USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=21 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 62 SER OG : rot 180:sc= 0 USER MOD Set 1.2: S 63 SER OG : rot 180:sc= 0 USER MOD Set 2.1: S 21 HIS : no HD1:sc= -0.763 K(o=-2.7,f=-0.93) USER MOD Set 2.2: S 25 GLN : amide:sc= -1.94! K(o=-2.7!,f=-0.93) USER MOD Set 3.1: S 3 GLN : amide:sc= 0.0278 K(o=0.061,f=-0.89) USER MOD Set 3.2: S 59 SER OG : rot 140:sc= 0.0329 USER MOD Set 4.1: S 1 MET N :NH3+ -123:sc= -1.04 (180deg=-4.86!) USER MOD Set 4.2: S 65 THR OG1 : rot 131:sc= -0.0878 USER MOD Single : S 1 MET CE :methyl -130:sc= -5.95! (180deg=-12.1!) USER MOD Single : S 5 THR OG1 : rot 139:sc= 1.3 USER MOD Single : S 8 GLN : amide:sc= -0.405 K(o=-0.4,f=-1.1) USER MOD Single : S 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : S 10 LYS NZ :NH3+ 147:sc= -1.8! (180deg=-3.72!) USER MOD Single : S 11 ASN : amide:sc= -1.13 K(o=-1.1,f=-0.018) USER MOD Single : S 17 LYS NZ :NH3+ -168:sc= -0.0205 (180deg=-0.226) USER MOD Single : S 19 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : S 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 28 LYS NZ :NH3+ -156:sc= -0.0366 (180deg=-1.01) USER MOD Single : S 33 ASN : amide:sc= -0.806 K(o=-0.81,f=-2.3!) USER MOD Single : S 34 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00531) USER MOD Single : S 43 SER OG : rot 87:sc= 0.353 USER MOD Single : S 44 SER OG : rot 86:sc= 1.25 USER MOD Single : S 45 THR OG1 : rot 67:sc= 0.6 USER MOD Single : S 48 SER OG : rot 50:sc= 0.36 USER MOD Single : S 50 LYS NZ :NH3+ -126:sc= 0.287 (180deg=-1.6!) USER MOD Single : S 52 LYS NZ :NH3+ -128:sc= 0.791 (180deg=-0.711) USER MOD Single : S 54 SER OG : rot -94:sc= 1.47 USER MOD Single : S 57 SER OG : rot 180:sc= -0.959 USER MOD Single : S 58 SER OG : rot 180:sc= 0 USER MOD Single : S 64 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET S 1 -10.908 2.716 3.460 1.00 1.42 N ATOM 2 CA MET S 1 -11.343 2.051 2.205 1.00 0.86 C ATOM 3 C MET S 1 -12.197 0.831 2.494 1.00 0.68 C ATOM 4 O MET S 1 -12.554 0.569 3.643 1.00 0.80 O ATOM 5 CB MET S 1 -10.138 1.678 1.350 1.00 0.51 C ATOM 6 CG MET S 1 -9.926 2.636 0.190 1.00 0.32 C ATOM 7 SD MET S 1 -9.808 4.359 0.725 1.00 0.53 S ATOM 8 CE MET S 1 -8.546 4.272 1.993 1.00 1.15 C ATOM 0 H1 MET S 1 -11.220 3.708 3.453 1.00 1.42 H new ATOM 0 H2 MET S 1 -11.328 2.227 4.276 1.00 1.42 H new ATOM 0 H3 MET S 1 -9.871 2.680 3.531 1.00 1.42 H new ATOM 0 HA MET S 1 -11.956 2.759 1.647 1.00 0.86 H new ATOM 0 HB2 MET S 1 -9.244 1.665 1.974 1.00 0.51 H new ATOM 0 HB3 MET S 1 -10.271 0.668 0.963 1.00 0.51 H new ATOM 0 HG2 MET S 1 -9.015 2.361 -0.342 1.00 0.32 H new ATOM 0 HG3 MET S 1 -10.750 2.534 -0.516 1.00 0.32 H new ATOM 0 HE1 MET S 1 -8.900 4.774 2.893 1.00 1.15 H new ATOM 0 HE2 MET S 1 -8.330 3.228 2.221 1.00 1.15 H new ATOM 0 HE3 MET S 1 -7.639 4.761 1.638 1.00 1.15 H new ATOM 20 N ASP S 2 -12.525 0.087 1.448 1.00 0.50 N ATOM 21 CA ASP S 2 -13.377 -1.079 1.591 1.00 0.55 C ATOM 22 C ASP S 2 -12.614 -2.398 1.435 1.00 0.36 C ATOM 23 O ASP S 2 -11.819 -2.762 2.295 1.00 0.43 O ATOM 24 CB ASP S 2 -14.519 -0.987 0.584 1.00 0.79 C ATOM 25 CG ASP S 2 -15.491 -2.145 0.697 1.00 1.28 C ATOM 26 OD1 ASP S 2 -16.083 -2.320 1.783 1.00 1.23 O ATOM 27 OD2 ASP S 2 -15.664 -2.873 -0.303 1.00 1.97 O ATOM 0 H ASP S 2 -12.214 0.271 0.494 1.00 0.50 H new ATOM 0 HA ASP S 2 -13.774 -1.082 2.606 1.00 0.55 H new ATOM 0 HB2 ASP S 2 -15.056 -0.051 0.734 1.00 0.79 H new ATOM 0 HB3 ASP S 2 -14.107 -0.960 -0.425 1.00 0.79 H new ATOM 32 N GLN S 3 -12.861 -3.099 0.329 1.00 0.47 N ATOM 33 CA GLN S 3 -12.246 -4.401 0.068 1.00 0.32 C ATOM 34 C GLN S 3 -10.826 -4.280 -0.448 1.00 0.20 C ATOM 35 O GLN S 3 -10.074 -5.266 -0.473 1.00 0.16 O ATOM 36 CB GLN S 3 -13.093 -5.182 -0.939 1.00 0.41 C ATOM 37 CG GLN S 3 -12.684 -6.640 -1.087 1.00 1.00 C ATOM 38 CD GLN S 3 -13.559 -7.395 -2.070 1.00 1.06 C ATOM 39 OE1 GLN S 3 -14.740 -7.089 -2.229 1.00 1.31 O ATOM 40 NE2 GLN S 3 -12.980 -8.389 -2.734 1.00 1.80 N ATOM 0 H GLN S 3 -13.490 -2.783 -0.409 1.00 0.47 H new ATOM 0 HA GLN S 3 -12.203 -4.933 1.018 1.00 0.32 H new ATOM 0 HB2 GLN S 3 -14.138 -5.137 -0.632 1.00 0.41 H new ATOM 0 HB3 GLN S 3 -13.025 -4.695 -1.912 1.00 0.41 H new ATOM 0 HG2 GLN S 3 -11.646 -6.691 -1.417 1.00 1.00 H new ATOM 0 HG3 GLN S 3 -12.733 -7.128 -0.114 1.00 1.00 H new ATOM 0 HE21 GLN S 3 -11.997 -8.608 -2.570 1.00 1.80 H new ATOM 0 HE22 GLN S 3 -13.518 -8.934 -3.408 1.00 1.80 H new ATOM 49 N GLU S 4 -10.438 -3.085 -0.855 1.00 0.22 N ATOM 50 CA GLU S 4 -9.122 -2.930 -1.422 1.00 0.23 C ATOM 51 C GLU S 4 -8.027 -3.147 -0.398 1.00 0.21 C ATOM 52 O GLU S 4 -6.918 -3.521 -0.761 1.00 0.27 O ATOM 53 CB GLU S 4 -8.947 -1.579 -2.130 1.00 0.28 C ATOM 54 CG GLU S 4 -8.853 -0.373 -1.206 1.00 0.28 C ATOM 55 CD GLU S 4 -7.623 -0.388 -0.318 1.00 0.92 C ATOM 56 OE1 GLU S 4 -7.754 -0.070 0.882 1.00 1.37 O ATOM 57 OE2 GLU S 4 -6.529 -0.715 -0.823 1.00 1.34 O ATOM 0 H GLU S 4 -10.999 -2.235 -0.804 1.00 0.22 H new ATOM 0 HA GLU S 4 -9.027 -3.711 -2.177 1.00 0.23 H new ATOM 0 HB2 GLU S 4 -8.045 -1.621 -2.741 1.00 0.28 H new ATOM 0 HB3 GLU S 4 -9.786 -1.432 -2.810 1.00 0.28 H new ATOM 0 HG2 GLU S 4 -8.847 0.536 -1.807 1.00 0.28 H new ATOM 0 HG3 GLU S 4 -9.744 -0.335 -0.579 1.00 0.28 H new ATOM 64 N THR S 5 -8.304 -2.926 0.878 1.00 0.17 N ATOM 65 CA THR S 5 -7.267 -3.123 1.870 1.00 0.20 C ATOM 66 C THR S 5 -6.777 -4.559 1.840 1.00 0.20 C ATOM 67 O THR S 5 -5.615 -4.818 1.532 1.00 0.22 O ATOM 68 CB THR S 5 -7.742 -2.783 3.296 1.00 0.21 C ATOM 69 OG1 THR S 5 -6.954 -3.493 4.257 1.00 0.99 O ATOM 70 CG2 THR S 5 -9.207 -3.124 3.482 1.00 1.04 C ATOM 0 H THR S 5 -9.207 -2.620 1.240 1.00 0.17 H new ATOM 0 HA THR S 5 -6.456 -2.441 1.615 1.00 0.20 H new ATOM 0 HB THR S 5 -7.619 -1.710 3.445 1.00 0.21 H new ATOM 0 HG1 THR S 5 -6.755 -2.905 5.016 1.00 0.99 H new ATOM 0 HG21 THR S 5 -9.513 -2.873 4.498 1.00 1.04 H new ATOM 0 HG22 THR S 5 -9.806 -2.555 2.771 1.00 1.04 H new ATOM 0 HG23 THR S 5 -9.357 -4.190 3.311 1.00 1.04 H new ATOM 78 N ARG S 6 -7.662 -5.496 2.159 1.00 0.19 N ATOM 79 CA ARG S 6 -7.286 -6.900 2.157 1.00 0.20 C ATOM 80 C ARG S 6 -6.488 -7.298 0.925 1.00 0.17 C ATOM 81 O ARG S 6 -5.304 -7.614 1.037 1.00 0.17 O ATOM 82 CB ARG S 6 -8.518 -7.801 2.298 1.00 0.27 C ATOM 83 CG ARG S 6 -9.678 -7.426 1.395 1.00 0.82 C ATOM 84 CD ARG S 6 -10.911 -8.264 1.699 1.00 0.61 C ATOM 85 NE ARG S 6 -10.622 -9.695 1.668 1.00 0.94 N ATOM 86 CZ ARG S 6 -11.546 -10.639 1.825 1.00 1.24 C ATOM 87 NH1 ARG S 6 -12.813 -10.305 2.024 1.00 1.00 N ATOM 88 NH2 ARG S 6 -11.200 -11.918 1.783 1.00 1.95 N ATOM 0 H ARG S 6 -8.631 -5.311 2.419 1.00 0.19 H new ATOM 0 HA ARG S 6 -6.637 -7.040 3.022 1.00 0.20 H new ATOM 0 HB2 ARG S 6 -8.226 -8.830 2.086 1.00 0.27 H new ATOM 0 HB3 ARG S 6 -8.856 -7.773 3.334 1.00 0.27 H new ATOM 0 HG2 ARG S 6 -9.914 -6.369 1.523 1.00 0.82 H new ATOM 0 HG3 ARG S 6 -9.390 -7.565 0.353 1.00 0.82 H new ATOM 0 HD2 ARG S 6 -11.300 -7.994 2.681 1.00 0.61 H new ATOM 0 HD3 ARG S 6 -11.692 -8.036 0.973 1.00 0.61 H new ATOM 0 HE ARG S 6 -9.657 -9.987 1.517 1.00 0.94 H new ATOM 0 HH11 ARG S 6 -13.082 -9.322 2.057 1.00 1.00 H new ATOM 0 HH12 ARG S 6 -13.519 -11.031 2.144 1.00 1.00 H new ATOM 0 HH21 ARG S 6 -10.226 -12.178 1.630 1.00 1.95 H new ATOM 0 HH22 ARG S 6 -11.908 -12.642 1.903 1.00 1.95 H new ATOM 102 N ASP S 7 -7.095 -7.237 -0.255 1.00 0.17 N ATOM 103 CA ASP S 7 -6.409 -7.666 -1.476 1.00 0.18 C ATOM 104 C ASP S 7 -5.294 -6.733 -1.947 1.00 0.16 C ATOM 105 O ASP S 7 -4.208 -7.197 -2.284 1.00 0.16 O ATOM 106 CB ASP S 7 -7.432 -7.851 -2.583 1.00 0.24 C ATOM 107 CG ASP S 7 -6.831 -7.739 -3.971 1.00 0.73 C ATOM 108 OD1 ASP S 7 -6.907 -6.643 -4.564 1.00 1.06 O ATOM 109 OD2 ASP S 7 -6.286 -8.749 -4.465 1.00 1.30 O ATOM 0 H ASP S 7 -8.047 -6.900 -0.396 1.00 0.17 H new ATOM 0 HA ASP S 7 -5.913 -8.605 -1.231 1.00 0.18 H new ATOM 0 HB2 ASP S 7 -7.903 -8.828 -2.475 1.00 0.24 H new ATOM 0 HB3 ASP S 7 -8.218 -7.104 -2.472 1.00 0.24 H new ATOM 114 N GLN S 8 -5.547 -5.434 -1.977 1.00 0.17 N ATOM 115 CA GLN S 8 -4.540 -4.494 -2.463 1.00 0.18 C ATOM 116 C GLN S 8 -3.532 -4.116 -1.384 1.00 0.17 C ATOM 117 O GLN S 8 -2.340 -4.353 -1.542 1.00 0.17 O ATOM 118 CB GLN S 8 -5.196 -3.236 -3.032 1.00 0.19 C ATOM 119 CG GLN S 8 -6.132 -3.509 -4.197 1.00 0.31 C ATOM 120 CD GLN S 8 -5.394 -3.933 -5.452 1.00 0.49 C ATOM 121 OE1 GLN S 8 -4.248 -3.542 -5.674 1.00 1.34 O ATOM 122 NE2 GLN S 8 -6.051 -4.731 -6.286 1.00 1.25 N ATOM 0 H GLN S 8 -6.424 -5.008 -1.677 1.00 0.17 H new ATOM 0 HA GLN S 8 -3.996 -5.003 -3.259 1.00 0.18 H new ATOM 0 HB2 GLN S 8 -5.753 -2.737 -2.239 1.00 0.19 H new ATOM 0 HB3 GLN S 8 -4.417 -2.546 -3.357 1.00 0.19 H new ATOM 0 HG2 GLN S 8 -6.839 -4.289 -3.915 1.00 0.31 H new ATOM 0 HG3 GLN S 8 -6.714 -2.612 -4.408 1.00 0.31 H new ATOM 0 HE21 GLN S 8 -7.000 -5.031 -6.063 1.00 1.25 H new ATOM 0 HE22 GLN S 8 -5.607 -5.043 -7.149 1.00 1.25 H new ATOM 131 N MET S 9 -4.000 -3.526 -0.292 1.00 0.18 N ATOM 132 CA MET S 9 -3.098 -3.112 0.778 1.00 0.20 C ATOM 133 C MET S 9 -2.130 -4.232 1.163 1.00 0.19 C ATOM 134 O MET S 9 -0.926 -4.006 1.234 1.00 0.20 O ATOM 135 CB MET S 9 -3.876 -2.638 2.007 1.00 0.24 C ATOM 136 CG MET S 9 -3.100 -1.657 2.874 1.00 0.27 C ATOM 137 SD MET S 9 -1.674 -2.409 3.683 1.00 1.34 S ATOM 138 CE MET S 9 -0.643 -0.970 3.960 1.00 0.80 C ATOM 0 H MET S 9 -4.986 -3.325 -0.123 1.00 0.18 H new ATOM 0 HA MET S 9 -2.513 -2.275 0.397 1.00 0.20 H new ATOM 0 HB2 MET S 9 -4.804 -2.168 1.681 1.00 0.24 H new ATOM 0 HB3 MET S 9 -4.152 -3.504 2.609 1.00 0.24 H new ATOM 0 HG2 MET S 9 -2.764 -0.823 2.258 1.00 0.27 H new ATOM 0 HG3 MET S 9 -3.766 -1.245 3.632 1.00 0.27 H new ATOM 0 HE1 MET S 9 0.280 -1.273 4.455 1.00 0.80 H new ATOM 0 HE2 MET S 9 -0.405 -0.503 3.004 1.00 0.80 H new ATOM 0 HE3 MET S 9 -1.175 -0.257 4.590 1.00 0.80 H new ATOM 148 N LYS S 10 -2.640 -5.439 1.408 1.00 0.19 N ATOM 149 CA LYS S 10 -1.776 -6.553 1.793 1.00 0.21 C ATOM 150 C LYS S 10 -0.849 -6.992 0.658 1.00 0.19 C ATOM 151 O LYS S 10 0.330 -7.262 0.886 1.00 0.21 O ATOM 152 CB LYS S 10 -2.615 -7.745 2.254 1.00 0.25 C ATOM 153 CG LYS S 10 -3.481 -7.454 3.472 1.00 1.11 C ATOM 154 CD LYS S 10 -2.645 -7.098 4.693 1.00 1.64 C ATOM 155 CE LYS S 10 -2.074 -8.336 5.372 1.00 2.24 C ATOM 156 NZ LYS S 10 -1.039 -9.008 4.538 1.00 3.19 N ATOM 0 H LYS S 10 -3.632 -5.668 1.348 1.00 0.19 H new ATOM 0 HA LYS S 10 -1.153 -6.198 2.614 1.00 0.21 H new ATOM 0 HB2 LYS S 10 -3.256 -8.065 1.433 1.00 0.25 H new ATOM 0 HB3 LYS S 10 -1.950 -8.578 2.483 1.00 0.25 H new ATOM 0 HG2 LYS S 10 -4.161 -6.632 3.246 1.00 1.11 H new ATOM 0 HG3 LYS S 10 -4.097 -8.325 3.696 1.00 1.11 H new ATOM 0 HD2 LYS S 10 -1.830 -6.439 4.395 1.00 1.64 H new ATOM 0 HD3 LYS S 10 -3.258 -6.545 5.404 1.00 1.64 H new ATOM 0 HE2 LYS S 10 -1.639 -8.054 6.331 1.00 2.24 H new ATOM 0 HE3 LYS S 10 -2.881 -9.038 5.582 1.00 2.24 H new ATOM 0 HZ1 LYS S 10 -0.319 -9.435 5.155 1.00 3.19 H new ATOM 0 HZ2 LYS S 10 -1.485 -9.750 3.962 1.00 3.19 H new ATOM 0 HZ3 LYS S 10 -0.588 -8.309 3.914 1.00 3.19 H new ATOM 170 N ASN S 11 -1.380 -7.063 -0.558 1.00 0.16 N ATOM 171 CA ASN S 11 -0.589 -7.504 -1.708 1.00 0.17 C ATOM 172 C ASN S 11 0.241 -6.373 -2.311 1.00 0.15 C ATOM 173 O ASN S 11 1.467 -6.459 -2.351 1.00 0.15 O ATOM 174 CB ASN S 11 -1.507 -8.108 -2.772 1.00 0.20 C ATOM 175 CG ASN S 11 -0.738 -8.758 -3.906 1.00 0.31 C ATOM 176 OD1 ASN S 11 -1.190 -8.768 -5.052 1.00 0.99 O ATOM 177 ND2 ASN S 11 0.430 -9.311 -3.594 1.00 1.27 N ATOM 0 H ASN S 11 -2.347 -6.823 -0.775 1.00 0.16 H new ATOM 0 HA ASN S 11 0.109 -8.261 -1.351 1.00 0.17 H new ATOM 0 HB2 ASN S 11 -2.157 -8.849 -2.307 1.00 0.20 H new ATOM 0 HB3 ASN S 11 -2.152 -7.327 -3.176 1.00 0.20 H new ATOM 0 HD21 ASN S 11 0.988 -9.766 -4.317 1.00 1.27 H new ATOM 0 HD22 ASN S 11 0.768 -9.281 -2.632 1.00 1.27 H new ATOM 184 N ALA S 12 -0.420 -5.326 -2.799 1.00 0.16 N ATOM 185 CA ALA S 12 0.282 -4.190 -3.392 1.00 0.17 C ATOM 186 C ALA S 12 1.464 -3.781 -2.527 1.00 0.15 C ATOM 187 O ALA S 12 2.594 -3.680 -3.008 1.00 0.16 O ATOM 188 CB ALA S 12 -0.664 -3.016 -3.590 1.00 0.20 C ATOM 0 H ALA S 12 -1.436 -5.240 -2.796 1.00 0.16 H new ATOM 0 HA ALA S 12 0.658 -4.495 -4.369 1.00 0.17 H new ATOM 0 HB1 ALA S 12 -0.120 -2.181 -4.033 1.00 0.20 H new ATOM 0 HB2 ALA S 12 -1.477 -3.312 -4.253 1.00 0.20 H new ATOM 0 HB3 ALA S 12 -1.074 -2.712 -2.627 1.00 0.20 H new ATOM 194 N ALA S 13 1.197 -3.544 -1.247 1.00 0.15 N ATOM 195 CA ALA S 13 2.258 -3.179 -0.321 1.00 0.15 C ATOM 196 C ALA S 13 3.359 -4.224 -0.389 1.00 0.13 C ATOM 197 O ALA S 13 4.530 -3.894 -0.567 1.00 0.12 O ATOM 198 CB ALA S 13 1.728 -3.054 1.098 1.00 0.18 C ATOM 0 H ALA S 13 0.266 -3.598 -0.833 1.00 0.15 H new ATOM 0 HA ALA S 13 2.659 -2.207 -0.607 1.00 0.15 H new ATOM 0 HB1 ALA S 13 2.543 -2.780 1.768 1.00 0.18 H new ATOM 0 HB2 ALA S 13 0.957 -2.285 1.132 1.00 0.18 H new ATOM 0 HB3 ALA S 13 1.304 -4.007 1.413 1.00 0.18 H new ATOM 204 N ALA S 14 2.969 -5.485 -0.205 1.00 0.14 N ATOM 205 CA ALA S 14 3.900 -6.604 -0.285 1.00 0.15 C ATOM 206 C ALA S 14 4.892 -6.449 -1.437 1.00 0.13 C ATOM 207 O ALA S 14 6.104 -6.481 -1.222 1.00 0.14 O ATOM 208 CB ALA S 14 3.142 -7.916 -0.421 1.00 0.17 C ATOM 0 H ALA S 14 2.007 -5.756 0.002 1.00 0.14 H new ATOM 0 HA ALA S 14 4.473 -6.612 0.642 1.00 0.15 H new ATOM 0 HB1 ALA S 14 3.851 -8.742 -0.480 1.00 0.17 H new ATOM 0 HB2 ALA S 14 2.495 -8.054 0.445 1.00 0.17 H new ATOM 0 HB3 ALA S 14 2.536 -7.894 -1.327 1.00 0.17 H new ATOM 214 N GLU S 15 4.386 -6.275 -2.660 1.00 0.14 N ATOM 215 CA GLU S 15 5.228 -6.133 -3.845 1.00 0.14 C ATOM 216 C GLU S 15 6.056 -4.852 -3.840 1.00 0.12 C ATOM 217 O GLU S 15 7.054 -4.754 -4.553 1.00 0.13 O ATOM 218 CB GLU S 15 4.363 -6.174 -5.101 1.00 0.18 C ATOM 219 CG GLU S 15 3.864 -7.564 -5.440 1.00 0.31 C ATOM 220 CD GLU S 15 4.973 -8.484 -5.913 1.00 0.87 C ATOM 221 OE1 GLU S 15 5.600 -9.146 -5.059 1.00 1.13 O ATOM 222 OE2 GLU S 15 5.215 -8.542 -7.137 1.00 1.28 O ATOM 0 H GLU S 15 3.386 -6.229 -2.854 1.00 0.14 H new ATOM 0 HA GLU S 15 5.929 -6.968 -3.835 1.00 0.14 H new ATOM 0 HB2 GLU S 15 3.508 -5.511 -4.967 1.00 0.18 H new ATOM 0 HB3 GLU S 15 4.938 -5.787 -5.942 1.00 0.18 H new ATOM 0 HG2 GLU S 15 3.387 -7.999 -4.562 1.00 0.31 H new ATOM 0 HG3 GLU S 15 3.101 -7.493 -6.215 1.00 0.31 H new ATOM 229 N ALA S 16 5.658 -3.875 -3.031 1.00 0.11 N ATOM 230 CA ALA S 16 6.372 -2.604 -3.002 1.00 0.12 C ATOM 231 C ALA S 16 7.536 -2.713 -2.037 1.00 0.10 C ATOM 232 O ALA S 16 8.583 -2.090 -2.215 1.00 0.11 O ATOM 233 CB ALA S 16 5.443 -1.471 -2.592 1.00 0.14 C ATOM 0 H ALA S 16 4.860 -3.936 -2.398 1.00 0.11 H new ATOM 0 HA ALA S 16 6.747 -2.380 -4.001 1.00 0.12 H new ATOM 0 HB1 ALA S 16 5.998 -0.533 -2.577 1.00 0.14 H new ATOM 0 HB2 ALA S 16 4.623 -1.397 -3.306 1.00 0.14 H new ATOM 0 HB3 ALA S 16 5.042 -1.671 -1.598 1.00 0.14 H new ATOM 239 N LYS S 17 7.325 -3.523 -1.011 1.00 0.09 N ATOM 240 CA LYS S 17 8.339 -3.759 -0.002 1.00 0.08 C ATOM 241 C LYS S 17 9.376 -4.747 -0.524 1.00 0.09 C ATOM 242 O LYS S 17 10.556 -4.666 -0.207 1.00 0.10 O ATOM 243 CB LYS S 17 7.711 -4.289 1.286 1.00 0.10 C ATOM 244 CG LYS S 17 6.980 -3.228 2.091 1.00 0.10 C ATOM 245 CD LYS S 17 7.952 -2.239 2.717 1.00 0.11 C ATOM 246 CE LYS S 17 7.227 -1.215 3.577 1.00 0.14 C ATOM 247 NZ LYS S 17 6.236 -0.431 2.789 1.00 1.35 N ATOM 0 H LYS S 17 6.453 -4.030 -0.857 1.00 0.09 H new ATOM 0 HA LYS S 17 8.829 -2.811 0.220 1.00 0.08 H new ATOM 0 HB2 LYS S 17 7.013 -5.089 1.037 1.00 0.10 H new ATOM 0 HB3 LYS S 17 8.492 -4.729 1.906 1.00 0.10 H new ATOM 0 HG2 LYS S 17 6.282 -2.695 1.445 1.00 0.10 H new ATOM 0 HG3 LYS S 17 6.390 -3.705 2.873 1.00 0.10 H new ATOM 0 HD2 LYS S 17 8.679 -2.777 3.325 1.00 0.11 H new ATOM 0 HD3 LYS S 17 8.509 -1.728 1.932 1.00 0.11 H new ATOM 0 HE2 LYS S 17 6.719 -1.723 4.396 1.00 0.14 H new ATOM 0 HE3 LYS S 17 7.954 -0.537 4.024 1.00 0.14 H new ATOM 0 HZ1 LYS S 17 5.912 0.383 3.350 1.00 1.35 H new ATOM 0 HZ2 LYS S 17 6.680 -0.092 1.912 1.00 1.35 H new ATOM 0 HZ3 LYS S 17 5.423 -1.035 2.555 1.00 1.35 H new ATOM 261 N ASP S 18 8.928 -5.680 -1.339 1.00 0.09 N ATOM 262 CA ASP S 18 9.828 -6.673 -1.896 1.00 0.10 C ATOM 263 C ASP S 18 10.633 -6.074 -3.040 1.00 0.11 C ATOM 264 O ASP S 18 11.793 -6.398 -3.232 1.00 0.13 O ATOM 265 CB ASP S 18 9.048 -7.896 -2.385 1.00 0.11 C ATOM 266 CG ASP S 18 8.578 -8.780 -1.247 1.00 1.10 C ATOM 267 OD1 ASP S 18 7.375 -8.729 -0.914 1.00 2.14 O ATOM 268 OD2 ASP S 18 9.412 -9.520 -0.686 1.00 0.95 O ATOM 0 H ASP S 18 7.955 -5.773 -1.630 1.00 0.09 H new ATOM 0 HA ASP S 18 10.514 -6.991 -1.111 1.00 0.10 H new ATOM 0 HB2 ASP S 18 8.185 -7.565 -2.963 1.00 0.11 H new ATOM 0 HB3 ASP S 18 9.678 -8.479 -3.057 1.00 0.11 H new ATOM 273 N ASN S 19 10.044 -5.103 -3.712 1.00 0.11 N ATOM 274 CA ASN S 19 10.718 -4.521 -4.865 1.00 0.13 C ATOM 275 C ASN S 19 11.645 -3.383 -4.452 1.00 0.13 C ATOM 276 O ASN S 19 12.886 -3.516 -4.469 1.00 0.14 O ATOM 277 CB ASN S 19 9.692 -4.014 -5.880 1.00 0.14 C ATOM 278 CG ASN S 19 10.342 -3.507 -7.154 1.00 1.11 C ATOM 279 OD1 ASN S 19 11.401 -3.987 -7.557 1.00 2.00 O ATOM 280 ND2 ASN S 19 9.706 -2.533 -7.793 1.00 1.74 N ATOM 0 H ASN S 19 9.130 -4.708 -3.492 1.00 0.11 H new ATOM 0 HA ASN S 19 11.323 -5.302 -5.324 1.00 0.13 H new ATOM 0 HB2 ASN S 19 8.998 -4.818 -6.124 1.00 0.14 H new ATOM 0 HB3 ASN S 19 9.105 -3.213 -5.431 1.00 0.14 H new ATOM 0 HD21 ASN S 19 10.093 -2.151 -8.656 1.00 1.74 H new ATOM 0 HD22 ASN S 19 8.830 -2.166 -7.421 1.00 1.74 H new ATOM 287 N VAL S 20 11.038 -2.313 -3.957 1.00 0.12 N ATOM 288 CA VAL S 20 11.789 -1.142 -3.564 1.00 0.13 C ATOM 289 C VAL S 20 12.338 -1.268 -2.165 1.00 0.12 C ATOM 290 O VAL S 20 13.406 -0.751 -1.884 1.00 0.12 O ATOM 291 CB VAL S 20 10.951 0.144 -3.643 1.00 0.15 C ATOM 292 CG1 VAL S 20 11.861 1.362 -3.624 1.00 0.15 C ATOM 293 CG2 VAL S 20 10.074 0.148 -4.882 1.00 0.19 C ATOM 0 H VAL S 20 10.030 -2.237 -3.821 1.00 0.12 H new ATOM 0 HA VAL S 20 12.613 -1.075 -4.275 1.00 0.13 H new ATOM 0 HB VAL S 20 10.296 0.182 -2.772 1.00 0.15 H new ATOM 0 HG11 VAL S 20 11.258 2.268 -3.680 1.00 0.15 H new ATOM 0 HG12 VAL S 20 12.440 1.369 -2.701 1.00 0.15 H new ATOM 0 HG13 VAL S 20 12.538 1.324 -4.477 1.00 0.15 H new ATOM 0 HG21 VAL S 20 9.492 1.069 -4.913 1.00 0.19 H new ATOM 0 HG22 VAL S 20 10.701 0.085 -5.772 1.00 0.19 H new ATOM 0 HG23 VAL S 20 9.399 -0.707 -4.853 1.00 0.19 H new ATOM 297 N HIS S 21 11.648 -1.980 -1.285 1.00 0.11 N ATOM 298 CA HIS S 21 12.143 -2.085 0.069 1.00 0.11 C ATOM 299 C HIS S 21 13.188 -3.175 0.156 1.00 0.11 C ATOM 300 O HIS S 21 14.104 -3.072 0.970 1.00 0.12 O ATOM 301 CB HIS S 21 11.032 -2.318 1.088 1.00 0.12 C ATOM 302 CG HIS S 21 11.348 -1.771 2.446 1.00 0.16 C ATOM 303 ND1 HIS S 21 11.831 -0.495 2.650 1.00 1.17 N ATOM 304 CD2 HIS S 21 11.251 -2.333 3.674 1.00 1.00 C ATOM 305 CE1 HIS S 21 12.020 -0.298 3.943 1.00 0.89 C ATOM 306 NE2 HIS S 21 11.674 -1.398 4.585 1.00 0.52 N ATOM 0 H HIS S 21 10.777 -2.474 -1.478 1.00 0.11 H new ATOM 0 HA HIS S 21 12.597 -1.127 0.322 1.00 0.11 H new ATOM 0 HB2 HIS S 21 10.113 -1.859 0.724 1.00 0.12 H new ATOM 0 HB3 HIS S 21 10.843 -3.388 1.170 1.00 0.12 H new ATOM 0 HD2 HIS S 21 10.905 -3.332 3.895 1.00 1.00 H new ATOM 0 HE1 HIS S 21 12.394 0.608 4.397 1.00 0.89 H new ATOM 0 HE2 HIS S 21 11.714 -1.532 5.595 1.00 0.52 H new ATOM 315 N ASP S 22 13.085 -4.233 -0.670 1.00 0.12 N ATOM 316 CA ASP S 22 14.103 -5.252 -0.601 1.00 0.14 C ATOM 317 C ASP S 22 15.435 -4.589 -0.857 1.00 0.14 C ATOM 318 O ASP S 22 16.312 -4.624 0.011 1.00 0.15 O ATOM 319 CB ASP S 22 13.853 -6.374 -1.594 1.00 0.16 C ATOM 320 CG ASP S 22 14.844 -7.513 -1.445 1.00 0.19 C ATOM 321 OD1 ASP S 22 14.513 -8.501 -0.757 1.00 0.26 O ATOM 322 OD2 ASP S 22 15.951 -7.415 -2.014 1.00 0.24 O ATOM 0 H ASP S 22 12.343 -4.386 -1.353 1.00 0.12 H new ATOM 0 HA ASP S 22 14.090 -5.714 0.386 1.00 0.14 H new ATOM 0 HB2 ASP S 22 12.841 -6.757 -1.458 1.00 0.16 H new ATOM 0 HB3 ASP S 22 13.910 -5.977 -2.608 1.00 0.16 H new ATOM 327 N LYS S 23 15.617 -3.974 -2.037 1.00 0.14 N ATOM 328 CA LYS S 23 16.859 -3.261 -2.296 1.00 0.16 C ATOM 329 C LYS S 23 17.187 -2.239 -1.216 1.00 0.12 C ATOM 330 O LYS S 23 18.348 -2.095 -0.836 1.00 0.14 O ATOM 331 CB LYS S 23 16.762 -2.547 -3.646 1.00 0.20 C ATOM 332 CG LYS S 23 15.576 -1.593 -3.735 1.00 0.28 C ATOM 333 CD LYS S 23 15.372 -1.076 -5.151 1.00 0.71 C ATOM 334 CE LYS S 23 16.247 0.133 -5.438 1.00 0.31 C ATOM 335 NZ LYS S 23 16.096 0.607 -6.841 1.00 0.74 N ATOM 0 H LYS S 23 14.939 -3.960 -2.799 1.00 0.14 H new ATOM 0 HA LYS S 23 17.660 -4.001 -2.302 1.00 0.16 H new ATOM 0 HB2 LYS S 23 17.682 -1.990 -3.823 1.00 0.20 H new ATOM 0 HB3 LYS S 23 16.682 -3.291 -4.439 1.00 0.20 H new ATOM 0 HG2 LYS S 23 14.673 -2.104 -3.401 1.00 0.28 H new ATOM 0 HG3 LYS S 23 15.735 -0.752 -3.060 1.00 0.28 H new ATOM 0 HD2 LYS S 23 15.600 -1.868 -5.864 1.00 0.71 H new ATOM 0 HD3 LYS S 23 14.325 -0.810 -5.294 1.00 0.71 H new ATOM 0 HE2 LYS S 23 15.988 0.940 -4.752 1.00 0.31 H new ATOM 0 HE3 LYS S 23 17.290 -0.121 -5.251 1.00 0.31 H new ATOM 0 HZ1 LYS S 23 16.709 1.433 -6.996 1.00 0.74 H new ATOM 0 HZ2 LYS S 23 16.368 -0.154 -7.496 1.00 0.74 H new ATOM 0 HZ3 LYS S 23 15.106 0.874 -7.013 1.00 0.74 H new ATOM 349 N ILE S 24 16.179 -1.523 -0.719 1.00 0.09 N ATOM 350 CA ILE S 24 16.415 -0.495 0.283 1.00 0.08 C ATOM 351 C ILE S 24 16.987 -1.042 1.588 1.00 0.09 C ATOM 352 O ILE S 24 18.129 -0.741 1.921 1.00 0.10 O ATOM 353 CB ILE S 24 15.122 0.281 0.594 1.00 0.09 C ATOM 354 CG1 ILE S 24 14.753 1.215 -0.559 1.00 0.09 C ATOM 355 CG2 ILE S 24 15.289 1.074 1.863 1.00 0.12 C ATOM 356 CD1 ILE S 24 13.396 1.878 -0.396 1.00 0.11 C ATOM 0 H ILE S 24 15.203 -1.637 -0.993 1.00 0.09 H new ATOM 0 HA ILE S 24 17.159 0.171 -0.154 1.00 0.08 H new ATOM 0 HB ILE S 24 14.315 -0.440 0.723 1.00 0.09 H new ATOM 0 HG12 ILE S 24 15.517 1.988 -0.648 1.00 0.09 H new ATOM 0 HG13 ILE S 24 14.762 0.649 -1.491 1.00 0.09 H new ATOM 0 HG21 ILE S 24 14.369 1.620 2.075 1.00 0.12 H new ATOM 0 HG22 ILE S 24 15.508 0.397 2.689 1.00 0.12 H new ATOM 0 HG23 ILE S 24 16.111 1.780 1.745 1.00 0.12 H new ATOM 0 HD11 ILE S 24 13.202 2.526 -1.251 1.00 0.11 H new ATOM 0 HD12 ILE S 24 12.622 1.113 -0.338 1.00 0.11 H new ATOM 0 HD13 ILE S 24 13.389 2.472 0.518 1.00 0.11 H new ATOM 363 N GLN S 25 16.206 -1.840 2.321 1.00 0.10 N ATOM 364 CA GLN S 25 16.678 -2.384 3.596 1.00 0.13 C ATOM 365 C GLN S 25 18.165 -2.691 3.494 1.00 0.14 C ATOM 366 O GLN S 25 18.982 -2.228 4.290 1.00 0.15 O ATOM 367 CB GLN S 25 15.910 -3.659 3.965 1.00 0.14 C ATOM 368 CG GLN S 25 14.395 -3.499 3.977 1.00 0.14 C ATOM 369 CD GLN S 25 13.701 -4.559 4.813 1.00 0.34 C ATOM 370 OE1 GLN S 25 12.574 -4.958 4.517 1.00 1.19 O ATOM 371 NE2 GLN S 25 14.367 -5.020 5.866 1.00 1.09 N ATOM 0 H GLN S 25 15.261 -2.120 2.060 1.00 0.10 H new ATOM 0 HA GLN S 25 16.506 -1.643 4.377 1.00 0.13 H new ATOM 0 HB2 GLN S 25 16.175 -4.446 3.258 1.00 0.14 H new ATOM 0 HB3 GLN S 25 16.236 -3.993 4.950 1.00 0.14 H new ATOM 0 HG2 GLN S 25 14.141 -2.512 4.365 1.00 0.14 H new ATOM 0 HG3 GLN S 25 14.021 -3.546 2.954 1.00 0.14 H new ATOM 0 HE21 GLN S 25 15.299 -4.663 6.076 1.00 1.09 H new ATOM 0 HE22 GLN S 25 13.946 -5.731 6.464 1.00 1.09 H new ATOM 380 N GLU S 26 18.478 -3.488 2.499 1.00 0.14 N ATOM 381 CA GLU S 26 19.858 -3.853 2.230 1.00 0.16 C ATOM 382 C GLU S 26 20.749 -2.603 2.095 1.00 0.15 C ATOM 383 O GLU S 26 21.651 -2.385 2.904 1.00 0.17 O ATOM 384 CB GLU S 26 19.943 -4.692 0.954 1.00 0.17 C ATOM 385 CG GLU S 26 21.350 -5.170 0.630 1.00 0.71 C ATOM 386 CD GLU S 26 21.929 -6.055 1.715 1.00 1.33 C ATOM 387 OE1 GLU S 26 21.693 -7.281 1.672 1.00 1.09 O ATOM 388 OE2 GLU S 26 22.619 -5.522 2.610 1.00 2.39 O ATOM 0 H GLU S 26 17.798 -3.899 1.859 1.00 0.14 H new ATOM 0 HA GLU S 26 20.220 -4.441 3.073 1.00 0.16 H new ATOM 0 HB2 GLU S 26 19.289 -5.558 1.055 1.00 0.17 H new ATOM 0 HB3 GLU S 26 19.567 -4.104 0.117 1.00 0.17 H new ATOM 0 HG2 GLU S 26 21.336 -5.718 -0.312 1.00 0.71 H new ATOM 0 HG3 GLU S 26 21.999 -4.306 0.486 1.00 0.71 H new ATOM 395 N LEU S 27 20.486 -1.795 1.067 1.00 0.14 N ATOM 396 CA LEU S 27 21.278 -0.584 0.782 1.00 0.14 C ATOM 397 C LEU S 27 20.756 0.737 1.378 1.00 0.12 C ATOM 398 O LEU S 27 21.431 1.401 2.165 1.00 0.13 O ATOM 399 CB LEU S 27 21.346 -0.389 -0.726 1.00 0.15 C ATOM 400 CG LEU S 27 21.700 -1.635 -1.534 1.00 0.20 C ATOM 401 CD1 LEU S 27 21.320 -1.432 -2.990 1.00 0.47 C ATOM 402 CD2 LEU S 27 23.181 -1.956 -1.405 1.00 0.61 C ATOM 0 H LEU S 27 19.724 -1.955 0.408 1.00 0.14 H new ATOM 0 HA LEU S 27 22.240 -0.775 1.257 1.00 0.14 H new ATOM 0 HB2 LEU S 27 20.382 -0.016 -1.070 1.00 0.15 H new ATOM 0 HB3 LEU S 27 22.083 0.385 -0.942 1.00 0.15 H new ATOM 0 HG LEU S 27 21.137 -2.481 -1.139 1.00 0.20 H new ATOM 0 HD11 LEU S 27 21.575 -2.325 -3.561 1.00 0.47 H new ATOM 0 HD12 LEU S 27 20.248 -1.248 -3.064 1.00 0.47 H new ATOM 0 HD13 LEU S 27 21.863 -0.577 -3.392 1.00 0.47 H new ATOM 0 HD21 LEU S 27 23.412 -2.847 -1.988 1.00 0.61 H new ATOM 0 HD22 LEU S 27 23.769 -1.117 -1.776 1.00 0.61 H new ATOM 0 HD23 LEU S 27 23.425 -2.134 -0.358 1.00 0.61 H new ATOM 414 N LYS S 28 19.539 1.082 0.972 1.00 0.11 N ATOM 415 CA LYS S 28 18.876 2.367 1.266 1.00 0.11 C ATOM 416 C LYS S 28 18.172 2.495 2.621 1.00 0.12 C ATOM 417 O LYS S 28 17.702 3.584 2.947 1.00 0.14 O ATOM 418 CB LYS S 28 17.854 2.657 0.179 1.00 0.12 C ATOM 419 CG LYS S 28 18.434 2.712 -1.219 1.00 0.14 C ATOM 420 CD LYS S 28 18.254 1.389 -1.936 1.00 0.13 C ATOM 421 CE LYS S 28 18.821 1.431 -3.346 1.00 0.21 C ATOM 422 NZ LYS S 28 18.174 2.485 -4.176 1.00 1.31 N ATOM 0 H LYS S 28 18.959 0.460 0.409 1.00 0.11 H new ATOM 0 HA LYS S 28 19.696 3.084 1.302 1.00 0.11 H new ATOM 0 HB2 LYS S 28 17.080 1.890 0.209 1.00 0.12 H new ATOM 0 HB3 LYS S 28 17.369 3.608 0.397 1.00 0.12 H new ATOM 0 HG2 LYS S 28 17.949 3.506 -1.787 1.00 0.14 H new ATOM 0 HG3 LYS S 28 19.494 2.960 -1.167 1.00 0.14 H new ATOM 0 HD2 LYS S 28 18.746 0.598 -1.369 1.00 0.13 H new ATOM 0 HD3 LYS S 28 17.194 1.139 -1.978 1.00 0.13 H new ATOM 0 HE2 LYS S 28 19.895 1.614 -3.300 1.00 0.21 H new ATOM 0 HE3 LYS S 28 18.683 0.460 -3.821 1.00 0.21 H new ATOM 0 HZ1 LYS S 28 18.265 2.239 -5.182 1.00 1.31 H new ATOM 0 HZ2 LYS S 28 17.167 2.554 -3.926 1.00 1.31 H new ATOM 0 HZ3 LYS S 28 18.638 3.399 -4.000 1.00 1.31 H new ATOM 436 N ASP S 29 18.056 1.414 3.378 1.00 0.12 N ATOM 437 CA ASP S 29 17.275 1.406 4.628 1.00 0.14 C ATOM 438 C ASP S 29 17.301 2.714 5.436 1.00 0.17 C ATOM 439 O ASP S 29 16.391 2.945 6.233 1.00 0.19 O ATOM 440 CB ASP S 29 17.768 0.275 5.527 1.00 0.16 C ATOM 441 CG ASP S 29 16.918 0.112 6.772 1.00 1.17 C ATOM 442 OD1 ASP S 29 15.907 -0.617 6.709 1.00 2.17 O ATOM 443 OD2 ASP S 29 17.264 0.715 7.810 1.00 1.10 O ATOM 0 H ASP S 29 18.493 0.520 3.155 1.00 0.12 H new ATOM 0 HA ASP S 29 16.241 1.269 4.311 1.00 0.14 H new ATOM 0 HB2 ASP S 29 17.766 -0.659 4.965 1.00 0.16 H new ATOM 0 HB3 ASP S 29 18.800 0.470 5.818 1.00 0.16 H new ATOM 448 N ASP S 30 18.302 3.569 5.261 1.00 0.18 N ATOM 449 CA ASP S 30 18.329 4.816 6.029 1.00 0.21 C ATOM 450 C ASP S 30 17.573 5.950 5.316 1.00 0.22 C ATOM 451 O ASP S 30 16.474 6.332 5.715 1.00 0.23 O ATOM 452 CB ASP S 30 19.776 5.240 6.284 1.00 0.23 C ATOM 453 CG ASP S 30 19.870 6.515 7.098 1.00 1.12 C ATOM 454 OD1 ASP S 30 19.922 6.422 8.343 1.00 1.04 O ATOM 455 OD2 ASP S 30 19.891 7.606 6.491 1.00 2.14 O ATOM 0 H ASP S 30 19.082 3.434 4.618 1.00 0.18 H new ATOM 0 HA ASP S 30 17.825 4.628 6.977 1.00 0.21 H new ATOM 0 HB2 ASP S 30 20.300 4.439 6.806 1.00 0.23 H new ATOM 0 HB3 ASP S 30 20.283 5.383 5.330 1.00 0.23 H new ATOM 460 N VAL S 31 18.195 6.477 4.262 1.00 0.21 N ATOM 461 CA VAL S 31 17.606 7.567 3.468 1.00 0.23 C ATOM 462 C VAL S 31 16.709 7.076 2.331 1.00 0.21 C ATOM 463 O VAL S 31 15.525 7.412 2.258 1.00 0.23 O ATOM 464 CB VAL S 31 18.725 8.450 2.872 1.00 0.24 C ATOM 465 CG1 VAL S 31 19.727 7.614 2.083 1.00 1.32 C ATOM 466 CG2 VAL S 31 18.141 9.558 2.006 1.00 1.26 C ATOM 0 H VAL S 31 19.110 6.169 3.933 1.00 0.21 H new ATOM 0 HA VAL S 31 16.980 8.137 4.154 1.00 0.23 H new ATOM 0 HB VAL S 31 19.259 8.914 3.701 1.00 0.24 H new ATOM 0 HG11 VAL S 31 20.502 8.263 1.676 1.00 1.32 H new ATOM 0 HG12 VAL S 31 20.182 6.874 2.742 1.00 1.32 H new ATOM 0 HG13 VAL S 31 19.214 7.106 1.267 1.00 1.32 H new ATOM 0 HG21 VAL S 31 18.949 10.165 1.598 1.00 1.26 H new ATOM 0 HG22 VAL S 31 17.570 9.118 1.189 1.00 1.26 H new ATOM 0 HG23 VAL S 31 17.485 10.185 2.610 1.00 1.26 H new ATOM 470 N GLY S 32 17.300 6.292 1.458 1.00 0.19 N ATOM 471 CA GLY S 32 16.580 5.756 0.313 1.00 0.18 C ATOM 472 C GLY S 32 15.315 5.015 0.720 1.00 0.17 C ATOM 473 O GLY S 32 14.445 4.748 -0.109 1.00 0.18 O ATOM 0 H GLY S 32 18.278 6.008 1.514 1.00 0.19 H new ATOM 0 HA2 GLY S 32 16.319 6.570 -0.363 1.00 0.18 H new ATOM 0 HA3 GLY S 32 17.232 5.080 -0.239 1.00 0.18 H new ATOM 477 N ASN S 33 15.233 4.683 2.005 1.00 0.18 N ATOM 478 CA ASN S 33 14.091 3.956 2.564 1.00 0.19 C ATOM 479 C ASN S 33 12.746 4.604 2.273 1.00 0.23 C ATOM 480 O ASN S 33 11.706 4.044 2.620 1.00 0.26 O ATOM 481 CB ASN S 33 14.264 3.785 4.071 1.00 0.23 C ATOM 482 CG ASN S 33 14.038 5.077 4.830 1.00 1.14 C ATOM 483 OD1 ASN S 33 14.237 6.168 4.295 1.00 2.05 O ATOM 484 ND2 ASN S 33 13.623 4.961 6.086 1.00 1.79 N ATOM 0 H ASN S 33 15.954 4.909 2.690 1.00 0.18 H new ATOM 0 HA ASN S 33 14.080 2.985 2.068 1.00 0.19 H new ATOM 0 HB2 ASN S 33 13.566 3.029 4.430 1.00 0.23 H new ATOM 0 HB3 ASN S 33 15.268 3.416 4.279 1.00 0.23 H new ATOM 0 HD21 ASN S 33 13.456 5.796 6.647 1.00 1.79 H new ATOM 0 HD22 ASN S 33 13.471 4.037 6.489 1.00 1.79 H new ATOM 491 N LYS S 34 12.746 5.766 1.648 1.00 0.25 N ATOM 492 CA LYS S 34 11.494 6.420 1.323 1.00 0.30 C ATOM 493 C LYS S 34 10.965 5.880 0.000 1.00 0.28 C ATOM 494 O LYS S 34 9.768 5.640 -0.151 1.00 0.43 O ATOM 495 CB LYS S 34 11.671 7.939 1.257 1.00 0.35 C ATOM 496 CG LYS S 34 10.410 8.717 1.608 1.00 0.71 C ATOM 497 CD LYS S 34 9.381 8.657 0.493 1.00 0.43 C ATOM 498 CE LYS S 34 7.975 8.911 1.013 1.00 0.74 C ATOM 499 NZ LYS S 34 7.834 10.273 1.597 1.00 1.04 N ATOM 0 H LYS S 34 13.585 6.270 1.359 1.00 0.25 H new ATOM 0 HA LYS S 34 10.770 6.206 2.110 1.00 0.30 H new ATOM 0 HB2 LYS S 34 12.470 8.233 1.938 1.00 0.35 H new ATOM 0 HB3 LYS S 34 11.990 8.216 0.252 1.00 0.35 H new ATOM 0 HG2 LYS S 34 9.977 8.314 2.524 1.00 0.71 H new ATOM 0 HG3 LYS S 34 10.668 9.757 1.808 1.00 0.71 H new ATOM 0 HD2 LYS S 34 9.626 9.396 -0.269 1.00 0.43 H new ATOM 0 HD3 LYS S 34 9.421 7.679 0.013 1.00 0.43 H new ATOM 0 HE2 LYS S 34 7.260 8.790 0.199 1.00 0.74 H new ATOM 0 HE3 LYS S 34 7.728 8.165 1.768 1.00 0.74 H new ATOM 0 HZ1 LYS S 34 6.848 10.423 1.893 1.00 1.04 H new ATOM 0 HZ2 LYS S 34 8.461 10.364 2.422 1.00 1.04 H new ATOM 0 HZ3 LYS S 34 8.094 10.985 0.885 1.00 1.04 H new ATOM 513 N ALA S 35 11.885 5.667 -0.940 1.00 0.19 N ATOM 514 CA ALA S 35 11.555 5.158 -2.268 1.00 0.19 C ATOM 515 C ALA S 35 10.481 4.074 -2.223 1.00 0.16 C ATOM 516 O ALA S 35 9.634 4.003 -3.114 1.00 0.18 O ATOM 517 CB ALA S 35 12.811 4.639 -2.949 1.00 0.24 C ATOM 0 H ALA S 35 12.880 5.843 -0.801 1.00 0.19 H new ATOM 0 HA ALA S 35 11.144 5.986 -2.846 1.00 0.19 H new ATOM 0 HB1 ALA S 35 12.558 4.261 -3.939 1.00 0.24 H new ATOM 0 HB2 ALA S 35 13.535 5.449 -3.044 1.00 0.24 H new ATOM 0 HB3 ALA S 35 13.242 3.835 -2.353 1.00 0.24 H new ATOM 523 N ALA S 36 10.507 3.226 -1.195 1.00 0.12 N ATOM 524 CA ALA S 36 9.501 2.177 -1.072 1.00 0.13 C ATOM 525 C ALA S 36 8.147 2.818 -0.811 1.00 0.21 C ATOM 526 O ALA S 36 7.226 2.706 -1.624 1.00 0.59 O ATOM 527 CB ALA S 36 9.868 1.193 0.036 1.00 0.20 C ATOM 0 H ALA S 36 11.202 3.245 -0.448 1.00 0.12 H new ATOM 0 HA ALA S 36 9.456 1.610 -2.002 1.00 0.13 H new ATOM 0 HB1 ALA S 36 9.101 0.421 0.106 1.00 0.20 H new ATOM 0 HB2 ALA S 36 10.828 0.730 -0.192 1.00 0.20 H new ATOM 0 HB3 ALA S 36 9.937 1.724 0.986 1.00 0.20 H new ATOM 533 N GLU S 37 8.028 3.477 0.341 1.00 0.32 N ATOM 534 CA GLU S 37 6.809 4.188 0.708 1.00 0.32 C ATOM 535 C GLU S 37 6.263 5.020 -0.451 1.00 0.23 C ATOM 536 O GLU S 37 5.084 5.373 -0.463 1.00 0.21 O ATOM 537 CB GLU S 37 7.080 5.090 1.914 1.00 0.42 C ATOM 538 CG GLU S 37 7.682 4.355 3.101 1.00 0.46 C ATOM 539 CD GLU S 37 7.867 5.250 4.310 1.00 1.23 C ATOM 540 OE1 GLU S 37 8.932 5.895 4.414 1.00 2.24 O ATOM 541 OE2 GLU S 37 6.948 5.307 5.154 1.00 1.13 O ATOM 0 H GLU S 37 8.769 3.532 1.040 1.00 0.32 H new ATOM 0 HA GLU S 37 6.055 3.444 0.964 1.00 0.32 H new ATOM 0 HB2 GLU S 37 7.755 5.891 1.613 1.00 0.42 H new ATOM 0 HB3 GLU S 37 6.146 5.559 2.223 1.00 0.42 H new ATOM 0 HG2 GLU S 37 7.038 3.517 3.369 1.00 0.46 H new ATOM 0 HG3 GLU S 37 8.646 3.936 2.813 1.00 0.46 H new ATOM 548 N VAL S 38 7.116 5.335 -1.424 1.00 0.25 N ATOM 549 CA VAL S 38 6.692 6.124 -2.573 1.00 0.25 C ATOM 550 C VAL S 38 5.786 5.293 -3.471 1.00 0.21 C ATOM 551 O VAL S 38 4.691 5.726 -3.838 1.00 0.18 O ATOM 552 CB VAL S 38 7.897 6.625 -3.393 1.00 0.36 C ATOM 553 CG1 VAL S 38 7.430 7.440 -4.590 1.00 0.39 C ATOM 554 CG2 VAL S 38 8.831 7.441 -2.518 1.00 0.45 C ATOM 0 H VAL S 38 8.097 5.057 -1.438 1.00 0.25 H new ATOM 0 HA VAL S 38 6.149 6.990 -2.194 1.00 0.25 H new ATOM 0 HB VAL S 38 8.445 5.759 -3.765 1.00 0.36 H new ATOM 0 HG11 VAL S 38 8.296 7.784 -5.156 1.00 0.39 H new ATOM 0 HG12 VAL S 38 6.802 6.820 -5.230 1.00 0.39 H new ATOM 0 HG13 VAL S 38 6.857 8.300 -4.243 1.00 0.39 H new ATOM 0 HG21 VAL S 38 9.677 7.787 -3.112 1.00 0.45 H new ATOM 0 HG22 VAL S 38 8.294 8.300 -2.115 1.00 0.45 H new ATOM 0 HG23 VAL S 38 9.194 6.822 -1.697 1.00 0.45 H new ATOM 558 N ARG S 39 6.263 4.107 -3.844 1.00 0.25 N ATOM 559 CA ARG S 39 5.484 3.204 -4.681 1.00 0.30 C ATOM 560 C ARG S 39 4.082 3.026 -4.108 1.00 0.31 C ATOM 561 O ARG S 39 3.109 2.881 -4.849 1.00 0.37 O ATOM 562 CB ARG S 39 6.180 1.845 -4.798 1.00 0.41 C ATOM 563 CG ARG S 39 5.678 0.997 -5.960 1.00 0.53 C ATOM 564 CD ARG S 39 4.446 0.190 -5.578 1.00 0.36 C ATOM 565 NE ARG S 39 3.853 -0.481 -6.731 1.00 0.63 N ATOM 566 CZ ARG S 39 2.777 -1.260 -6.657 1.00 0.88 C ATOM 567 NH1 ARG S 39 2.183 -1.468 -5.490 1.00 1.02 N ATOM 568 NH2 ARG S 39 2.295 -1.832 -7.752 1.00 1.24 N ATOM 0 H ARG S 39 7.182 3.752 -3.580 1.00 0.25 H new ATOM 0 HA ARG S 39 5.404 3.642 -5.676 1.00 0.30 H new ATOM 0 HB2 ARG S 39 7.252 2.005 -4.913 1.00 0.41 H new ATOM 0 HB3 ARG S 39 6.038 1.293 -3.869 1.00 0.41 H new ATOM 0 HG2 ARG S 39 5.442 1.642 -6.806 1.00 0.53 H new ATOM 0 HG3 ARG S 39 6.469 0.321 -6.285 1.00 0.53 H new ATOM 0 HD2 ARG S 39 4.717 -0.552 -4.827 1.00 0.36 H new ATOM 0 HD3 ARG S 39 3.707 0.850 -5.123 1.00 0.36 H new ATOM 0 HE ARG S 39 4.288 -0.345 -7.644 1.00 0.63 H new ATOM 0 HH11 ARG S 39 2.551 -1.030 -4.645 1.00 1.02 H new ATOM 0 HH12 ARG S 39 1.358 -2.066 -5.437 1.00 1.02 H new ATOM 0 HH21 ARG S 39 2.749 -1.675 -8.652 1.00 1.24 H new ATOM 0 HH22 ARG S 39 1.470 -2.429 -7.695 1.00 1.24 H new ATOM 582 N ASP S 40 3.983 3.051 -2.781 1.00 0.31 N ATOM 583 CA ASP S 40 2.701 2.887 -2.107 1.00 0.37 C ATOM 584 C ASP S 40 1.865 4.162 -2.188 1.00 0.32 C ATOM 585 O ASP S 40 0.638 4.112 -2.135 1.00 0.39 O ATOM 586 CB ASP S 40 2.921 2.507 -0.643 1.00 0.46 C ATOM 587 CG ASP S 40 1.619 2.369 0.123 1.00 0.57 C ATOM 588 OD1 ASP S 40 1.158 3.379 0.695 1.00 0.54 O ATOM 589 OD2 ASP S 40 1.061 1.252 0.149 1.00 0.71 O ATOM 0 H ASP S 40 4.776 3.183 -2.153 1.00 0.31 H new ATOM 0 HA ASP S 40 2.157 2.089 -2.612 1.00 0.37 H new ATOM 0 HB2 ASP S 40 3.469 1.566 -0.594 1.00 0.46 H new ATOM 0 HB3 ASP S 40 3.542 3.264 -0.164 1.00 0.46 H new ATOM 594 N ALA S 41 2.536 5.302 -2.314 1.00 0.24 N ATOM 595 CA ALA S 41 1.853 6.587 -2.397 1.00 0.24 C ATOM 596 C ALA S 41 0.900 6.630 -3.587 1.00 0.25 C ATOM 597 O ALA S 41 -0.281 6.947 -3.438 1.00 0.28 O ATOM 598 CB ALA S 41 2.868 7.716 -2.487 1.00 0.26 C ATOM 0 H ALA S 41 3.553 5.362 -2.361 1.00 0.24 H new ATOM 0 HA ALA S 41 1.261 6.716 -1.491 1.00 0.24 H new ATOM 0 HB1 ALA S 41 2.346 8.671 -2.549 1.00 0.26 H new ATOM 0 HB2 ALA S 41 3.503 7.706 -1.601 1.00 0.26 H new ATOM 0 HB3 ALA S 41 3.484 7.581 -3.376 1.00 0.26 H new ATOM 604 N VAL S 42 1.420 6.311 -4.768 1.00 0.25 N ATOM 605 CA VAL S 42 0.614 6.314 -5.987 1.00 0.29 C ATOM 606 C VAL S 42 -0.482 5.254 -5.935 1.00 0.29 C ATOM 607 O VAL S 42 -1.647 5.529 -6.232 1.00 0.29 O ATOM 608 CB VAL S 42 1.483 6.069 -7.232 1.00 0.34 C ATOM 609 CG1 VAL S 42 2.242 7.332 -7.608 1.00 0.36 C ATOM 610 CG2 VAL S 42 2.449 4.916 -7.002 1.00 0.35 C ATOM 0 H VAL S 42 2.395 6.047 -4.908 1.00 0.25 H new ATOM 0 HA VAL S 42 0.155 7.300 -6.055 1.00 0.29 H new ATOM 0 HB VAL S 42 0.824 5.800 -8.058 1.00 0.34 H new ATOM 0 HG11 VAL S 42 2.852 7.141 -8.491 1.00 0.36 H new ATOM 0 HG12 VAL S 42 1.533 8.132 -7.823 1.00 0.36 H new ATOM 0 HG13 VAL S 42 2.886 7.630 -6.780 1.00 0.36 H new ATOM 0 HG21 VAL S 42 3.052 4.763 -7.897 1.00 0.35 H new ATOM 0 HG22 VAL S 42 3.101 5.150 -6.161 1.00 0.35 H new ATOM 0 HG23 VAL S 42 1.887 4.008 -6.784 1.00 0.35 H new ATOM 614 N SER S 43 -0.094 4.045 -5.557 1.00 0.30 N ATOM 615 CA SER S 43 -1.033 2.933 -5.459 1.00 0.32 C ATOM 616 C SER S 43 -2.219 3.313 -4.576 1.00 0.28 C ATOM 617 O SER S 43 -3.375 3.209 -4.985 1.00 0.27 O ATOM 618 CB SER S 43 -0.335 1.693 -4.896 1.00 0.34 C ATOM 619 OG SER S 43 0.700 1.254 -5.759 1.00 1.24 O ATOM 0 H SER S 43 0.867 3.807 -5.312 1.00 0.30 H new ATOM 0 HA SER S 43 -1.401 2.704 -6.459 1.00 0.32 H new ATOM 0 HB2 SER S 43 0.078 1.919 -3.913 1.00 0.34 H new ATOM 0 HB3 SER S 43 -1.063 0.893 -4.759 1.00 0.34 H new ATOM 0 HG SER S 43 1.530 1.729 -5.543 1.00 1.24 H new ATOM 625 N SER S 44 -1.909 3.745 -3.358 1.00 0.27 N ATOM 626 CA SER S 44 -2.928 4.156 -2.393 1.00 0.25 C ATOM 627 C SER S 44 -3.902 5.165 -3.001 1.00 0.22 C ATOM 628 O SER S 44 -5.098 5.130 -2.713 1.00 0.21 O ATOM 629 CB SER S 44 -2.272 4.751 -1.146 1.00 0.26 C ATOM 630 OG SER S 44 -1.440 3.801 -0.504 1.00 1.31 O ATOM 0 H SER S 44 -0.953 3.821 -3.012 1.00 0.27 H new ATOM 0 HA SER S 44 -3.493 3.267 -2.113 1.00 0.25 H new ATOM 0 HB2 SER S 44 -1.684 5.626 -1.423 1.00 0.26 H new ATOM 0 HB3 SER S 44 -3.042 5.091 -0.454 1.00 0.26 H new ATOM 0 HG SER S 44 -0.548 3.821 -0.909 1.00 1.31 H new ATOM 636 N THR S 45 -3.390 6.065 -3.838 1.00 0.22 N ATOM 637 CA THR S 45 -4.232 7.073 -4.477 1.00 0.22 C ATOM 638 C THR S 45 -5.344 6.402 -5.276 1.00 0.21 C ATOM 639 O THR S 45 -6.482 6.875 -5.308 1.00 0.19 O ATOM 640 CB THR S 45 -3.413 7.984 -5.414 1.00 0.26 C ATOM 641 OG1 THR S 45 -2.325 8.576 -4.693 1.00 0.74 O ATOM 642 CG2 THR S 45 -4.287 9.078 -6.008 1.00 0.81 C ATOM 0 H THR S 45 -2.403 6.117 -4.088 1.00 0.22 H new ATOM 0 HA THR S 45 -4.663 7.687 -3.686 1.00 0.22 H new ATOM 0 HB THR S 45 -3.022 7.372 -6.227 1.00 0.26 H new ATOM 0 HG1 THR S 45 -1.684 7.880 -4.438 1.00 0.74 H new ATOM 0 HG21 THR S 45 -3.686 9.707 -6.665 1.00 0.81 H new ATOM 0 HG22 THR S 45 -5.097 8.626 -6.580 1.00 0.81 H new ATOM 0 HG23 THR S 45 -4.704 9.686 -5.205 1.00 0.81 H new ATOM 650 N VAL S 46 -4.998 5.285 -5.901 1.00 0.24 N ATOM 651 CA VAL S 46 -5.955 4.523 -6.690 1.00 0.25 C ATOM 652 C VAL S 46 -6.881 3.746 -5.764 1.00 0.23 C ATOM 653 O VAL S 46 -8.087 3.980 -5.734 1.00 0.21 O ATOM 654 CB VAL S 46 -5.244 3.541 -7.641 1.00 0.30 C ATOM 655 CG1 VAL S 46 -6.257 2.774 -8.478 1.00 0.34 C ATOM 656 CG2 VAL S 46 -4.257 4.282 -8.530 1.00 0.32 C ATOM 0 H VAL S 46 -4.060 4.886 -5.877 1.00 0.24 H new ATOM 0 HA VAL S 46 -6.531 5.227 -7.291 1.00 0.25 H new ATOM 0 HB VAL S 46 -4.689 2.821 -7.040 1.00 0.30 H new ATOM 0 HG11 VAL S 46 -5.734 2.086 -9.142 1.00 0.34 H new ATOM 0 HG12 VAL S 46 -6.920 2.210 -7.821 1.00 0.34 H new ATOM 0 HG13 VAL S 46 -6.844 3.475 -9.071 1.00 0.34 H new ATOM 0 HG21 VAL S 46 -3.764 3.573 -9.195 1.00 0.32 H new ATOM 0 HG22 VAL S 46 -4.789 5.026 -9.123 1.00 0.32 H new ATOM 0 HG23 VAL S 46 -3.510 4.778 -7.910 1.00 0.32 H new ATOM 660 N GLU S 47 -6.289 2.814 -5.019 1.00 0.24 N ATOM 661 CA GLU S 47 -7.012 1.994 -4.049 1.00 0.25 C ATOM 662 C GLU S 47 -8.040 2.800 -3.248 1.00 0.19 C ATOM 663 O GLU S 47 -9.010 2.242 -2.733 1.00 0.18 O ATOM 664 CB GLU S 47 -6.028 1.329 -3.093 1.00 0.30 C ATOM 665 CG GLU S 47 -5.586 -0.046 -3.547 1.00 0.41 C ATOM 666 CD GLU S 47 -4.760 -0.010 -4.817 1.00 1.37 C ATOM 667 OE1 GLU S 47 -5.267 -0.448 -5.870 1.00 2.44 O ATOM 668 OE2 GLU S 47 -3.603 0.458 -4.758 1.00 1.32 O ATOM 0 H GLU S 47 -5.292 2.606 -5.071 1.00 0.24 H new ATOM 0 HA GLU S 47 -7.557 1.238 -4.614 1.00 0.25 H new ATOM 0 HB2 GLU S 47 -5.151 1.967 -2.984 1.00 0.30 H new ATOM 0 HB3 GLU S 47 -6.488 1.248 -2.108 1.00 0.30 H new ATOM 0 HG2 GLU S 47 -5.004 -0.515 -2.754 1.00 0.41 H new ATOM 0 HG3 GLU S 47 -6.465 -0.670 -3.709 1.00 0.41 H new ATOM 675 N SER S 48 -7.867 4.114 -3.197 1.00 0.17 N ATOM 676 CA SER S 48 -8.768 4.957 -2.420 1.00 0.16 C ATOM 677 C SER S 48 -9.995 5.356 -3.230 1.00 0.17 C ATOM 678 O SER S 48 -11.126 5.053 -2.851 1.00 0.19 O ATOM 679 CB SER S 48 -8.039 6.208 -1.930 1.00 0.20 C ATOM 680 OG SER S 48 -8.902 7.032 -1.164 1.00 1.00 O ATOM 0 H SER S 48 -7.120 4.616 -3.678 1.00 0.17 H new ATOM 0 HA SER S 48 -9.102 4.377 -1.560 1.00 0.16 H new ATOM 0 HB2 SER S 48 -7.178 5.919 -1.328 1.00 0.20 H new ATOM 0 HB3 SER S 48 -7.658 6.769 -2.783 1.00 0.20 H new ATOM 0 HG SER S 48 -9.346 6.492 -0.477 1.00 1.00 H new ATOM 686 N ILE S 49 -9.763 6.034 -4.346 1.00 0.18 N ATOM 687 CA ILE S 49 -10.852 6.477 -5.208 1.00 0.23 C ATOM 688 C ILE S 49 -11.631 5.305 -5.782 1.00 0.21 C ATOM 689 O ILE S 49 -12.750 5.467 -6.267 1.00 0.25 O ATOM 690 CB ILE S 49 -10.358 7.349 -6.372 1.00 0.30 C ATOM 691 CG1 ILE S 49 -9.112 6.739 -7.026 1.00 0.29 C ATOM 692 CG2 ILE S 49 -10.088 8.763 -5.889 1.00 0.34 C ATOM 693 CD1 ILE S 49 -9.409 5.563 -7.936 1.00 0.32 C ATOM 0 H ILE S 49 -8.832 6.289 -4.676 1.00 0.18 H new ATOM 0 HA ILE S 49 -11.505 7.072 -4.569 1.00 0.23 H new ATOM 0 HB ILE S 49 -11.139 7.389 -7.131 1.00 0.30 H new ATOM 0 HG12 ILE S 49 -8.601 7.511 -7.601 1.00 0.29 H new ATOM 0 HG13 ILE S 49 -8.424 6.416 -6.244 1.00 0.29 H new ATOM 0 HG21 ILE S 49 -9.738 9.372 -6.723 1.00 0.34 H new ATOM 0 HG22 ILE S 49 -11.006 9.192 -5.487 1.00 0.34 H new ATOM 0 HG23 ILE S 49 -9.326 8.742 -5.110 1.00 0.34 H new ATOM 0 HD11 ILE S 49 -8.478 5.187 -8.360 1.00 0.32 H new ATOM 0 HD12 ILE S 49 -9.892 4.772 -7.362 1.00 0.32 H new ATOM 0 HD13 ILE S 49 -10.071 5.884 -8.740 1.00 0.32 H new ATOM 700 N LYS S 50 -11.031 4.129 -5.761 1.00 0.19 N ATOM 701 CA LYS S 50 -11.682 2.961 -6.316 1.00 0.22 C ATOM 702 C LYS S 50 -12.679 2.318 -5.351 1.00 0.20 C ATOM 703 O LYS S 50 -13.862 2.225 -5.670 1.00 0.21 O ATOM 704 CB LYS S 50 -10.644 1.934 -6.770 1.00 0.28 C ATOM 705 CG LYS S 50 -9.728 1.457 -5.666 1.00 0.33 C ATOM 706 CD LYS S 50 -9.415 -0.019 -5.799 1.00 0.36 C ATOM 707 CE LYS S 50 -8.178 -0.245 -6.656 1.00 1.13 C ATOM 708 NZ LYS S 50 -7.793 -1.683 -6.705 1.00 1.59 N ATOM 0 H LYS S 50 -10.104 3.960 -5.370 1.00 0.19 H new ATOM 0 HA LYS S 50 -12.254 3.304 -7.178 1.00 0.22 H new ATOM 0 HB2 LYS S 50 -11.161 1.074 -7.196 1.00 0.28 H new ATOM 0 HB3 LYS S 50 -10.040 2.370 -7.566 1.00 0.28 H new ATOM 0 HG2 LYS S 50 -8.801 2.030 -5.689 1.00 0.33 H new ATOM 0 HG3 LYS S 50 -10.195 1.645 -4.699 1.00 0.33 H new ATOM 0 HD2 LYS S 50 -9.259 -0.451 -4.810 1.00 0.36 H new ATOM 0 HD3 LYS S 50 -10.267 -0.535 -6.242 1.00 0.36 H new ATOM 0 HE2 LYS S 50 -8.366 0.115 -7.667 1.00 1.13 H new ATOM 0 HE3 LYS S 50 -7.349 0.340 -6.258 1.00 1.13 H new ATOM 0 HZ1 LYS S 50 -6.798 -1.786 -6.421 1.00 1.59 H new ATOM 0 HZ2 LYS S 50 -8.397 -2.226 -6.055 1.00 1.59 H new ATOM 0 HZ3 LYS S 50 -7.915 -2.042 -7.673 1.00 1.59 H new ATOM 722 N ASP S 51 -12.219 1.867 -4.180 1.00 0.19 N ATOM 723 CA ASP S 51 -13.102 1.193 -3.231 1.00 0.24 C ATOM 724 C ASP S 51 -13.853 2.124 -2.281 1.00 0.24 C ATOM 725 O ASP S 51 -15.020 1.881 -1.978 1.00 0.29 O ATOM 726 CB ASP S 51 -12.313 0.154 -2.438 1.00 0.31 C ATOM 727 CG ASP S 51 -12.380 -1.224 -3.067 1.00 0.76 C ATOM 728 OD1 ASP S 51 -13.183 -2.055 -2.593 1.00 1.03 O ATOM 729 OD2 ASP S 51 -11.631 -1.471 -4.035 1.00 1.06 O ATOM 0 H ASP S 51 -11.251 1.956 -3.871 1.00 0.19 H new ATOM 0 HA ASP S 51 -13.874 0.715 -3.834 1.00 0.24 H new ATOM 0 HB2 ASP S 51 -11.272 0.468 -2.367 1.00 0.31 H new ATOM 0 HB3 ASP S 51 -12.701 0.106 -1.421 1.00 0.31 H new ATOM 734 N LYS S 52 -13.204 3.167 -1.792 1.00 0.23 N ATOM 735 CA LYS S 52 -13.871 4.073 -0.864 1.00 0.31 C ATOM 736 C LYS S 52 -14.769 5.041 -1.617 1.00 0.29 C ATOM 737 O LYS S 52 -15.871 5.357 -1.168 1.00 0.31 O ATOM 738 CB LYS S 52 -12.851 4.809 -0.007 1.00 0.41 C ATOM 739 CG LYS S 52 -13.476 5.694 1.065 1.00 0.43 C ATOM 740 CD LYS S 52 -13.692 7.117 0.570 1.00 1.03 C ATOM 741 CE LYS S 52 -12.389 7.900 0.528 1.00 1.73 C ATOM 742 NZ LYS S 52 -11.830 8.120 1.890 1.00 2.23 N ATOM 0 H LYS S 52 -12.238 3.407 -2.014 1.00 0.23 H new ATOM 0 HA LYS S 52 -14.502 3.486 -0.196 1.00 0.31 H new ATOM 0 HB2 LYS S 52 -12.198 4.079 0.472 1.00 0.41 H new ATOM 0 HB3 LYS S 52 -12.223 5.423 -0.652 1.00 0.41 H new ATOM 0 HG2 LYS S 52 -14.430 5.269 1.376 1.00 0.43 H new ATOM 0 HG3 LYS S 52 -12.832 5.709 1.944 1.00 0.43 H new ATOM 0 HD2 LYS S 52 -14.135 7.093 -0.426 1.00 1.03 H new ATOM 0 HD3 LYS S 52 -14.402 7.626 1.222 1.00 1.03 H new ATOM 0 HE2 LYS S 52 -11.662 7.362 -0.081 1.00 1.73 H new ATOM 0 HE3 LYS S 52 -12.559 8.862 0.045 1.00 1.73 H new ATOM 0 HZ1 LYS S 52 -11.629 9.132 2.024 1.00 2.23 H new ATOM 0 HZ2 LYS S 52 -12.519 7.807 2.603 1.00 2.23 H new ATOM 0 HZ3 LYS S 52 -10.950 7.575 1.996 1.00 2.23 H new ATOM 756 N LEU S 53 -14.295 5.511 -2.764 1.00 0.27 N ATOM 757 CA LEU S 53 -15.079 6.407 -3.598 1.00 0.30 C ATOM 758 C LEU S 53 -16.043 5.588 -4.417 1.00 0.28 C ATOM 759 O LEU S 53 -16.908 6.118 -5.114 1.00 0.33 O ATOM 760 CB LEU S 53 -14.181 7.192 -4.546 1.00 0.34 C ATOM 761 CG LEU S 53 -13.891 8.628 -4.125 1.00 0.53 C ATOM 762 CD1 LEU S 53 -15.174 9.441 -4.135 1.00 0.66 C ATOM 763 CD2 LEU S 53 -13.246 8.658 -2.749 1.00 0.63 C ATOM 0 H LEU S 53 -13.372 5.286 -3.136 1.00 0.27 H new ATOM 0 HA LEU S 53 -15.611 7.108 -2.954 1.00 0.30 H new ATOM 0 HB2 LEU S 53 -13.234 6.662 -4.647 1.00 0.34 H new ATOM 0 HB3 LEU S 53 -14.645 7.206 -5.532 1.00 0.34 H new ATOM 0 HG LEU S 53 -13.193 9.070 -4.836 1.00 0.53 H new ATOM 0 HD11 LEU S 53 -14.958 10.466 -3.833 1.00 0.66 H new ATOM 0 HD12 LEU S 53 -15.597 9.440 -5.139 1.00 0.66 H new ATOM 0 HD13 LEU S 53 -15.889 9.001 -3.440 1.00 0.66 H new ATOM 0 HD21 LEU S 53 -13.046 9.691 -2.464 1.00 0.63 H new ATOM 0 HD22 LEU S 53 -13.919 8.205 -2.022 1.00 0.63 H new ATOM 0 HD23 LEU S 53 -12.310 8.100 -2.774 1.00 0.63 H new ATOM 775 N SER S 54 -15.861 4.280 -4.324 1.00 0.24 N ATOM 776 CA SER S 54 -16.674 3.339 -5.061 1.00 0.27 C ATOM 777 C SER S 54 -18.151 3.723 -5.027 1.00 0.32 C ATOM 778 O SER S 54 -18.868 3.554 -6.014 1.00 0.41 O ATOM 779 CB SER S 54 -16.505 1.925 -4.501 1.00 0.28 C ATOM 780 OG SER S 54 -17.256 1.756 -3.311 1.00 0.86 O ATOM 0 H SER S 54 -15.148 3.847 -3.737 1.00 0.24 H new ATOM 0 HA SER S 54 -16.334 3.364 -6.096 1.00 0.27 H new ATOM 0 HB2 SER S 54 -16.826 1.195 -5.244 1.00 0.28 H new ATOM 0 HB3 SER S 54 -15.451 1.733 -4.300 1.00 0.28 H new ATOM 0 HG SER S 54 -16.683 1.931 -2.535 1.00 0.86 H new ATOM 786 N GLY S 55 -18.600 4.239 -3.887 1.00 0.30 N ATOM 787 CA GLY S 55 -19.988 4.641 -3.748 1.00 0.35 C ATOM 788 C GLY S 55 -20.775 3.711 -2.847 1.00 0.43 C ATOM 789 O GLY S 55 -21.936 3.977 -2.533 1.00 0.52 O ATOM 0 H GLY S 55 -18.027 4.386 -3.056 1.00 0.30 H new ATOM 0 HA2 GLY S 55 -20.031 5.653 -3.346 1.00 0.35 H new ATOM 0 HA3 GLY S 55 -20.455 4.669 -4.733 1.00 0.35 H new ATOM 793 N GLY S 56 -20.143 2.619 -2.428 1.00 0.55 N ATOM 794 CA GLY S 56 -20.809 1.663 -1.564 1.00 0.73 C ATOM 795 C GLY S 56 -19.935 1.212 -0.412 1.00 0.57 C ATOM 796 O GLY S 56 -20.290 1.400 0.753 1.00 1.13 O ATOM 0 H GLY S 56 -19.182 2.380 -2.672 1.00 0.55 H new ATOM 0 HA2 GLY S 56 -21.722 2.110 -1.170 1.00 0.73 H new ATOM 0 HA3 GLY S 56 -21.107 0.794 -2.151 1.00 0.73 H new ATOM 800 N SER S 57 -18.791 0.617 -0.738 1.00 0.80 N ATOM 801 CA SER S 57 -17.860 0.132 0.277 1.00 0.68 C ATOM 802 C SER S 57 -18.549 -0.847 1.225 1.00 0.76 C ATOM 803 O SER S 57 -19.052 -0.457 2.278 1.00 0.82 O ATOM 804 CB SER S 57 -17.272 1.305 1.067 1.00 0.82 C ATOM 805 OG SER S 57 -16.512 0.848 2.171 1.00 1.29 O ATOM 0 H SER S 57 -18.486 0.459 -1.698 1.00 0.80 H new ATOM 0 HA SER S 57 -17.050 -0.393 -0.230 1.00 0.68 H new ATOM 0 HB2 SER S 57 -16.642 1.908 0.413 1.00 0.82 H new ATOM 0 HB3 SER S 57 -18.077 1.950 1.418 1.00 0.82 H new ATOM 0 HG SER S 57 -16.147 1.616 2.657 1.00 1.29 H new ATOM 811 N SER S 58 -18.565 -2.124 0.843 1.00 0.85 N ATOM 812 CA SER S 58 -19.196 -3.156 1.659 1.00 0.98 C ATOM 813 C SER S 58 -18.478 -4.497 1.512 1.00 1.08 C ATOM 814 O SER S 58 -18.909 -5.362 0.750 1.00 1.95 O ATOM 815 CB SER S 58 -20.668 -3.309 1.271 1.00 1.10 C ATOM 816 OG SER S 58 -21.300 -4.311 2.048 1.00 1.44 O ATOM 0 H SER S 58 -18.149 -2.466 -0.023 1.00 0.85 H new ATOM 0 HA SER S 58 -19.127 -2.846 2.702 1.00 0.98 H new ATOM 0 HB2 SER S 58 -21.184 -2.359 1.409 1.00 1.10 H new ATOM 0 HB3 SER S 58 -20.744 -3.563 0.214 1.00 1.10 H new ATOM 0 HG SER S 58 -22.240 -4.388 1.781 1.00 1.44 H new ATOM 822 N SER S 59 -17.384 -4.661 2.252 1.00 0.60 N ATOM 823 CA SER S 59 -16.606 -5.897 2.212 1.00 0.54 C ATOM 824 C SER S 59 -15.544 -5.905 3.308 1.00 0.53 C ATOM 825 O SER S 59 -15.763 -6.446 4.393 1.00 1.08 O ATOM 826 CB SER S 59 -15.948 -6.076 0.843 1.00 0.60 C ATOM 827 OG SER S 59 -15.237 -7.300 0.776 1.00 1.28 O ATOM 0 H SER S 59 -17.016 -3.953 2.887 1.00 0.60 H new ATOM 0 HA SER S 59 -17.289 -6.729 2.384 1.00 0.54 H new ATOM 0 HB2 SER S 59 -16.710 -6.051 0.064 1.00 0.60 H new ATOM 0 HB3 SER S 59 -15.268 -5.246 0.651 1.00 0.60 H new ATOM 0 HG SER S 59 -15.373 -7.710 -0.104 1.00 1.28 H new ATOM 833 N ARG S 60 -14.395 -5.302 3.019 1.00 0.55 N ATOM 834 CA ARG S 60 -13.305 -5.236 3.975 1.00 0.52 C ATOM 835 C ARG S 60 -13.227 -3.843 4.598 1.00 0.59 C ATOM 836 O ARG S 60 -12.180 -3.417 5.086 1.00 0.68 O ATOM 837 CB ARG S 60 -11.990 -5.582 3.293 1.00 0.54 C ATOM 838 CG ARG S 60 -10.844 -5.833 4.258 1.00 0.68 C ATOM 839 CD ARG S 60 -11.040 -7.105 5.071 1.00 1.11 C ATOM 840 NE ARG S 60 -12.088 -6.965 6.079 1.00 1.49 N ATOM 841 CZ ARG S 60 -12.504 -7.963 6.854 1.00 1.96 C ATOM 842 NH1 ARG S 60 -11.960 -9.167 6.739 1.00 2.30 N ATOM 843 NH2 ARG S 60 -13.465 -7.756 7.743 1.00 2.56 N ATOM 0 H ARG S 60 -14.198 -4.851 2.125 1.00 0.55 H new ATOM 0 HA ARG S 60 -13.491 -5.960 4.768 1.00 0.52 H new ATOM 0 HB2 ARG S 60 -12.134 -6.469 2.677 1.00 0.54 H new ATOM 0 HB3 ARG S 60 -11.715 -4.769 2.621 1.00 0.54 H new ATOM 0 HG2 ARG S 60 -9.910 -5.902 3.700 1.00 0.68 H new ATOM 0 HG3 ARG S 60 -10.749 -4.983 4.934 1.00 0.68 H new ATOM 0 HD2 ARG S 60 -11.292 -7.927 4.400 1.00 1.11 H new ATOM 0 HD3 ARG S 60 -10.102 -7.369 5.560 1.00 1.11 H new ATOM 0 HE ARG S 60 -12.525 -6.051 6.195 1.00 1.49 H new ATOM 0 HH11 ARG S 60 -11.221 -9.329 6.055 1.00 2.30 H new ATOM 0 HH12 ARG S 60 -12.281 -9.931 7.334 1.00 2.30 H new ATOM 0 HH21 ARG S 60 -13.886 -6.831 7.833 1.00 2.56 H new ATOM 0 HH22 ARG S 60 -13.784 -8.521 8.337 1.00 2.56 H new ATOM 857 N ALA S 61 -14.352 -3.136 4.578 1.00 0.72 N ATOM 858 CA ALA S 61 -14.424 -1.784 5.126 1.00 0.88 C ATOM 859 C ALA S 61 -14.342 -1.789 6.652 1.00 0.92 C ATOM 860 O ALA S 61 -14.597 -0.772 7.296 1.00 1.10 O ATOM 861 CB ALA S 61 -15.704 -1.102 4.672 1.00 1.10 C ATOM 0 H ALA S 61 -15.230 -3.477 4.187 1.00 0.72 H new ATOM 0 HA ALA S 61 -13.566 -1.227 4.749 1.00 0.88 H new ATOM 0 HB1 ALA S 61 -15.747 -0.095 5.087 1.00 1.10 H new ATOM 0 HB2 ALA S 61 -15.721 -1.047 3.584 1.00 1.10 H new ATOM 0 HB3 ALA S 61 -16.564 -1.674 5.020 1.00 1.10 H new ATOM 867 N SER S 62 -13.987 -2.938 7.225 1.00 0.88 N ATOM 868 CA SER S 62 -13.875 -3.068 8.674 1.00 1.06 C ATOM 869 C SER S 62 -12.899 -2.045 9.244 1.00 0.99 C ATOM 870 O SER S 62 -13.292 -1.144 9.985 1.00 1.29 O ATOM 871 CB SER S 62 -13.423 -4.482 9.046 1.00 1.21 C ATOM 872 OG SER S 62 -13.306 -4.627 10.450 1.00 1.67 O ATOM 0 H SER S 62 -13.773 -3.790 6.707 1.00 0.88 H new ATOM 0 HA SER S 62 -14.859 -2.880 9.105 1.00 1.06 H new ATOM 0 HB2 SER S 62 -14.138 -5.209 8.661 1.00 1.21 H new ATOM 0 HB3 SER S 62 -12.464 -4.697 8.574 1.00 1.21 H new ATOM 0 HG SER S 62 -13.018 -5.539 10.662 1.00 1.67 H new ATOM 878 N SER S 63 -11.623 -2.191 8.892 1.00 0.78 N ATOM 879 CA SER S 63 -10.588 -1.280 9.369 1.00 0.87 C ATOM 880 C SER S 63 -9.257 -1.562 8.681 1.00 0.93 C ATOM 881 O SER S 63 -9.171 -2.421 7.803 1.00 1.60 O ATOM 882 CB SER S 63 -10.425 -1.403 10.885 1.00 1.68 C ATOM 883 OG SER S 63 -10.054 -2.720 11.255 1.00 2.31 O ATOM 0 H SER S 63 -11.283 -2.931 8.279 1.00 0.78 H new ATOM 0 HA SER S 63 -10.897 -0.263 9.126 1.00 0.87 H new ATOM 0 HB2 SER S 63 -9.668 -0.699 11.230 1.00 1.68 H new ATOM 0 HB3 SER S 63 -11.360 -1.134 11.377 1.00 1.68 H new ATOM 0 HG SER S 63 -9.955 -2.771 12.229 1.00 2.31 H new ATOM 889 N TYR S 64 -8.221 -0.831 9.090 1.00 1.02 N ATOM 890 CA TYR S 64 -6.887 -0.995 8.521 1.00 1.51 C ATOM 891 C TYR S 64 -6.906 -0.791 7.012 1.00 1.25 C ATOM 892 O TYR S 64 -7.116 -1.737 6.254 1.00 1.60 O ATOM 893 CB TYR S 64 -6.337 -2.386 8.833 1.00 2.37 C ATOM 894 CG TYR S 64 -4.861 -2.533 8.542 1.00 2.99 C ATOM 895 CD1 TYR S 64 -3.907 -2.113 9.460 1.00 3.56 C ATOM 896 CD2 TYR S 64 -4.422 -3.090 7.348 1.00 3.55 C ATOM 897 CE1 TYR S 64 -2.556 -2.245 9.195 1.00 4.52 C ATOM 898 CE2 TYR S 64 -3.074 -3.226 7.077 1.00 4.48 C ATOM 899 CZ TYR S 64 -2.147 -2.801 8.003 1.00 4.92 C ATOM 900 OH TYR S 64 -0.802 -2.933 7.736 1.00 6.01 O ATOM 0 H TYR S 64 -8.282 -0.117 9.816 1.00 1.02 H new ATOM 0 HA TYR S 64 -6.243 -0.240 8.972 1.00 1.51 H new ATOM 0 HB2 TYR S 64 -6.515 -2.611 9.885 1.00 2.37 H new ATOM 0 HB3 TYR S 64 -6.889 -3.124 8.251 1.00 2.37 H new ATOM 0 HD1 TYR S 64 -4.225 -1.677 10.395 1.00 3.56 H new ATOM 0 HD2 TYR S 64 -5.146 -3.422 6.619 1.00 3.55 H new ATOM 0 HE1 TYR S 64 -1.826 -1.914 9.919 1.00 4.52 H new ATOM 0 HE2 TYR S 64 -2.749 -3.663 6.144 1.00 4.48 H new ATOM 0 HH TYR S 64 -0.682 -3.344 6.855 1.00 6.01 H new ATOM 910 N THR S 65 -6.689 0.443 6.581 1.00 1.00 N ATOM 911 CA THR S 65 -6.679 0.752 5.161 1.00 1.00 C ATOM 912 C THR S 65 -5.603 1.773 4.823 1.00 0.95 C ATOM 913 O THR S 65 -4.741 2.079 5.647 1.00 1.07 O ATOM 914 CB THR S 65 -8.037 1.281 4.686 1.00 1.30 C ATOM 915 OG1 THR S 65 -8.487 2.336 5.545 1.00 1.46 O ATOM 916 CG2 THR S 65 -9.068 0.168 4.647 1.00 1.64 C ATOM 0 H THR S 65 -6.518 1.242 7.192 1.00 1.00 H new ATOM 0 HA THR S 65 -6.463 -0.183 4.643 1.00 1.00 H new ATOM 0 HB THR S 65 -7.914 1.672 3.676 1.00 1.30 H new ATOM 0 HG1 THR S 65 -8.767 3.103 5.003 1.00 1.46 H new ATOM 0 HG21 THR S 65 -10.023 0.568 4.307 1.00 1.64 H new ATOM 0 HG22 THR S 65 -8.736 -0.611 3.961 1.00 1.64 H new ATOM 0 HG23 THR S 65 -9.186 -0.254 5.645 1.00 1.64 H new ATOM 924 N LEU S 66 -5.657 2.295 3.602 1.00 0.99 N ATOM 925 CA LEU S 66 -4.691 3.288 3.152 1.00 1.19 C ATOM 926 C LEU S 66 -4.690 4.490 4.089 1.00 1.54 C ATOM 927 O LEU S 66 -3.664 5.143 4.283 1.00 1.83 O ATOM 928 CB LEU S 66 -5.018 3.747 1.727 1.00 1.19 C ATOM 929 CG LEU S 66 -5.776 2.732 0.868 1.00 0.63 C ATOM 930 CD1 LEU S 66 -6.141 3.341 -0.477 1.00 1.49 C ATOM 931 CD2 LEU S 66 -4.957 1.463 0.684 1.00 1.34 C ATOM 0 H LEU S 66 -6.360 2.046 2.907 1.00 0.99 H new ATOM 0 HA LEU S 66 -3.702 2.829 3.159 1.00 1.19 H new ATOM 0 HB2 LEU S 66 -5.608 4.662 1.785 1.00 1.19 H new ATOM 0 HB3 LEU S 66 -4.086 4.000 1.222 1.00 1.19 H new ATOM 0 HG LEU S 66 -6.698 2.465 1.384 1.00 0.63 H new ATOM 0 HD11 LEU S 66 -6.679 2.606 -1.075 1.00 1.49 H new ATOM 0 HD12 LEU S 66 -6.773 4.215 -0.321 1.00 1.49 H new ATOM 0 HD13 LEU S 66 -5.232 3.639 -1.000 1.00 1.49 H new ATOM 0 HD21 LEU S 66 -5.515 0.756 0.070 1.00 1.34 H new ATOM 0 HD22 LEU S 66 -4.015 1.706 0.192 1.00 1.34 H new ATOM 0 HD23 LEU S 66 -4.753 1.017 1.658 1.00 1.34 H new ATOM 943 N GLU S 67 -5.851 4.770 4.673 1.00 1.62 N ATOM 944 CA GLU S 67 -5.994 5.893 5.594 1.00 1.99 C ATOM 945 C GLU S 67 -6.027 5.411 7.041 1.00 1.93 C ATOM 946 O GLU S 67 -4.949 5.360 7.671 1.00 1.77 O ATOM 947 CB GLU S 67 -7.267 6.682 5.275 1.00 2.23 C ATOM 948 CG GLU S 67 -7.319 7.198 3.846 1.00 2.76 C ATOM 949 CD GLU S 67 -8.592 7.963 3.550 1.00 3.04 C ATOM 950 OE1 GLU S 67 -9.632 7.315 3.310 1.00 3.26 O ATOM 951 OE2 GLU S 67 -8.550 9.212 3.557 1.00 3.55 O ATOM 952 OXT GLU S 67 -7.129 5.086 7.532 1.00 2.60 O ATOM 0 H GLU S 67 -6.707 4.235 4.525 1.00 1.62 H new ATOM 0 HA GLU S 67 -5.130 6.546 5.469 1.00 1.99 H new ATOM 0 HB2 GLU S 67 -8.134 6.046 5.455 1.00 2.23 H new ATOM 0 HB3 GLU S 67 -7.343 7.526 5.961 1.00 2.23 H new ATOM 0 HG2 GLU S 67 -6.460 7.845 3.666 1.00 2.76 H new ATOM 0 HG3 GLU S 67 -7.236 6.358 3.157 1.00 2.76 H new TER 959 GLU S 67