USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 452 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 1 MET CE :methyl -122:sc= -9.15! (180deg=-13.7!) USER MOD Set 1.2: S 48 SER OG : rot 97:sc= 0.522 USER MOD Set 1.3: S 52 LYS NZ :NH3+ -171:sc= -0.922 (180deg=0) USER MOD Set 2.1: S 17 LYS NZ :NH3+ -116:sc= 1.25 (180deg=-0.371) USER MOD Set 2.2: S 21 HIS : no HD1:sc= -1.48 K(o=-2.5,f=-7.8!) USER MOD Set 2.3: S 25 GLN : amide:sc= -2! K(o=-2.5!,f=-0.71) USER MOD Set 2.4: S 33 ASN : amide:sc= -0.253 K(o=-2.5,f=-4!) USER MOD Set 3.1: S 5 THR OG1 : rot -4:sc= 1.1 USER MOD Set 3.2: S 63 SER OG : rot -56:sc= 0.679 USER MOD Single : S 1 MET N :NH3+ -163:sc= -6! (180deg=-7.01!) USER MOD Single : S 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : S 8 GLN : amide:sc= -1.08 K(o=-1.1,f=-0.0052) USER MOD Single : S 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : S 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 11 ASN : amide:sc= -0.961 K(o=-0.96,f=0) USER MOD Single : S 19 ASN : amide:sc= -1.04 K(o=-1,f=0) USER MOD Single : S 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 28 LYS NZ :NH3+ -153:sc= -0.0616 (180deg=-1.34) USER MOD Single : S 34 LYS NZ :NH3+ 172:sc=-0.00485 (180deg=-0.111) USER MOD Single : S 43 SER OG : rot 2:sc= 0.791 USER MOD Single : S 44 SER OG : rot 180:sc= 0 USER MOD Single : S 45 THR OG1 : rot 180:sc= 0 USER MOD Single : S 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 54 SER OG : rot -96:sc= 1.19 USER MOD Single : S 57 SER OG : rot 29:sc= 0.556 USER MOD Single : S 58 SER OG : rot 180:sc= 0 USER MOD Single : S 59 SER OG : rot 180:sc= 0 USER MOD Single : S 62 SER OG : rot -22:sc= 0.597 USER MOD Single : S 64 TYR OH : rot 180:sc= 0 USER MOD Single : S 65 THR OG1 : rot -60:sc= -2.42! USER MOD ----------------------------------------------------------------- ATOM 1 N MET S 1 -10.874 2.842 3.570 1.00 1.42 N ATOM 2 CA MET S 1 -11.285 2.178 2.307 1.00 0.86 C ATOM 3 C MET S 1 -12.136 0.956 2.596 1.00 0.68 C ATOM 4 O MET S 1 -12.460 0.676 3.749 1.00 0.80 O ATOM 5 CB MET S 1 -10.062 1.809 1.475 1.00 0.51 C ATOM 6 CG MET S 1 -9.908 2.677 0.234 1.00 0.32 C ATOM 7 SD MET S 1 -9.908 4.448 0.604 1.00 0.53 S ATOM 8 CE MET S 1 -8.804 4.550 2.005 1.00 1.15 C ATOM 0 H1 MET S 1 -10.550 3.809 3.365 1.00 1.42 H new ATOM 0 H2 MET S 1 -11.683 2.880 4.222 1.00 1.42 H new ATOM 0 H3 MET S 1 -10.100 2.304 4.009 1.00 1.42 H new ATOM 0 HA MET S 1 -11.889 2.878 1.730 1.00 0.86 H new ATOM 0 HB2 MET S 1 -9.168 1.902 2.091 1.00 0.51 H new ATOM 0 HB3 MET S 1 -10.135 0.764 1.175 1.00 0.51 H new ATOM 0 HG2 MET S 1 -8.978 2.417 -0.271 1.00 0.32 H new ATOM 0 HG3 MET S 1 -10.719 2.457 -0.460 1.00 0.32 H new ATOM 0 HE1 MET S 1 -9.328 4.997 2.850 1.00 1.15 H new ATOM 0 HE2 MET S 1 -8.466 3.550 2.276 1.00 1.15 H new ATOM 0 HE3 MET S 1 -7.943 5.166 1.746 1.00 1.15 H new ATOM 20 N ASP S 2 -12.500 0.231 1.549 1.00 0.50 N ATOM 21 CA ASP S 2 -13.354 -0.933 1.706 1.00 0.55 C ATOM 22 C ASP S 2 -12.597 -2.254 1.548 1.00 0.36 C ATOM 23 O ASP S 2 -11.772 -2.609 2.389 1.00 0.43 O ATOM 24 CB ASP S 2 -14.511 -0.848 0.710 1.00 0.79 C ATOM 25 CG ASP S 2 -15.526 -1.958 0.897 1.00 1.28 C ATOM 26 OD1 ASP S 2 -16.167 -2.000 1.968 1.00 1.23 O ATOM 27 OD2 ASP S 2 -15.680 -2.786 -0.026 1.00 1.97 O ATOM 0 H ASP S 2 -12.219 0.427 0.588 1.00 0.50 H new ATOM 0 HA ASP S 2 -13.739 -0.926 2.726 1.00 0.55 H new ATOM 0 HB2 ASP S 2 -15.008 0.116 0.819 1.00 0.79 H new ATOM 0 HB3 ASP S 2 -14.115 -0.890 -0.305 1.00 0.79 H new ATOM 32 N GLN S 3 -12.876 -2.967 0.459 1.00 0.47 N ATOM 33 CA GLN S 3 -12.279 -4.273 0.198 1.00 0.32 C ATOM 34 C GLN S 3 -10.876 -4.183 -0.372 1.00 0.20 C ATOM 35 O GLN S 3 -10.144 -5.182 -0.398 1.00 0.16 O ATOM 36 CB GLN S 3 -13.176 -5.071 -0.744 1.00 0.41 C ATOM 37 CG GLN S 3 -12.731 -6.510 -0.950 1.00 1.00 C ATOM 38 CD GLN S 3 -13.680 -7.290 -1.839 1.00 1.06 C ATOM 39 OE1 GLN S 3 -13.522 -7.323 -3.059 1.00 1.31 O ATOM 40 NE2 GLN S 3 -14.674 -7.924 -1.228 1.00 1.80 N ATOM 0 H GLN S 3 -13.522 -2.655 -0.266 1.00 0.47 H new ATOM 0 HA GLN S 3 -12.194 -4.782 1.158 1.00 0.32 H new ATOM 0 HB2 GLN S 3 -14.192 -5.069 -0.350 1.00 0.41 H new ATOM 0 HB3 GLN S 3 -13.208 -4.569 -1.711 1.00 0.41 H new ATOM 0 HG2 GLN S 3 -11.735 -6.519 -1.392 1.00 1.00 H new ATOM 0 HG3 GLN S 3 -12.655 -7.005 0.018 1.00 1.00 H new ATOM 0 HE21 GLN S 3 -14.767 -7.869 -0.214 1.00 1.80 H new ATOM 0 HE22 GLN S 3 -15.345 -8.466 -1.773 1.00 1.80 H new ATOM 49 N GLU S 4 -10.477 -3.008 -0.826 1.00 0.22 N ATOM 50 CA GLU S 4 -9.170 -2.902 -1.433 1.00 0.23 C ATOM 51 C GLU S 4 -8.062 -3.029 -0.413 1.00 0.21 C ATOM 52 O GLU S 4 -6.921 -3.284 -0.778 1.00 0.27 O ATOM 53 CB GLU S 4 -9.009 -1.614 -2.253 1.00 0.28 C ATOM 54 CG GLU S 4 -8.962 -0.335 -1.431 1.00 0.28 C ATOM 55 CD GLU S 4 -7.790 -0.282 -0.471 1.00 0.92 C ATOM 56 OE1 GLU S 4 -8.028 -0.171 0.749 1.00 1.37 O ATOM 57 OE2 GLU S 4 -6.634 -0.344 -0.940 1.00 1.34 O ATOM 0 H GLU S 4 -11.019 -2.145 -0.788 1.00 0.22 H new ATOM 0 HA GLU S 4 -9.088 -3.741 -2.124 1.00 0.23 H new ATOM 0 HB2 GLU S 4 -8.093 -1.686 -2.840 1.00 0.28 H new ATOM 0 HB3 GLU S 4 -9.836 -1.545 -2.960 1.00 0.28 H new ATOM 0 HG2 GLU S 4 -8.910 0.520 -2.105 1.00 0.28 H new ATOM 0 HG3 GLU S 4 -9.890 -0.240 -0.867 1.00 0.28 H new ATOM 64 N THR S 5 -8.366 -2.856 0.863 1.00 0.17 N ATOM 65 CA THR S 5 -7.328 -2.981 1.858 1.00 0.20 C ATOM 66 C THR S 5 -6.803 -4.405 1.846 1.00 0.20 C ATOM 67 O THR S 5 -5.645 -4.646 1.521 1.00 0.22 O ATOM 68 CB THR S 5 -7.842 -2.634 3.267 1.00 0.21 C ATOM 69 OG1 THR S 5 -8.390 -1.310 3.277 1.00 0.99 O ATOM 70 CG2 THR S 5 -6.725 -2.732 4.294 1.00 1.04 C ATOM 0 H THR S 5 -9.295 -2.635 1.221 1.00 0.17 H new ATOM 0 HA THR S 5 -6.533 -2.277 1.613 1.00 0.20 H new ATOM 0 HB THR S 5 -8.619 -3.352 3.531 1.00 0.21 H new ATOM 0 HG1 THR S 5 -8.254 -0.893 2.401 1.00 0.99 H new ATOM 0 HG21 THR S 5 -7.115 -2.482 5.281 1.00 1.04 H new ATOM 0 HG22 THR S 5 -6.330 -3.748 4.307 1.00 1.04 H new ATOM 0 HG23 THR S 5 -5.928 -2.036 4.032 1.00 1.04 H new ATOM 78 N ARG S 6 -7.665 -5.354 2.186 1.00 0.19 N ATOM 79 CA ARG S 6 -7.262 -6.748 2.188 1.00 0.20 C ATOM 80 C ARG S 6 -6.509 -7.138 0.921 1.00 0.17 C ATOM 81 O ARG S 6 -5.322 -7.461 0.989 1.00 0.17 O ATOM 82 CB ARG S 6 -8.468 -7.669 2.405 1.00 0.27 C ATOM 83 CG ARG S 6 -9.662 -7.355 1.522 1.00 0.82 C ATOM 84 CD ARG S 6 -10.919 -8.055 2.020 1.00 0.61 C ATOM 85 NE ARG S 6 -10.734 -9.500 2.127 1.00 0.94 N ATOM 86 CZ ARG S 6 -11.554 -10.303 2.797 1.00 1.24 C ATOM 87 NH1 ARG S 6 -12.615 -9.805 3.421 1.00 1.00 N ATOM 88 NH2 ARG S 6 -11.316 -11.606 2.844 1.00 1.95 N ATOM 0 H ARG S 6 -8.633 -5.185 2.460 1.00 0.19 H new ATOM 0 HA ARG S 6 -6.573 -6.874 3.023 1.00 0.20 H new ATOM 0 HB2 ARG S 6 -8.160 -8.699 2.226 1.00 0.27 H new ATOM 0 HB3 ARG S 6 -8.776 -7.605 3.449 1.00 0.27 H new ATOM 0 HG2 ARG S 6 -9.828 -6.278 1.501 1.00 0.82 H new ATOM 0 HG3 ARG S 6 -9.452 -7.666 0.499 1.00 0.82 H new ATOM 0 HD2 ARG S 6 -11.197 -7.652 2.994 1.00 0.61 H new ATOM 0 HD3 ARG S 6 -11.745 -7.844 1.340 1.00 0.61 H new ATOM 0 HE ARG S 6 -9.929 -9.917 1.660 1.00 0.94 H new ATOM 0 HH11 ARG S 6 -12.803 -8.803 3.387 1.00 1.00 H new ATOM 0 HH12 ARG S 6 -13.242 -10.424 3.934 1.00 1.00 H new ATOM 0 HH21 ARG S 6 -10.503 -11.993 2.366 1.00 1.95 H new ATOM 0 HH22 ARG S 6 -11.946 -12.221 3.359 1.00 1.95 H new ATOM 102 N ASP S 7 -7.158 -7.076 -0.240 1.00 0.17 N ATOM 103 CA ASP S 7 -6.520 -7.484 -1.492 1.00 0.18 C ATOM 104 C ASP S 7 -5.359 -6.595 -1.934 1.00 0.16 C ATOM 105 O ASP S 7 -4.281 -7.094 -2.247 1.00 0.16 O ATOM 106 CB ASP S 7 -7.569 -7.510 -2.596 1.00 0.24 C ATOM 107 CG ASP S 7 -7.677 -8.867 -3.263 1.00 0.73 C ATOM 108 OD1 ASP S 7 -6.919 -9.119 -4.224 1.00 1.06 O ATOM 109 OD2 ASP S 7 -8.519 -9.678 -2.826 1.00 1.30 O ATOM 0 H ASP S 7 -8.119 -6.750 -0.341 1.00 0.17 H new ATOM 0 HA ASP S 7 -6.094 -8.470 -1.307 1.00 0.18 H new ATOM 0 HB2 ASP S 7 -8.538 -7.236 -2.179 1.00 0.24 H new ATOM 0 HB3 ASP S 7 -7.321 -6.759 -3.346 1.00 0.24 H new ATOM 114 N GLN S 8 -5.572 -5.287 -1.959 1.00 0.17 N ATOM 115 CA GLN S 8 -4.540 -4.371 -2.432 1.00 0.18 C ATOM 116 C GLN S 8 -3.526 -4.018 -1.351 1.00 0.17 C ATOM 117 O GLN S 8 -2.333 -4.242 -1.529 1.00 0.17 O ATOM 118 CB GLN S 8 -5.167 -3.099 -2.999 1.00 0.19 C ATOM 119 CG GLN S 8 -6.281 -3.369 -3.997 1.00 0.31 C ATOM 120 CD GLN S 8 -5.787 -4.057 -5.256 1.00 0.49 C ATOM 121 OE1 GLN S 8 -6.513 -4.831 -5.878 1.00 1.34 O ATOM 122 NE2 GLN S 8 -4.547 -3.774 -5.642 1.00 1.25 N ATOM 0 H GLN S 8 -6.439 -4.839 -1.662 1.00 0.17 H new ATOM 0 HA GLN S 8 -4.000 -4.892 -3.223 1.00 0.18 H new ATOM 0 HB2 GLN S 8 -5.562 -2.500 -2.178 1.00 0.19 H new ATOM 0 HB3 GLN S 8 -4.392 -2.505 -3.483 1.00 0.19 H new ATOM 0 HG2 GLN S 8 -7.043 -3.989 -3.525 1.00 0.31 H new ATOM 0 HG3 GLN S 8 -6.758 -2.427 -4.266 1.00 0.31 H new ATOM 0 HE21 GLN S 8 -3.978 -3.126 -5.097 1.00 1.25 H new ATOM 0 HE22 GLN S 8 -4.164 -4.205 -6.484 1.00 1.25 H new ATOM 131 N MET S 9 -3.987 -3.461 -0.238 1.00 0.18 N ATOM 132 CA MET S 9 -3.067 -3.073 0.832 1.00 0.20 C ATOM 133 C MET S 9 -2.069 -4.188 1.143 1.00 0.19 C ATOM 134 O MET S 9 -0.866 -3.949 1.165 1.00 0.20 O ATOM 135 CB MET S 9 -3.815 -2.672 2.106 1.00 0.24 C ATOM 136 CG MET S 9 -2.961 -1.875 3.082 1.00 0.27 C ATOM 137 SD MET S 9 -1.685 -2.871 3.880 1.00 1.34 S ATOM 138 CE MET S 9 -0.481 -1.613 4.297 1.00 0.80 C ATOM 0 H MET S 9 -4.971 -3.269 -0.051 1.00 0.18 H new ATOM 0 HA MET S 9 -2.517 -2.204 0.471 1.00 0.20 H new ATOM 0 HB2 MET S 9 -4.690 -2.082 1.834 1.00 0.24 H new ATOM 0 HB3 MET S 9 -4.179 -3.571 2.603 1.00 0.24 H new ATOM 0 HG2 MET S 9 -2.489 -1.048 2.552 1.00 0.27 H new ATOM 0 HG3 MET S 9 -3.604 -1.439 3.846 1.00 0.27 H new ATOM 0 HE1 MET S 9 0.370 -2.075 4.798 1.00 0.80 H new ATOM 0 HE2 MET S 9 -0.141 -1.119 3.387 1.00 0.80 H new ATOM 0 HE3 MET S 9 -0.937 -0.878 4.960 1.00 0.80 H new ATOM 148 N LYS S 10 -2.559 -5.403 1.379 1.00 0.19 N ATOM 149 CA LYS S 10 -1.673 -6.519 1.701 1.00 0.21 C ATOM 150 C LYS S 10 -0.766 -6.902 0.531 1.00 0.19 C ATOM 151 O LYS S 10 0.430 -7.119 0.717 1.00 0.21 O ATOM 152 CB LYS S 10 -2.492 -7.730 2.129 1.00 0.25 C ATOM 153 CG LYS S 10 -2.266 -8.136 3.575 1.00 1.11 C ATOM 154 CD LYS S 10 -3.390 -9.024 4.078 1.00 1.64 C ATOM 155 CE LYS S 10 -4.696 -8.252 4.196 1.00 2.24 C ATOM 156 NZ LYS S 10 -5.830 -9.135 4.580 1.00 3.19 N ATOM 0 H LYS S 10 -3.551 -5.638 1.354 1.00 0.19 H new ATOM 0 HA LYS S 10 -1.033 -6.192 2.520 1.00 0.21 H new ATOM 0 HB2 LYS S 10 -3.550 -7.513 1.982 1.00 0.25 H new ATOM 0 HB3 LYS S 10 -2.247 -8.572 1.481 1.00 0.25 H new ATOM 0 HG2 LYS S 10 -1.316 -8.663 3.663 1.00 1.11 H new ATOM 0 HG3 LYS S 10 -2.196 -7.245 4.199 1.00 1.11 H new ATOM 0 HD2 LYS S 10 -3.523 -9.866 3.398 1.00 1.64 H new ATOM 0 HD3 LYS S 10 -3.121 -9.439 5.050 1.00 1.64 H new ATOM 0 HE2 LYS S 10 -4.584 -7.461 4.938 1.00 2.24 H new ATOM 0 HE3 LYS S 10 -4.919 -7.768 3.245 1.00 2.24 H new ATOM 0 HZ1 LYS S 10 -6.701 -8.571 4.650 1.00 3.19 H new ATOM 0 HZ2 LYS S 10 -5.953 -9.875 3.860 1.00 3.19 H new ATOM 0 HZ3 LYS S 10 -5.630 -9.577 5.500 1.00 3.19 H new ATOM 170 N ASN S 11 -1.333 -6.983 -0.668 1.00 0.16 N ATOM 171 CA ASN S 11 -0.561 -7.373 -1.847 1.00 0.17 C ATOM 172 C ASN S 11 0.279 -6.222 -2.396 1.00 0.15 C ATOM 173 O ASN S 11 1.504 -6.319 -2.443 1.00 0.15 O ATOM 174 CB ASN S 11 -1.499 -7.905 -2.934 1.00 0.20 C ATOM 175 CG ASN S 11 -0.754 -8.379 -4.167 1.00 0.31 C ATOM 176 OD1 ASN S 11 -1.261 -8.286 -5.285 1.00 0.99 O ATOM 177 ND2 ASN S 11 0.454 -8.896 -3.971 1.00 1.27 N ATOM 0 H ASN S 11 -2.317 -6.786 -0.851 1.00 0.16 H new ATOM 0 HA ASN S 11 0.129 -8.159 -1.540 1.00 0.17 H new ATOM 0 HB2 ASN S 11 -2.087 -8.729 -2.530 1.00 0.20 H new ATOM 0 HB3 ASN S 11 -2.202 -7.122 -3.218 1.00 0.20 H new ATOM 0 HD21 ASN S 11 0.999 -9.235 -4.764 1.00 1.27 H new ATOM 0 HD22 ASN S 11 0.837 -8.954 -3.027 1.00 1.27 H new ATOM 184 N ALA S 12 -0.374 -5.146 -2.825 1.00 0.16 N ATOM 185 CA ALA S 12 0.336 -3.988 -3.363 1.00 0.17 C ATOM 186 C ALA S 12 1.525 -3.632 -2.486 1.00 0.15 C ATOM 187 O ALA S 12 2.654 -3.523 -2.967 1.00 0.16 O ATOM 188 CB ALA S 12 -0.606 -2.800 -3.495 1.00 0.20 C ATOM 0 H ALA S 12 -1.389 -5.051 -2.811 1.00 0.16 H new ATOM 0 HA ALA S 12 0.709 -4.245 -4.355 1.00 0.17 H new ATOM 0 HB1 ALA S 12 -0.061 -1.946 -3.897 1.00 0.20 H new ATOM 0 HB2 ALA S 12 -1.424 -3.057 -4.168 1.00 0.20 H new ATOM 0 HB3 ALA S 12 -1.009 -2.544 -2.515 1.00 0.20 H new ATOM 194 N ALA S 13 1.267 -3.453 -1.195 1.00 0.15 N ATOM 195 CA ALA S 13 2.336 -3.139 -0.258 1.00 0.15 C ATOM 196 C ALA S 13 3.414 -4.206 -0.357 1.00 0.13 C ATOM 197 O ALA S 13 4.587 -3.898 -0.550 1.00 0.12 O ATOM 198 CB ALA S 13 1.809 -3.043 1.165 1.00 0.18 C ATOM 0 H ALA S 13 0.338 -3.519 -0.778 1.00 0.15 H new ATOM 0 HA ALA S 13 2.758 -2.168 -0.516 1.00 0.15 H new ATOM 0 HB1 ALA S 13 2.630 -2.808 1.842 1.00 0.18 H new ATOM 0 HB2 ALA S 13 1.055 -2.258 1.222 1.00 0.18 H new ATOM 0 HB3 ALA S 13 1.363 -3.995 1.453 1.00 0.18 H new ATOM 204 N ALA S 14 3.001 -5.462 -0.185 1.00 0.14 N ATOM 205 CA ALA S 14 3.908 -6.597 -0.291 1.00 0.15 C ATOM 206 C ALA S 14 4.895 -6.443 -1.447 1.00 0.13 C ATOM 207 O ALA S 14 6.107 -6.467 -1.235 1.00 0.14 O ATOM 208 CB ALA S 14 3.123 -7.891 -0.447 1.00 0.17 C ATOM 0 H ALA S 14 2.037 -5.716 0.030 1.00 0.14 H new ATOM 0 HA ALA S 14 4.486 -6.632 0.632 1.00 0.15 H new ATOM 0 HB1 ALA S 14 3.815 -8.729 -0.525 1.00 0.17 H new ATOM 0 HB2 ALA S 14 2.478 -8.032 0.420 1.00 0.17 H new ATOM 0 HB3 ALA S 14 2.512 -7.840 -1.348 1.00 0.17 H new ATOM 214 N GLU S 15 4.385 -6.274 -2.667 1.00 0.14 N ATOM 215 CA GLU S 15 5.223 -6.137 -3.856 1.00 0.14 C ATOM 216 C GLU S 15 6.068 -4.866 -3.849 1.00 0.12 C ATOM 217 O GLU S 15 7.071 -4.783 -4.560 1.00 0.13 O ATOM 218 CB GLU S 15 4.345 -6.162 -5.104 1.00 0.18 C ATOM 219 CG GLU S 15 3.742 -7.526 -5.379 1.00 0.31 C ATOM 220 CD GLU S 15 4.765 -8.530 -5.872 1.00 0.87 C ATOM 221 OE1 GLU S 15 5.433 -9.160 -5.026 1.00 1.13 O ATOM 222 OE2 GLU S 15 4.896 -8.688 -7.104 1.00 1.28 O ATOM 0 H GLU S 15 3.384 -6.228 -2.857 1.00 0.14 H new ATOM 0 HA GLU S 15 5.916 -6.978 -3.857 1.00 0.14 H new ATOM 0 HB2 GLU S 15 3.543 -5.433 -4.991 1.00 0.18 H new ATOM 0 HB3 GLU S 15 4.938 -5.853 -5.965 1.00 0.18 H new ATOM 0 HG2 GLU S 15 3.278 -7.904 -4.468 1.00 0.31 H new ATOM 0 HG3 GLU S 15 2.950 -7.426 -6.122 1.00 0.31 H new ATOM 229 N ALA S 16 5.685 -3.884 -3.040 1.00 0.11 N ATOM 230 CA ALA S 16 6.415 -2.622 -3.013 1.00 0.12 C ATOM 231 C ALA S 16 7.570 -2.738 -2.044 1.00 0.10 C ATOM 232 O ALA S 16 8.628 -2.136 -2.226 1.00 0.11 O ATOM 233 CB ALA S 16 5.497 -1.476 -2.617 1.00 0.14 C ATOM 0 H ALA S 16 4.888 -3.935 -2.405 1.00 0.11 H new ATOM 0 HA ALA S 16 6.800 -2.409 -4.010 1.00 0.12 H new ATOM 0 HB1 ALA S 16 6.063 -0.545 -2.603 1.00 0.14 H new ATOM 0 HB2 ALA S 16 4.683 -1.396 -3.338 1.00 0.14 H new ATOM 0 HB3 ALA S 16 5.086 -1.665 -1.625 1.00 0.14 H new ATOM 239 N LYS S 17 7.342 -3.528 -1.008 1.00 0.09 N ATOM 240 CA LYS S 17 8.347 -3.762 0.003 1.00 0.08 C ATOM 241 C LYS S 17 9.367 -4.777 -0.496 1.00 0.09 C ATOM 242 O LYS S 17 10.547 -4.712 -0.175 1.00 0.10 O ATOM 243 CB LYS S 17 7.709 -4.249 1.305 1.00 0.10 C ATOM 244 CG LYS S 17 7.004 -3.153 2.083 1.00 0.10 C ATOM 245 CD LYS S 17 7.997 -2.155 2.659 1.00 0.11 C ATOM 246 CE LYS S 17 7.309 -1.124 3.540 1.00 0.14 C ATOM 247 NZ LYS S 17 8.275 -0.140 4.100 1.00 1.35 N ATOM 0 H LYS S 17 6.462 -4.019 -0.849 1.00 0.09 H new ATOM 0 HA LYS S 17 8.855 -2.819 0.205 1.00 0.08 H new ATOM 0 HB2 LYS S 17 6.993 -5.039 1.076 1.00 0.10 H new ATOM 0 HB3 LYS S 17 8.481 -4.691 1.935 1.00 0.10 H new ATOM 0 HG2 LYS S 17 6.302 -2.635 1.430 1.00 0.10 H new ATOM 0 HG3 LYS S 17 6.421 -3.595 2.890 1.00 0.10 H new ATOM 0 HD2 LYS S 17 8.751 -2.686 3.240 1.00 0.11 H new ATOM 0 HD3 LYS S 17 8.518 -1.650 1.846 1.00 0.11 H new ATOM 0 HE2 LYS S 17 6.551 -0.598 2.960 1.00 0.14 H new ATOM 0 HE3 LYS S 17 6.792 -1.630 4.355 1.00 0.14 H new ATOM 0 HZ1 LYS S 17 8.300 -0.229 5.136 1.00 1.35 H new ATOM 0 HZ2 LYS S 17 9.223 -0.325 3.713 1.00 1.35 H new ATOM 0 HZ3 LYS S 17 7.978 0.823 3.843 1.00 1.35 H new ATOM 261 N ASP S 18 8.909 -5.715 -1.294 1.00 0.09 N ATOM 262 CA ASP S 18 9.803 -6.722 -1.824 1.00 0.10 C ATOM 263 C ASP S 18 10.612 -6.146 -2.977 1.00 0.11 C ATOM 264 O ASP S 18 11.767 -6.490 -3.171 1.00 0.13 O ATOM 265 CB ASP S 18 9.024 -7.957 -2.280 1.00 0.11 C ATOM 266 CG ASP S 18 8.467 -8.752 -1.116 1.00 1.10 C ATOM 267 OD1 ASP S 18 7.229 -8.778 -0.952 1.00 2.14 O ATOM 268 OD2 ASP S 18 9.269 -9.349 -0.368 1.00 0.95 O ATOM 0 H ASP S 18 7.936 -5.803 -1.588 1.00 0.09 H new ATOM 0 HA ASP S 18 10.487 -7.029 -1.032 1.00 0.10 H new ATOM 0 HB2 ASP S 18 8.205 -7.647 -2.930 1.00 0.11 H new ATOM 0 HB3 ASP S 18 9.677 -8.596 -2.874 1.00 0.11 H new ATOM 273 N ASN S 19 10.037 -5.170 -3.655 1.00 0.11 N ATOM 274 CA ASN S 19 10.720 -4.606 -4.813 1.00 0.13 C ATOM 275 C ASN S 19 11.662 -3.479 -4.409 1.00 0.13 C ATOM 276 O ASN S 19 12.901 -3.627 -4.425 1.00 0.14 O ATOM 277 CB ASN S 19 9.705 -4.089 -5.833 1.00 0.14 C ATOM 278 CG ASN S 19 10.367 -3.572 -7.096 1.00 1.11 C ATOM 279 OD1 ASN S 19 9.871 -2.644 -7.736 1.00 2.00 O ATOM 280 ND2 ASN S 19 11.492 -4.175 -7.465 1.00 1.74 N ATOM 0 H ASN S 19 9.129 -4.759 -3.437 1.00 0.11 H new ATOM 0 HA ASN S 19 11.312 -5.402 -5.265 1.00 0.13 H new ATOM 0 HB2 ASN S 19 9.013 -4.890 -6.091 1.00 0.14 H new ATOM 0 HB3 ASN S 19 9.115 -3.291 -5.382 1.00 0.14 H new ATOM 0 HD21 ASN S 19 11.980 -3.873 -8.308 1.00 1.74 H new ATOM 0 HD22 ASN S 19 11.868 -4.940 -6.905 1.00 1.74 H new ATOM 287 N VAL S 20 11.067 -2.400 -3.924 1.00 0.12 N ATOM 288 CA VAL S 20 11.830 -1.233 -3.543 1.00 0.13 C ATOM 289 C VAL S 20 12.375 -1.347 -2.142 1.00 0.12 C ATOM 290 O VAL S 20 13.447 -0.832 -1.863 1.00 0.12 O ATOM 291 CB VAL S 20 11.007 0.060 -3.638 1.00 0.15 C ATOM 292 CG1 VAL S 20 11.934 1.262 -3.670 1.00 0.15 C ATOM 293 CG2 VAL S 20 10.109 0.041 -4.860 1.00 0.19 C ATOM 0 H VAL S 20 10.060 -2.313 -3.787 1.00 0.12 H new ATOM 0 HA VAL S 20 12.656 -1.185 -4.253 1.00 0.13 H new ATOM 0 HB VAL S 20 10.369 0.132 -2.757 1.00 0.15 H new ATOM 0 HG11 VAL S 20 11.343 2.175 -3.737 1.00 0.15 H new ATOM 0 HG12 VAL S 20 12.533 1.284 -2.760 1.00 0.15 H new ATOM 0 HG13 VAL S 20 12.592 1.191 -4.536 1.00 0.15 H new ATOM 0 HG21 VAL S 20 9.536 0.967 -4.905 1.00 0.19 H new ATOM 0 HG22 VAL S 20 10.719 -0.053 -5.758 1.00 0.19 H new ATOM 0 HG23 VAL S 20 9.425 -0.805 -4.796 1.00 0.19 H new ATOM 297 N HIS S 21 11.680 -2.051 -1.259 1.00 0.11 N ATOM 298 CA HIS S 21 12.169 -2.148 0.098 1.00 0.11 C ATOM 299 C HIS S 21 13.210 -3.242 0.187 1.00 0.11 C ATOM 300 O HIS S 21 14.133 -3.132 0.990 1.00 0.12 O ATOM 301 CB HIS S 21 11.053 -2.378 1.113 1.00 0.12 C ATOM 302 CG HIS S 21 11.372 -1.867 2.485 1.00 0.16 C ATOM 303 ND1 HIS S 21 11.076 -2.568 3.636 1.00 1.17 N ATOM 304 CD2 HIS S 21 11.955 -0.715 2.890 1.00 1.00 C ATOM 305 CE1 HIS S 21 11.461 -1.867 4.688 1.00 0.89 C ATOM 306 NE2 HIS S 21 11.998 -0.740 4.262 1.00 0.52 N ATOM 0 H HIS S 21 10.808 -2.545 -1.452 1.00 0.11 H new ATOM 0 HA HIS S 21 12.622 -1.190 0.353 1.00 0.11 H new ATOM 0 HB2 HIS S 21 10.144 -1.893 0.757 1.00 0.12 H new ATOM 0 HB3 HIS S 21 10.842 -3.446 1.172 1.00 0.12 H new ATOM 0 HD2 HIS S 21 12.319 0.077 2.252 1.00 1.00 H new ATOM 0 HE1 HIS S 21 11.354 -2.166 5.720 1.00 0.89 H new ATOM 0 HE2 HIS S 21 12.383 -0.006 4.856 1.00 0.52 H new ATOM 315 N ASP S 22 13.094 -4.306 -0.630 1.00 0.12 N ATOM 316 CA ASP S 22 14.107 -5.330 -0.561 1.00 0.14 C ATOM 317 C ASP S 22 15.445 -4.674 -0.810 1.00 0.14 C ATOM 318 O ASP S 22 16.321 -4.721 0.058 1.00 0.15 O ATOM 319 CB ASP S 22 13.854 -6.445 -1.560 1.00 0.16 C ATOM 320 CG ASP S 22 14.849 -7.582 -1.427 1.00 0.19 C ATOM 321 OD1 ASP S 22 14.587 -8.508 -0.629 1.00 0.26 O ATOM 322 OD2 ASP S 22 15.887 -7.547 -2.120 1.00 0.24 O ATOM 0 H ASP S 22 12.345 -4.460 -1.305 1.00 0.12 H new ATOM 0 HA ASP S 22 14.088 -5.794 0.425 1.00 0.14 H new ATOM 0 HB2 ASP S 22 12.845 -6.832 -1.420 1.00 0.16 H new ATOM 0 HB3 ASP S 22 13.903 -6.040 -2.571 1.00 0.16 H new ATOM 327 N LYS S 23 15.634 -4.050 -1.984 1.00 0.14 N ATOM 328 CA LYS S 23 16.884 -3.346 -2.238 1.00 0.16 C ATOM 329 C LYS S 23 17.209 -2.307 -1.170 1.00 0.12 C ATOM 330 O LYS S 23 18.368 -2.165 -0.785 1.00 0.14 O ATOM 331 CB LYS S 23 16.807 -2.653 -3.599 1.00 0.20 C ATOM 332 CG LYS S 23 15.600 -1.738 -3.737 1.00 0.28 C ATOM 333 CD LYS S 23 15.483 -1.169 -5.142 1.00 0.71 C ATOM 334 CE LYS S 23 16.397 0.029 -5.334 1.00 0.31 C ATOM 335 NZ LYS S 23 16.362 0.534 -6.734 1.00 0.74 N ATOM 0 H LYS S 23 14.956 -4.022 -2.746 1.00 0.14 H new ATOM 0 HA LYS S 23 17.679 -4.091 -2.220 1.00 0.16 H new ATOM 0 HB2 LYS S 23 17.716 -2.072 -3.756 1.00 0.20 H new ATOM 0 HB3 LYS S 23 16.773 -3.409 -4.383 1.00 0.20 H new ATOM 0 HG2 LYS S 23 14.694 -2.292 -3.492 1.00 0.28 H new ATOM 0 HG3 LYS S 23 15.678 -0.922 -3.019 1.00 0.28 H new ATOM 0 HD2 LYS S 23 15.734 -1.940 -5.870 1.00 0.71 H new ATOM 0 HD3 LYS S 23 14.451 -0.875 -5.332 1.00 0.71 H new ATOM 0 HE2 LYS S 23 16.099 0.826 -4.653 1.00 0.31 H new ATOM 0 HE3 LYS S 23 17.418 -0.248 -5.073 1.00 0.31 H new ATOM 0 HZ1 LYS S 23 16.999 1.351 -6.824 1.00 0.74 H new ATOM 0 HZ2 LYS S 23 16.671 -0.218 -7.382 1.00 0.74 H new ATOM 0 HZ3 LYS S 23 15.392 0.822 -6.975 1.00 0.74 H new ATOM 349 N ILE S 24 16.205 -1.576 -0.689 1.00 0.09 N ATOM 350 CA ILE S 24 16.445 -0.538 0.301 1.00 0.08 C ATOM 351 C ILE S 24 17.009 -1.081 1.610 1.00 0.09 C ATOM 352 O ILE S 24 18.153 -0.797 1.943 1.00 0.10 O ATOM 353 CB ILE S 24 15.157 0.254 0.601 1.00 0.09 C ATOM 354 CG1 ILE S 24 14.790 1.165 -0.568 1.00 0.09 C ATOM 355 CG2 ILE S 24 15.329 1.079 1.851 1.00 0.12 C ATOM 356 CD1 ILE S 24 13.413 1.799 -0.441 1.00 0.11 C ATOM 0 H ILE S 24 15.230 -1.684 -0.967 1.00 0.09 H new ATOM 0 HA ILE S 24 17.193 0.121 -0.140 1.00 0.08 H new ATOM 0 HB ILE S 24 14.350 -0.463 0.750 1.00 0.09 H new ATOM 0 HG12 ILE S 24 15.537 1.954 -0.650 1.00 0.09 H new ATOM 0 HG13 ILE S 24 14.831 0.589 -1.493 1.00 0.09 H new ATOM 0 HG21 ILE S 24 14.412 1.633 2.050 1.00 0.12 H new ATOM 0 HG22 ILE S 24 15.547 0.422 2.693 1.00 0.12 H new ATOM 0 HG23 ILE S 24 16.153 1.779 1.714 1.00 0.12 H new ATOM 0 HD11 ILE S 24 13.223 2.432 -1.308 1.00 0.11 H new ATOM 0 HD12 ILE S 24 12.656 1.017 -0.390 1.00 0.11 H new ATOM 0 HD13 ILE S 24 13.373 2.403 0.465 1.00 0.11 H new ATOM 363 N GLN S 25 16.218 -1.866 2.346 1.00 0.10 N ATOM 364 CA GLN S 25 16.679 -2.410 3.623 1.00 0.13 C ATOM 365 C GLN S 25 18.161 -2.742 3.528 1.00 0.14 C ATOM 366 O GLN S 25 18.984 -2.281 4.319 1.00 0.15 O ATOM 367 CB GLN S 25 15.887 -3.670 3.995 1.00 0.14 C ATOM 368 CG GLN S 25 14.376 -3.484 3.979 1.00 0.14 C ATOM 369 CD GLN S 25 13.654 -4.482 4.866 1.00 0.34 C ATOM 370 OE1 GLN S 25 12.529 -4.888 4.575 1.00 1.19 O ATOM 371 NE2 GLN S 25 14.296 -4.879 5.961 1.00 1.09 N ATOM 0 H GLN S 25 15.270 -2.135 2.084 1.00 0.10 H new ATOM 0 HA GLN S 25 16.519 -1.662 4.400 1.00 0.13 H new ATOM 0 HB2 GLN S 25 16.151 -4.469 3.302 1.00 0.14 H new ATOM 0 HB3 GLN S 25 16.191 -3.997 4.989 1.00 0.14 H new ATOM 0 HG2 GLN S 25 14.135 -2.473 4.306 1.00 0.14 H new ATOM 0 HG3 GLN S 25 14.012 -3.583 2.956 1.00 0.14 H new ATOM 0 HE21 GLN S 25 15.228 -4.518 6.165 1.00 1.09 H new ATOM 0 HE22 GLN S 25 13.857 -5.545 6.597 1.00 1.09 H new ATOM 380 N GLU S 26 18.465 -3.563 2.551 1.00 0.14 N ATOM 381 CA GLU S 26 19.840 -3.952 2.292 1.00 0.16 C ATOM 382 C GLU S 26 20.751 -2.718 2.151 1.00 0.15 C ATOM 383 O GLU S 26 21.654 -2.506 2.961 1.00 0.17 O ATOM 384 CB GLU S 26 19.917 -4.805 1.024 1.00 0.17 C ATOM 385 CG GLU S 26 21.308 -5.350 0.740 1.00 0.71 C ATOM 386 CD GLU S 26 21.367 -6.147 -0.549 1.00 1.33 C ATOM 387 OE1 GLU S 26 21.077 -7.361 -0.510 1.00 1.09 O ATOM 388 OE2 GLU S 26 21.705 -5.558 -1.596 1.00 2.39 O ATOM 0 H GLU S 26 17.781 -3.978 1.919 1.00 0.14 H new ATOM 0 HA GLU S 26 20.189 -4.538 3.142 1.00 0.16 H new ATOM 0 HB2 GLU S 26 19.221 -5.639 1.114 1.00 0.17 H new ATOM 0 HB3 GLU S 26 19.590 -4.207 0.174 1.00 0.17 H new ATOM 0 HG2 GLU S 26 22.015 -4.522 0.684 1.00 0.71 H new ATOM 0 HG3 GLU S 26 21.623 -5.983 1.570 1.00 0.71 H new ATOM 395 N LEU S 27 20.503 -1.914 1.115 1.00 0.14 N ATOM 396 CA LEU S 27 21.312 -0.717 0.819 1.00 0.14 C ATOM 397 C LEU S 27 20.810 0.615 1.408 1.00 0.12 C ATOM 398 O LEU S 27 21.494 1.274 2.192 1.00 0.13 O ATOM 399 CB LEU S 27 21.381 -0.538 -0.692 1.00 0.15 C ATOM 400 CG LEU S 27 21.673 -1.807 -1.488 1.00 0.20 C ATOM 401 CD1 LEU S 27 21.276 -1.612 -2.940 1.00 0.47 C ATOM 402 CD2 LEU S 27 23.143 -2.182 -1.379 1.00 0.61 C ATOM 0 H LEU S 27 19.740 -2.069 0.456 1.00 0.14 H new ATOM 0 HA LEU S 27 22.273 -0.915 1.293 1.00 0.14 H new ATOM 0 HB2 LEU S 27 20.433 -0.124 -1.036 1.00 0.15 H new ATOM 0 HB3 LEU S 27 22.152 0.199 -0.919 1.00 0.15 H new ATOM 0 HG LEU S 27 21.084 -2.625 -1.072 1.00 0.20 H new ATOM 0 HD11 LEU S 27 21.488 -2.522 -3.501 1.00 0.47 H new ATOM 0 HD12 LEU S 27 20.211 -1.389 -2.999 1.00 0.47 H new ATOM 0 HD13 LEU S 27 21.844 -0.784 -3.364 1.00 0.47 H new ATOM 0 HD21 LEU S 27 23.331 -3.089 -1.953 1.00 0.61 H new ATOM 0 HD22 LEU S 27 23.756 -1.371 -1.772 1.00 0.61 H new ATOM 0 HD23 LEU S 27 23.398 -2.355 -0.333 1.00 0.61 H new ATOM 414 N LYS S 28 19.599 0.976 0.998 1.00 0.11 N ATOM 415 CA LYS S 28 18.955 2.271 1.288 1.00 0.11 C ATOM 416 C LYS S 28 18.250 2.416 2.641 1.00 0.12 C ATOM 417 O LYS S 28 17.795 3.512 2.961 1.00 0.14 O ATOM 418 CB LYS S 28 17.936 2.582 0.204 1.00 0.12 C ATOM 419 CG LYS S 28 18.514 2.673 -1.190 1.00 0.14 C ATOM 420 CD LYS S 28 18.365 1.355 -1.922 1.00 0.13 C ATOM 421 CE LYS S 28 18.871 1.448 -3.351 1.00 0.21 C ATOM 422 NZ LYS S 28 18.137 2.482 -4.134 1.00 1.31 N ATOM 0 H LYS S 28 19.011 0.361 0.435 1.00 0.11 H new ATOM 0 HA LYS S 28 19.792 2.969 1.320 1.00 0.11 H new ATOM 0 HB2 LYS S 28 17.166 1.811 0.215 1.00 0.12 H new ATOM 0 HB3 LYS S 28 17.446 3.526 0.443 1.00 0.12 H new ATOM 0 HG2 LYS S 28 18.009 3.462 -1.747 1.00 0.14 H new ATOM 0 HG3 LYS S 28 19.568 2.946 -1.134 1.00 0.14 H new ATOM 0 HD2 LYS S 28 18.916 0.579 -1.390 1.00 0.13 H new ATOM 0 HD3 LYS S 28 17.317 1.057 -1.925 1.00 0.13 H new ATOM 0 HE2 LYS S 28 19.935 1.685 -3.345 1.00 0.21 H new ATOM 0 HE3 LYS S 28 18.763 0.479 -3.838 1.00 0.21 H new ATOM 0 HZ1 LYS S 28 18.155 2.231 -5.143 1.00 1.31 H new ATOM 0 HZ2 LYS S 28 17.151 2.530 -3.807 1.00 1.31 H new ATOM 0 HZ3 LYS S 28 18.592 3.407 -4.000 1.00 1.31 H new ATOM 436 N ASP S 29 18.116 1.339 3.402 1.00 0.12 N ATOM 437 CA ASP S 29 17.326 1.347 4.648 1.00 0.14 C ATOM 438 C ASP S 29 17.356 2.657 5.450 1.00 0.17 C ATOM 439 O ASP S 29 16.445 2.891 6.246 1.00 0.19 O ATOM 440 CB ASP S 29 17.796 0.215 5.559 1.00 0.16 C ATOM 441 CG ASP S 29 16.893 0.025 6.761 1.00 1.17 C ATOM 442 OD1 ASP S 29 15.936 -0.772 6.664 1.00 2.17 O ATOM 443 OD2 ASP S 29 17.142 0.674 7.799 1.00 1.10 O ATOM 0 H ASP S 29 18.543 0.438 3.186 1.00 0.12 H new ATOM 0 HA ASP S 29 16.294 1.220 4.320 1.00 0.14 H new ATOM 0 HB2 ASP S 29 17.837 -0.713 4.989 1.00 0.16 H new ATOM 0 HB3 ASP S 29 18.810 0.424 5.900 1.00 0.16 H new ATOM 448 N ASP S 30 18.354 3.516 5.274 1.00 0.18 N ATOM 449 CA ASP S 30 18.367 4.763 6.041 1.00 0.21 C ATOM 450 C ASP S 30 17.591 5.882 5.326 1.00 0.22 C ATOM 451 O ASP S 30 16.487 6.250 5.726 1.00 0.23 O ATOM 452 CB ASP S 30 19.809 5.210 6.293 1.00 0.23 C ATOM 453 CG ASP S 30 19.885 6.455 7.154 1.00 1.12 C ATOM 454 OD1 ASP S 30 19.959 6.317 8.394 1.00 1.04 O ATOM 455 OD2 ASP S 30 19.869 7.569 6.589 1.00 2.14 O ATOM 0 H ASP S 30 19.137 3.384 4.634 1.00 0.18 H new ATOM 0 HA ASP S 30 17.872 4.569 6.993 1.00 0.21 H new ATOM 0 HB2 ASP S 30 20.358 4.402 6.777 1.00 0.23 H new ATOM 0 HB3 ASP S 30 20.300 5.401 5.339 1.00 0.23 H new ATOM 460 N VAL S 31 18.201 6.410 4.265 1.00 0.21 N ATOM 461 CA VAL S 31 17.595 7.489 3.469 1.00 0.23 C ATOM 462 C VAL S 31 16.692 6.985 2.339 1.00 0.21 C ATOM 463 O VAL S 31 15.508 7.316 2.271 1.00 0.23 O ATOM 464 CB VAL S 31 18.700 8.381 2.861 1.00 0.24 C ATOM 465 CG1 VAL S 31 19.698 7.555 2.057 1.00 1.32 C ATOM 466 CG2 VAL S 31 18.096 9.488 2.009 1.00 1.26 C ATOM 0 H VAL S 31 19.117 6.110 3.932 1.00 0.21 H new ATOM 0 HA VAL S 31 16.968 8.055 4.158 1.00 0.23 H new ATOM 0 HB VAL S 31 19.243 8.846 3.684 1.00 0.24 H new ATOM 0 HG11 VAL S 31 20.463 8.211 1.642 1.00 1.32 H new ATOM 0 HG12 VAL S 31 20.167 6.817 2.708 1.00 1.32 H new ATOM 0 HG13 VAL S 31 19.178 7.045 1.246 1.00 1.32 H new ATOM 0 HG21 VAL S 31 18.894 10.103 1.592 1.00 1.26 H new ATOM 0 HG22 VAL S 31 17.516 9.048 1.198 1.00 1.26 H new ATOM 0 HG23 VAL S 31 17.445 10.108 2.626 1.00 1.26 H new ATOM 470 N GLY S 32 17.282 6.195 1.466 1.00 0.19 N ATOM 471 CA GLY S 32 16.560 5.648 0.324 1.00 0.18 C ATOM 472 C GLY S 32 15.263 4.956 0.723 1.00 0.17 C ATOM 473 O GLY S 32 14.405 4.690 -0.119 1.00 0.18 O ATOM 0 H GLY S 32 18.261 5.914 1.521 1.00 0.19 H new ATOM 0 HA2 GLY S 32 16.337 6.452 -0.378 1.00 0.18 H new ATOM 0 HA3 GLY S 32 17.200 4.937 -0.198 1.00 0.18 H new ATOM 477 N ASN S 33 15.141 4.658 2.015 1.00 0.18 N ATOM 478 CA ASN S 33 13.958 3.993 2.571 1.00 0.19 C ATOM 479 C ASN S 33 12.649 4.660 2.170 1.00 0.23 C ATOM 480 O ASN S 33 11.575 4.147 2.490 1.00 0.26 O ATOM 481 CB ASN S 33 14.044 3.951 4.094 1.00 0.23 C ATOM 482 CG ASN S 33 13.137 2.897 4.698 1.00 1.14 C ATOM 483 OD1 ASN S 33 12.874 1.865 4.084 1.00 2.05 O ATOM 484 ND2 ASN S 33 12.653 3.154 5.907 1.00 1.79 N ATOM 0 H ASN S 33 15.858 4.870 2.709 1.00 0.18 H new ATOM 0 HA ASN S 33 13.954 2.985 2.156 1.00 0.19 H new ATOM 0 HB2 ASN S 33 15.074 3.753 4.391 1.00 0.23 H new ATOM 0 HB3 ASN S 33 13.778 4.928 4.497 1.00 0.23 H new ATOM 0 HD21 ASN S 33 12.036 2.482 6.363 1.00 1.79 H new ATOM 0 HD22 ASN S 33 12.898 4.024 6.380 1.00 1.79 H new ATOM 491 N LYS S 34 12.713 5.787 1.479 1.00 0.25 N ATOM 492 CA LYS S 34 11.497 6.461 1.073 1.00 0.30 C ATOM 493 C LYS S 34 10.989 5.887 -0.242 1.00 0.28 C ATOM 494 O LYS S 34 9.788 5.687 -0.420 1.00 0.43 O ATOM 495 CB LYS S 34 11.722 7.966 0.942 1.00 0.35 C ATOM 496 CG LYS S 34 10.559 8.810 1.449 1.00 0.71 C ATOM 497 CD LYS S 34 9.246 8.436 0.779 1.00 0.43 C ATOM 498 CE LYS S 34 8.070 9.160 1.411 1.00 0.74 C ATOM 499 NZ LYS S 34 8.216 10.639 1.324 1.00 1.04 N ATOM 0 H LYS S 34 13.578 6.245 1.193 1.00 0.25 H new ATOM 0 HA LYS S 34 10.745 6.296 1.844 1.00 0.30 H new ATOM 0 HB2 LYS S 34 12.623 8.238 1.492 1.00 0.35 H new ATOM 0 HB3 LYS S 34 11.903 8.207 -0.106 1.00 0.35 H new ATOM 0 HG2 LYS S 34 10.464 8.685 2.528 1.00 0.71 H new ATOM 0 HG3 LYS S 34 10.771 9.864 1.268 1.00 0.71 H new ATOM 0 HD2 LYS S 34 9.296 8.679 -0.282 1.00 0.43 H new ATOM 0 HD3 LYS S 34 9.093 7.359 0.852 1.00 0.43 H new ATOM 0 HE2 LYS S 34 7.148 8.857 0.915 1.00 0.74 H new ATOM 0 HE3 LYS S 34 7.982 8.865 2.457 1.00 0.74 H new ATOM 0 HZ1 LYS S 34 7.337 11.094 1.642 1.00 1.04 H new ATOM 0 HZ2 LYS S 34 9.003 10.946 1.930 1.00 1.04 H new ATOM 0 HZ3 LYS S 34 8.410 10.911 0.339 1.00 1.04 H new ATOM 513 N ALA S 35 11.925 5.618 -1.151 1.00 0.19 N ATOM 514 CA ALA S 35 11.604 5.069 -2.464 1.00 0.19 C ATOM 515 C ALA S 35 10.500 4.017 -2.387 1.00 0.16 C ATOM 516 O ALA S 35 9.656 3.935 -3.278 1.00 0.18 O ATOM 517 CB ALA S 35 12.856 4.492 -3.107 1.00 0.24 C ATOM 0 H ALA S 35 12.921 5.774 -0.998 1.00 0.19 H new ATOM 0 HA ALA S 35 11.228 5.882 -3.084 1.00 0.19 H new ATOM 0 HB1 ALA S 35 12.607 4.084 -4.087 1.00 0.24 H new ATOM 0 HB2 ALA S 35 13.602 5.278 -3.220 1.00 0.24 H new ATOM 0 HB3 ALA S 35 13.257 3.699 -2.475 1.00 0.24 H new ATOM 523 N ALA S 36 10.500 3.213 -1.322 1.00 0.12 N ATOM 524 CA ALA S 36 9.470 2.194 -1.159 1.00 0.13 C ATOM 525 C ALA S 36 8.140 2.871 -0.857 1.00 0.21 C ATOM 526 O ALA S 36 7.196 2.786 -1.645 1.00 0.59 O ATOM 527 CB ALA S 36 9.847 1.212 -0.051 1.00 0.20 C ATOM 0 H ALA S 36 11.191 3.248 -0.573 1.00 0.12 H new ATOM 0 HA ALA S 36 9.379 1.624 -2.083 1.00 0.13 H new ATOM 0 HB1 ALA S 36 9.063 0.461 0.052 1.00 0.20 H new ATOM 0 HB2 ALA S 36 10.788 0.722 -0.303 1.00 0.20 H new ATOM 0 HB3 ALA S 36 9.959 1.751 0.890 1.00 0.20 H new ATOM 533 N GLU S 37 8.066 3.529 0.302 1.00 0.32 N ATOM 534 CA GLU S 37 6.874 4.270 0.705 1.00 0.32 C ATOM 535 C GLU S 37 6.296 5.103 -0.440 1.00 0.23 C ATOM 536 O GLU S 37 5.115 5.454 -0.422 1.00 0.21 O ATOM 537 CB GLU S 37 7.213 5.187 1.886 1.00 0.42 C ATOM 538 CG GLU S 37 7.969 4.490 3.008 1.00 0.46 C ATOM 539 CD GLU S 37 7.158 3.389 3.664 1.00 1.23 C ATOM 540 OE1 GLU S 37 7.224 2.238 3.185 1.00 2.24 O ATOM 541 OE2 GLU S 37 6.459 3.679 4.657 1.00 1.13 O ATOM 0 H GLU S 37 8.826 3.562 0.982 1.00 0.32 H new ATOM 0 HA GLU S 37 6.118 3.541 0.997 1.00 0.32 H new ATOM 0 HB2 GLU S 37 7.810 6.024 1.524 1.00 0.42 H new ATOM 0 HB3 GLU S 37 6.289 5.604 2.287 1.00 0.42 H new ATOM 0 HG2 GLU S 37 8.892 4.068 2.611 1.00 0.46 H new ATOM 0 HG3 GLU S 37 8.252 5.225 3.761 1.00 0.46 H new ATOM 548 N VAL S 38 7.120 5.413 -1.439 1.00 0.25 N ATOM 549 CA VAL S 38 6.665 6.204 -2.574 1.00 0.25 C ATOM 550 C VAL S 38 5.761 5.369 -3.474 1.00 0.21 C ATOM 551 O VAL S 38 4.664 5.794 -3.836 1.00 0.18 O ATOM 552 CB VAL S 38 7.851 6.745 -3.395 1.00 0.36 C ATOM 553 CG1 VAL S 38 7.358 7.499 -4.621 1.00 0.39 C ATOM 554 CG2 VAL S 38 8.729 7.638 -2.533 1.00 0.45 C ATOM 0 H VAL S 38 8.099 5.130 -1.483 1.00 0.25 H new ATOM 0 HA VAL S 38 6.104 7.052 -2.180 1.00 0.25 H new ATOM 0 HB VAL S 38 8.448 5.899 -3.735 1.00 0.36 H new ATOM 0 HG11 VAL S 38 8.212 7.872 -5.186 1.00 0.39 H new ATOM 0 HG12 VAL S 38 6.772 6.828 -5.249 1.00 0.39 H new ATOM 0 HG13 VAL S 38 6.736 8.337 -4.307 1.00 0.39 H new ATOM 0 HG21 VAL S 38 9.562 8.012 -3.128 1.00 0.45 H new ATOM 0 HG22 VAL S 38 8.141 8.478 -2.163 1.00 0.45 H new ATOM 0 HG23 VAL S 38 9.114 7.065 -1.689 1.00 0.45 H new ATOM 558 N ARG S 39 6.246 4.189 -3.852 1.00 0.25 N ATOM 559 CA ARG S 39 5.476 3.280 -4.694 1.00 0.30 C ATOM 560 C ARG S 39 4.060 3.105 -4.146 1.00 0.31 C ATOM 561 O ARG S 39 3.088 3.071 -4.903 1.00 0.37 O ATOM 562 CB ARG S 39 6.177 1.920 -4.781 1.00 0.41 C ATOM 563 CG ARG S 39 5.712 1.059 -5.947 1.00 0.53 C ATOM 564 CD ARG S 39 4.423 0.316 -5.624 1.00 0.36 C ATOM 565 NE ARG S 39 3.978 -0.514 -6.738 1.00 0.63 N ATOM 566 CZ ARG S 39 2.967 -1.374 -6.661 1.00 0.88 C ATOM 567 NH1 ARG S 39 2.304 -1.525 -5.522 1.00 1.02 N ATOM 568 NH2 ARG S 39 2.618 -2.086 -7.723 1.00 1.24 N ATOM 0 H ARG S 39 7.168 3.841 -3.588 1.00 0.25 H new ATOM 0 HA ARG S 39 5.409 3.711 -5.693 1.00 0.30 H new ATOM 0 HB2 ARG S 39 7.252 2.081 -4.867 1.00 0.41 H new ATOM 0 HB3 ARG S 39 6.010 1.376 -3.851 1.00 0.41 H new ATOM 0 HG2 ARG S 39 5.559 1.688 -6.824 1.00 0.53 H new ATOM 0 HG3 ARG S 39 6.491 0.341 -6.202 1.00 0.53 H new ATOM 0 HD2 ARG S 39 4.575 -0.309 -4.744 1.00 0.36 H new ATOM 0 HD3 ARG S 39 3.643 1.035 -5.373 1.00 0.36 H new ATOM 0 HE ARG S 39 4.471 -0.430 -7.627 1.00 0.63 H new ATOM 0 HH11 ARG S 39 2.569 -0.980 -4.701 1.00 1.02 H new ATOM 0 HH12 ARG S 39 1.529 -2.186 -5.467 1.00 1.02 H new ATOM 0 HH21 ARG S 39 3.125 -1.975 -8.601 1.00 1.24 H new ATOM 0 HH22 ARG S 39 1.842 -2.745 -7.662 1.00 1.24 H new ATOM 582 N ASP S 40 3.950 3.011 -2.823 1.00 0.31 N ATOM 583 CA ASP S 40 2.656 2.829 -2.173 1.00 0.37 C ATOM 584 C ASP S 40 1.852 4.127 -2.152 1.00 0.32 C ATOM 585 O ASP S 40 0.628 4.103 -2.025 1.00 0.39 O ATOM 586 CB ASP S 40 2.851 2.312 -0.746 1.00 0.46 C ATOM 587 CG ASP S 40 1.537 2.085 -0.026 1.00 0.57 C ATOM 588 OD1 ASP S 40 1.179 2.918 0.835 1.00 0.54 O ATOM 589 OD2 ASP S 40 0.862 1.077 -0.324 1.00 0.71 O ATOM 0 H ASP S 40 4.741 3.058 -2.181 1.00 0.31 H new ATOM 0 HA ASP S 40 2.094 2.095 -2.750 1.00 0.37 H new ATOM 0 HB2 ASP S 40 3.412 1.378 -0.775 1.00 0.46 H new ATOM 0 HB3 ASP S 40 3.451 3.027 -0.183 1.00 0.46 H new ATOM 594 N ALA S 41 2.543 5.256 -2.273 1.00 0.24 N ATOM 595 CA ALA S 41 1.884 6.558 -2.266 1.00 0.24 C ATOM 596 C ALA S 41 0.905 6.687 -3.431 1.00 0.25 C ATOM 597 O ALA S 41 -0.283 6.942 -3.230 1.00 0.28 O ATOM 598 CB ALA S 41 2.918 7.672 -2.314 1.00 0.26 C ATOM 0 H ALA S 41 3.557 5.296 -2.377 1.00 0.24 H new ATOM 0 HA ALA S 41 1.316 6.645 -1.340 1.00 0.24 H new ATOM 0 HB1 ALA S 41 2.413 8.638 -2.308 1.00 0.26 H new ATOM 0 HB2 ALA S 41 3.572 7.599 -1.445 1.00 0.26 H new ATOM 0 HB3 ALA S 41 3.512 7.578 -3.223 1.00 0.26 H new ATOM 604 N VAL S 42 1.412 6.511 -4.648 1.00 0.25 N ATOM 605 CA VAL S 42 0.585 6.604 -5.848 1.00 0.29 C ATOM 606 C VAL S 42 -0.514 5.547 -5.849 1.00 0.29 C ATOM 607 O VAL S 42 -1.681 5.840 -6.122 1.00 0.29 O ATOM 608 CB VAL S 42 1.430 6.435 -7.121 1.00 0.34 C ATOM 609 CG1 VAL S 42 2.202 7.708 -7.422 1.00 0.36 C ATOM 610 CG2 VAL S 42 2.379 5.253 -6.988 1.00 0.35 C ATOM 0 H VAL S 42 2.394 6.303 -4.830 1.00 0.25 H new ATOM 0 HA VAL S 42 0.133 7.596 -5.840 1.00 0.29 H new ATOM 0 HB VAL S 42 0.755 6.236 -7.953 1.00 0.34 H new ATOM 0 HG11 VAL S 42 2.794 7.569 -8.326 1.00 0.36 H new ATOM 0 HG12 VAL S 42 1.503 8.531 -7.569 1.00 0.36 H new ATOM 0 HG13 VAL S 42 2.864 7.938 -6.587 1.00 0.36 H new ATOM 0 HG21 VAL S 42 2.966 5.153 -7.901 1.00 0.35 H new ATOM 0 HG22 VAL S 42 3.047 5.416 -6.143 1.00 0.35 H new ATOM 0 HG23 VAL S 42 1.804 4.341 -6.825 1.00 0.35 H new ATOM 614 N SER S 43 -0.122 4.320 -5.544 1.00 0.30 N ATOM 615 CA SER S 43 -1.061 3.205 -5.501 1.00 0.32 C ATOM 616 C SER S 43 -2.247 3.558 -4.608 1.00 0.28 C ATOM 617 O SER S 43 -3.405 3.436 -5.010 1.00 0.27 O ATOM 618 CB SER S 43 -0.369 1.943 -4.983 1.00 0.34 C ATOM 619 OG SER S 43 -1.259 0.842 -4.970 1.00 1.24 O ATOM 0 H SER S 43 0.841 4.069 -5.322 1.00 0.30 H new ATOM 0 HA SER S 43 -1.421 3.012 -6.511 1.00 0.32 H new ATOM 0 HB2 SER S 43 0.491 1.712 -5.612 1.00 0.34 H new ATOM 0 HB3 SER S 43 0.010 2.120 -3.977 1.00 0.34 H new ATOM 0 HG SER S 43 -2.129 1.121 -5.323 1.00 1.24 H new ATOM 625 N SER S 44 -1.934 3.993 -3.393 1.00 0.27 N ATOM 626 CA SER S 44 -2.945 4.385 -2.414 1.00 0.25 C ATOM 627 C SER S 44 -3.968 5.354 -3.009 1.00 0.22 C ATOM 628 O SER S 44 -5.165 5.238 -2.745 1.00 0.21 O ATOM 629 CB SER S 44 -2.278 5.026 -1.197 1.00 0.26 C ATOM 630 OG SER S 44 -3.243 5.428 -0.239 1.00 1.31 O ATOM 0 H SER S 44 -0.975 4.084 -3.058 1.00 0.27 H new ATOM 0 HA SER S 44 -3.474 3.482 -2.111 1.00 0.25 H new ATOM 0 HB2 SER S 44 -1.584 4.318 -0.744 1.00 0.26 H new ATOM 0 HB3 SER S 44 -1.692 5.889 -1.512 1.00 0.26 H new ATOM 0 HG SER S 44 -2.791 5.834 0.530 1.00 1.31 H new ATOM 636 N THR S 45 -3.495 6.306 -3.812 1.00 0.22 N ATOM 637 CA THR S 45 -4.378 7.294 -4.431 1.00 0.22 C ATOM 638 C THR S 45 -5.468 6.612 -5.251 1.00 0.21 C ATOM 639 O THR S 45 -6.629 7.029 -5.242 1.00 0.19 O ATOM 640 CB THR S 45 -3.588 8.256 -5.339 1.00 0.26 C ATOM 641 OG1 THR S 45 -2.559 8.907 -4.585 1.00 0.74 O ATOM 642 CG2 THR S 45 -4.507 9.300 -5.955 1.00 0.81 C ATOM 0 H THR S 45 -2.509 6.414 -4.049 1.00 0.22 H new ATOM 0 HA THR S 45 -4.838 7.865 -3.625 1.00 0.22 H new ATOM 0 HB THR S 45 -3.138 7.672 -6.142 1.00 0.26 H new ATOM 0 HG1 THR S 45 -2.060 9.515 -5.169 1.00 0.74 H new ATOM 0 HG21 THR S 45 -3.925 9.967 -6.591 1.00 0.81 H new ATOM 0 HG22 THR S 45 -5.272 8.804 -6.552 1.00 0.81 H new ATOM 0 HG23 THR S 45 -4.983 9.878 -5.163 1.00 0.81 H new ATOM 650 N VAL S 46 -5.083 5.552 -5.946 1.00 0.24 N ATOM 651 CA VAL S 46 -6.022 4.797 -6.767 1.00 0.25 C ATOM 652 C VAL S 46 -6.919 3.955 -5.871 1.00 0.23 C ATOM 653 O VAL S 46 -8.136 4.134 -5.836 1.00 0.21 O ATOM 654 CB VAL S 46 -5.294 3.878 -7.765 1.00 0.30 C ATOM 655 CG1 VAL S 46 -6.294 3.049 -8.559 1.00 0.34 C ATOM 656 CG2 VAL S 46 -4.413 4.694 -8.698 1.00 0.32 C ATOM 0 H VAL S 46 -4.128 5.194 -5.959 1.00 0.24 H new ATOM 0 HA VAL S 46 -6.618 5.511 -7.336 1.00 0.25 H new ATOM 0 HB VAL S 46 -4.657 3.196 -7.201 1.00 0.30 H new ATOM 0 HG11 VAL S 46 -5.760 2.406 -9.259 1.00 0.34 H new ATOM 0 HG12 VAL S 46 -6.880 2.434 -7.876 1.00 0.34 H new ATOM 0 HG13 VAL S 46 -6.959 3.713 -9.111 1.00 0.34 H new ATOM 0 HG21 VAL S 46 -3.907 4.027 -9.396 1.00 0.32 H new ATOM 0 HG22 VAL S 46 -5.029 5.401 -9.254 1.00 0.32 H new ATOM 0 HG23 VAL S 46 -3.671 5.239 -8.114 1.00 0.32 H new ATOM 660 N GLU S 47 -6.293 3.024 -5.163 1.00 0.24 N ATOM 661 CA GLU S 47 -6.989 2.141 -4.231 1.00 0.25 C ATOM 662 C GLU S 47 -7.979 2.895 -3.344 1.00 0.19 C ATOM 663 O GLU S 47 -8.908 2.301 -2.800 1.00 0.18 O ATOM 664 CB GLU S 47 -5.980 1.393 -3.371 1.00 0.30 C ATOM 665 CG GLU S 47 -5.628 0.024 -3.915 1.00 0.41 C ATOM 666 CD GLU S 47 -5.070 0.078 -5.324 1.00 1.37 C ATOM 667 OE1 GLU S 47 -5.835 -0.186 -6.276 1.00 2.44 O ATOM 668 OE2 GLU S 47 -3.869 0.385 -5.477 1.00 1.32 O ATOM 0 H GLU S 47 -5.288 2.858 -5.217 1.00 0.24 H new ATOM 0 HA GLU S 47 -7.565 1.431 -4.825 1.00 0.25 H new ATOM 0 HB2 GLU S 47 -5.071 1.989 -3.289 1.00 0.30 H new ATOM 0 HB3 GLU S 47 -6.382 1.284 -2.364 1.00 0.30 H new ATOM 0 HG2 GLU S 47 -4.897 -0.446 -3.257 1.00 0.41 H new ATOM 0 HG3 GLU S 47 -6.518 -0.606 -3.905 1.00 0.41 H new ATOM 675 N SER S 48 -7.820 4.205 -3.235 1.00 0.17 N ATOM 676 CA SER S 48 -8.716 4.981 -2.395 1.00 0.16 C ATOM 677 C SER S 48 -9.998 5.298 -3.152 1.00 0.17 C ATOM 678 O SER S 48 -11.092 4.917 -2.735 1.00 0.19 O ATOM 679 CB SER S 48 -8.042 6.272 -1.926 1.00 0.20 C ATOM 680 OG SER S 48 -6.978 5.998 -1.031 1.00 1.00 O ATOM 0 H SER S 48 -7.094 4.744 -3.708 1.00 0.17 H new ATOM 0 HA SER S 48 -8.962 4.388 -1.514 1.00 0.16 H new ATOM 0 HB2 SER S 48 -7.664 6.822 -2.788 1.00 0.20 H new ATOM 0 HB3 SER S 48 -8.776 6.912 -1.437 1.00 0.20 H new ATOM 0 HG SER S 48 -6.129 6.003 -1.521 1.00 1.00 H new ATOM 686 N ILE S 49 -9.845 5.994 -4.268 1.00 0.18 N ATOM 687 CA ILE S 49 -10.983 6.349 -5.103 1.00 0.23 C ATOM 688 C ILE S 49 -11.658 5.110 -5.681 1.00 0.21 C ATOM 689 O ILE S 49 -12.799 5.171 -6.136 1.00 0.25 O ATOM 690 CB ILE S 49 -10.598 7.294 -6.257 1.00 0.30 C ATOM 691 CG1 ILE S 49 -9.328 6.811 -6.965 1.00 0.29 C ATOM 692 CG2 ILE S 49 -10.427 8.713 -5.738 1.00 0.34 C ATOM 693 CD1 ILE S 49 -9.572 5.685 -7.951 1.00 0.32 C ATOM 0 H ILE S 49 -8.945 6.324 -4.617 1.00 0.18 H new ATOM 0 HA ILE S 49 -11.679 6.873 -4.448 1.00 0.23 H new ATOM 0 HB ILE S 49 -11.405 7.289 -6.990 1.00 0.30 H new ATOM 0 HG12 ILE S 49 -8.874 7.651 -7.491 1.00 0.29 H new ATOM 0 HG13 ILE S 49 -8.609 6.477 -6.216 1.00 0.29 H new ATOM 0 HG21 ILE S 49 -10.155 9.372 -6.563 1.00 0.34 H new ATOM 0 HG22 ILE S 49 -11.363 9.054 -5.295 1.00 0.34 H new ATOM 0 HG23 ILE S 49 -9.640 8.732 -4.984 1.00 0.34 H new ATOM 0 HD11 ILE S 49 -8.628 5.395 -8.413 1.00 0.32 H new ATOM 0 HD12 ILE S 49 -9.997 4.829 -7.428 1.00 0.32 H new ATOM 0 HD13 ILE S 49 -10.266 6.020 -8.722 1.00 0.32 H new ATOM 700 N LYS S 50 -10.950 3.986 -5.690 1.00 0.19 N ATOM 701 CA LYS S 50 -11.510 2.771 -6.249 1.00 0.22 C ATOM 702 C LYS S 50 -12.546 2.120 -5.325 1.00 0.20 C ATOM 703 O LYS S 50 -13.710 1.996 -5.698 1.00 0.21 O ATOM 704 CB LYS S 50 -10.389 1.766 -6.591 1.00 0.28 C ATOM 705 CG LYS S 50 -9.981 0.861 -5.429 1.00 0.33 C ATOM 706 CD LYS S 50 -9.026 -0.242 -5.838 1.00 0.36 C ATOM 707 CE LYS S 50 -9.550 -1.032 -7.026 1.00 1.13 C ATOM 708 NZ LYS S 50 -8.638 -2.149 -7.399 1.00 1.59 N ATOM 0 H LYS S 50 -10.003 3.895 -5.322 1.00 0.19 H new ATOM 0 HA LYS S 50 -12.031 3.054 -7.164 1.00 0.22 H new ATOM 0 HB2 LYS S 50 -10.717 1.143 -7.424 1.00 0.28 H new ATOM 0 HB3 LYS S 50 -9.513 2.318 -6.931 1.00 0.28 H new ATOM 0 HG2 LYS S 50 -9.515 1.467 -4.652 1.00 0.33 H new ATOM 0 HG3 LYS S 50 -10.875 0.415 -4.993 1.00 0.33 H new ATOM 0 HD2 LYS S 50 -8.057 0.190 -6.088 1.00 0.36 H new ATOM 0 HD3 LYS S 50 -8.867 -0.915 -4.996 1.00 0.36 H new ATOM 0 HE2 LYS S 50 -10.536 -1.432 -6.789 1.00 1.13 H new ATOM 0 HE3 LYS S 50 -9.674 -0.365 -7.879 1.00 1.13 H new ATOM 0 HZ1 LYS S 50 -9.032 -2.662 -8.213 1.00 1.59 H new ATOM 0 HZ2 LYS S 50 -7.704 -1.766 -7.650 1.00 1.59 H new ATOM 0 HZ3 LYS S 50 -8.540 -2.800 -6.594 1.00 1.59 H new ATOM 722 N ASP S 51 -12.128 1.705 -4.128 1.00 0.19 N ATOM 723 CA ASP S 51 -13.017 1.012 -3.204 1.00 0.24 C ATOM 724 C ASP S 51 -13.813 1.919 -2.269 1.00 0.24 C ATOM 725 O ASP S 51 -14.979 1.643 -1.989 1.00 0.29 O ATOM 726 CB ASP S 51 -12.218 -0.014 -2.409 1.00 0.31 C ATOM 727 CG ASP S 51 -12.764 -1.421 -2.576 1.00 0.76 C ATOM 728 OD1 ASP S 51 -13.951 -1.638 -2.256 1.00 1.03 O ATOM 729 OD2 ASP S 51 -12.002 -2.305 -3.020 1.00 1.06 O ATOM 0 H ASP S 51 -11.179 1.838 -3.779 1.00 0.19 H new ATOM 0 HA ASP S 51 -13.772 0.524 -3.820 1.00 0.24 H new ATOM 0 HB2 ASP S 51 -11.177 0.010 -2.731 1.00 0.31 H new ATOM 0 HB3 ASP S 51 -12.232 0.256 -1.353 1.00 0.31 H new ATOM 734 N LYS S 52 -13.203 2.981 -1.773 1.00 0.23 N ATOM 735 CA LYS S 52 -13.907 3.872 -0.857 1.00 0.31 C ATOM 736 C LYS S 52 -14.881 4.754 -1.618 1.00 0.29 C ATOM 737 O LYS S 52 -16.001 4.994 -1.169 1.00 0.31 O ATOM 738 CB LYS S 52 -12.922 4.713 -0.061 1.00 0.41 C ATOM 739 CG LYS S 52 -13.592 5.705 0.881 1.00 0.43 C ATOM 740 CD LYS S 52 -12.573 6.511 1.672 1.00 1.03 C ATOM 741 CE LYS S 52 -12.046 5.732 2.866 1.00 1.73 C ATOM 742 NZ LYS S 52 -11.026 6.507 3.627 1.00 2.23 N ATOM 0 H LYS S 52 -12.241 3.247 -1.981 1.00 0.23 H new ATOM 0 HA LYS S 52 -14.475 3.264 -0.153 1.00 0.31 H new ATOM 0 HB2 LYS S 52 -12.278 4.052 0.519 1.00 0.41 H new ATOM 0 HB3 LYS S 52 -12.280 5.258 -0.753 1.00 0.41 H new ATOM 0 HG2 LYS S 52 -14.224 6.382 0.306 1.00 0.43 H new ATOM 0 HG3 LYS S 52 -14.244 5.168 1.570 1.00 0.43 H new ATOM 0 HD2 LYS S 52 -11.743 6.786 1.022 1.00 1.03 H new ATOM 0 HD3 LYS S 52 -13.030 7.439 2.016 1.00 1.03 H new ATOM 0 HE2 LYS S 52 -12.874 5.475 3.526 1.00 1.73 H new ATOM 0 HE3 LYS S 52 -11.609 4.794 2.524 1.00 1.73 H new ATOM 0 HZ1 LYS S 52 -10.581 5.891 4.338 1.00 2.23 H new ATOM 0 HZ2 LYS S 52 -10.299 6.861 2.972 1.00 2.23 H new ATOM 0 HZ3 LYS S 52 -11.484 7.310 4.103 1.00 2.23 H new ATOM 756 N LEU S 53 -14.446 5.233 -2.775 1.00 0.27 N ATOM 757 CA LEU S 53 -15.287 6.062 -3.621 1.00 0.30 C ATOM 758 C LEU S 53 -16.178 5.175 -4.455 1.00 0.28 C ATOM 759 O LEU S 53 -17.079 5.644 -5.152 1.00 0.33 O ATOM 760 CB LEU S 53 -14.430 6.912 -4.548 1.00 0.34 C ATOM 761 CG LEU S 53 -14.193 8.344 -4.079 1.00 0.53 C ATOM 762 CD1 LEU S 53 -15.510 9.099 -4.023 1.00 0.66 C ATOM 763 CD2 LEU S 53 -13.508 8.346 -2.720 1.00 0.63 C ATOM 0 H LEU S 53 -13.513 5.060 -3.148 1.00 0.27 H new ATOM 0 HA LEU S 53 -15.888 6.716 -2.989 1.00 0.30 H new ATOM 0 HB2 LEU S 53 -13.464 6.423 -4.674 1.00 0.34 H new ATOM 0 HB3 LEU S 53 -14.903 6.941 -5.530 1.00 0.34 H new ATOM 0 HG LEU S 53 -13.539 8.848 -4.791 1.00 0.53 H new ATOM 0 HD11 LEU S 53 -15.330 10.120 -3.687 1.00 0.66 H new ATOM 0 HD12 LEU S 53 -15.961 9.118 -5.015 1.00 0.66 H new ATOM 0 HD13 LEU S 53 -16.185 8.602 -3.327 1.00 0.66 H new ATOM 0 HD21 LEU S 53 -13.344 9.374 -2.396 1.00 0.63 H new ATOM 0 HD22 LEU S 53 -14.139 7.833 -1.994 1.00 0.63 H new ATOM 0 HD23 LEU S 53 -12.550 7.832 -2.795 1.00 0.63 H new ATOM 775 N SER S 54 -15.897 3.884 -4.376 1.00 0.24 N ATOM 776 CA SER S 54 -16.634 2.891 -5.129 1.00 0.27 C ATOM 777 C SER S 54 -18.138 3.152 -5.085 1.00 0.32 C ATOM 778 O SER S 54 -18.840 2.953 -6.076 1.00 0.41 O ATOM 779 CB SER S 54 -16.347 1.487 -4.594 1.00 0.28 C ATOM 780 OG SER S 54 -17.137 1.207 -3.451 1.00 0.86 O ATOM 0 H SER S 54 -15.155 3.500 -3.791 1.00 0.24 H new ATOM 0 HA SER S 54 -16.302 2.961 -6.165 1.00 0.27 H new ATOM 0 HB2 SER S 54 -16.550 0.750 -5.370 1.00 0.28 H new ATOM 0 HB3 SER S 54 -15.291 1.400 -4.340 1.00 0.28 H new ATOM 0 HG SER S 54 -16.618 1.394 -2.641 1.00 0.86 H new ATOM 786 N GLY S 55 -18.625 3.596 -3.930 1.00 0.30 N ATOM 787 CA GLY S 55 -20.041 3.877 -3.778 1.00 0.35 C ATOM 788 C GLY S 55 -20.593 3.380 -2.456 1.00 0.43 C ATOM 789 O GLY S 55 -21.542 3.948 -1.918 1.00 0.52 O ATOM 0 H GLY S 55 -18.063 3.766 -3.096 1.00 0.30 H new ATOM 0 HA2 GLY S 55 -20.205 4.952 -3.856 1.00 0.35 H new ATOM 0 HA3 GLY S 55 -20.590 3.411 -4.596 1.00 0.35 H new ATOM 793 N GLY S 56 -19.995 2.314 -1.934 1.00 0.55 N ATOM 794 CA GLY S 56 -20.439 1.755 -0.671 1.00 0.73 C ATOM 795 C GLY S 56 -19.392 0.862 -0.037 1.00 0.57 C ATOM 796 O GLY S 56 -18.924 -0.092 -0.658 1.00 1.13 O ATOM 0 H GLY S 56 -19.209 1.827 -2.364 1.00 0.55 H new ATOM 0 HA2 GLY S 56 -20.686 2.565 0.015 1.00 0.73 H new ATOM 0 HA3 GLY S 56 -21.353 1.183 -0.831 1.00 0.73 H new ATOM 800 N SER S 57 -19.024 1.172 1.201 1.00 0.80 N ATOM 801 CA SER S 57 -18.021 0.393 1.918 1.00 0.68 C ATOM 802 C SER S 57 -18.657 -0.413 3.046 1.00 0.76 C ATOM 803 O SER S 57 -19.157 0.149 4.020 1.00 0.82 O ATOM 804 CB SER S 57 -16.936 1.313 2.480 1.00 0.82 C ATOM 805 OG SER S 57 -17.489 2.283 3.353 1.00 1.29 O ATOM 0 H SER S 57 -19.405 1.957 1.729 1.00 0.80 H new ATOM 0 HA SER S 57 -17.568 -0.303 1.212 1.00 0.68 H new ATOM 0 HB2 SER S 57 -16.194 0.720 3.014 1.00 0.82 H new ATOM 0 HB3 SER S 57 -16.417 1.811 1.661 1.00 0.82 H new ATOM 0 HG SER S 57 -18.295 1.921 3.776 1.00 1.29 H new ATOM 811 N SER S 58 -18.636 -1.735 2.904 1.00 0.85 N ATOM 812 CA SER S 58 -19.206 -2.624 3.910 1.00 0.98 C ATOM 813 C SER S 58 -18.315 -3.844 4.124 1.00 1.08 C ATOM 814 O SER S 58 -18.271 -4.408 5.217 1.00 1.95 O ATOM 815 CB SER S 58 -20.609 -3.068 3.494 1.00 1.10 C ATOM 816 OG SER S 58 -21.179 -3.931 4.462 1.00 1.44 O ATOM 0 H SER S 58 -18.230 -2.214 2.101 1.00 0.85 H new ATOM 0 HA SER S 58 -19.272 -2.075 4.849 1.00 0.98 H new ATOM 0 HB2 SER S 58 -21.246 -2.194 3.362 1.00 1.10 H new ATOM 0 HB3 SER S 58 -20.562 -3.577 2.531 1.00 1.10 H new ATOM 0 HG SER S 58 -22.076 -4.199 4.173 1.00 1.44 H new ATOM 822 N SER S 59 -17.605 -4.245 3.072 1.00 0.60 N ATOM 823 CA SER S 59 -16.713 -5.398 3.142 1.00 0.54 C ATOM 824 C SER S 59 -15.268 -4.954 3.347 1.00 0.53 C ATOM 825 O SER S 59 -14.748 -4.146 2.578 1.00 1.08 O ATOM 826 CB SER S 59 -16.825 -6.233 1.865 1.00 0.60 C ATOM 827 OG SER S 59 -18.143 -6.723 1.690 1.00 1.28 O ATOM 0 H SER S 59 -17.631 -3.788 2.161 1.00 0.60 H new ATOM 0 HA SER S 59 -17.012 -6.008 3.994 1.00 0.54 H new ATOM 0 HB2 SER S 59 -16.542 -5.627 1.004 1.00 0.60 H new ATOM 0 HB3 SER S 59 -16.126 -7.068 1.910 1.00 0.60 H new ATOM 0 HG SER S 59 -18.189 -7.252 0.866 1.00 1.28 H new ATOM 833 N ARG S 60 -14.631 -5.482 4.393 1.00 0.55 N ATOM 834 CA ARG S 60 -13.243 -5.148 4.714 1.00 0.52 C ATOM 835 C ARG S 60 -13.107 -3.707 5.211 1.00 0.59 C ATOM 836 O ARG S 60 -12.096 -3.341 5.809 1.00 0.68 O ATOM 837 CB ARG S 60 -12.343 -5.359 3.506 1.00 0.54 C ATOM 838 CG ARG S 60 -10.887 -5.033 3.783 1.00 0.68 C ATOM 839 CD ARG S 60 -10.290 -5.962 4.827 1.00 1.11 C ATOM 840 NE ARG S 60 -8.897 -5.634 5.119 1.00 1.49 N ATOM 841 CZ ARG S 60 -8.126 -6.346 5.934 1.00 1.96 C ATOM 842 NH1 ARG S 60 -8.607 -7.427 6.535 1.00 2.30 N ATOM 843 NH2 ARG S 60 -6.869 -5.979 6.148 1.00 2.56 N ATOM 0 H ARG S 60 -15.058 -6.148 5.037 1.00 0.55 H new ATOM 0 HA ARG S 60 -12.931 -5.817 5.516 1.00 0.52 H new ATOM 0 HB2 ARG S 60 -12.421 -6.396 3.179 1.00 0.54 H new ATOM 0 HB3 ARG S 60 -12.698 -4.738 2.683 1.00 0.54 H new ATOM 0 HG2 ARG S 60 -10.315 -5.110 2.858 1.00 0.68 H new ATOM 0 HG3 ARG S 60 -10.804 -4.001 4.124 1.00 0.68 H new ATOM 0 HD2 ARG S 60 -10.876 -5.902 5.744 1.00 1.11 H new ATOM 0 HD3 ARG S 60 -10.354 -6.992 4.475 1.00 1.11 H new ATOM 0 HE ARG S 60 -8.493 -4.811 4.672 1.00 1.49 H new ATOM 0 HH11 ARG S 60 -9.572 -7.714 6.372 1.00 2.30 H new ATOM 0 HH12 ARG S 60 -8.012 -7.971 7.160 1.00 2.30 H new ATOM 0 HH21 ARG S 60 -6.494 -5.150 5.687 1.00 2.56 H new ATOM 0 HH22 ARG S 60 -6.278 -6.526 6.774 1.00 2.56 H new ATOM 857 N ALA S 61 -14.132 -2.897 4.962 1.00 0.72 N ATOM 858 CA ALA S 61 -14.138 -1.492 5.367 1.00 0.88 C ATOM 859 C ALA S 61 -13.737 -1.310 6.831 1.00 0.92 C ATOM 860 O ALA S 61 -13.355 -0.216 7.244 1.00 1.10 O ATOM 861 CB ALA S 61 -15.509 -0.882 5.119 1.00 1.10 C ATOM 0 H ALA S 61 -14.979 -3.193 4.476 1.00 0.72 H new ATOM 0 HA ALA S 61 -13.394 -0.976 4.761 1.00 0.88 H new ATOM 0 HB1 ALA S 61 -15.502 0.164 5.424 1.00 1.10 H new ATOM 0 HB2 ALA S 61 -15.751 -0.949 4.058 1.00 1.10 H new ATOM 0 HB3 ALA S 61 -16.258 -1.424 5.697 1.00 1.10 H new ATOM 867 N SER S 62 -13.824 -2.384 7.609 1.00 0.88 N ATOM 868 CA SER S 62 -13.469 -2.333 9.024 1.00 1.06 C ATOM 869 C SER S 62 -11.967 -2.127 9.209 1.00 0.99 C ATOM 870 O SER S 62 -11.480 -2.024 10.337 1.00 1.29 O ATOM 871 CB SER S 62 -13.907 -3.620 9.724 1.00 1.21 C ATOM 872 OG SER S 62 -13.568 -3.596 11.100 1.00 1.67 O ATOM 0 H SER S 62 -14.137 -3.299 7.285 1.00 0.88 H new ATOM 0 HA SER S 62 -13.988 -1.485 9.470 1.00 1.06 H new ATOM 0 HB2 SER S 62 -14.984 -3.748 9.614 1.00 1.21 H new ATOM 0 HB3 SER S 62 -13.433 -4.477 9.245 1.00 1.21 H new ATOM 0 HG SER S 62 -12.841 -2.956 11.247 1.00 1.67 H new ATOM 878 N SER S 63 -11.238 -2.067 8.099 1.00 0.78 N ATOM 879 CA SER S 63 -9.791 -1.878 8.141 1.00 0.87 C ATOM 880 C SER S 63 -9.390 -0.562 7.481 1.00 0.93 C ATOM 881 O SER S 63 -9.747 -0.300 6.331 1.00 1.60 O ATOM 882 CB SER S 63 -9.085 -3.042 7.446 1.00 1.68 C ATOM 883 OG SER S 63 -9.442 -3.112 6.076 1.00 2.31 O ATOM 0 H SER S 63 -11.625 -2.147 7.159 1.00 0.78 H new ATOM 0 HA SER S 63 -9.487 -1.845 9.187 1.00 0.87 H new ATOM 0 HB2 SER S 63 -8.005 -2.923 7.538 1.00 1.68 H new ATOM 0 HB3 SER S 63 -9.346 -3.977 7.941 1.00 1.68 H new ATOM 0 HG SER S 63 -10.416 -3.181 5.995 1.00 2.31 H new ATOM 889 N TYR S 64 -8.650 0.260 8.217 1.00 1.02 N ATOM 890 CA TYR S 64 -8.192 1.548 7.703 1.00 1.51 C ATOM 891 C TYR S 64 -6.673 1.557 7.562 1.00 1.25 C ATOM 892 O TYR S 64 -5.950 1.413 8.548 1.00 1.60 O ATOM 893 CB TYR S 64 -8.636 2.681 8.629 1.00 2.37 C ATOM 894 CG TYR S 64 -10.134 2.754 8.828 1.00 2.99 C ATOM 895 CD1 TYR S 64 -10.735 2.178 9.940 1.00 3.56 C ATOM 896 CD2 TYR S 64 -10.946 3.395 7.900 1.00 3.55 C ATOM 897 CE1 TYR S 64 -12.104 2.240 10.123 1.00 4.52 C ATOM 898 CE2 TYR S 64 -12.314 3.462 8.077 1.00 4.48 C ATOM 899 CZ TYR S 64 -12.888 2.891 9.196 1.00 4.92 C ATOM 900 OH TYR S 64 -14.251 2.946 9.366 1.00 6.01 O ATOM 0 H TYR S 64 -8.354 0.058 9.172 1.00 1.02 H new ATOM 0 HA TYR S 64 -8.637 1.702 6.720 1.00 1.51 H new ATOM 0 HB2 TYR S 64 -8.156 2.554 9.599 1.00 2.37 H new ATOM 0 HB3 TYR S 64 -8.286 3.629 8.221 1.00 2.37 H new ATOM 0 HD1 TYR S 64 -10.123 1.674 10.673 1.00 3.56 H new ATOM 0 HD2 TYR S 64 -10.500 3.848 7.027 1.00 3.55 H new ATOM 0 HE1 TYR S 64 -12.557 1.780 10.989 1.00 4.52 H new ATOM 0 HE2 TYR S 64 -12.932 3.959 7.344 1.00 4.48 H new ATOM 0 HH TYR S 64 -14.654 3.443 8.623 1.00 6.01 H new ATOM 910 N THR S 65 -6.195 1.728 6.333 1.00 1.00 N ATOM 911 CA THR S 65 -4.759 1.744 6.068 1.00 1.00 C ATOM 912 C THR S 65 -4.370 2.882 5.129 1.00 0.95 C ATOM 913 O THR S 65 -3.575 3.748 5.492 1.00 1.07 O ATOM 914 CB THR S 65 -4.292 0.415 5.461 1.00 1.30 C ATOM 915 OG1 THR S 65 -4.922 0.208 4.192 1.00 1.46 O ATOM 916 CG2 THR S 65 -4.612 -0.749 6.386 1.00 1.64 C ATOM 0 H THR S 65 -6.779 1.857 5.507 1.00 1.00 H new ATOM 0 HA THR S 65 -4.268 1.896 7.029 1.00 1.00 H new ATOM 0 HB THR S 65 -3.211 0.464 5.328 1.00 1.30 H new ATOM 0 HG1 THR S 65 -5.895 0.183 4.310 1.00 1.46 H new ATOM 0 HG21 THR S 65 -4.271 -1.679 5.932 1.00 1.64 H new ATOM 0 HG22 THR S 65 -4.107 -0.604 7.341 1.00 1.64 H new ATOM 0 HG23 THR S 65 -5.689 -0.799 6.549 1.00 1.64 H new ATOM 924 N LEU S 66 -4.930 2.868 3.919 1.00 0.99 N ATOM 925 CA LEU S 66 -4.641 3.899 2.924 1.00 1.19 C ATOM 926 C LEU S 66 -4.704 5.286 3.553 1.00 1.54 C ATOM 927 O LEU S 66 -3.722 6.029 3.547 1.00 1.83 O ATOM 928 CB LEU S 66 -5.648 3.831 1.775 1.00 1.19 C ATOM 929 CG LEU S 66 -5.435 2.723 0.740 1.00 0.63 C ATOM 930 CD1 LEU S 66 -5.516 1.349 1.387 1.00 1.49 C ATOM 931 CD2 LEU S 66 -6.461 2.854 -0.377 1.00 1.34 C ATOM 0 H LEU S 66 -5.587 2.153 3.605 1.00 0.99 H new ATOM 0 HA LEU S 66 -3.636 3.720 2.541 1.00 1.19 H new ATOM 0 HB2 LEU S 66 -6.644 3.711 2.202 1.00 1.19 H new ATOM 0 HB3 LEU S 66 -5.637 4.789 1.255 1.00 1.19 H new ATOM 0 HG LEU S 66 -4.437 2.831 0.316 1.00 0.63 H new ATOM 0 HD11 LEU S 66 -5.361 0.581 0.630 1.00 1.49 H new ATOM 0 HD12 LEU S 66 -4.747 1.262 2.154 1.00 1.49 H new ATOM 0 HD13 LEU S 66 -6.498 1.218 1.841 1.00 1.49 H new ATOM 0 HD21 LEU S 66 -6.304 2.063 -1.110 1.00 1.34 H new ATOM 0 HD22 LEU S 66 -7.465 2.769 0.039 1.00 1.34 H new ATOM 0 HD23 LEU S 66 -6.350 3.824 -0.861 1.00 1.34 H new ATOM 943 N GLU S 67 -5.869 5.623 4.095 1.00 1.62 N ATOM 944 CA GLU S 67 -6.073 6.916 4.737 1.00 1.99 C ATOM 945 C GLU S 67 -6.041 6.780 6.256 1.00 1.93 C ATOM 946 O GLU S 67 -4.949 6.940 6.840 1.00 1.77 O ATOM 947 CB GLU S 67 -7.403 7.528 4.292 1.00 2.23 C ATOM 948 CG GLU S 67 -7.449 7.886 2.816 1.00 2.76 C ATOM 949 CD GLU S 67 -6.440 8.956 2.446 1.00 3.04 C ATOM 950 OE1 GLU S 67 -6.792 10.153 2.509 1.00 3.26 O ATOM 951 OE2 GLU S 67 -5.297 8.598 2.093 1.00 3.55 O ATOM 952 OXT GLU S 67 -7.109 6.512 6.847 1.00 2.60 O ATOM 0 H GLU S 67 -6.689 5.016 4.102 1.00 1.62 H new ATOM 0 HA GLU S 67 -5.261 7.577 4.434 1.00 1.99 H new ATOM 0 HB2 GLU S 67 -8.207 6.826 4.511 1.00 2.23 H new ATOM 0 HB3 GLU S 67 -7.594 8.425 4.880 1.00 2.23 H new ATOM 0 HG2 GLU S 67 -7.259 6.992 2.222 1.00 2.76 H new ATOM 0 HG3 GLU S 67 -8.451 8.232 2.560 1.00 2.76 H new TER 959 GLU S 67