 17 25.268 13.901 8.577 1.00 0.00 C ATOM 245 CG LEU S 17 24.923 14.806 9.764 1.00 0.00 C ATOM 246 CD1 LEU S 17 25.140 16.262 9.396 1.00 0.00 C ATOM 247 CD2 LEU S 17 23.475 14.628 10.220 1.00 0.00 C ATOM 0 H LEU S 17 26.628 12.235 9.665 1.00 0.00 H new ATOM 0 HA LEU S 17 23.727 12.585 9.349 1.00 0.00 H new ATOM 0 HB2 LEU S 17 26.349 13.834 8.455 1.00 0.00 H new ATOM 0 HB3 LEU S 17 24.869 14.321 7.654 1.00 0.00 H new ATOM 0 HG LEU S 17 25.583 14.519 10.583 1.00 0.00 H new ATOM 0 HD11 LEU S 17 24.891 16.894 10.249 1.00 0.00 H new ATOM 0 HD12 LEU S 17 26.184 16.416 9.122 1.00 0.00 H new ATOM 0 HD13 LEU S 17 24.501 16.523 8.552 1.00 0.00 H new ATOM 0 HD21 LEU S 17 23.275 15.289 11.063 1.00 0.00 H new ATOM 0 HD22 LEU S 17 22.802 14.874 9.399 1.00 0.00 H new ATOM 0 HD23 LEU S 17 23.314 13.594 10.524 1.00 0.00 H new ATOM 259 N THR S 18 25.348 11.154 6.922 1.00 0.00 N ATOM 260 CA THR S 18 25.035 10.409 5.678 1.00 0.00 C ATOM 261 C THR S 18 23.971 9.379 6.040 1.00 0.00 C ATOM 262 O THR S 18 23.015 9.167 5.322 1.00 0.00 O ATOM 263 CB THR S 18 26.339 9.729 5.250 1.00 0.00 C ATOM 264 OG1 THR S 18 27.140 9.476 6.394 1.00 0.00 O ATOM 265 CG2 THR S 18 27.099 10.641 4.285 1.00 0.00 C ATOM 0 H THR S 18 26.319 11.119 7.233 1.00 0.00 H new ATOM 0 HA THR S 18 24.664 11.037 4.868 1.00 0.00 H new ATOM 0 HB THR S 18 26.110 8.787 4.753 1.00 0.00 H new ATOM 0 HG1 THR S 18 26.607 9.007 7.070 1.00 0.00 H new ATOM 0 HG21 THR S 18 28.027 10.156 3.981 1.00 0.00 H new ATOM 0 HG22 THR S 18 26.485 10.833 3.405 1.00 0.00 H new ATOM 0 HG23 THR S 18 27.328 11.585 4.780 1.00 0.00 H new ATOM 273 N LYS S 19 24.119 8.768 7.187 1.00 0.00 N ATOM 274 CA LYS S 19 23.105 7.782 7.648 1.00 0.00 C ATOM 275 C LYS S 19 21.894 8.527 8.228 1.00 0.00 C ATOM 276 O LYS S 19 20.823 7.974 8.375 1.00 0.00 O ATOM 277 CB LYS S 19 23.808 6.961 8.730 1.00 0.00 C ATOM 278 CG LYS S 19 24.577 5.810 8.076 1.00 0.00 C ATOM 279 CD LYS S 19 24.836 4.714 9.110 1.00 0.00 C ATOM 280 CE LYS S 19 25.434 3.488 8.416 1.00 0.00 C ATOM 281 NZ LYS S 19 24.529 2.362 8.777 1.00 0.00 N ATOM 0 H LYS S 19 24.902 8.912 7.824 1.00 0.00 H new ATOM 0 HA LYS S 19 22.738 7.147 6.842 1.00 0.00 H new ATOM 0 HB2 LYS S 19 24.491 7.594 9.296 1.00 0.00 H new ATOM 0 HB3 LYS S 19 23.077 6.569 9.437 1.00 0.00 H new ATOM 0 HG2 LYS S 19 24.006 5.407 7.239 1.00 0.00 H new ATOM 0 HG3 LYS S 19 25.522 6.174 7.672 1.00 0.00 H new ATOM 0 HD2 LYS S 19 25.517 5.078 9.879 1.00 0.00 H new ATOM 0 HD3 LYS S 19 23.906 4.444 9.610 1.00 0.00 H new ATOM 0 HE2 LYS S 19 25.478 3.628 7.336 1.00 0.00 H new ATOM 0 HE3 LYS S 19 26.453 3.300 8.755 1.00 0.00 H new ATOM 0 HZ1 LYS S 19 24.874 1.485 8.337 1.00 0.00 H new ATOM 0 HZ2 LYS S 19 24.512 2.248 9.811 1.00 0.00 H new ATOM 0 HZ3 LYS S 19 23.568 2.566 8.435 1.00 0.00 H new ATOM 295 N ARG S 20 22.064 9.785 8.562 1.00 0.00 N ATOM 296 CA ARG S 20 20.928 10.573 9.136 1.00 0.00 C ATOM 297 C ARG S 20 20.096 11.198 8.016 1.00 0.00 C ATOM 298 O ARG S 20 19.092 11.835 8.261 1.00 0.00 O ATOM 299 CB ARG S 20 21.591 11.681 9.968 1.00 0.00 C ATOM 300 CG ARG S 20 20.791 11.915 11.249 1.00 0.00 C ATOM 301 CD ARG S 20 21.207 13.252 11.866 1.00 0.00 C ATOM 302 NE ARG S 20 20.250 13.475 12.986 1.00 0.00 N ATOM 303 CZ ARG S 20 20.698 13.731 14.184 1.00 0.00 C ATOM 304 NH1 ARG S 20 21.767 14.462 14.340 1.00 0.00 N ATOM 305 NH2 ARG S 20 20.073 13.258 15.228 1.00 0.00 N ATOM 0 H ARG S 20 22.939 10.299 8.462 1.00 0.00 H new ATOM 0 HA ARG S 20 20.260 9.949 9.730 1.00 0.00 H new ATOM 0 HB2 ARG S 20 22.615 11.400 10.214 1.00 0.00 H new ATOM 0 HB3 ARG S 20 21.644 12.602 9.388 1.00 0.00 H new ATOM 0 HG2 ARG S 20 19.723 11.919 11.029 1.00 0.00 H new ATOM 0 HG3 ARG S 20 20.968 11.104 11.956 1.00 0.00 H new ATOM 0 HD2 ARG S 20 22.235 13.217 12.226 1.00 0.00 H new ATOM 0 HD3 ARG S 20 21.153 14.058 11.134 1.00 0.00 H new ATOM 0 HE ARG S 20 19.245 13.428 12.816 1.00 0.00 H new ATOM 0 HH11 ARG S 20 22.254 14.834 13.525 1.00 0.00 H new ATOM 0 HH12 ARG S 20 22.116 14.661 15.277 1.00 0.00 H new ATOM 0 HH21 ARG S 20 19.235 12.689 15.106 1.00 0.00 H new ATOM 0 HH22 ARG S 20 20.422 13.458 16.165 1.00 0.00 H new ATOM 319 N ASN S 21 20.516 11.047 6.788 1.00 0.00 N ATOM 320 CA ASN S 21 19.757 11.661 5.669 1.00 0.00 C ATOM 321 C ASN S 21 19.892 13.171 5.791 1.00 0.00 C ATOM 322 O ASN S 21 19.082 13.931 5.299 1.00 0.00 O ATOM 323 CB ASN S 21 18.305 11.222 5.863 1.00 0.00 C ATOM 324 CG ASN S 21 17.631 11.079 4.497 1.00 0.00 C ATOM 325 OD1 ASN S 21 17.211 10.002 4.124 1.00 0.00 O ATOM 326 ND2 ASN S 21 17.508 12.128 3.731 1.00 0.00 N ATOM 0 H ASN S 21 21.350 10.526 6.516 1.00 0.00 H new ATOM 0 HA ASN S 21 20.115 11.361 4.684 1.00 0.00 H new ATOM 0 HB2 ASN S 21 18.269 10.274 6.400 1.00 0.00 H new ATOM 0 HB3 ASN S 21 17.770 11.953 6.470 1.00 0.00 H new ATOM 0 HD21 ASN S 21 17.059 12.044 2.819 1.00 0.00 H new ATOM 0 HD22 ASN S 21 17.861 13.032 4.044 1.00 0.00 H new ATOM 333 N LEU S 22 20.920 13.600 6.466 1.00 0.00 N ATOM 334 CA LEU S 22 21.143 15.053 6.660 1.00 0.00 C ATOM 335 C LEU S 22 22.645 15.327 6.658 1.00 0.00 C ATOM 336 O LEU S 22 23.262 15.414 7.689 1.00 0.00 O ATOM 337 CB LEU S 22 20.529 15.345 8.035 1.00 0.00 C ATOM 338 CG LEU S 22 20.541 16.850 8.325 1.00 0.00 C ATOM 339 CD1 LEU S 22 21.922 17.249 8.840 1.00 0.00 C ATOM 340 CD2 LEU S 22 20.223 17.635 7.047 1.00 0.00 C ATOM 0 H LEU S 22 21.622 12.997 6.895 1.00 0.00 H new ATOM 0 HA LEU S 22 20.702 15.675 5.881 1.00 0.00 H new ATOM 0 HB2 LEU S 22 19.506 14.971 8.069 1.00 0.00 H new ATOM 0 HB3 LEU S 22 21.087 14.816 8.808 1.00 0.00 H new ATOM 0 HG LEU S 22 19.785 17.079 9.077 1.00 0.00 H new ATOM 0 HD11 LEU S 22 21.938 18.319 9.048 1.00 0.00 H new ATOM 0 HD12 LEU S 22 22.143 16.698 9.754 1.00 0.00 H new ATOM 0 HD13 LEU S 22 22.673 17.015 8.085 1.00 0.00 H new ATOM 0 HD21 LEU S 22 20.234 18.703 7.264 1.00 0.00 H new ATOM 0 HD22 LEU S 22 20.972 17.411 6.287 1.00 0.00 H new ATOM 0 HD23 LEU S 22 19.237 17.349 6.680 1.00 0.00 H new ATOM 352 N SER S 23 23.240 15.437 5.503 1.00 0.00 N ATOM 353 CA SER S 23 24.707 15.668 5.435 1.00 0.00 C ATOM 354 C SER S 23 25.142 16.736 6.422 1.00 0.00 C ATOM 355 O SER S 23 24.339 17.336 7.093 1.00 0.00 O ATOM 356 CB SER S 23 24.988 16.130 4.020 1.00 0.00 C ATOM 357 OG SER S 23 23.899 15.769 3.179 1.00 0.00 O ATOM 0 H SER S 23 22.770 15.376 4.600 1.00 0.00 H new ATOM 0 HA SER S 23 25.255 14.760 5.688 1.00 0.00 H new ATOM 0 HB2 SER S 23 25.134 17.210 4.001 1.00 0.00 H new ATOM 0 HB3 SER S 23 25.910 15.677 3.654 1.00 0.00 H new ATOM 0 HG SER S 23 24.079 16.069 2.264 1.00 0.00 H new ATOM 363 N VAL S 24 26.412 16.981 6.510 1.00 0.00 N ATOM 364 CA VAL S 24 26.895 18.012 7.468 1.00 0.00 C ATOM 365 C VAL S 24 27.312 19.286 6.733 1.00 0.00 C ATOM 366 O VAL S 24 27.658 19.258 5.571 1.00 0.00 O ATOM 367 CB VAL S 24 28.101 17.414 8.211 1.00 0.00 C ATOM 368 CG1 VAL S 24 27.744 17.211 9.681 1.00 0.00 C ATOM 369 CG2 VAL S 24 28.520 16.066 7.615 1.00 0.00 C ATOM 0 H VAL S 24 27.138 16.516 5.964 1.00 0.00 H new ATOM 0 HA VAL S 24 26.100 18.282 8.164 1.00 0.00 H new ATOM 0 HB VAL S 24 28.933 18.111 8.109 1.00 0.00 H new ATOM 0 HG11 VAL S 24 28.599 16.787 10.208 1.00 0.00 H new ATOM 0 HG12 VAL S 24 27.482 18.170 10.128 1.00 0.00 H new ATOM 0 HG13 VAL S 24 26.896 16.531 9.759 1.00 0.00 H new ATOM 0 HG21 VAL S 24 29.375 15.675 8.166 1.00 0.00 H new ATOM 0 HG22 VAL S 24 27.690 15.363 7.686 1.00 0.00 H new ATOM 0 HG23 VAL S 24 28.793 16.200 6.568 1.00 0.00 H new ATOM 412 N LYS S 28 34.951 21.299 9.490 1.00 0.00 N ATOM 413 CA LYS S 28 34.888 20.443 10.706 1.00 0.00 C ATOM 414 C LYS S 28 33.958 21.081 11.743 1.00 0.00 C ATOM 415 O LYS S 28 33.104 20.429 12.314 1.00 0.00 O ATOM 416 CB LYS S 28 36.323 20.387 11.226 1.00 0.00 C ATOM 417 CG LYS S 28 36.379 19.518 12.483 1.00 0.00 C ATOM 418 CD LYS S 28 36.311 18.040 12.089 1.00 0.00 C ATOM 419 CE LYS S 28 35.546 17.266 13.166 1.00 0.00 C ATOM 420 NZ LYS S 28 36.506 17.133 14.297 1.00 0.00 N ATOM 0 HA LYS S 28 34.497 19.447 10.497 1.00 0.00 H new ATOM 0 HB2 LYS S 28 36.983 19.979 10.460 1.00 0.00 H new ATOM 0 HB3 LYS S 28 36.679 21.393 11.451 1.00 0.00 H new ATOM 0 HG2 LYS S 28 37.299 19.716 13.034 1.00 0.00 H new ATOM 0 HG3 LYS S 28 35.551 19.766 13.146 1.00 0.00 H new ATOM 0 HD2 LYS S 28 35.815 17.931 11.125 1.00 0.00 H new ATOM 0 HD3 LYS S 28 37.317 17.634 11.978 1.00 0.00 H new ATOM 0 HE2 LYS S 28 34.646 17.800 13.472 1.00 0.00 H new ATOM 0 HE3 LYS S 28 35.228 16.289 12.800 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 36.319 16.247 14.809 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 37.478 17.121 13.928 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 36.392 17.938 14.945 1.00 0.00 H new ATOM 434 N ASN S 29 34.105 22.355 11.984 1.00 0.00 N ATOM 435 CA ASN S 29 33.216 23.023 12.974 1.00 0.00 C ATOM 436 C ASN S 29 31.780 23.029 12.457 1.00 0.00 C ATOM 437 O ASN S 29 30.854 22.750 13.185 1.00 0.00 O ATOM 438 CB ASN S 29 33.733 24.450 13.103 1.00 0.00 C ATOM 439 CG ASN S 29 35.241 24.428 13.359 1.00 0.00 C ATOM 440 OD1 ASN S 29 35.675 24.382 14.493 1.00 0.00 O ATOM 441 ND2 ASN S 29 36.063 24.461 12.347 1.00 0.00 N ATOM 0 H ASN S 29 34.798 22.958 11.541 1.00 0.00 H new ATOM 0 HA ASN S 29 33.221 22.508 13.935 1.00 0.00 H new ATOM 0 HB2 ASN S 29 33.517 25.010 12.193 1.00 0.00 H new ATOM 0 HB3 ASN S 29 33.223 24.960 13.920 1.00 0.00 H new ATOM 0 HD21 ASN S 29 37.070 24.448 12.507 1.00 0.00 H new ATOM 0 HD22 ASN S 29 35.699 24.500 11.395 1.00 0.00 H new ATOM 448 N GLU S 30 31.584 23.335 11.203 1.00 0.00 N ATOM 449 CA GLU S 30 30.199 23.338 10.663 1.00 0.00 C ATOM 450 C GLU S 30 29.576 21.970 10.919 1.00 0.00 C ATOM 451 O GLU S 30 28.406 21.853 11.223 1.00 0.00 O ATOM 452 CB GLU S 30 30.346 23.600 9.166 1.00 0.00 C ATOM 453 CG GLU S 30 30.098 25.083 8.881 1.00 0.00 C ATOM 454 CD GLU S 30 28.593 25.346 8.812 1.00 0.00 C ATOM 455 OE1 GLU S 30 27.990 25.501 9.861 1.00 0.00 O ATOM 456 OE2 GLU S 30 28.069 25.386 7.711 1.00 0.00 O ATOM 0 H GLU S 30 32.316 23.580 10.537 1.00 0.00 H new ATOM 0 HA GLU S 30 29.560 24.089 11.127 1.00 0.00 H new ATOM 0 HB2 GLU S 30 31.344 23.317 8.833 1.00 0.00 H new ATOM 0 HB3 GLU S 30 29.638 22.988 8.608 1.00 0.00 H new ATOM 0 HG2 GLU S 30 30.549 25.695 9.662 1.00 0.00 H new ATOM 0 HG3 GLU S 30 30.571 25.367 7.941 1.00 0.00 H new ATOM 463 N LEU S 31 30.364 20.934 10.829 1.00 0.00 N ATOM 464 CA LEU S 31 29.843 19.576 11.103 1.00 0.00 C ATOM 465 C LEU S 31 29.471 19.499 12.578 1.00 0.00 C ATOM 466 O LEU S 31 28.399 19.066 12.946 1.00 0.00 O ATOM 467 CB LEU S 31 31.026 18.656 10.797 1.00 0.00 C ATOM 468 CG LEU S 31 31.322 18.580 9.284 1.00 0.00 C ATOM 469 CD1 LEU S 31 30.917 17.197 8.767 1.00 0.00 C ATOM 470 CD2 LEU S 31 30.560 19.665 8.497 1.00 0.00 C ATOM 0 H LEU S 31 31.351 20.976 10.576 1.00 0.00 H new ATOM 0 HA LEU S 31 28.961 19.310 10.520 1.00 0.00 H new ATOM 0 HB2 LEU S 31 31.911 19.016 11.322 1.00 0.00 H new ATOM 0 HB3 LEU S 31 30.815 17.656 11.176 1.00 0.00 H new ATOM 0 HG LEU S 31 32.389 18.749 9.136 1.00 0.00 H new ATOM 0 HD11 LEU S 31 31.122 17.134 7.698 1.00 0.00 H new ATOM 0 HD12 LEU S 31 31.487 16.431 9.292 1.00 0.00 H new ATOM 0 HD13 LEU S 31 29.853 17.041 8.942 1.00 0.00 H new ATOM 0 HD21 LEU S 31 30.795 19.578 7.436 1.00 0.00 H new ATOM 0 HD22 LEU S 31 29.488 19.535 8.643 1.00 0.00 H new ATOM 0 HD23 LEU S 31 30.858 20.651 8.855 1.00 0.00 H new ATOM 482 N VAL S 32 30.351 19.951 13.424 1.00 0.00 N ATOM 483 CA VAL S 32 30.061 19.944 14.880 1.00 0.00 C ATOM 484 C VAL S 32 28.788 20.764 15.147 1.00 0.00 C ATOM 485 O VAL S 32 27.921 20.366 15.901 1.00 0.00 O ATOM 486 CB VAL S 32 31.330 20.568 15.504 1.00 0.00 C ATOM 487 CG1 VAL S 32 31.023 21.874 16.255 1.00 0.00 C ATOM 488 CG2 VAL S 32 31.957 19.563 16.476 1.00 0.00 C ATOM 0 H VAL S 32 31.264 20.327 13.167 1.00 0.00 H new ATOM 0 HA VAL S 32 29.864 18.959 15.302 1.00 0.00 H new ATOM 0 HB VAL S 32 32.019 20.805 14.693 1.00 0.00 H new ATOM 0 HG11 VAL S 32 31.944 22.276 16.677 1.00 0.00 H new ATOM 0 HG12 VAL S 32 30.593 22.599 15.564 1.00 0.00 H new ATOM 0 HG13 VAL S 32 30.314 21.674 17.058 1.00 0.00 H new ATOM 0 HG21 VAL S 32 32.853 19.997 16.920 1.00 0.00 H new ATOM 0 HG22 VAL S 32 31.242 19.323 17.263 1.00 0.00 H new ATOM 0 HG23 VAL S 32 32.223 18.653 15.938 1.00 0.00 H new ATOM 498 N GLN S 33 28.677 21.905 14.523 1.00 0.00 N ATOM 499 CA GLN S 33 27.477 22.765 14.719 1.00 0.00 C ATOM 500 C GLN S 33 26.220 22.116 14.125 1.00 0.00 C ATOM 501 O GLN S 33 25.166 22.138 14.725 1.00 0.00 O ATOM 502 CB GLN S 33 27.803 24.067 13.985 1.00 0.00 C ATOM 503 CG GLN S 33 28.625 24.976 14.901 1.00 0.00 C ATOM 504 CD GLN S 33 27.700 25.987 15.583 1.00 0.00 C ATOM 505 OE1 GLN S 33 28.031 27.150 15.696 1.00 0.00 O ATOM 506 NE2 GLN S 33 26.546 25.589 16.044 1.00 0.00 N ATOM 0 H GLN S 33 29.374 22.281 13.880 1.00 0.00 H new ATOM 0 HA GLN S 33 27.266 22.923 15.777 1.00 0.00 H new ATOM 0 HB2 GLN S 33 28.359 23.853 13.072 1.00 0.00 H new ATOM 0 HB3 GLN S 33 26.883 24.569 13.687 1.00 0.00 H new ATOM 0 HG2 GLN S 33 29.145 24.380 15.651 1.00 0.00 H new ATOM 0 HG3 GLN S 33 29.388 25.498 14.323 1.00 0.00 H new ATOM 0 HE21 GLN S 33 26.268 24.612 15.949 1.00 0.00 H new ATOM 0 HE22 GLN S 33 25.922 26.255 16.499 1.00 0.00 H new ATOM 515 N ARG S 34 26.308 21.557 12.945 1.00 0.00 N ATOM 516 CA ARG S 34 25.091 20.940 12.334 1.00 0.00 C ATOM 517 C ARG S 34 24.601 19.754 13.170 1.00 0.00 C ATOM 518 O ARG S 34 23.418 19.595 13.397 1.00 0.00 O ATOM 519 CB ARG S 34 25.514 20.446 10.940 1.00 0.00 C ATOM 520 CG ARG S 34 24.482 19.422 10.441 1.00 0.00 C ATOM 521 CD ARG S 34 24.305 19.526 8.925 1.00 0.00 C ATOM 522 NE ARG S 34 23.395 20.687 8.720 1.00 0.00 N ATOM 523 CZ ARG S 34 22.165 20.637 9.152 1.00 0.00 C ATOM 524 NH1 ARG S 34 21.879 21.048 10.357 1.00 0.00 N ATOM 525 NH2 ARG S 34 21.220 20.179 8.377 1.00 0.00 N ATOM 0 H ARG S 34 27.158 21.501 12.384 1.00 0.00 H new ATOM 0 HA ARG S 34 24.277 21.663 12.283 1.00 0.00 H new ATOM 0 HB2 ARG S 34 25.579 21.284 10.247 1.00 0.00 H new ATOM 0 HB3 ARG S 34 26.504 19.992 10.985 1.00 0.00 H new ATOM 0 HG2 ARG S 34 24.804 18.415 10.706 1.00 0.00 H new ATOM 0 HG3 ARG S 34 23.526 19.591 10.936 1.00 0.00 H new ATOM 0 HD2 ARG S 34 25.262 19.682 8.426 1.00 0.00 H new ATOM 0 HD3 ARG S 34 23.876 18.612 8.514 1.00 0.00 H new ATOM 0 HE ARG S 34 23.734 21.522 8.242 1.00 0.00 H new ATOM 0 HH11 ARG S 34 22.617 21.409 10.962 1.00 0.00 H new ATOM 0 HH12 ARG S 34 20.917 21.009 10.694 1.00 0.00 H new ATOM 0 HH21 ARG S 34 21.443 19.860 7.434 1.00 0.00 H new ATOM 0 HH22 ARG S 34 20.258 20.140 8.714 1.00 0.00 H new ATOM 539 N LEU S 35 25.489 18.911 13.609 1.00 0.00 N ATOM 540 CA LEU S 35 25.044 17.729 14.404 1.00 0.00 C ATOM 541 C LEU S 35 24.572 18.158 15.789 1.00 0.00 C ATOM 542 O LEU S 35 23.534 17.742 16.256 1.00 0.00 O ATOM 543 CB LEU S 35 26.256 16.813 14.540 1.00 0.00 C ATOM 544 CG LEU S 35 26.943 16.640 13.192 1.00 0.00 C ATOM 545 CD1 LEU S 35 28.345 16.083 13.397 1.00 0.00 C ATOM 546 CD2 LEU S 35 26.147 15.662 12.362 1.00 0.00 C ATOM 0 H LEU S 35 26.495 18.984 13.456 1.00 0.00 H new ATOM 0 HA LEU S 35 24.212 17.227 13.910 1.00 0.00 H new ATOM 0 HB2 LEU S 35 26.957 17.232 15.262 1.00 0.00 H new ATOM 0 HB3 LEU S 35 25.945 15.842 14.924 1.00 0.00 H new ATOM 0 HG LEU S 35 27.005 17.605 12.688 1.00 0.00 H new ATOM 0 HD11 LEU S 35 28.833 15.961 12.430 1.00 0.00 H new ATOM 0 HD12 LEU S 35 28.924 16.772 14.011 1.00 0.00 H new ATOM 0 HD13 LEU S 35 28.283 15.116 13.897 1.00 0.00 H new ATOM 0 HD21 LEU S 35 26.629 15.530 11.394 1.00 0.00 H new ATOM 0 HD22 LEU S 35 26.098 14.703 12.877 1.00 0.00 H new ATOM 0 HD23 LEU S 35 25.138 16.046 12.215 1.00 0.00 H new ATOM 558 N ILE S 36 25.337 18.978 16.454 1.00 0.00 N ATOM 559 CA ILE S 36 24.938 19.421 17.819 1.00 0.00 C ATOM 560 C ILE S 36 23.723 20.344 17.727 1.00 0.00 C ATOM 561 O ILE S 36 22.807 20.260 18.521 1.00 0.00 O ATOM 562 CB ILE S 36 26.164 20.153 18.374 1.00 0.00 C ATOM 563 CG1 ILE S 36 27.393 19.245 18.257 1.00 0.00 C ATOM 564 CG2 ILE S 36 25.939 20.491 19.848 1.00 0.00 C ATOM 565 CD1 ILE S 36 28.656 20.057 18.544 1.00 0.00 C ATOM 0 H ILE S 36 26.219 19.360 16.113 1.00 0.00 H new ATOM 0 HA ILE S 36 24.650 18.593 18.467 1.00 0.00 H new ATOM 0 HB ILE S 36 26.321 21.070 17.806 1.00 0.00 H new ATOM 0 HG12 ILE S 36 27.314 18.415 18.960 1.00 0.00 H new ATOM 0 HG13 ILE S 36 27.445 18.813 17.258 1.00 0.00 H new ATOM 0 HG21 ILE S 36 26.813 21.012 20.239 1.00 0.00 H new ATOM 0 HG22 ILE S 36 25.062 21.131 19.945 1.00 0.00 H new ATOM 0 HG23 ILE S 36 25.781 19.572 20.412 1.00 0.00 H new ATOM 0 HD11 ILE S 36 29.530 19.411 18.461 1.00 0.00 H new ATOM 0 HD12 ILE S 36 28.736 20.871 17.824 1.00 0.00 H new ATOM 0 HD13 ILE S 36 28.603 20.468 19.552 1.00 0.00 H new ATOM 577 N LYS S 37 23.695 21.209 16.752 1.00 0.00 N ATOM 578 CA LYS S 37 22.525 22.119 16.597 1.00 0.00 C ATOM 579 C LYS S 37 21.311 21.313 16.128 1.00 0.00 C ATOM 580 O LYS S 37 20.203 21.516 16.586 1.00 0.00 O ATOM 581 CB LYS S 37 22.943 23.133 15.533 1.00 0.00 C ATOM 582 CG LYS S 37 21.949 24.298 15.520 1.00 0.00 C ATOM 583 CD LYS S 37 22.240 25.203 14.322 1.00 0.00 C ATOM 584 CE LYS S 37 23.201 26.317 14.746 1.00 0.00 C ATOM 585 NZ LYS S 37 23.874 26.743 13.488 1.00 0.00 N ATOM 0 H LYS S 37 24.431 21.326 16.056 1.00 0.00 H new ATOM 0 HA LYS S 37 22.249 22.611 17.530 1.00 0.00 H new ATOM 0 HB2 LYS S 37 23.948 23.501 15.741 1.00 0.00 H new ATOM 0 HB3 LYS S 37 22.974 22.656 14.553 1.00 0.00 H new ATOM 0 HG2 LYS S 37 20.929 23.919 15.464 1.00 0.00 H new ATOM 0 HG3 LYS S 37 22.027 24.867 16.447 1.00 0.00 H new ATOM 0 HD2 LYS S 37 22.676 24.621 13.510 1.00 0.00 H new ATOM 0 HD3 LYS S 37 21.313 25.633 13.943 1.00 0.00 H new ATOM 0 HE2 LYS S 37 22.665 27.146 15.208 1.00 0.00 H new ATOM 0 HE3 LYS S 37 23.924 25.958 15.478 1.00 0.00 H new ATOM 0 HZ1 LYS S 37 24.549 27.506 13.697 1.00 0.00 H new ATOM 0 HZ2 LYS S 37 24.381 25.935 13.075 1.00 0.00 H new ATOM 0 HZ3 LYS S 37 23.162 27.087 12.812 1.00 0.00 H new ATOM 599 N ASP S 38 21.513 20.393 15.221 1.00 0.00 N ATOM 600 CA ASP S 38 20.375 19.566 14.727 1.00 0.00 C ATOM 601 C ASP S 38 19.921 18.601 15.823 1.00 0.00 C ATOM 602 O ASP S 38 18.742 18.421 16.060 1.00 0.00 O ATOM 603 CB ASP S 38 20.928 18.791 13.528 1.00 0.00 C ATOM 604 CG ASP S 38 19.897 17.758 13.072 1.00 0.00 C ATOM 605 OD1 ASP S 38 18.783 17.803 13.567 1.00 0.00 O ATOM 606 OD2 ASP S 38 20.238 16.937 12.236 1.00 0.00 O ATOM 0 H ASP S 38 22.418 20.179 14.801 1.00 0.00 H new ATOM 0 HA ASP S 38 19.513 20.173 14.451 1.00 0.00 H new ATOM 0 HB2 ASP S 38 21.158 19.477 12.712 1.00 0.00 H new ATOM 0 HB3 ASP S 38 21.860 18.295 13.800 1.00 0.00 H new ATOM 611 N ASP S 39 20.850 17.979 16.498 1.00 0.00 N ATOM 612 CA ASP S 39 20.474 17.027 17.581 1.00 0.00 C ATOM 613 C ASP S 39 19.867 17.795 18.761 1.00 0.00 C ATOM 614 O ASP S 39 18.999 17.302 19.453 1.00 0.00 O ATOM 615 CB ASP S 39 21.785 16.337 17.980 1.00 0.00 C ATOM 616 CG ASP S 39 21.661 15.763 19.395 1.00 0.00 C ATOM 617 OD1 ASP S 39 20.643 15.153 19.679 1.00 0.00 O ATOM 618 OD2 ASP S 39 22.587 15.944 20.170 1.00 0.00 O ATOM 0 H ASP S 39 21.853 18.089 16.346 1.00 0.00 H new ATOM 0 HA ASP S 39 19.726 16.301 17.262 1.00 0.00 H new ATOM 0 HB2 ASP S 39 22.016 15.540 17.274 1.00 0.00 H new ATOM 0 HB3 ASP S 39 22.609 17.049 17.938 1.00 0.00 H new