USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=22 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 21 HIS : no HD1:sc= -1.33 K(o=-2.1,f=-8.1!) USER MOD Set 1.2: S 25 GLN : amide:sc= -0.475 K(o=-2.1,f=-3.3!) USER MOD Set 1.3: S 33 ASN : amide:sc= -0.27 K(o=-2.1,f=-5.8) USER MOD Set 2.1: S 1 MET N :NH3+ 170:sc= 0.631 (180deg=-0.123) USER MOD Set 2.2: S 5 THR OG1 : rot 173:sc= 0.692 USER MOD Set 2.3: S 65 THR OG1 : rot 180:sc= -0.447 USER MOD Single : S 1 MET CE :methyl -152:sc= -4.96! (180deg=-10.6!) USER MOD Single : S 3 GLN : amide:sc= -2.14 K(o=-2.1,f=-3!) USER MOD Single : S 8 GLN :FLIP amide:sc= -0.015 F(o=-1.1,f=-0.015) USER MOD Single : S 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : S 10 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.129) USER MOD Single : S 11 ASN : amide:sc= -0.0189 X(o=-0.019,f=0) USER MOD Single : S 17 LYS NZ :NH3+ 164:sc= -0.0743 (180deg=-0.411) USER MOD Single : S 19 ASN : amide:sc= -0.62 K(o=-0.62,f=-4!) USER MOD Single : S 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 28 LYS NZ :NH3+ -156:sc= -0.065 (180deg=-1.1) USER MOD Single : S 34 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0708) USER MOD Single : S 43 SER OG : rot -103:sc= 0.451 USER MOD Single : S 44 SER OG : rot -85:sc= 1.11 USER MOD Single : S 45 THR OG1 : rot 180:sc= 0 USER MOD Single : S 48 SER OG : rot 88:sc= 1.27 USER MOD Single : S 50 LYS NZ :NH3+ -107:sc= -2.25! (180deg=-4.54!) USER MOD Single : S 52 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.226) USER MOD Single : S 54 SER OG : rot 180:sc= 0 USER MOD Single : S 57 SER OG : rot 38:sc= 0.703 USER MOD Single : S 58 SER OG : rot -16:sc= 0.732 USER MOD Single : S 59 SER OG : rot 180:sc= 0 USER MOD Single : S 62 SER OG : rot -27:sc= 0.432 USER MOD Single : S 63 SER OG : rot 170:sc= -1.28 USER MOD Single : S 64 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET S 1 -8.962 1.329 3.638 1.00 1.42 N ATOM 2 CA MET S 1 -10.081 1.501 2.675 1.00 0.86 C ATOM 3 C MET S 1 -11.143 0.438 2.876 1.00 0.68 C ATOM 4 O MET S 1 -11.322 -0.073 3.982 1.00 0.80 O ATOM 5 CB MET S 1 -9.557 1.472 1.243 1.00 0.51 C ATOM 6 CG MET S 1 -10.197 2.512 0.332 1.00 0.32 C ATOM 7 SD MET S 1 -9.566 4.188 0.618 1.00 0.53 S ATOM 8 CE MET S 1 -10.370 4.659 2.148 1.00 1.15 C ATOM 0 H1 MET S 1 -8.176 1.957 3.373 1.00 1.42 H new ATOM 0 H2 MET S 1 -9.288 1.569 4.596 1.00 1.42 H new ATOM 0 H3 MET S 1 -8.637 0.341 3.620 1.00 1.42 H new ATOM 0 HA MET S 1 -10.541 2.472 2.859 1.00 0.86 H new ATOM 0 HB2 MET S 1 -8.479 1.630 1.258 1.00 0.51 H new ATOM 0 HB3 MET S 1 -9.728 0.481 0.823 1.00 0.51 H new ATOM 0 HG2 MET S 1 -10.020 2.235 -0.707 1.00 0.32 H new ATOM 0 HG3 MET S 1 -11.276 2.505 0.484 1.00 0.32 H new ATOM 0 HE1 MET S 1 -10.487 5.742 2.179 1.00 1.15 H new ATOM 0 HE2 MET S 1 -11.351 4.186 2.204 1.00 1.15 H new ATOM 0 HE3 MET S 1 -9.762 4.335 2.993 1.00 1.15 H new ATOM 20 N ASP S 2 -11.846 0.108 1.806 1.00 0.50 N ATOM 21 CA ASP S 2 -12.903 -0.878 1.880 1.00 0.55 C ATOM 22 C ASP S 2 -12.340 -2.278 1.660 1.00 0.36 C ATOM 23 O ASP S 2 -11.583 -2.780 2.487 1.00 0.43 O ATOM 24 CB ASP S 2 -13.993 -0.554 0.859 1.00 0.79 C ATOM 25 CG ASP S 2 -15.184 -1.484 0.976 1.00 1.28 C ATOM 26 OD1 ASP S 2 -15.822 -1.502 2.050 1.00 1.23 O ATOM 27 OD2 ASP S 2 -15.483 -2.189 -0.010 1.00 1.97 O ATOM 0 H ASP S 2 -11.702 0.509 0.879 1.00 0.50 H new ATOM 0 HA ASP S 2 -13.348 -0.849 2.875 1.00 0.55 H new ATOM 0 HB2 ASP S 2 -14.323 0.475 0.998 1.00 0.79 H new ATOM 0 HB3 ASP S 2 -13.578 -0.623 -0.147 1.00 0.79 H new ATOM 32 N GLN S 3 -12.693 -2.889 0.536 1.00 0.47 N ATOM 33 CA GLN S 3 -12.238 -4.233 0.210 1.00 0.32 C ATOM 34 C GLN S 3 -10.824 -4.219 -0.343 1.00 0.20 C ATOM 35 O GLN S 3 -10.155 -5.262 -0.406 1.00 0.16 O ATOM 36 CB GLN S 3 -13.200 -4.880 -0.794 1.00 0.41 C ATOM 37 CG GLN S 3 -12.806 -6.283 -1.225 1.00 1.00 C ATOM 38 CD GLN S 3 -11.852 -6.287 -2.405 1.00 1.06 C ATOM 39 OE1 GLN S 3 -11.886 -5.389 -3.248 1.00 1.31 O ATOM 40 NE2 GLN S 3 -10.997 -7.300 -2.472 1.00 1.80 N ATOM 0 H GLN S 3 -13.298 -2.470 -0.170 1.00 0.47 H new ATOM 0 HA GLN S 3 -12.228 -4.822 1.127 1.00 0.32 H new ATOM 0 HB2 GLN S 3 -14.196 -4.915 -0.354 1.00 0.41 H new ATOM 0 HB3 GLN S 3 -13.264 -4.246 -1.678 1.00 0.41 H new ATOM 0 HG2 GLN S 3 -12.341 -6.799 -0.385 1.00 1.00 H new ATOM 0 HG3 GLN S 3 -13.703 -6.844 -1.487 1.00 1.00 H new ATOM 0 HE21 GLN S 3 -11.004 -8.022 -1.751 1.00 1.80 H new ATOM 0 HE22 GLN S 3 -10.333 -7.357 -3.244 1.00 1.80 H new ATOM 49 N GLU S 4 -10.342 -3.043 -0.723 1.00 0.22 N ATOM 50 CA GLU S 4 -9.028 -2.987 -1.317 1.00 0.23 C ATOM 51 C GLU S 4 -7.940 -3.167 -0.289 1.00 0.21 C ATOM 52 O GLU S 4 -6.807 -3.469 -0.645 1.00 0.27 O ATOM 53 CB GLU S 4 -8.805 -1.702 -2.136 1.00 0.28 C ATOM 54 CG GLU S 4 -8.532 -0.446 -1.320 1.00 0.28 C ATOM 55 CD GLU S 4 -7.275 -0.529 -0.469 1.00 0.92 C ATOM 56 OE1 GLU S 4 -7.374 -0.342 0.761 1.00 1.37 O ATOM 57 OE2 GLU S 4 -6.196 -0.795 -1.032 1.00 1.34 O ATOM 0 H GLU S 4 -10.826 -2.149 -0.633 1.00 0.22 H new ATOM 0 HA GLU S 4 -8.973 -3.824 -2.013 1.00 0.23 H new ATOM 0 HB2 GLU S 4 -7.966 -1.864 -2.813 1.00 0.28 H new ATOM 0 HB3 GLU S 4 -9.685 -1.528 -2.755 1.00 0.28 H new ATOM 0 HG2 GLU S 4 -8.446 0.404 -1.997 1.00 0.28 H new ATOM 0 HG3 GLU S 4 -9.386 -0.252 -0.672 1.00 0.28 H new ATOM 64 N THR S 5 -8.249 -2.985 0.984 1.00 0.17 N ATOM 65 CA THR S 5 -7.228 -3.161 1.988 1.00 0.20 C ATOM 66 C THR S 5 -6.714 -4.586 1.919 1.00 0.20 C ATOM 67 O THR S 5 -5.551 -4.825 1.603 1.00 0.22 O ATOM 68 CB THR S 5 -7.763 -2.879 3.404 1.00 0.21 C ATOM 69 OG1 THR S 5 -8.262 -1.539 3.483 1.00 0.99 O ATOM 70 CG2 THR S 5 -6.672 -3.082 4.445 1.00 1.04 C ATOM 0 H THR S 5 -9.171 -2.724 1.334 1.00 0.17 H new ATOM 0 HA THR S 5 -6.426 -2.450 1.788 1.00 0.20 H new ATOM 0 HB THR S 5 -8.573 -3.579 3.608 1.00 0.21 H new ATOM 0 HG1 THR S 5 -8.708 -1.406 4.346 1.00 0.99 H new ATOM 0 HG21 THR S 5 -7.073 -2.877 5.437 1.00 1.04 H new ATOM 0 HG22 THR S 5 -6.316 -4.111 4.403 1.00 1.04 H new ATOM 0 HG23 THR S 5 -5.844 -2.403 4.241 1.00 1.04 H new ATOM 78 N ARG S 6 -7.594 -5.535 2.201 1.00 0.19 N ATOM 79 CA ARG S 6 -7.213 -6.933 2.146 1.00 0.20 C ATOM 80 C ARG S 6 -6.480 -7.286 0.858 1.00 0.17 C ATOM 81 O ARG S 6 -5.291 -7.607 0.900 1.00 0.17 O ATOM 82 CB ARG S 6 -8.435 -7.841 2.336 1.00 0.27 C ATOM 83 CG ARG S 6 -9.598 -7.533 1.409 1.00 0.82 C ATOM 84 CD ARG S 6 -10.832 -8.342 1.777 1.00 0.61 C ATOM 85 NE ARG S 6 -10.555 -9.775 1.817 1.00 0.94 N ATOM 86 CZ ARG S 6 -11.388 -10.675 2.335 1.00 1.24 C ATOM 87 NH1 ARG S 6 -12.542 -10.289 2.862 1.00 1.00 N ATOM 88 NH2 ARG S 6 -11.063 -11.960 2.328 1.00 1.95 N ATOM 0 H ARG S 6 -8.564 -5.364 2.467 1.00 0.19 H new ATOM 0 HA ARG S 6 -6.518 -7.102 2.968 1.00 0.20 H new ATOM 0 HB2 ARG S 6 -8.130 -8.876 2.184 1.00 0.27 H new ATOM 0 HB3 ARG S 6 -8.777 -7.758 3.368 1.00 0.27 H new ATOM 0 HG2 ARG S 6 -9.831 -6.469 1.457 1.00 0.82 H new ATOM 0 HG3 ARG S 6 -9.312 -7.751 0.380 1.00 0.82 H new ATOM 0 HD2 ARG S 6 -11.202 -8.017 2.750 1.00 0.61 H new ATOM 0 HD3 ARG S 6 -11.623 -8.146 1.053 1.00 0.61 H new ATOM 0 HE ARG S 6 -9.673 -10.105 1.426 1.00 0.94 H new ATOM 0 HH11 ARG S 6 -12.793 -9.300 2.871 1.00 1.00 H new ATOM 0 HH12 ARG S 6 -13.178 -10.981 3.258 1.00 1.00 H new ATOM 0 HH21 ARG S 6 -10.175 -12.259 1.926 1.00 1.95 H new ATOM 0 HH22 ARG S 6 -11.701 -12.650 2.725 1.00 1.95 H new ATOM 102 N ASP S 7 -7.137 -7.177 -0.297 1.00 0.17 N ATOM 103 CA ASP S 7 -6.510 -7.562 -1.563 1.00 0.18 C ATOM 104 C ASP S 7 -5.366 -6.657 -2.009 1.00 0.16 C ATOM 105 O ASP S 7 -4.285 -7.143 -2.339 1.00 0.16 O ATOM 106 CB ASP S 7 -7.574 -7.588 -2.653 1.00 0.24 C ATOM 107 CG ASP S 7 -7.684 -8.940 -3.328 1.00 0.73 C ATOM 108 OD1 ASP S 7 -6.831 -9.244 -4.189 1.00 1.06 O ATOM 109 OD2 ASP S 7 -8.622 -9.695 -2.997 1.00 1.30 O ATOM 0 H ASP S 7 -8.092 -6.830 -0.383 1.00 0.17 H new ATOM 0 HA ASP S 7 -6.069 -8.545 -1.395 1.00 0.18 H new ATOM 0 HB2 ASP S 7 -8.539 -7.323 -2.220 1.00 0.24 H new ATOM 0 HB3 ASP S 7 -7.341 -6.830 -3.401 1.00 0.24 H new ATOM 114 N GLN S 8 -5.594 -5.353 -2.021 1.00 0.17 N ATOM 115 CA GLN S 8 -4.576 -4.420 -2.496 1.00 0.18 C ATOM 116 C GLN S 8 -3.548 -4.075 -1.423 1.00 0.17 C ATOM 117 O GLN S 8 -2.366 -4.358 -1.589 1.00 0.17 O ATOM 118 CB GLN S 8 -5.226 -3.145 -3.032 1.00 0.19 C ATOM 119 CG GLN S 8 -6.300 -3.404 -4.078 1.00 0.31 C ATOM 120 CD GLN S 8 -5.760 -4.091 -5.319 1.00 0.49 C ATOM 121 OE1 GLN S 8 -4.501 -3.819 -5.652 1.00 1.34 O flip ATOM 122 NE2 GLN S 8 -6.467 -4.855 -5.974 1.00 1.25 N flip ATOM 0 H GLN S 8 -6.463 -4.917 -1.712 1.00 0.17 H new ATOM 0 HA GLN S 8 -4.042 -4.922 -3.303 1.00 0.18 H new ATOM 0 HB2 GLN S 8 -5.665 -2.594 -2.201 1.00 0.19 H new ATOM 0 HB3 GLN S 8 -4.455 -2.508 -3.465 1.00 0.19 H new ATOM 0 HG2 GLN S 8 -7.086 -4.020 -3.640 1.00 0.31 H new ATOM 0 HG3 GLN S 8 -6.759 -2.457 -4.363 1.00 0.31 H new ATOM 0 HE21 GLN S 8 -7.428 -5.036 -5.683 1.00 1.25 H new ATOM 0 HE22 GLN S 8 -6.093 -5.308 -6.808 1.00 1.25 H new ATOM 131 N MET S 9 -3.988 -3.460 -0.330 1.00 0.18 N ATOM 132 CA MET S 9 -3.062 -3.072 0.731 1.00 0.20 C ATOM 133 C MET S 9 -2.094 -4.202 1.084 1.00 0.19 C ATOM 134 O MET S 9 -0.893 -3.971 1.182 1.00 0.20 O ATOM 135 CB MET S 9 -3.802 -2.605 1.986 1.00 0.24 C ATOM 136 CG MET S 9 -2.879 -1.992 3.027 1.00 0.27 C ATOM 137 SD MET S 9 -1.919 -0.612 2.373 1.00 1.34 S ATOM 138 CE MET S 9 -0.620 -0.487 3.599 1.00 0.80 C ATOM 0 H MET S 9 -4.964 -3.222 -0.156 1.00 0.18 H new ATOM 0 HA MET S 9 -2.482 -2.235 0.342 1.00 0.20 H new ATOM 0 HB2 MET S 9 -4.559 -1.873 1.704 1.00 0.24 H new ATOM 0 HB3 MET S 9 -4.327 -3.452 2.428 1.00 0.24 H new ATOM 0 HG2 MET S 9 -3.471 -1.649 3.875 1.00 0.27 H new ATOM 0 HG3 MET S 9 -2.200 -2.758 3.401 1.00 0.27 H new ATOM 0 HE1 MET S 9 0.056 0.325 3.332 1.00 0.80 H new ATOM 0 HE2 MET S 9 -1.060 -0.286 4.576 1.00 0.80 H new ATOM 0 HE3 MET S 9 -0.064 -1.424 3.637 1.00 0.80 H new ATOM 148 N LYS S 10 -2.601 -5.420 1.276 1.00 0.19 N ATOM 149 CA LYS S 10 -1.734 -6.543 1.621 1.00 0.21 C ATOM 150 C LYS S 10 -0.817 -6.945 0.469 1.00 0.19 C ATOM 151 O LYS S 10 0.370 -7.197 0.674 1.00 0.21 O ATOM 152 CB LYS S 10 -2.579 -7.738 2.040 1.00 0.25 C ATOM 153 CG LYS S 10 -2.191 -8.322 3.387 1.00 1.11 C ATOM 154 CD LYS S 10 -3.361 -9.046 4.025 1.00 1.64 C ATOM 155 CE LYS S 10 -4.474 -8.078 4.396 1.00 2.24 C ATOM 156 NZ LYS S 10 -4.078 -7.178 5.514 1.00 3.19 N ATOM 0 H LYS S 10 -3.592 -5.651 1.200 1.00 0.19 H new ATOM 0 HA LYS S 10 -1.101 -6.221 2.448 1.00 0.21 H new ATOM 0 HB2 LYS S 10 -3.626 -7.437 2.073 1.00 0.25 H new ATOM 0 HB3 LYS S 10 -2.495 -8.515 1.280 1.00 0.25 H new ATOM 0 HG2 LYS S 10 -1.357 -9.012 3.261 1.00 1.11 H new ATOM 0 HG3 LYS S 10 -1.848 -7.525 4.047 1.00 1.11 H new ATOM 0 HD2 LYS S 10 -3.745 -9.798 3.336 1.00 1.64 H new ATOM 0 HD3 LYS S 10 -3.023 -9.573 4.917 1.00 1.64 H new ATOM 0 HE2 LYS S 10 -4.740 -7.479 3.525 1.00 2.24 H new ATOM 0 HE3 LYS S 10 -5.364 -8.640 4.680 1.00 2.24 H new ATOM 0 HZ1 LYS S 10 -4.920 -6.691 5.883 1.00 3.19 H new ATOM 0 HZ2 LYS S 10 -3.642 -7.739 6.273 1.00 3.19 H new ATOM 0 HZ3 LYS S 10 -3.395 -6.474 5.168 1.00 3.19 H new ATOM 170 N ASN S 11 -1.366 -7.005 -0.740 1.00 0.16 N ATOM 171 CA ASN S 11 -0.587 -7.409 -1.910 1.00 0.17 C ATOM 172 C ASN S 11 0.257 -6.265 -2.467 1.00 0.15 C ATOM 173 O ASN S 11 1.481 -6.363 -2.509 1.00 0.15 O ATOM 174 CB ASN S 11 -1.514 -7.955 -2.995 1.00 0.20 C ATOM 175 CG ASN S 11 -0.760 -8.702 -4.079 1.00 0.31 C ATOM 176 OD1 ASN S 11 -0.555 -9.912 -3.987 1.00 0.99 O ATOM 177 ND2 ASN S 11 -0.340 -7.981 -5.112 1.00 1.27 N ATOM 0 H ASN S 11 -2.341 -6.781 -0.937 1.00 0.16 H new ATOM 0 HA ASN S 11 0.100 -8.192 -1.588 1.00 0.17 H new ATOM 0 HB2 ASN S 11 -2.247 -8.622 -2.541 1.00 0.20 H new ATOM 0 HB3 ASN S 11 -2.068 -7.131 -3.444 1.00 0.20 H new ATOM 0 HD21 ASN S 11 0.175 -8.428 -5.870 1.00 1.27 H new ATOM 0 HD22 ASN S 11 -0.532 -6.980 -5.147 1.00 1.27 H new ATOM 184 N ALA S 12 -0.392 -5.190 -2.912 1.00 0.16 N ATOM 185 CA ALA S 12 0.325 -4.041 -3.457 1.00 0.17 C ATOM 186 C ALA S 12 1.509 -3.684 -2.574 1.00 0.15 C ATOM 187 O ALA S 12 2.641 -3.577 -3.048 1.00 0.16 O ATOM 188 CB ALA S 12 -0.609 -2.849 -3.604 1.00 0.20 C ATOM 0 H ALA S 12 -1.407 -5.092 -2.906 1.00 0.16 H new ATOM 0 HA ALA S 12 0.700 -4.307 -4.445 1.00 0.17 H new ATOM 0 HB1 ALA S 12 -0.057 -2.002 -4.012 1.00 0.20 H new ATOM 0 HB2 ALA S 12 -1.426 -3.108 -4.278 1.00 0.20 H new ATOM 0 HB3 ALA S 12 -1.014 -2.582 -2.628 1.00 0.20 H new ATOM 194 N ALA S 13 1.241 -3.495 -1.286 1.00 0.15 N ATOM 195 CA ALA S 13 2.304 -3.184 -0.341 1.00 0.15 C ATOM 196 C ALA S 13 3.380 -4.254 -0.433 1.00 0.13 C ATOM 197 O ALA S 13 4.559 -3.947 -0.601 1.00 0.12 O ATOM 198 CB ALA S 13 1.767 -3.089 1.077 1.00 0.18 C ATOM 0 H ALA S 13 0.308 -3.551 -0.878 1.00 0.15 H new ATOM 0 HA ALA S 13 2.731 -2.214 -0.595 1.00 0.15 H new ATOM 0 HB1 ALA S 13 2.583 -2.856 1.760 1.00 0.18 H new ATOM 0 HB2 ALA S 13 1.014 -2.302 1.129 1.00 0.18 H new ATOM 0 HB3 ALA S 13 1.317 -4.041 1.360 1.00 0.18 H new ATOM 204 N ALA S 14 2.959 -5.509 -0.283 1.00 0.14 N ATOM 205 CA ALA S 14 3.864 -6.649 -0.385 1.00 0.15 C ATOM 206 C ALA S 14 4.864 -6.499 -1.530 1.00 0.13 C ATOM 207 O ALA S 14 6.072 -6.600 -1.315 1.00 0.14 O ATOM 208 CB ALA S 14 3.074 -7.940 -0.549 1.00 0.17 C ATOM 0 H ALA S 14 1.990 -5.761 -0.089 1.00 0.14 H new ATOM 0 HA ALA S 14 4.435 -6.686 0.543 1.00 0.15 H new ATOM 0 HB1 ALA S 14 3.763 -8.781 -0.624 1.00 0.17 H new ATOM 0 HB2 ALA S 14 2.423 -8.080 0.314 1.00 0.17 H new ATOM 0 HB3 ALA S 14 2.470 -7.884 -1.455 1.00 0.17 H new ATOM 214 N GLU S 15 4.371 -6.258 -2.747 1.00 0.14 N ATOM 215 CA GLU S 15 5.227 -6.114 -3.923 1.00 0.14 C ATOM 216 C GLU S 15 6.075 -4.845 -3.892 1.00 0.12 C ATOM 217 O GLU S 15 7.082 -4.756 -4.594 1.00 0.13 O ATOM 218 CB GLU S 15 4.371 -6.127 -5.188 1.00 0.18 C ATOM 219 CG GLU S 15 3.770 -7.485 -5.487 1.00 0.31 C ATOM 220 CD GLU S 15 4.787 -8.476 -6.016 1.00 0.87 C ATOM 221 OE1 GLU S 15 5.406 -9.187 -5.196 1.00 1.13 O ATOM 222 OE2 GLU S 15 4.966 -8.542 -7.251 1.00 1.28 O ATOM 0 H GLU S 15 3.375 -6.158 -2.943 1.00 0.14 H new ATOM 0 HA GLU S 15 5.916 -6.959 -3.919 1.00 0.14 H new ATOM 0 HB2 GLU S 15 3.569 -5.397 -5.084 1.00 0.18 H new ATOM 0 HB3 GLU S 15 4.981 -5.812 -6.035 1.00 0.18 H new ATOM 0 HG2 GLU S 15 3.319 -7.885 -4.579 1.00 0.31 H new ATOM 0 HG3 GLU S 15 2.969 -7.369 -6.217 1.00 0.31 H new ATOM 229 N ALA S 16 5.684 -3.870 -3.076 1.00 0.11 N ATOM 230 CA ALA S 16 6.420 -2.611 -3.023 1.00 0.12 C ATOM 231 C ALA S 16 7.562 -2.746 -2.035 1.00 0.10 C ATOM 232 O ALA S 16 8.631 -2.157 -2.196 1.00 0.11 O ATOM 233 CB ALA S 16 5.503 -1.466 -2.623 1.00 0.14 C ATOM 0 H ALA S 16 4.878 -3.924 -2.454 1.00 0.11 H new ATOM 0 HA ALA S 16 6.819 -2.387 -4.012 1.00 0.12 H new ATOM 0 HB1 ALA S 16 6.073 -0.538 -2.590 1.00 0.14 H new ATOM 0 HB2 ALA S 16 4.699 -1.372 -3.353 1.00 0.14 H new ATOM 0 HB3 ALA S 16 5.079 -1.666 -1.639 1.00 0.14 H new ATOM 239 N LYS S 17 7.304 -3.539 -1.009 1.00 0.09 N ATOM 240 CA LYS S 17 8.283 -3.797 0.027 1.00 0.08 C ATOM 241 C LYS S 17 9.306 -4.815 -0.466 1.00 0.09 C ATOM 242 O LYS S 17 10.478 -4.770 -0.114 1.00 0.10 O ATOM 243 CB LYS S 17 7.604 -4.299 1.300 1.00 0.10 C ATOM 244 CG LYS S 17 6.888 -3.207 2.075 1.00 0.10 C ATOM 245 CD LYS S 17 7.876 -2.241 2.714 1.00 0.11 C ATOM 246 CE LYS S 17 7.164 -1.186 3.545 1.00 0.14 C ATOM 247 NZ LYS S 17 6.341 -1.793 4.627 1.00 1.35 N ATOM 0 H LYS S 17 6.414 -4.019 -0.873 1.00 0.09 H new ATOM 0 HA LYS S 17 8.796 -2.864 0.261 1.00 0.08 H new ATOM 0 HB2 LYS S 17 6.887 -5.077 1.037 1.00 0.10 H new ATOM 0 HB3 LYS S 17 8.353 -4.760 1.944 1.00 0.10 H new ATOM 0 HG2 LYS S 17 6.223 -2.660 1.406 1.00 0.10 H new ATOM 0 HG3 LYS S 17 6.264 -3.656 2.848 1.00 0.10 H new ATOM 0 HD2 LYS S 17 8.572 -2.794 3.345 1.00 0.11 H new ATOM 0 HD3 LYS S 17 8.467 -1.756 1.937 1.00 0.11 H new ATOM 0 HE2 LYS S 17 7.900 -0.512 3.983 1.00 0.14 H new ATOM 0 HE3 LYS S 17 6.526 -0.584 2.898 1.00 0.14 H new ATOM 0 HZ1 LYS S 17 6.095 -1.064 5.326 1.00 1.35 H new ATOM 0 HZ2 LYS S 17 5.470 -2.190 4.220 1.00 1.35 H new ATOM 0 HZ3 LYS S 17 6.882 -2.550 5.092 1.00 1.35 H new ATOM 261 N ASP S 18 8.850 -5.731 -1.295 1.00 0.09 N ATOM 262 CA ASP S 18 9.732 -6.749 -1.837 1.00 0.10 C ATOM 263 C ASP S 18 10.560 -6.168 -2.973 1.00 0.11 C ATOM 264 O ASP S 18 11.717 -6.514 -3.155 1.00 0.13 O ATOM 265 CB ASP S 18 8.925 -7.949 -2.335 1.00 0.11 C ATOM 266 CG ASP S 18 9.797 -8.998 -2.997 1.00 1.10 C ATOM 267 OD1 ASP S 18 9.918 -8.970 -4.240 1.00 2.14 O ATOM 268 OD2 ASP S 18 10.358 -9.847 -2.273 1.00 0.95 O ATOM 0 H ASP S 18 7.881 -5.794 -1.608 1.00 0.09 H new ATOM 0 HA ASP S 18 10.401 -7.087 -1.045 1.00 0.10 H new ATOM 0 HB2 ASP S 18 8.393 -8.399 -1.497 1.00 0.11 H new ATOM 0 HB3 ASP S 18 8.171 -7.607 -3.044 1.00 0.11 H new ATOM 273 N ASN S 19 9.994 -5.183 -3.646 1.00 0.11 N ATOM 274 CA ASN S 19 10.684 -4.606 -4.794 1.00 0.13 C ATOM 275 C ASN S 19 11.619 -3.482 -4.367 1.00 0.13 C ATOM 276 O ASN S 19 12.858 -3.624 -4.386 1.00 0.14 O ATOM 277 CB ASN S 19 9.672 -4.085 -5.820 1.00 0.14 C ATOM 278 CG ASN S 19 10.320 -3.704 -7.138 1.00 1.11 C ATOM 279 OD1 ASN S 19 11.471 -3.269 -7.177 1.00 2.00 O ATOM 280 ND2 ASN S 19 9.581 -3.868 -8.229 1.00 1.74 N ATOM 0 H ASN S 19 9.085 -4.773 -3.430 1.00 0.11 H new ATOM 0 HA ASN S 19 11.283 -5.393 -5.253 1.00 0.13 H new ATOM 0 HB2 ASN S 19 8.916 -4.849 -5.999 1.00 0.14 H new ATOM 0 HB3 ASN S 19 9.157 -3.217 -5.408 1.00 0.14 H new ATOM 0 HD21 ASN S 19 9.963 -3.630 -9.144 1.00 1.74 H new ATOM 0 HD22 ASN S 19 8.631 -4.232 -8.152 1.00 1.74 H new ATOM 287 N VAL S 20 11.019 -2.415 -3.860 1.00 0.12 N ATOM 288 CA VAL S 20 11.777 -1.252 -3.456 1.00 0.13 C ATOM 289 C VAL S 20 12.330 -1.391 -2.062 1.00 0.12 C ATOM 290 O VAL S 20 13.405 -0.881 -1.781 1.00 0.12 O ATOM 291 CB VAL S 20 10.946 0.037 -3.516 1.00 0.15 C ATOM 292 CG1 VAL S 20 11.863 1.239 -3.654 1.00 0.15 C ATOM 293 CG2 VAL S 20 9.948 -0.010 -4.656 1.00 0.19 C ATOM 0 H VAL S 20 10.012 -2.336 -3.721 1.00 0.12 H new ATOM 0 HA VAL S 20 12.598 -1.185 -4.170 1.00 0.13 H new ATOM 0 HB VAL S 20 10.383 0.128 -2.587 1.00 0.15 H new ATOM 0 HG11 VAL S 20 11.265 2.150 -3.696 1.00 0.15 H new ATOM 0 HG12 VAL S 20 12.534 1.285 -2.797 1.00 0.15 H new ATOM 0 HG13 VAL S 20 12.448 1.147 -4.569 1.00 0.15 H new ATOM 0 HG21 VAL S 20 9.373 0.916 -4.675 1.00 0.19 H new ATOM 0 HG22 VAL S 20 10.480 -0.126 -5.600 1.00 0.19 H new ATOM 0 HG23 VAL S 20 9.273 -0.854 -4.514 1.00 0.19 H new ATOM 297 N HIS S 21 11.638 -2.100 -1.182 1.00 0.11 N ATOM 298 CA HIS S 21 12.138 -2.220 0.167 1.00 0.11 C ATOM 299 C HIS S 21 13.176 -3.315 0.235 1.00 0.11 C ATOM 300 O HIS S 21 14.106 -3.216 1.031 1.00 0.12 O ATOM 301 CB HIS S 21 11.029 -2.459 1.185 1.00 0.12 C ATOM 302 CG HIS S 21 11.286 -1.822 2.516 1.00 0.16 C ATOM 303 ND1 HIS S 21 10.965 -2.425 3.714 1.00 1.17 N ATOM 304 CD2 HIS S 21 11.826 -0.622 2.835 1.00 1.00 C ATOM 305 CE1 HIS S 21 11.295 -1.624 4.711 1.00 0.89 C ATOM 306 NE2 HIS S 21 11.819 -0.524 4.205 1.00 0.52 N ATOM 0 H HIS S 21 10.760 -2.583 -1.373 1.00 0.11 H new ATOM 0 HA HIS S 21 12.599 -1.268 0.431 1.00 0.11 H new ATOM 0 HB2 HIS S 21 10.091 -2.076 0.784 1.00 0.12 H new ATOM 0 HB3 HIS S 21 10.901 -3.532 1.324 1.00 0.12 H new ATOM 0 HD2 HIS S 21 12.194 0.120 2.141 1.00 1.00 H new ATOM 0 HE1 HIS S 21 11.159 -1.834 5.762 1.00 0.89 H new ATOM 0 HE2 HIS S 21 12.163 0.271 4.744 1.00 0.52 H new ATOM 315 N ASP S 22 13.050 -4.372 -0.588 1.00 0.12 N ATOM 316 CA ASP S 22 14.065 -5.393 -0.538 1.00 0.14 C ATOM 317 C ASP S 22 15.395 -4.722 -0.784 1.00 0.14 C ATOM 318 O ASP S 22 16.274 -4.767 0.080 1.00 0.15 O ATOM 319 CB ASP S 22 13.815 -6.497 -1.550 1.00 0.16 C ATOM 320 CG ASP S 22 14.827 -7.622 -1.443 1.00 0.19 C ATOM 321 OD1 ASP S 22 14.538 -8.614 -0.742 1.00 0.26 O ATOM 322 OD2 ASP S 22 15.907 -7.511 -2.059 1.00 0.24 O ATOM 0 H ASP S 22 12.293 -4.523 -1.255 1.00 0.12 H new ATOM 0 HA ASP S 22 14.052 -5.875 0.440 1.00 0.14 H new ATOM 0 HB2 ASP S 22 12.812 -6.899 -1.404 1.00 0.16 H new ATOM 0 HB3 ASP S 22 13.847 -6.078 -2.556 1.00 0.16 H new ATOM 327 N LYS S 23 15.573 -4.086 -1.953 1.00 0.14 N ATOM 328 CA LYS S 23 16.810 -3.362 -2.204 1.00 0.16 C ATOM 329 C LYS S 23 17.130 -2.327 -1.132 1.00 0.12 C ATOM 330 O LYS S 23 18.279 -2.220 -0.708 1.00 0.14 O ATOM 331 CB LYS S 23 16.715 -2.658 -3.558 1.00 0.20 C ATOM 332 CG LYS S 23 15.521 -1.716 -3.659 1.00 0.28 C ATOM 333 CD LYS S 23 15.336 -1.193 -5.075 1.00 0.71 C ATOM 334 CE LYS S 23 16.242 -0.005 -5.353 1.00 0.31 C ATOM 335 NZ LYS S 23 16.128 0.463 -6.761 1.00 0.74 N ATOM 0 H LYS S 23 14.893 -4.062 -2.713 1.00 0.14 H new ATOM 0 HA LYS S 23 17.614 -4.097 -2.193 1.00 0.16 H new ATOM 0 HB2 LYS S 23 17.631 -2.094 -3.733 1.00 0.20 H new ATOM 0 HB3 LYS S 23 16.647 -3.407 -4.347 1.00 0.20 H new ATOM 0 HG2 LYS S 23 14.618 -2.238 -3.343 1.00 0.28 H new ATOM 0 HG3 LYS S 23 15.660 -0.878 -2.977 1.00 0.28 H new ATOM 0 HD2 LYS S 23 15.549 -1.989 -5.789 1.00 0.71 H new ATOM 0 HD3 LYS S 23 14.296 -0.901 -5.223 1.00 0.71 H new ATOM 0 HE2 LYS S 23 15.987 0.812 -4.677 1.00 0.31 H new ATOM 0 HE3 LYS S 23 17.276 -0.280 -5.145 1.00 0.31 H new ATOM 0 HZ1 LYS S 23 16.762 1.274 -6.910 1.00 0.74 H new ATOM 0 HZ2 LYS S 23 16.395 -0.308 -7.406 1.00 0.74 H new ATOM 0 HZ3 LYS S 23 15.147 0.750 -6.953 1.00 0.74 H new ATOM 349 N ILE S 24 16.134 -1.560 -0.689 1.00 0.09 N ATOM 350 CA ILE S 24 16.383 -0.518 0.295 1.00 0.08 C ATOM 351 C ILE S 24 16.931 -1.055 1.615 1.00 0.09 C ATOM 352 O ILE S 24 18.078 -0.781 1.950 1.00 0.10 O ATOM 353 CB ILE S 24 15.107 0.302 0.578 1.00 0.09 C ATOM 354 CG1 ILE S 24 14.754 1.197 -0.613 1.00 0.09 C ATOM 355 CG2 ILE S 24 15.296 1.148 1.811 1.00 0.12 C ATOM 356 CD1 ILE S 24 13.389 1.860 -0.502 1.00 0.11 C ATOM 0 H ILE S 24 15.164 -1.641 -0.993 1.00 0.09 H new ATOM 0 HA ILE S 24 17.146 0.122 -0.148 1.00 0.08 H new ATOM 0 HB ILE S 24 14.286 -0.397 0.741 1.00 0.09 H new ATOM 0 HG12 ILE S 24 15.516 1.970 -0.712 1.00 0.09 H new ATOM 0 HG13 ILE S 24 14.784 0.601 -1.525 1.00 0.09 H new ATOM 0 HG21 ILE S 24 14.389 1.722 2.001 1.00 0.12 H new ATOM 0 HG22 ILE S 24 15.503 0.504 2.666 1.00 0.12 H new ATOM 0 HG23 ILE S 24 16.132 1.830 1.659 1.00 0.12 H new ATOM 0 HD11 ILE S 24 13.212 2.477 -1.383 1.00 0.11 H new ATOM 0 HD12 ILE S 24 12.617 1.094 -0.434 1.00 0.11 H new ATOM 0 HD13 ILE S 24 13.359 2.485 0.391 1.00 0.11 H new ATOM 363 N GLN S 25 16.126 -1.824 2.355 1.00 0.10 N ATOM 364 CA GLN S 25 16.574 -2.363 3.642 1.00 0.13 C ATOM 365 C GLN S 25 18.053 -2.713 3.561 1.00 0.14 C ATOM 366 O GLN S 25 18.872 -2.269 4.366 1.00 0.15 O ATOM 367 CB GLN S 25 15.770 -3.614 4.020 1.00 0.14 C ATOM 368 CG GLN S 25 14.261 -3.417 3.998 1.00 0.14 C ATOM 369 CD GLN S 25 13.555 -4.234 5.064 1.00 0.34 C ATOM 370 OE1 GLN S 25 14.110 -4.495 6.131 1.00 1.19 O ATOM 371 NE2 GLN S 25 12.324 -4.644 4.779 1.00 1.09 N ATOM 0 H GLN S 25 15.176 -2.084 2.090 1.00 0.10 H new ATOM 0 HA GLN S 25 16.415 -1.605 4.409 1.00 0.13 H new ATOM 0 HB2 GLN S 25 16.030 -4.420 3.334 1.00 0.14 H new ATOM 0 HB3 GLN S 25 16.068 -3.936 5.018 1.00 0.14 H new ATOM 0 HG2 GLN S 25 14.033 -2.361 4.143 1.00 0.14 H new ATOM 0 HG3 GLN S 25 13.875 -3.694 3.017 1.00 0.14 H new ATOM 0 HE21 GLN S 25 11.902 -4.405 3.882 1.00 1.09 H new ATOM 0 HE22 GLN S 25 11.801 -5.198 5.457 1.00 1.09 H new ATOM 380 N GLU S 26 18.357 -3.528 2.579 1.00 0.14 N ATOM 381 CA GLU S 26 19.729 -3.933 2.335 1.00 0.16 C ATOM 382 C GLU S 26 20.652 -2.709 2.179 1.00 0.15 C ATOM 383 O GLU S 26 21.547 -2.488 2.995 1.00 0.17 O ATOM 384 CB GLU S 26 19.807 -4.806 1.080 1.00 0.17 C ATOM 385 CG GLU S 26 21.223 -5.216 0.707 1.00 0.71 C ATOM 386 CD GLU S 26 21.272 -6.064 -0.549 1.00 1.33 C ATOM 387 OE1 GLU S 26 21.346 -7.305 -0.425 1.00 1.09 O ATOM 388 OE2 GLU S 26 21.235 -5.487 -1.657 1.00 2.39 O ATOM 0 H GLU S 26 17.675 -3.926 1.933 1.00 0.14 H new ATOM 0 HA GLU S 26 20.067 -4.509 3.197 1.00 0.16 H new ATOM 0 HB2 GLU S 26 19.207 -5.703 1.234 1.00 0.17 H new ATOM 0 HB3 GLU S 26 19.363 -4.266 0.244 1.00 0.17 H new ATOM 0 HG2 GLU S 26 21.830 -4.322 0.562 1.00 0.71 H new ATOM 0 HG3 GLU S 26 21.666 -5.771 1.534 1.00 0.71 H new ATOM 395 N LEU S 27 20.424 -1.926 1.125 1.00 0.14 N ATOM 396 CA LEU S 27 21.246 -0.743 0.816 1.00 0.14 C ATOM 397 C LEU S 27 20.749 0.606 1.370 1.00 0.12 C ATOM 398 O LEU S 27 21.429 1.274 2.149 1.00 0.13 O ATOM 399 CB LEU S 27 21.337 -0.598 -0.697 1.00 0.15 C ATOM 400 CG LEU S 27 21.695 -1.873 -1.457 1.00 0.20 C ATOM 401 CD1 LEU S 27 21.335 -1.723 -2.924 1.00 0.47 C ATOM 402 CD2 LEU S 27 23.174 -2.192 -1.296 1.00 0.61 C ATOM 0 H LEU S 27 19.668 -2.088 0.460 1.00 0.14 H new ATOM 0 HA LEU S 27 22.199 -0.938 1.309 1.00 0.14 H new ATOM 0 HB2 LEU S 27 20.380 -0.231 -1.068 1.00 0.15 H new ATOM 0 HB3 LEU S 27 22.082 0.164 -0.928 1.00 0.15 H new ATOM 0 HG LEU S 27 21.122 -2.702 -1.042 1.00 0.20 H new ATOM 0 HD11 LEU S 27 21.594 -2.637 -3.458 1.00 0.47 H new ATOM 0 HD12 LEU S 27 20.265 -1.538 -3.019 1.00 0.47 H new ATOM 0 HD13 LEU S 27 21.887 -0.885 -3.350 1.00 0.47 H new ATOM 0 HD21 LEU S 27 23.411 -3.104 -1.844 1.00 0.61 H new ATOM 0 HD22 LEU S 27 23.769 -1.367 -1.689 1.00 0.61 H new ATOM 0 HD23 LEU S 27 23.403 -2.334 -0.240 1.00 0.61 H new ATOM 414 N LYS S 28 19.547 0.972 0.938 1.00 0.11 N ATOM 415 CA LYS S 28 18.917 2.280 1.194 1.00 0.11 C ATOM 416 C LYS S 28 18.212 2.463 2.542 1.00 0.12 C ATOM 417 O LYS S 28 17.763 3.571 2.834 1.00 0.14 O ATOM 418 CB LYS S 28 17.910 2.574 0.093 1.00 0.12 C ATOM 419 CG LYS S 28 18.501 2.583 -1.301 1.00 0.14 C ATOM 420 CD LYS S 28 18.322 1.237 -1.976 1.00 0.13 C ATOM 421 CE LYS S 28 18.860 1.248 -3.398 1.00 0.21 C ATOM 422 NZ LYS S 28 18.234 2.320 -4.220 1.00 1.31 N ATOM 0 H LYS S 28 18.958 0.353 0.381 1.00 0.11 H new ATOM 0 HA LYS S 28 19.757 2.974 1.216 1.00 0.11 H new ATOM 0 HB2 LYS S 28 17.115 1.829 0.134 1.00 0.12 H new ATOM 0 HB3 LYS S 28 17.449 3.543 0.287 1.00 0.12 H new ATOM 0 HG2 LYS S 28 18.022 3.360 -1.898 1.00 0.14 H new ATOM 0 HG3 LYS S 28 19.561 2.829 -1.249 1.00 0.14 H new ATOM 0 HD2 LYS S 28 18.835 0.468 -1.398 1.00 0.13 H new ATOM 0 HD3 LYS S 28 17.264 0.973 -1.989 1.00 0.13 H new ATOM 0 HE2 LYS S 28 19.940 1.391 -3.376 1.00 0.21 H new ATOM 0 HE3 LYS S 28 18.676 0.280 -3.863 1.00 0.21 H new ATOM 0 HZ1 LYS S 28 18.293 2.065 -5.226 1.00 1.31 H new ATOM 0 HZ2 LYS S 28 17.236 2.428 -3.948 1.00 1.31 H new ATOM 0 HZ3 LYS S 28 18.735 3.217 -4.060 1.00 1.31 H new ATOM 436 N ASP S 29 18.069 1.405 3.326 1.00 0.12 N ATOM 437 CA ASP S 29 17.294 1.448 4.578 1.00 0.14 C ATOM 438 C ASP S 29 17.355 2.779 5.347 1.00 0.17 C ATOM 439 O ASP S 29 16.462 3.045 6.152 1.00 0.19 O ATOM 440 CB ASP S 29 17.766 0.332 5.507 1.00 0.16 C ATOM 441 CG ASP S 29 16.913 0.216 6.754 1.00 1.17 C ATOM 442 OD1 ASP S 29 15.887 -0.495 6.707 1.00 2.17 O ATOM 443 OD2 ASP S 29 17.271 0.834 7.778 1.00 1.10 O ATOM 0 H ASP S 29 18.480 0.494 3.123 1.00 0.12 H new ATOM 0 HA ASP S 29 16.256 1.323 4.271 1.00 0.14 H new ATOM 0 HB2 ASP S 29 17.748 -0.616 4.969 1.00 0.16 H new ATOM 0 HB3 ASP S 29 18.801 0.516 5.795 1.00 0.16 H new ATOM 448 N ASP S 30 18.364 3.616 5.130 1.00 0.18 N ATOM 449 CA ASP S 30 18.412 4.886 5.856 1.00 0.21 C ATOM 450 C ASP S 30 17.652 5.997 5.109 1.00 0.22 C ATOM 451 O ASP S 30 16.560 6.404 5.505 1.00 0.23 O ATOM 452 CB ASP S 30 19.865 5.314 6.076 1.00 0.23 C ATOM 453 CG ASP S 30 20.674 4.258 6.805 1.00 1.12 C ATOM 454 OD1 ASP S 30 20.890 4.414 8.026 1.00 1.04 O ATOM 455 OD2 ASP S 30 21.089 3.275 6.157 1.00 2.14 O ATOM 0 H ASP S 30 19.135 3.451 4.483 1.00 0.18 H new ATOM 0 HA ASP S 30 17.926 4.732 6.819 1.00 0.21 H new ATOM 0 HB2 ASP S 30 20.329 5.523 5.112 1.00 0.23 H new ATOM 0 HB3 ASP S 30 19.885 6.242 6.647 1.00 0.23 H new ATOM 460 N VAL S 31 18.261 6.466 4.021 1.00 0.21 N ATOM 461 CA VAL S 31 17.676 7.533 3.189 1.00 0.23 C ATOM 462 C VAL S 31 16.777 7.020 2.059 1.00 0.21 C ATOM 463 O VAL S 31 15.601 7.373 1.975 1.00 0.23 O ATOM 464 CB VAL S 31 18.787 8.406 2.570 1.00 0.24 C ATOM 465 CG1 VAL S 31 19.284 9.429 3.579 1.00 1.32 C ATOM 466 CG2 VAL S 31 19.940 7.539 2.074 1.00 1.26 C ATOM 0 H VAL S 31 19.163 6.126 3.689 1.00 0.21 H new ATOM 0 HA VAL S 31 17.050 8.114 3.866 1.00 0.23 H new ATOM 0 HB VAL S 31 18.369 8.939 1.716 1.00 0.24 H new ATOM 0 HG11 VAL S 31 20.067 10.036 3.126 1.00 1.32 H new ATOM 0 HG12 VAL S 31 18.457 10.071 3.883 1.00 1.32 H new ATOM 0 HG13 VAL S 31 19.684 8.914 4.452 1.00 1.32 H new ATOM 0 HG21 VAL S 31 20.713 8.174 1.641 1.00 1.26 H new ATOM 0 HG22 VAL S 31 20.358 6.977 2.909 1.00 1.26 H new ATOM 0 HG23 VAL S 31 19.574 6.845 1.317 1.00 1.26 H new ATOM 470 N GLY S 32 17.354 6.196 1.201 1.00 0.19 N ATOM 471 CA GLY S 32 16.620 5.655 0.065 1.00 0.18 C ATOM 472 C GLY S 32 15.309 4.994 0.467 1.00 0.17 C ATOM 473 O GLY S 32 14.446 4.743 -0.374 1.00 0.18 O ATOM 0 H GLY S 32 18.324 5.887 1.267 1.00 0.19 H new ATOM 0 HA2 GLY S 32 16.414 6.457 -0.643 1.00 0.18 H new ATOM 0 HA3 GLY S 32 17.245 4.926 -0.451 1.00 0.18 H new ATOM 477 N ASN S 33 15.174 4.708 1.761 1.00 0.18 N ATOM 478 CA ASN S 33 13.975 4.069 2.312 1.00 0.19 C ATOM 479 C ASN S 33 12.684 4.792 1.947 1.00 0.23 C ATOM 480 O ASN S 33 11.597 4.323 2.286 1.00 0.26 O ATOM 481 CB ASN S 33 14.084 3.967 3.833 1.00 0.23 C ATOM 482 CG ASN S 33 12.998 3.095 4.435 1.00 1.14 C ATOM 483 OD1 ASN S 33 12.505 2.168 3.794 1.00 2.05 O ATOM 484 ND2 ASN S 33 12.620 3.391 5.673 1.00 1.79 N ATOM 0 H ASN S 33 15.890 4.911 2.458 1.00 0.18 H new ATOM 0 HA ASN S 33 13.926 3.076 1.865 1.00 0.19 H new ATOM 0 HB2 ASN S 33 15.060 3.561 4.098 1.00 0.23 H new ATOM 0 HB3 ASN S 33 14.026 4.966 4.266 1.00 0.23 H new ATOM 0 HD21 ASN S 33 11.893 2.840 6.130 1.00 1.79 H new ATOM 0 HD22 ASN S 33 13.057 4.169 6.167 1.00 1.79 H new ATOM 491 N LYS S 34 12.781 5.919 1.261 1.00 0.25 N ATOM 492 CA LYS S 34 11.586 6.655 0.890 1.00 0.30 C ATOM 493 C LYS S 34 10.982 6.102 -0.396 1.00 0.28 C ATOM 494 O LYS S 34 9.766 6.120 -0.578 1.00 0.43 O ATOM 495 CB LYS S 34 11.893 8.144 0.735 1.00 0.35 C ATOM 496 CG LYS S 34 10.831 9.055 1.334 1.00 0.71 C ATOM 497 CD LYS S 34 9.478 8.866 0.669 1.00 0.43 C ATOM 498 CE LYS S 34 8.384 9.620 1.405 1.00 0.74 C ATOM 499 NZ LYS S 34 8.672 11.079 1.491 1.00 1.04 N ATOM 0 H LYS S 34 13.659 6.338 0.955 1.00 0.25 H new ATOM 0 HA LYS S 34 10.857 6.533 1.691 1.00 0.30 H new ATOM 0 HB2 LYS S 34 12.851 8.359 1.207 1.00 0.35 H new ATOM 0 HB3 LYS S 34 12.001 8.375 -0.325 1.00 0.35 H new ATOM 0 HG2 LYS S 34 10.741 8.854 2.402 1.00 0.71 H new ATOM 0 HG3 LYS S 34 11.144 10.094 1.230 1.00 0.71 H new ATOM 0 HD2 LYS S 34 9.528 9.212 -0.364 1.00 0.43 H new ATOM 0 HD3 LYS S 34 9.232 7.805 0.638 1.00 0.43 H new ATOM 0 HE2 LYS S 34 7.433 9.468 0.895 1.00 0.74 H new ATOM 0 HE3 LYS S 34 8.276 9.212 2.410 1.00 0.74 H new ATOM 0 HZ1 LYS S 34 7.856 11.570 1.909 1.00 1.04 H new ATOM 0 HZ2 LYS S 34 9.511 11.233 2.086 1.00 1.04 H new ATOM 0 HZ3 LYS S 34 8.850 11.454 0.538 1.00 1.04 H new ATOM 513 N ALA S 35 11.837 5.611 -1.282 1.00 0.19 N ATOM 514 CA ALA S 35 11.394 5.054 -2.554 1.00 0.19 C ATOM 515 C ALA S 35 10.319 3.978 -2.376 1.00 0.16 C ATOM 516 O ALA S 35 9.441 3.832 -3.226 1.00 0.18 O ATOM 517 CB ALA S 35 12.585 4.500 -3.319 1.00 0.24 C ATOM 0 H ALA S 35 12.847 5.587 -1.143 1.00 0.19 H new ATOM 0 HA ALA S 35 10.939 5.862 -3.127 1.00 0.19 H new ATOM 0 HB1 ALA S 35 12.247 4.085 -4.269 1.00 0.24 H new ATOM 0 HB2 ALA S 35 13.301 5.300 -3.507 1.00 0.24 H new ATOM 0 HB3 ALA S 35 13.063 3.717 -2.731 1.00 0.24 H new ATOM 523 N ALA S 36 10.382 3.224 -1.276 1.00 0.12 N ATOM 524 CA ALA S 36 9.401 2.168 -1.018 1.00 0.13 C ATOM 525 C ALA S 36 8.121 2.764 -0.436 1.00 0.21 C ATOM 526 O ALA S 36 7.033 2.190 -0.552 1.00 0.59 O ATOM 527 CB ALA S 36 9.978 1.107 -0.083 1.00 0.20 C ATOM 0 H ALA S 36 11.096 3.324 -0.555 1.00 0.12 H new ATOM 0 HA ALA S 36 9.158 1.685 -1.965 1.00 0.13 H new ATOM 0 HB1 ALA S 36 9.231 0.333 0.094 1.00 0.20 H new ATOM 0 HB2 ALA S 36 10.861 0.661 -0.540 1.00 0.20 H new ATOM 0 HB3 ALA S 36 10.254 1.569 0.865 1.00 0.20 H new ATOM 533 N GLU S 37 8.264 3.949 0.152 1.00 0.32 N ATOM 534 CA GLU S 37 7.144 4.635 0.777 1.00 0.32 C ATOM 535 C GLU S 37 6.373 5.410 -0.277 1.00 0.23 C ATOM 536 O GLU S 37 5.173 5.651 -0.141 1.00 0.21 O ATOM 537 CB GLU S 37 7.636 5.580 1.875 1.00 0.42 C ATOM 538 CG GLU S 37 8.459 4.892 2.952 1.00 0.46 C ATOM 539 CD GLU S 37 8.870 5.836 4.064 1.00 1.23 C ATOM 540 OE1 GLU S 37 10.025 6.314 4.041 1.00 2.24 O ATOM 541 OE2 GLU S 37 8.038 6.101 4.957 1.00 1.13 O ATOM 0 H GLU S 37 9.149 4.453 0.207 1.00 0.32 H new ATOM 0 HA GLU S 37 6.486 3.896 1.234 1.00 0.32 H new ATOM 0 HB2 GLU S 37 8.236 6.369 1.421 1.00 0.42 H new ATOM 0 HB3 GLU S 37 6.776 6.061 2.340 1.00 0.42 H new ATOM 0 HG2 GLU S 37 7.883 4.069 3.374 1.00 0.46 H new ATOM 0 HG3 GLU S 37 9.351 4.458 2.501 1.00 0.46 H new ATOM 548 N VAL S 38 7.080 5.795 -1.335 1.00 0.25 N ATOM 549 CA VAL S 38 6.474 6.524 -2.433 1.00 0.25 C ATOM 550 C VAL S 38 5.652 5.568 -3.281 1.00 0.21 C ATOM 551 O VAL S 38 4.527 5.876 -3.675 1.00 0.18 O ATOM 552 CB VAL S 38 7.542 7.203 -3.313 1.00 0.36 C ATOM 553 CG1 VAL S 38 6.893 7.946 -4.470 1.00 0.39 C ATOM 554 CG2 VAL S 38 8.395 8.146 -2.478 1.00 0.45 C ATOM 0 H VAL S 38 8.077 5.611 -1.451 1.00 0.25 H new ATOM 0 HA VAL S 38 5.834 7.301 -2.015 1.00 0.25 H new ATOM 0 HB VAL S 38 8.189 6.430 -3.728 1.00 0.36 H new ATOM 0 HG11 VAL S 38 7.665 8.418 -5.078 1.00 0.39 H new ATOM 0 HG12 VAL S 38 6.328 7.243 -5.082 1.00 0.39 H new ATOM 0 HG13 VAL S 38 6.221 8.710 -4.080 1.00 0.39 H new ATOM 0 HG21 VAL S 38 9.144 8.618 -3.114 1.00 0.45 H new ATOM 0 HG22 VAL S 38 7.761 8.913 -2.034 1.00 0.45 H new ATOM 0 HG23 VAL S 38 8.892 7.584 -1.687 1.00 0.45 H new ATOM 558 N ARG S 39 6.234 4.404 -3.565 1.00 0.25 N ATOM 559 CA ARG S 39 5.555 3.381 -4.344 1.00 0.30 C ATOM 560 C ARG S 39 4.176 3.102 -3.760 1.00 0.31 C ATOM 561 O ARG S 39 3.176 3.092 -4.480 1.00 0.37 O ATOM 562 CB ARG S 39 6.380 2.089 -4.366 1.00 0.41 C ATOM 563 CG ARG S 39 6.061 1.167 -5.536 1.00 0.53 C ATOM 564 CD ARG S 39 4.680 0.540 -5.404 1.00 0.36 C ATOM 565 NE ARG S 39 4.480 -0.548 -6.357 1.00 0.63 N ATOM 566 CZ ARG S 39 3.359 -1.257 -6.442 1.00 0.88 C ATOM 567 NH1 ARG S 39 2.336 -0.986 -5.642 1.00 1.02 N ATOM 568 NH2 ARG S 39 3.258 -2.236 -7.331 1.00 1.24 N ATOM 0 H ARG S 39 7.175 4.150 -3.265 1.00 0.25 H new ATOM 0 HA ARG S 39 5.442 3.745 -5.365 1.00 0.30 H new ATOM 0 HB2 ARG S 39 7.439 2.347 -4.399 1.00 0.41 H new ATOM 0 HB3 ARG S 39 6.213 1.548 -3.435 1.00 0.41 H new ATOM 0 HG2 ARG S 39 6.117 1.730 -6.468 1.00 0.53 H new ATOM 0 HG3 ARG S 39 6.813 0.380 -5.594 1.00 0.53 H new ATOM 0 HD2 ARG S 39 4.549 0.162 -4.390 1.00 0.36 H new ATOM 0 HD3 ARG S 39 3.918 1.304 -5.561 1.00 0.36 H new ATOM 0 HE ARG S 39 5.244 -0.777 -6.993 1.00 0.63 H new ATOM 0 HH11 ARG S 39 2.408 -0.232 -4.959 1.00 1.02 H new ATOM 0 HH12 ARG S 39 1.477 -1.532 -5.710 1.00 1.02 H new ATOM 0 HH21 ARG S 39 4.041 -2.445 -7.950 1.00 1.24 H new ATOM 0 HH22 ARG S 39 2.397 -2.780 -7.395 1.00 1.24 H new ATOM 582 N ASP S 40 4.122 2.888 -2.447 1.00 0.31 N ATOM 583 CA ASP S 40 2.860 2.605 -1.778 1.00 0.37 C ATOM 584 C ASP S 40 1.971 3.847 -1.725 1.00 0.32 C ATOM 585 O ASP S 40 0.752 3.743 -1.580 1.00 0.39 O ATOM 586 CB ASP S 40 3.126 2.092 -0.361 1.00 0.46 C ATOM 587 CG ASP S 40 1.849 1.817 0.408 1.00 0.57 C ATOM 588 OD1 ASP S 40 1.344 2.747 1.072 1.00 0.54 O ATOM 589 OD2 ASP S 40 1.353 0.673 0.346 1.00 0.71 O ATOM 0 H ASP S 40 4.934 2.906 -1.830 1.00 0.31 H new ATOM 0 HA ASP S 40 2.337 1.839 -2.350 1.00 0.37 H new ATOM 0 HB2 ASP S 40 3.718 1.178 -0.414 1.00 0.46 H new ATOM 0 HB3 ASP S 40 3.722 2.826 0.182 1.00 0.46 H new ATOM 594 N ALA S 41 2.586 5.022 -1.847 1.00 0.24 N ATOM 595 CA ALA S 41 1.851 6.282 -1.799 1.00 0.24 C ATOM 596 C ALA S 41 0.924 6.446 -3.002 1.00 0.25 C ATOM 597 O ALA S 41 -0.282 6.627 -2.844 1.00 0.28 O ATOM 598 CB ALA S 41 2.820 7.451 -1.710 1.00 0.26 C ATOM 0 H ALA S 41 3.592 5.126 -1.980 1.00 0.24 H new ATOM 0 HA ALA S 41 1.226 6.267 -0.906 1.00 0.24 H new ATOM 0 HB1 ALA S 41 2.260 8.386 -1.675 1.00 0.26 H new ATOM 0 HB2 ALA S 41 3.424 7.355 -0.807 1.00 0.26 H new ATOM 0 HB3 ALA S 41 3.471 7.451 -2.584 1.00 0.26 H new ATOM 604 N VAL S 42 1.491 6.392 -4.203 1.00 0.25 N ATOM 605 CA VAL S 42 0.705 6.533 -5.426 1.00 0.29 C ATOM 606 C VAL S 42 -0.409 5.495 -5.483 1.00 0.29 C ATOM 607 O VAL S 42 -1.560 5.810 -5.796 1.00 0.29 O ATOM 608 CB VAL S 42 1.584 6.390 -6.680 1.00 0.34 C ATOM 609 CG1 VAL S 42 2.339 7.681 -6.950 1.00 0.36 C ATOM 610 CG2 VAL S 42 2.550 5.223 -6.533 1.00 0.35 C ATOM 0 H VAL S 42 2.490 6.252 -4.357 1.00 0.25 H new ATOM 0 HA VAL S 42 0.271 7.533 -5.408 1.00 0.29 H new ATOM 0 HB VAL S 42 0.935 6.186 -7.531 1.00 0.34 H new ATOM 0 HG11 VAL S 42 2.956 7.562 -7.841 1.00 0.36 H new ATOM 0 HG12 VAL S 42 1.628 8.492 -7.107 1.00 0.36 H new ATOM 0 HG13 VAL S 42 2.975 7.916 -6.097 1.00 0.36 H new ATOM 0 HG21 VAL S 42 3.161 5.141 -7.432 1.00 0.35 H new ATOM 0 HG22 VAL S 42 3.194 5.391 -5.670 1.00 0.35 H new ATOM 0 HG23 VAL S 42 1.987 4.300 -6.392 1.00 0.35 H new ATOM 614 N SER S 43 -0.048 4.258 -5.178 1.00 0.30 N ATOM 615 CA SER S 43 -1.007 3.160 -5.176 1.00 0.32 C ATOM 616 C SER S 43 -2.209 3.522 -4.307 1.00 0.28 C ATOM 617 O SER S 43 -3.359 3.403 -4.732 1.00 0.27 O ATOM 618 CB SER S 43 -0.347 1.881 -4.658 1.00 0.34 C ATOM 619 OG SER S 43 -1.254 0.793 -4.681 1.00 1.24 O ATOM 0 H SER S 43 0.903 3.987 -4.928 1.00 0.30 H new ATOM 0 HA SER S 43 -1.347 2.986 -6.197 1.00 0.32 H new ATOM 0 HB2 SER S 43 0.524 1.645 -5.269 1.00 0.34 H new ATOM 0 HB3 SER S 43 0.010 2.039 -3.640 1.00 0.34 H new ATOM 0 HG SER S 43 -1.576 0.616 -3.772 1.00 1.24 H new ATOM 625 N SER S 44 -1.920 3.954 -3.084 1.00 0.27 N ATOM 626 CA SER S 44 -2.959 4.355 -2.134 1.00 0.25 C ATOM 627 C SER S 44 -3.958 5.321 -2.773 1.00 0.22 C ATOM 628 O SER S 44 -5.156 5.248 -2.503 1.00 0.21 O ATOM 629 CB SER S 44 -2.332 5.002 -0.897 1.00 0.26 C ATOM 630 OG SER S 44 -2.106 6.386 -1.101 1.00 1.31 O ATOM 0 H SER S 44 -0.970 4.037 -2.723 1.00 0.27 H new ATOM 0 HA SER S 44 -3.497 3.455 -1.836 1.00 0.25 H new ATOM 0 HB2 SER S 44 -2.988 4.861 -0.038 1.00 0.26 H new ATOM 0 HB3 SER S 44 -1.389 4.508 -0.663 1.00 0.26 H new ATOM 0 HG SER S 44 -1.244 6.514 -1.549 1.00 1.31 H new ATOM 636 N THR S 45 -3.461 6.222 -3.620 1.00 0.22 N ATOM 637 CA THR S 45 -4.321 7.197 -4.292 1.00 0.22 C ATOM 638 C THR S 45 -5.376 6.493 -5.142 1.00 0.21 C ATOM 639 O THR S 45 -6.538 6.906 -5.183 1.00 0.19 O ATOM 640 CB THR S 45 -3.502 8.150 -5.185 1.00 0.26 C ATOM 641 OG1 THR S 45 -2.498 8.811 -4.405 1.00 0.74 O ATOM 642 CG2 THR S 45 -4.401 9.188 -5.841 1.00 0.81 C ATOM 0 H THR S 45 -2.472 6.297 -3.857 1.00 0.22 H new ATOM 0 HA THR S 45 -4.813 7.782 -3.515 1.00 0.22 H new ATOM 0 HB THR S 45 -3.027 7.557 -5.967 1.00 0.26 H new ATOM 0 HG1 THR S 45 -1.981 9.413 -4.980 1.00 0.74 H new ATOM 0 HG21 THR S 45 -3.799 9.848 -6.466 1.00 0.81 H new ATOM 0 HG22 THR S 45 -5.147 8.686 -6.457 1.00 0.81 H new ATOM 0 HG23 THR S 45 -4.902 9.774 -5.071 1.00 0.81 H new ATOM 650 N VAL S 46 -4.961 5.423 -5.808 1.00 0.24 N ATOM 651 CA VAL S 46 -5.868 4.648 -6.647 1.00 0.25 C ATOM 652 C VAL S 46 -6.782 3.804 -5.768 1.00 0.23 C ATOM 653 O VAL S 46 -8.003 3.945 -5.797 1.00 0.21 O ATOM 654 CB VAL S 46 -5.098 3.725 -7.614 1.00 0.30 C ATOM 655 CG1 VAL S 46 -6.064 2.928 -8.480 1.00 0.34 C ATOM 656 CG2 VAL S 46 -4.142 4.534 -8.477 1.00 0.32 C ATOM 0 H VAL S 46 -4.004 5.072 -5.784 1.00 0.24 H new ATOM 0 HA VAL S 46 -6.456 5.349 -7.240 1.00 0.25 H new ATOM 0 HB VAL S 46 -4.512 3.021 -7.023 1.00 0.30 H new ATOM 0 HG11 VAL S 46 -5.501 2.283 -9.155 1.00 0.34 H new ATOM 0 HG12 VAL S 46 -6.704 2.316 -7.844 1.00 0.34 H new ATOM 0 HG13 VAL S 46 -6.680 3.613 -9.063 1.00 0.34 H new ATOM 0 HG21 VAL S 46 -3.608 3.866 -9.153 1.00 0.32 H new ATOM 0 HG22 VAL S 46 -4.706 5.264 -9.059 1.00 0.32 H new ATOM 0 HG23 VAL S 46 -3.427 5.053 -7.839 1.00 0.32 H new ATOM 660 N GLU S 47 -6.158 2.911 -5.008 1.00 0.24 N ATOM 661 CA GLU S 47 -6.860 2.037 -4.070 1.00 0.25 C ATOM 662 C GLU S 47 -7.976 2.766 -3.314 1.00 0.19 C ATOM 663 O GLU S 47 -8.926 2.141 -2.837 1.00 0.18 O ATOM 664 CB GLU S 47 -5.870 1.450 -3.072 1.00 0.30 C ATOM 665 CG GLU S 47 -5.163 0.211 -3.584 1.00 0.41 C ATOM 666 CD GLU S 47 -3.905 -0.110 -2.799 1.00 1.37 C ATOM 667 OE1 GLU S 47 -3.823 0.288 -1.618 1.00 2.44 O ATOM 668 OE2 GLU S 47 -3.002 -0.761 -3.366 1.00 1.32 O ATOM 0 H GLU S 47 -5.148 2.771 -5.024 1.00 0.24 H new ATOM 0 HA GLU S 47 -7.324 1.243 -4.655 1.00 0.25 H new ATOM 0 HB2 GLU S 47 -5.126 2.206 -2.821 1.00 0.30 H new ATOM 0 HB3 GLU S 47 -6.397 1.204 -2.150 1.00 0.30 H new ATOM 0 HG2 GLU S 47 -5.844 -0.638 -3.534 1.00 0.41 H new ATOM 0 HG3 GLU S 47 -4.906 0.352 -4.634 1.00 0.41 H new ATOM 675 N SER S 48 -7.893 4.089 -3.252 1.00 0.17 N ATOM 676 CA SER S 48 -8.886 4.865 -2.521 1.00 0.16 C ATOM 677 C SER S 48 -10.085 5.205 -3.396 1.00 0.17 C ATOM 678 O SER S 48 -11.216 4.833 -3.084 1.00 0.19 O ATOM 679 CB SER S 48 -8.270 6.146 -1.957 1.00 0.20 C ATOM 680 OG SER S 48 -7.237 5.854 -1.032 1.00 1.00 O ATOM 0 H SER S 48 -7.158 4.641 -3.693 1.00 0.17 H new ATOM 0 HA SER S 48 -9.234 4.247 -1.693 1.00 0.16 H new ATOM 0 HB2 SER S 48 -7.872 6.750 -2.772 1.00 0.20 H new ATOM 0 HB3 SER S 48 -9.043 6.739 -1.468 1.00 0.20 H new ATOM 0 HG SER S 48 -6.387 5.756 -1.511 1.00 1.00 H new ATOM 686 N ILE S 49 -9.835 5.917 -4.489 1.00 0.18 N ATOM 687 CA ILE S 49 -10.904 6.303 -5.401 1.00 0.23 C ATOM 688 C ILE S 49 -11.631 5.089 -5.951 1.00 0.21 C ATOM 689 O ILE S 49 -12.739 5.198 -6.474 1.00 0.25 O ATOM 690 CB ILE S 49 -10.395 7.150 -6.580 1.00 0.30 C ATOM 691 CG1 ILE S 49 -9.096 6.573 -7.151 1.00 0.29 C ATOM 692 CG2 ILE S 49 -10.209 8.594 -6.146 1.00 0.34 C ATOM 693 CD1 ILE S 49 -9.308 5.376 -8.058 1.00 0.32 C ATOM 0 H ILE S 49 -8.906 6.237 -4.764 1.00 0.18 H new ATOM 0 HA ILE S 49 -11.592 6.907 -4.810 1.00 0.23 H new ATOM 0 HB ILE S 49 -11.142 7.123 -7.373 1.00 0.30 H new ATOM 0 HG12 ILE S 49 -8.577 7.353 -7.708 1.00 0.29 H new ATOM 0 HG13 ILE S 49 -8.445 6.282 -6.327 1.00 0.29 H new ATOM 0 HG21 ILE S 49 -9.848 9.184 -6.989 1.00 0.34 H new ATOM 0 HG22 ILE S 49 -11.162 8.996 -5.803 1.00 0.34 H new ATOM 0 HG23 ILE S 49 -9.483 8.639 -5.334 1.00 0.34 H new ATOM 0 HD11 ILE S 49 -8.344 5.022 -8.424 1.00 0.32 H new ATOM 0 HD12 ILE S 49 -9.799 4.579 -7.500 1.00 0.32 H new ATOM 0 HD13 ILE S 49 -9.933 5.666 -8.903 1.00 0.32 H new ATOM 700 N LYS S 50 -10.995 3.933 -5.868 1.00 0.19 N ATOM 701 CA LYS S 50 -11.605 2.728 -6.383 1.00 0.22 C ATOM 702 C LYS S 50 -12.612 2.126 -5.400 1.00 0.20 C ATOM 703 O LYS S 50 -13.786 2.003 -5.736 1.00 0.21 O ATOM 704 CB LYS S 50 -10.535 1.705 -6.777 1.00 0.28 C ATOM 705 CG LYS S 50 -9.670 1.233 -5.624 1.00 0.33 C ATOM 706 CD LYS S 50 -9.566 -0.286 -5.559 1.00 0.36 C ATOM 707 CE LYS S 50 -10.928 -0.958 -5.424 1.00 1.13 C ATOM 708 NZ LYS S 50 -11.560 -1.225 -6.746 1.00 1.59 N ATOM 0 H LYS S 50 -10.071 3.807 -5.455 1.00 0.19 H new ATOM 0 HA LYS S 50 -12.163 3.003 -7.278 1.00 0.22 H new ATOM 0 HB2 LYS S 50 -11.023 0.841 -7.227 1.00 0.28 H new ATOM 0 HB3 LYS S 50 -9.894 2.143 -7.542 1.00 0.28 H new ATOM 0 HG2 LYS S 50 -8.672 1.659 -5.724 1.00 0.33 H new ATOM 0 HG3 LYS S 50 -10.083 1.607 -4.687 1.00 0.33 H new ATOM 0 HD2 LYS S 50 -9.071 -0.652 -6.459 1.00 0.36 H new ATOM 0 HD3 LYS S 50 -8.939 -0.568 -4.713 1.00 0.36 H new ATOM 0 HE2 LYS S 50 -10.815 -1.897 -4.881 1.00 1.13 H new ATOM 0 HE3 LYS S 50 -11.586 -0.324 -4.830 1.00 1.13 H new ATOM 0 HZ1 LYS S 50 -12.347 -0.561 -6.895 1.00 1.59 H new ATOM 0 HZ2 LYS S 50 -10.854 -1.101 -7.500 1.00 1.59 H new ATOM 0 HZ3 LYS S 50 -11.921 -2.200 -6.768 1.00 1.59 H new ATOM 722 N ASP S 51 -12.171 1.741 -4.196 1.00 0.19 N ATOM 723 CA ASP S 51 -13.075 1.135 -3.219 1.00 0.24 C ATOM 724 C ASP S 51 -13.817 2.147 -2.344 1.00 0.24 C ATOM 725 O ASP S 51 -15.000 1.965 -2.054 1.00 0.29 O ATOM 726 CB ASP S 51 -12.307 0.149 -2.338 1.00 0.31 C ATOM 727 CG ASP S 51 -12.826 -1.270 -2.471 1.00 0.76 C ATOM 728 OD1 ASP S 51 -14.021 -1.494 -2.184 1.00 1.03 O ATOM 729 OD2 ASP S 51 -12.038 -2.157 -2.861 1.00 1.06 O ATOM 0 H ASP S 51 -11.206 1.838 -3.880 1.00 0.19 H new ATOM 0 HA ASP S 51 -13.840 0.616 -3.797 1.00 0.24 H new ATOM 0 HB2 ASP S 51 -11.251 0.173 -2.606 1.00 0.31 H new ATOM 0 HB3 ASP S 51 -12.379 0.463 -1.297 1.00 0.31 H new ATOM 734 N LYS S 52 -13.137 3.198 -1.908 1.00 0.23 N ATOM 735 CA LYS S 52 -13.774 4.193 -1.049 1.00 0.31 C ATOM 736 C LYS S 52 -14.735 5.056 -1.853 1.00 0.29 C ATOM 737 O LYS S 52 -15.836 5.368 -1.396 1.00 0.31 O ATOM 738 CB LYS S 52 -12.722 5.051 -0.352 1.00 0.41 C ATOM 739 CG LYS S 52 -13.257 5.821 0.845 1.00 0.43 C ATOM 740 CD LYS S 52 -13.827 7.173 0.446 1.00 1.03 C ATOM 741 CE LYS S 52 -12.724 8.173 0.133 1.00 1.73 C ATOM 742 NZ LYS S 52 -13.268 9.536 -0.121 1.00 2.23 N ATOM 0 H LYS S 52 -12.159 3.385 -2.129 1.00 0.23 H new ATOM 0 HA LYS S 52 -14.348 3.672 -0.282 1.00 0.31 H new ATOM 0 HB2 LYS S 52 -11.903 4.411 -0.025 1.00 0.41 H new ATOM 0 HB3 LYS S 52 -12.307 5.757 -1.071 1.00 0.41 H new ATOM 0 HG2 LYS S 52 -14.031 5.233 1.338 1.00 0.43 H new ATOM 0 HG3 LYS S 52 -12.456 5.965 1.570 1.00 0.43 H new ATOM 0 HD2 LYS S 52 -14.470 7.055 -0.426 1.00 1.03 H new ATOM 0 HD3 LYS S 52 -14.451 7.558 1.253 1.00 1.03 H new ATOM 0 HE2 LYS S 52 -12.022 8.212 0.966 1.00 1.73 H new ATOM 0 HE3 LYS S 52 -12.165 7.836 -0.740 1.00 1.73 H new ATOM 0 HZ1 LYS S 52 -12.527 10.133 -0.541 1.00 2.23 H new ATOM 0 HZ2 LYS S 52 -14.074 9.472 -0.775 1.00 2.23 H new ATOM 0 HZ3 LYS S 52 -13.584 9.957 0.776 1.00 2.23 H new ATOM 756 N LEU S 53 -14.315 5.438 -3.051 1.00 0.27 N ATOM 757 CA LEU S 53 -15.150 6.239 -3.932 1.00 0.30 C ATOM 758 C LEU S 53 -16.094 5.336 -4.689 1.00 0.28 C ATOM 759 O LEU S 53 -16.981 5.795 -5.409 1.00 0.33 O ATOM 760 CB LEU S 53 -14.292 7.004 -4.932 1.00 0.34 C ATOM 761 CG LEU S 53 -14.022 8.460 -4.571 1.00 0.53 C ATOM 762 CD1 LEU S 53 -15.325 9.240 -4.551 1.00 0.66 C ATOM 763 CD2 LEU S 53 -13.319 8.545 -3.227 1.00 0.63 C ATOM 0 H LEU S 53 -13.399 5.205 -3.435 1.00 0.27 H new ATOM 0 HA LEU S 53 -15.712 6.949 -3.326 1.00 0.30 H new ATOM 0 HB2 LEU S 53 -13.337 6.489 -5.037 1.00 0.34 H new ATOM 0 HB3 LEU S 53 -14.780 6.972 -5.906 1.00 0.34 H new ATOM 0 HG LEU S 53 -13.369 8.900 -5.325 1.00 0.53 H new ATOM 0 HD11 LEU S 53 -15.123 10.279 -4.292 1.00 0.66 H new ATOM 0 HD12 LEU S 53 -15.791 9.195 -5.535 1.00 0.66 H new ATOM 0 HD13 LEU S 53 -15.998 8.806 -3.811 1.00 0.66 H new ATOM 0 HD21 LEU S 53 -13.131 9.590 -2.980 1.00 0.63 H new ATOM 0 HD22 LEU S 53 -13.949 8.098 -2.458 1.00 0.63 H new ATOM 0 HD23 LEU S 53 -12.372 8.008 -3.277 1.00 0.63 H new ATOM 775 N SER S 54 -15.875 4.042 -4.519 1.00 0.24 N ATOM 776 CA SER S 54 -16.670 3.032 -5.190 1.00 0.27 C ATOM 777 C SER S 54 -18.159 3.365 -5.146 1.00 0.32 C ATOM 778 O SER S 54 -18.887 3.125 -6.110 1.00 0.41 O ATOM 779 CB SER S 54 -16.443 1.657 -4.562 1.00 0.28 C ATOM 780 OG SER S 54 -17.211 0.663 -5.219 1.00 0.86 O ATOM 0 H SER S 54 -15.144 3.666 -3.915 1.00 0.24 H new ATOM 0 HA SER S 54 -16.348 3.014 -6.231 1.00 0.27 H new ATOM 0 HB2 SER S 54 -15.385 1.399 -4.617 1.00 0.28 H new ATOM 0 HB3 SER S 54 -16.710 1.688 -3.506 1.00 0.28 H new ATOM 0 HG SER S 54 -17.047 -0.207 -4.800 1.00 0.86 H new ATOM 786 N GLY S 55 -18.605 3.916 -4.021 1.00 0.30 N ATOM 787 CA GLY S 55 -20.004 4.268 -3.870 1.00 0.35 C ATOM 788 C GLY S 55 -20.721 3.371 -2.881 1.00 0.43 C ATOM 789 O GLY S 55 -21.719 3.769 -2.279 1.00 0.52 O ATOM 0 H GLY S 55 -18.021 4.125 -3.211 1.00 0.30 H new ATOM 0 HA2 GLY S 55 -20.082 5.304 -3.540 1.00 0.35 H new ATOM 0 HA3 GLY S 55 -20.499 4.204 -4.839 1.00 0.35 H new ATOM 793 N GLY S 56 -20.209 2.155 -2.713 1.00 0.55 N ATOM 794 CA GLY S 56 -20.814 1.213 -1.791 1.00 0.73 C ATOM 795 C GLY S 56 -19.781 0.383 -1.052 1.00 0.57 C ATOM 796 O GLY S 56 -19.783 -0.845 -1.137 1.00 1.13 O ATOM 0 H GLY S 56 -19.384 1.806 -3.201 1.00 0.55 H new ATOM 0 HA2 GLY S 56 -21.424 1.756 -1.069 1.00 0.73 H new ATOM 0 HA3 GLY S 56 -21.484 0.551 -2.340 1.00 0.73 H new ATOM 800 N SER S 57 -18.894 1.058 -0.328 1.00 0.80 N ATOM 801 CA SER S 57 -17.850 0.381 0.432 1.00 0.68 C ATOM 802 C SER S 57 -18.453 -0.491 1.529 1.00 0.76 C ATOM 803 O SER S 57 -18.930 0.016 2.544 1.00 0.82 O ATOM 804 CB SER S 57 -16.893 1.405 1.048 1.00 0.82 C ATOM 805 OG SER S 57 -17.588 2.312 1.886 1.00 1.29 O ATOM 0 H SER S 57 -18.878 2.075 -0.252 1.00 0.80 H new ATOM 0 HA SER S 57 -17.295 -0.260 -0.253 1.00 0.68 H new ATOM 0 HB2 SER S 57 -16.124 0.889 1.623 1.00 0.82 H new ATOM 0 HB3 SER S 57 -16.384 1.954 0.256 1.00 0.82 H new ATOM 0 HG SER S 57 -18.289 1.833 2.376 1.00 1.29 H new ATOM 811 N SER S 58 -18.427 -1.805 1.318 1.00 0.85 N ATOM 812 CA SER S 58 -18.974 -2.744 2.291 1.00 0.98 C ATOM 813 C SER S 58 -18.361 -4.134 2.125 1.00 1.08 C ATOM 814 O SER S 58 -18.922 -4.994 1.445 1.00 1.95 O ATOM 815 CB SER S 58 -20.496 -2.828 2.153 1.00 1.10 C ATOM 816 OG SER S 58 -21.100 -1.568 2.385 1.00 1.44 O ATOM 0 H SER S 58 -18.034 -2.241 0.484 1.00 0.85 H new ATOM 0 HA SER S 58 -18.723 -2.376 3.286 1.00 0.98 H new ATOM 0 HB2 SER S 58 -20.755 -3.180 1.154 1.00 1.10 H new ATOM 0 HB3 SER S 58 -20.889 -3.559 2.860 1.00 1.10 H new ATOM 0 HG SER S 58 -20.461 -0.977 2.835 1.00 1.44 H new ATOM 822 N SER S 59 -17.207 -4.345 2.753 1.00 0.60 N ATOM 823 CA SER S 59 -16.521 -5.633 2.687 1.00 0.54 C ATOM 824 C SER S 59 -15.395 -5.699 3.715 1.00 0.53 C ATOM 825 O SER S 59 -15.601 -6.141 4.846 1.00 1.08 O ATOM 826 CB SER S 59 -15.970 -5.881 1.281 1.00 0.60 C ATOM 827 OG SER S 59 -15.350 -7.152 1.193 1.00 1.28 O ATOM 0 H SER S 59 -16.727 -3.641 3.313 1.00 0.60 H new ATOM 0 HA SER S 59 -17.246 -6.414 2.918 1.00 0.54 H new ATOM 0 HB2 SER S 59 -16.779 -5.816 0.553 1.00 0.60 H new ATOM 0 HB3 SER S 59 -15.250 -5.103 1.027 1.00 0.60 H new ATOM 0 HG SER S 59 -15.008 -7.287 0.285 1.00 1.28 H new ATOM 833 N ARG S 60 -14.208 -5.256 3.318 1.00 0.55 N ATOM 834 CA ARG S 60 -13.057 -5.257 4.203 1.00 0.52 C ATOM 835 C ARG S 60 -12.917 -3.899 4.889 1.00 0.59 C ATOM 836 O ARG S 60 -11.858 -3.548 5.407 1.00 0.68 O ATOM 837 CB ARG S 60 -11.797 -5.586 3.412 1.00 0.54 C ATOM 838 CG ARG S 60 -10.583 -5.852 4.283 1.00 0.68 C ATOM 839 CD ARG S 60 -10.773 -7.085 5.154 1.00 1.11 C ATOM 840 NE ARG S 60 -9.598 -7.360 5.976 1.00 1.49 N ATOM 841 CZ ARG S 60 -9.592 -8.222 6.988 1.00 1.96 C ATOM 842 NH1 ARG S 60 -10.696 -8.887 7.304 1.00 2.30 N ATOM 843 NH2 ARG S 60 -8.482 -8.421 7.685 1.00 2.56 N ATOM 0 H ARG S 60 -14.020 -4.891 2.384 1.00 0.55 H new ATOM 0 HA ARG S 60 -13.199 -6.018 4.971 1.00 0.52 H new ATOM 0 HB2 ARG S 60 -11.987 -6.461 2.791 1.00 0.54 H new ATOM 0 HB3 ARG S 60 -11.575 -4.759 2.738 1.00 0.54 H new ATOM 0 HG2 ARG S 60 -9.704 -5.985 3.652 1.00 0.68 H new ATOM 0 HG3 ARG S 60 -10.393 -4.985 4.916 1.00 0.68 H new ATOM 0 HD2 ARG S 60 -11.641 -6.944 5.798 1.00 1.11 H new ATOM 0 HD3 ARG S 60 -10.983 -7.947 4.521 1.00 1.11 H new ATOM 0 HE ARG S 60 -8.733 -6.863 5.762 1.00 1.49 H new ATOM 0 HH11 ARG S 60 -11.552 -8.737 6.770 1.00 2.30 H new ATOM 0 HH12 ARG S 60 -10.689 -9.548 8.081 1.00 2.30 H new ATOM 0 HH21 ARG S 60 -7.631 -7.912 7.445 1.00 2.56 H new ATOM 0 HH22 ARG S 60 -8.479 -9.083 8.461 1.00 2.56 H new ATOM 857 N ALA S 61 -14.008 -3.139 4.884 1.00 0.72 N ATOM 858 CA ALA S 61 -14.034 -1.812 5.491 1.00 0.88 C ATOM 859 C ALA S 61 -13.596 -1.849 6.952 1.00 0.92 C ATOM 860 O ALA S 61 -13.292 -0.813 7.543 1.00 1.10 O ATOM 861 CB ALA S 61 -15.425 -1.212 5.374 1.00 1.10 C ATOM 0 H ALA S 61 -14.893 -3.422 4.463 1.00 0.72 H new ATOM 0 HA ALA S 61 -13.324 -1.186 4.951 1.00 0.88 H new ATOM 0 HB1 ALA S 61 -15.434 -0.222 5.830 1.00 1.10 H new ATOM 0 HB2 ALA S 61 -15.698 -1.130 4.322 1.00 1.10 H new ATOM 0 HB3 ALA S 61 -16.142 -1.854 5.886 1.00 1.10 H new ATOM 867 N SER S 62 -13.567 -3.045 7.531 1.00 0.88 N ATOM 868 CA SER S 62 -13.165 -3.214 8.924 1.00 1.06 C ATOM 869 C SER S 62 -11.714 -2.787 9.132 1.00 0.99 C ATOM 870 O SER S 62 -11.238 -2.713 10.265 1.00 1.29 O ATOM 871 CB SER S 62 -13.349 -4.669 9.356 1.00 1.21 C ATOM 872 OG SER S 62 -12.972 -4.849 10.711 1.00 1.67 O ATOM 0 H SER S 62 -13.817 -3.913 7.057 1.00 0.88 H new ATOM 0 HA SER S 62 -13.801 -2.576 9.538 1.00 1.06 H new ATOM 0 HB2 SER S 62 -14.390 -4.963 9.223 1.00 1.21 H new ATOM 0 HB3 SER S 62 -12.750 -5.320 8.719 1.00 1.21 H new ATOM 0 HG SER S 62 -12.298 -4.181 10.955 1.00 1.67 H new ATOM 878 N SER S 63 -11.016 -2.510 8.034 1.00 0.78 N ATOM 879 CA SER S 63 -9.621 -2.093 8.100 1.00 0.87 C ATOM 880 C SER S 63 -9.418 -0.745 7.416 1.00 0.93 C ATOM 881 O SER S 63 -9.753 -0.575 6.243 1.00 1.60 O ATOM 882 CB SER S 63 -8.722 -3.146 7.451 1.00 1.68 C ATOM 883 OG SER S 63 -7.353 -2.807 7.593 1.00 2.31 O ATOM 0 H SER S 63 -11.395 -2.567 7.089 1.00 0.78 H new ATOM 0 HA SER S 63 -9.351 -1.989 9.151 1.00 0.87 H new ATOM 0 HB2 SER S 63 -8.908 -4.118 7.907 1.00 1.68 H new ATOM 0 HB3 SER S 63 -8.969 -3.238 6.393 1.00 1.68 H new ATOM 0 HG SER S 63 -6.798 -3.566 7.317 1.00 2.31 H new ATOM 889 N TYR S 64 -8.869 0.209 8.160 1.00 1.02 N ATOM 890 CA TYR S 64 -8.612 1.544 7.631 1.00 1.51 C ATOM 891 C TYR S 64 -7.115 1.776 7.463 1.00 1.25 C ATOM 892 O TYR S 64 -6.381 1.892 8.446 1.00 1.60 O ATOM 893 CB TYR S 64 -9.204 2.606 8.561 1.00 2.37 C ATOM 894 CG TYR S 64 -10.702 2.491 8.738 1.00 2.99 C ATOM 895 CD1 TYR S 64 -11.243 1.646 9.700 1.00 3.56 C ATOM 896 CD2 TYR S 64 -11.574 3.229 7.947 1.00 3.55 C ATOM 897 CE1 TYR S 64 -12.610 1.539 9.866 1.00 4.52 C ATOM 898 CE2 TYR S 64 -12.942 3.127 8.108 1.00 4.48 C ATOM 899 CZ TYR S 64 -13.455 2.281 9.069 1.00 4.92 C ATOM 900 OH TYR S 64 -14.818 2.178 9.233 1.00 6.01 O ATOM 0 H TYR S 64 -8.593 0.082 9.134 1.00 1.02 H new ATOM 0 HA TYR S 64 -9.088 1.623 6.654 1.00 1.51 H new ATOM 0 HB2 TYR S 64 -8.725 2.530 9.537 1.00 2.37 H new ATOM 0 HB3 TYR S 64 -8.968 3.594 8.166 1.00 2.37 H new ATOM 0 HD1 TYR S 64 -10.584 1.064 10.327 1.00 3.56 H new ATOM 0 HD2 TYR S 64 -11.176 3.893 7.194 1.00 3.55 H new ATOM 0 HE1 TYR S 64 -13.015 0.877 10.617 1.00 4.52 H new ATOM 0 HE2 TYR S 64 -13.607 3.707 7.485 1.00 4.48 H new ATOM 0 HH TYR S 64 -15.270 2.767 8.594 1.00 6.01 H new ATOM 910 N THR S 65 -6.666 1.843 6.214 1.00 1.00 N ATOM 911 CA THR S 65 -5.253 2.051 5.921 1.00 1.00 C ATOM 912 C THR S 65 -5.028 3.328 5.117 1.00 0.95 C ATOM 913 O THR S 65 -4.318 4.231 5.559 1.00 1.07 O ATOM 914 CB THR S 65 -4.661 0.860 5.149 1.00 1.30 C ATOM 915 OG1 THR S 65 -5.246 0.776 3.844 1.00 1.46 O ATOM 916 CG2 THR S 65 -4.902 -0.441 5.898 1.00 1.64 C ATOM 0 H THR S 65 -7.260 1.756 5.389 1.00 1.00 H new ATOM 0 HA THR S 65 -4.746 2.144 6.882 1.00 1.00 H new ATOM 0 HB THR S 65 -3.587 1.018 5.055 1.00 1.30 H new ATOM 0 HG1 THR S 65 -4.860 0.015 3.361 1.00 1.46 H new ATOM 0 HG21 THR S 65 -4.475 -1.270 5.334 1.00 1.64 H new ATOM 0 HG22 THR S 65 -4.430 -0.389 6.879 1.00 1.64 H new ATOM 0 HG23 THR S 65 -5.974 -0.598 6.019 1.00 1.64 H new ATOM 924 N LEU S 66 -5.637 3.397 3.937 1.00 0.99 N ATOM 925 CA LEU S 66 -5.489 4.562 3.072 1.00 1.19 C ATOM 926 C LEU S 66 -6.020 5.818 3.756 1.00 1.54 C ATOM 927 O LEU S 66 -5.316 6.823 3.861 1.00 1.83 O ATOM 928 CB LEU S 66 -6.220 4.344 1.741 1.00 1.19 C ATOM 929 CG LEU S 66 -6.123 2.931 1.152 1.00 0.63 C ATOM 930 CD1 LEU S 66 -6.655 2.913 -0.274 1.00 1.49 C ATOM 931 CD2 LEU S 66 -4.690 2.419 1.190 1.00 1.34 C ATOM 0 H LEU S 66 -6.236 2.663 3.559 1.00 0.99 H new ATOM 0 HA LEU S 66 -4.426 4.697 2.872 1.00 1.19 H new ATOM 0 HB2 LEU S 66 -7.273 4.587 1.882 1.00 1.19 H new ATOM 0 HB3 LEU S 66 -5.825 5.050 1.011 1.00 1.19 H new ATOM 0 HG LEU S 66 -6.735 2.268 1.763 1.00 0.63 H new ATOM 0 HD11 LEU S 66 -6.579 1.903 -0.678 1.00 1.49 H new ATOM 0 HD12 LEU S 66 -7.699 3.228 -0.277 1.00 1.49 H new ATOM 0 HD13 LEU S 66 -6.069 3.595 -0.890 1.00 1.49 H new ATOM 0 HD21 LEU S 66 -4.651 1.415 0.766 1.00 1.34 H new ATOM 0 HD22 LEU S 66 -4.051 3.083 0.609 1.00 1.34 H new ATOM 0 HD23 LEU S 66 -4.341 2.391 2.222 1.00 1.34 H new ATOM 943 N GLU S 67 -7.265 5.753 4.217 1.00 1.62 N ATOM 944 CA GLU S 67 -7.888 6.886 4.893 1.00 1.99 C ATOM 945 C GLU S 67 -7.202 7.165 6.229 1.00 1.93 C ATOM 946 O GLU S 67 -6.277 8.004 6.253 1.00 1.77 O ATOM 947 CB GLU S 67 -9.378 6.619 5.115 1.00 2.23 C ATOM 948 CG GLU S 67 -10.112 7.775 5.776 1.00 2.76 C ATOM 949 CD GLU S 67 -10.053 9.049 4.954 1.00 3.04 C ATOM 950 OE1 GLU S 67 -9.111 9.843 5.159 1.00 3.26 O ATOM 951 OE2 GLU S 67 -10.949 9.250 4.107 1.00 3.55 O ATOM 952 OXT GLU S 67 -7.597 6.544 7.238 1.00 2.60 O ATOM 0 H GLU S 67 -7.862 4.930 4.135 1.00 1.62 H new ATOM 0 HA GLU S 67 -7.776 7.764 4.257 1.00 1.99 H new ATOM 0 HB2 GLU S 67 -9.847 6.403 4.155 1.00 2.23 H new ATOM 0 HB3 GLU S 67 -9.491 5.728 5.732 1.00 2.23 H new ATOM 0 HG2 GLU S 67 -11.154 7.496 5.934 1.00 2.76 H new ATOM 0 HG3 GLU S 67 -9.679 7.961 6.759 1.00 2.76 H new TER 959 GLU S 67