USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 360 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: A 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 29 HIS : no HD1:sc= -5.64! C(o=-5.6!,f=-10!) USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.00382 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0666) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 THR OG1 : rot 67:sc= 0.72 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HE2:sc= -8.8! C(o=-8.8!,f=-16!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.168 11.563 14.181 1.00 0.00 N ATOM 2 CA GLY A 1 -20.938 11.275 14.968 1.00 0.00 C ATOM 3 C GLY A 1 -20.001 10.323 14.252 1.00 0.00 C ATOM 4 O GLY A 1 -19.880 10.362 13.028 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.345 12.588 14.176 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.042 11.228 13.204 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.978 11.074 14.612 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.415 12.209 15.173 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.218 10.848 15.931 1.00 0.00 H new ATOM 10 N LYS A 2 -19.335 9.465 15.019 1.00 0.00 N ATOM 11 CA LYS A 2 -18.403 8.497 14.453 1.00 0.00 C ATOM 12 C LYS A 2 -18.763 7.079 14.885 1.00 0.00 C ATOM 13 O LYS A 2 -17.926 6.351 15.419 1.00 0.00 O ATOM 14 CB LYS A 2 -16.969 8.827 14.878 1.00 0.00 C ATOM 15 CG LYS A 2 -16.029 9.063 13.707 1.00 0.00 C ATOM 16 CD LYS A 2 -15.602 10.519 13.618 1.00 0.00 C ATOM 17 CE LYS A 2 -16.716 11.394 13.064 1.00 0.00 C ATOM 18 NZ LYS A 2 -16.855 12.667 13.826 1.00 0.00 N ATOM 0 H LYS A 2 -19.424 9.421 16.034 1.00 0.00 H new ATOM 0 HA LYS A 2 -18.473 8.555 13.367 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -16.981 9.716 15.509 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -16.581 8.010 15.486 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -15.148 8.431 13.814 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -16.521 8.770 12.780 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -15.315 10.876 14.607 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.721 10.603 12.981 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.514 11.618 12.017 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -17.658 10.847 13.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -17.625 13.234 13.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -17.073 12.454 14.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.965 13.202 13.773 1.00 0.00 H new ATOM 32 N ILE A 3 -20.014 6.696 14.654 1.00 0.00 N ATOM 33 CA ILE A 3 -20.489 5.368 15.023 1.00 0.00 C ATOM 34 C ILE A 3 -20.295 4.366 13.889 1.00 0.00 C ATOM 35 O ILE A 3 -19.880 3.229 14.118 1.00 0.00 O ATOM 36 CB ILE A 3 -21.978 5.394 15.414 1.00 0.00 C ATOM 37 CG1 ILE A 3 -22.220 6.425 16.519 1.00 0.00 C ATOM 38 CG2 ILE A 3 -22.430 4.012 15.860 1.00 0.00 C ATOM 39 CD1 ILE A 3 -23.042 7.612 16.068 1.00 0.00 C ATOM 0 H ILE A 3 -20.718 7.287 14.212 1.00 0.00 H new ATOM 0 HA ILE A 3 -19.895 5.055 15.881 1.00 0.00 H new ATOM 0 HB ILE A 3 -22.564 5.683 14.542 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -22.726 5.939 17.354 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -21.259 6.779 16.891 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -23.485 4.045 16.134 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -22.288 3.302 15.045 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -21.841 3.697 16.722 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -23.174 8.301 16.902 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -22.528 8.122 15.253 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -24.017 7.269 15.723 1.00 0.00 H new ATOM 51 N PRO A 4 -20.594 4.774 12.646 1.00 0.00 N ATOM 52 CA PRO A 4 -20.453 3.905 11.475 1.00 0.00 C ATOM 53 C PRO A 4 -19.125 3.162 11.453 1.00 0.00 C ATOM 54 O PRO A 4 -18.092 3.724 11.086 1.00 0.00 O ATOM 55 CB PRO A 4 -20.547 4.883 10.306 1.00 0.00 C ATOM 56 CG PRO A 4 -21.404 5.989 10.815 1.00 0.00 C ATOM 57 CD PRO A 4 -21.094 6.113 12.285 1.00 0.00 C ATOM 0 HA PRO A 4 -21.207 3.118 11.455 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -19.562 5.247 10.012 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -20.988 4.411 9.428 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -21.190 6.921 10.291 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -22.460 5.769 10.656 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -20.348 6.884 12.474 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -21.980 6.379 12.861 1.00 0.00 H new ATOM 65 N VAL A 5 -19.161 1.891 11.842 1.00 0.00 N ATOM 66 CA VAL A 5 -17.962 1.070 11.860 1.00 0.00 C ATOM 67 C VAL A 5 -17.280 1.095 10.504 1.00 0.00 C ATOM 68 O VAL A 5 -16.053 1.121 10.413 1.00 0.00 O ATOM 69 CB VAL A 5 -18.272 -0.388 12.245 1.00 0.00 C ATOM 70 CG1 VAL A 5 -16.986 -1.174 12.449 1.00 0.00 C ATOM 71 CG2 VAL A 5 -19.142 -0.438 13.493 1.00 0.00 C ATOM 0 H VAL A 5 -20.007 1.411 12.148 1.00 0.00 H new ATOM 0 HA VAL A 5 -17.298 1.491 12.615 1.00 0.00 H new ATOM 0 HB VAL A 5 -18.824 -0.850 11.427 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -17.227 -2.202 12.720 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.406 -1.169 11.526 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -16.402 -0.715 13.247 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -19.351 -1.477 13.750 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -18.619 0.042 14.320 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -20.080 0.084 13.304 1.00 0.00 H new ATOM 81 N LYS A 6 -18.085 1.113 9.449 1.00 0.00 N ATOM 82 CA LYS A 6 -17.547 1.165 8.100 1.00 0.00 C ATOM 83 C LYS A 6 -16.842 2.497 7.892 1.00 0.00 C ATOM 84 O LYS A 6 -16.010 2.647 6.996 1.00 0.00 O ATOM 85 CB LYS A 6 -18.658 0.978 7.063 1.00 0.00 C ATOM 86 CG LYS A 6 -19.771 0.049 7.521 1.00 0.00 C ATOM 87 CD LYS A 6 -19.927 -1.138 6.585 1.00 0.00 C ATOM 88 CE LYS A 6 -19.108 -2.328 7.057 1.00 0.00 C ATOM 89 NZ LYS A 6 -19.816 -3.110 8.108 1.00 0.00 N ATOM 0 H LYS A 6 -19.103 1.093 9.502 1.00 0.00 H new ATOM 0 HA LYS A 6 -16.831 0.353 7.971 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -19.085 1.951 6.822 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -18.223 0.584 6.144 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -19.557 -0.307 8.529 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -20.710 0.601 7.570 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -20.978 -1.419 6.524 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -19.614 -0.855 5.580 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -18.888 -2.976 6.209 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -18.152 -1.979 7.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -19.223 -3.912 8.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -20.003 -2.499 8.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -20.717 -3.466 7.729 1.00 0.00 H new ATOM 103 N ALA A 7 -17.164 3.455 8.758 1.00 0.00 N ATOM 104 CA ALA A 7 -16.546 4.769 8.699 1.00 0.00 C ATOM 105 C ALA A 7 -15.272 4.754 9.517 1.00 0.00 C ATOM 106 O ALA A 7 -14.229 5.242 9.082 1.00 0.00 O ATOM 107 CB ALA A 7 -17.499 5.837 9.210 1.00 0.00 C ATOM 0 H ALA A 7 -17.848 3.342 9.506 1.00 0.00 H new ATOM 0 HA ALA A 7 -16.308 5.008 7.663 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -17.015 6.812 9.157 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.400 5.845 8.596 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -17.767 5.621 10.244 1.00 0.00 H new ATOM 113 N ILE A 8 -15.362 4.156 10.697 1.00 0.00 N ATOM 114 CA ILE A 8 -14.212 4.035 11.572 1.00 0.00 C ATOM 115 C ILE A 8 -13.097 3.308 10.827 1.00 0.00 C ATOM 116 O ILE A 8 -11.914 3.590 11.017 1.00 0.00 O ATOM 117 CB ILE A 8 -14.589 3.296 12.886 1.00 0.00 C ATOM 118 CG1 ILE A 8 -14.693 4.299 14.038 1.00 0.00 C ATOM 119 CG2 ILE A 8 -13.595 2.190 13.231 1.00 0.00 C ATOM 120 CD1 ILE A 8 -15.506 5.528 13.694 1.00 0.00 C ATOM 0 H ILE A 8 -16.221 3.748 11.067 1.00 0.00 H new ATOM 0 HA ILE A 8 -13.863 5.029 11.854 1.00 0.00 H new ATOM 0 HB ILE A 8 -15.557 2.820 12.730 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -15.142 3.805 14.900 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -13.690 4.607 14.333 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -13.900 1.702 14.157 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -13.572 1.457 12.425 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -12.602 2.620 13.358 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -15.538 6.196 14.555 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.046 6.044 12.852 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -16.520 5.230 13.427 1.00 0.00 H new ATOM 132 N LYS A 9 -13.496 2.386 9.955 1.00 0.00 N ATOM 133 CA LYS A 9 -12.547 1.634 9.152 1.00 0.00 C ATOM 134 C LYS A 9 -12.002 2.525 8.048 1.00 0.00 C ATOM 135 O LYS A 9 -10.817 2.478 7.718 1.00 0.00 O ATOM 136 CB LYS A 9 -13.213 0.395 8.552 1.00 0.00 C ATOM 137 CG LYS A 9 -12.978 -0.873 9.357 1.00 0.00 C ATOM 138 CD LYS A 9 -13.883 -2.002 8.892 1.00 0.00 C ATOM 139 CE LYS A 9 -13.673 -2.312 7.419 1.00 0.00 C ATOM 140 NZ LYS A 9 -14.953 -2.293 6.660 1.00 0.00 N ATOM 0 H LYS A 9 -14.473 2.144 9.789 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.726 1.304 9.789 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -14.286 0.572 8.473 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.839 0.247 7.539 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.936 -1.178 9.262 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -13.157 -0.673 10.414 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.686 -2.895 9.485 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -14.924 -1.729 9.063 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.985 -1.584 6.989 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -13.205 -3.291 7.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -14.767 -2.509 5.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -15.600 -3.005 7.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -15.387 -1.351 6.736 1.00 0.00 H new ATOM 154 N LYS A 10 -12.881 3.355 7.491 1.00 0.00 N ATOM 155 CA LYS A 10 -12.494 4.279 6.435 1.00 0.00 C ATOM 156 C LYS A 10 -11.345 5.158 6.908 1.00 0.00 C ATOM 157 O LYS A 10 -10.409 5.431 6.158 1.00 0.00 O ATOM 158 CB LYS A 10 -13.681 5.148 6.020 1.00 0.00 C ATOM 159 CG LYS A 10 -13.355 6.118 4.898 1.00 0.00 C ATOM 160 CD LYS A 10 -12.707 5.409 3.721 1.00 0.00 C ATOM 161 CE LYS A 10 -13.678 4.458 3.042 1.00 0.00 C ATOM 162 NZ LYS A 10 -13.031 3.693 1.941 1.00 0.00 N ATOM 0 H LYS A 10 -13.865 3.404 7.755 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.169 3.701 5.570 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -14.502 4.503 5.706 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -14.031 5.710 6.886 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -14.268 6.614 4.568 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -12.686 6.895 5.270 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -12.354 6.146 3.000 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.833 4.855 4.064 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -14.080 3.763 3.779 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -14.521 5.023 2.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.728 3.056 1.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.670 4.354 1.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.243 3.133 2.324 1.00 0.00 H new ATOM 176 N ALA A 11 -11.418 5.584 8.165 1.00 0.00 N ATOM 177 CA ALA A 11 -10.373 6.415 8.741 1.00 0.00 C ATOM 178 C ALA A 11 -9.111 5.592 8.934 1.00 0.00 C ATOM 179 O ALA A 11 -8.005 6.049 8.646 1.00 0.00 O ATOM 180 CB ALA A 11 -10.830 7.019 10.061 1.00 0.00 C ATOM 0 H ALA A 11 -12.187 5.368 8.799 1.00 0.00 H new ATOM 0 HA ALA A 11 -10.158 7.235 8.056 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -10.033 7.637 10.474 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -11.715 7.633 9.893 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -11.071 6.220 10.763 1.00 0.00 H new ATOM 186 N GLY A 12 -9.290 4.362 9.398 1.00 0.00 N ATOM 187 CA GLY A 12 -8.161 3.481 9.590 1.00 0.00 C ATOM 188 C GLY A 12 -7.550 3.076 8.266 1.00 0.00 C ATOM 189 O GLY A 12 -6.477 2.475 8.224 1.00 0.00 O ATOM 0 H GLY A 12 -10.196 3.962 9.644 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.409 3.978 10.203 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.479 2.591 10.134 1.00 0.00 H new ATOM 193 N ALA A 13 -8.240 3.418 7.177 1.00 0.00 N ATOM 194 CA ALA A 13 -7.762 3.098 5.838 1.00 0.00 C ATOM 195 C ALA A 13 -6.751 4.136 5.373 1.00 0.00 C ATOM 196 O ALA A 13 -5.630 3.799 4.992 1.00 0.00 O ATOM 197 CB ALA A 13 -8.927 3.017 4.864 1.00 0.00 C ATOM 0 H ALA A 13 -9.130 3.916 7.199 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.270 2.126 5.869 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.553 2.777 3.869 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -9.619 2.240 5.188 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.445 3.976 4.836 1.00 0.00 H new ATOM 203 N ALA A 14 -7.149 5.404 5.424 1.00 0.00 N ATOM 204 CA ALA A 14 -6.268 6.492 5.024 1.00 0.00 C ATOM 205 C ALA A 14 -5.093 6.587 5.984 1.00 0.00 C ATOM 206 O ALA A 14 -3.950 6.788 5.573 1.00 0.00 O ATOM 207 CB ALA A 14 -7.030 7.808 4.983 1.00 0.00 C ATOM 0 H ALA A 14 -8.073 5.701 5.738 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.889 6.287 4.023 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.356 8.610 4.682 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.847 7.733 4.266 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.434 8.026 5.972 1.00 0.00 H new ATOM 213 N ILE A 15 -5.387 6.426 7.270 1.00 0.00 N ATOM 214 CA ILE A 15 -4.366 6.476 8.304 1.00 0.00 C ATOM 215 C ILE A 15 -3.440 5.271 8.188 1.00 0.00 C ATOM 216 O ILE A 15 -2.232 5.378 8.399 1.00 0.00 O ATOM 217 CB ILE A 15 -5.001 6.517 9.711 1.00 0.00 C ATOM 218 CG1 ILE A 15 -5.577 7.908 9.998 1.00 0.00 C ATOM 219 CG2 ILE A 15 -3.982 6.135 10.777 1.00 0.00 C ATOM 220 CD1 ILE A 15 -6.059 8.639 8.760 1.00 0.00 C ATOM 0 H ILE A 15 -6.330 6.259 7.620 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.788 7.389 8.162 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.813 5.790 9.739 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.408 7.810 10.697 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.815 8.512 10.491 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.452 6.171 11.760 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.617 5.126 10.586 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.146 6.834 10.749 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.453 9.615 9.044 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.227 8.770 8.068 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.844 8.058 8.277 1.00 0.00 H new ATOM 232 N GLY A 16 -4.016 4.127 7.834 1.00 0.00 N ATOM 233 CA GLY A 16 -3.227 2.922 7.676 1.00 0.00 C ATOM 234 C GLY A 16 -2.219 3.064 6.555 1.00 0.00 C ATOM 235 O GLY A 16 -1.092 2.576 6.653 1.00 0.00 O ATOM 0 H GLY A 16 -5.014 4.014 7.654 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.708 2.701 8.608 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.886 2.078 7.470 1.00 0.00 H new ATOM 239 N LYS A 17 -2.623 3.754 5.493 1.00 0.00 N ATOM 240 CA LYS A 17 -1.748 3.981 4.353 1.00 0.00 C ATOM 241 C LYS A 17 -0.581 4.867 4.768 1.00 0.00 C ATOM 242 O LYS A 17 0.543 4.696 4.296 1.00 0.00 O ATOM 243 CB LYS A 17 -2.539 4.617 3.203 1.00 0.00 C ATOM 244 CG LYS A 17 -1.728 5.564 2.332 1.00 0.00 C ATOM 245 CD LYS A 17 -2.023 7.017 2.669 1.00 0.00 C ATOM 246 CE LYS A 17 -1.037 7.957 1.996 1.00 0.00 C ATOM 247 NZ LYS A 17 -1.071 7.828 0.514 1.00 0.00 N ATOM 0 H LYS A 17 -3.552 4.165 5.400 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.350 3.028 4.006 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.946 3.824 2.576 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.387 5.161 3.619 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.665 5.366 2.468 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.955 5.379 1.282 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.037 7.266 2.355 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.981 7.157 3.749 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.266 8.985 2.276 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.030 7.745 2.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.487 8.575 0.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.698 6.897 0.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.051 7.921 0.180 1.00 0.00 H new ATOM 261 N GLY A 18 -0.855 5.802 5.672 1.00 0.00 N ATOM 262 CA GLY A 18 0.184 6.689 6.155 1.00 0.00 C ATOM 263 C GLY A 18 1.239 5.932 6.935 1.00 0.00 C ATOM 264 O GLY A 18 2.437 6.131 6.732 1.00 0.00 O ATOM 0 H GLY A 18 -1.777 5.960 6.078 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.649 7.200 5.312 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.258 7.458 6.789 1.00 0.00 H new ATOM 268 N LEU A 19 0.788 5.046 7.819 1.00 0.00 N ATOM 269 CA LEU A 19 1.698 4.241 8.621 1.00 0.00 C ATOM 270 C LEU A 19 2.694 3.527 7.718 1.00 0.00 C ATOM 271 O LEU A 19 3.880 3.426 8.035 1.00 0.00 O ATOM 272 CB LEU A 19 0.917 3.217 9.446 1.00 0.00 C ATOM 273 CG LEU A 19 -0.145 3.803 10.376 1.00 0.00 C ATOM 274 CD1 LEU A 19 -0.922 2.689 11.060 1.00 0.00 C ATOM 275 CD2 LEU A 19 0.498 4.719 11.407 1.00 0.00 C ATOM 0 H LEU A 19 -0.201 4.869 7.996 1.00 0.00 H new ATOM 0 HA LEU A 19 2.239 4.899 9.301 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.434 2.518 8.764 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.623 2.642 10.044 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.841 4.393 9.780 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.675 3.122 11.719 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.411 2.071 10.307 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.238 2.074 11.645 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.272 5.128 12.061 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.215 4.152 12.001 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.013 5.534 10.899 1.00 0.00 H new ATOM 287 N ARG A 20 2.200 3.043 6.585 1.00 0.00 N ATOM 288 CA ARG A 20 3.038 2.345 5.621 1.00 0.00 C ATOM 289 C ARG A 20 4.108 3.281 5.073 1.00 0.00 C ATOM 290 O ARG A 20 5.279 2.914 4.977 1.00 0.00 O ATOM 291 CB ARG A 20 2.184 1.799 4.476 1.00 0.00 C ATOM 292 CG ARG A 20 2.630 0.434 3.977 1.00 0.00 C ATOM 293 CD ARG A 20 1.514 -0.591 4.095 1.00 0.00 C ATOM 294 NE ARG A 20 1.861 -1.852 3.447 1.00 0.00 N ATOM 295 CZ ARG A 20 0.992 -2.835 3.234 1.00 0.00 C ATOM 296 NH1 ARG A 20 -0.271 -2.701 3.618 1.00 0.00 N ATOM 297 NH2 ARG A 20 1.385 -3.952 2.639 1.00 0.00 N ATOM 0 H ARG A 20 1.220 3.122 6.312 1.00 0.00 H new ATOM 0 HA ARG A 20 3.527 1.512 6.126 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.147 1.734 4.807 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.210 2.505 3.646 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.947 0.511 2.937 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.495 0.100 4.550 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.297 -0.772 5.148 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.605 -0.191 3.646 1.00 0.00 H new ATOM 0 HE ARG A 20 2.824 -1.986 3.140 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.576 -1.843 4.077 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.937 -3.456 3.454 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.356 -4.058 2.344 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.717 -4.705 2.476 1.00 0.00 H new ATOM 311 N ALA A 21 3.700 4.496 4.723 1.00 0.00 N ATOM 312 CA ALA A 21 4.626 5.488 4.194 1.00 0.00 C ATOM 313 C ALA A 21 5.619 5.923 5.265 1.00 0.00 C ATOM 314 O ALA A 21 6.813 6.059 5.002 1.00 0.00 O ATOM 315 CB ALA A 21 3.865 6.689 3.653 1.00 0.00 C ATOM 0 H ALA A 21 2.734 4.817 4.796 1.00 0.00 H new ATOM 0 HA ALA A 21 5.184 5.034 3.375 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.571 7.421 3.261 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.197 6.367 2.855 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.281 7.141 4.455 1.00 0.00 H new ATOM 321 N ILE A 22 5.120 6.130 6.479 1.00 0.00 N ATOM 322 CA ILE A 22 5.970 6.537 7.590 1.00 0.00 C ATOM 323 C ILE A 22 6.935 5.417 7.958 1.00 0.00 C ATOM 324 O ILE A 22 8.075 5.670 8.347 1.00 0.00 O ATOM 325 CB ILE A 22 5.132 6.930 8.830 1.00 0.00 C ATOM 326 CG1 ILE A 22 4.498 8.310 8.633 1.00 0.00 C ATOM 327 CG2 ILE A 22 5.990 6.918 10.088 1.00 0.00 C ATOM 328 CD1 ILE A 22 4.147 8.626 7.194 1.00 0.00 C ATOM 0 H ILE A 22 4.134 6.023 6.717 1.00 0.00 H new ATOM 0 HA ILE A 22 6.535 7.411 7.268 1.00 0.00 H new ATOM 0 HB ILE A 22 4.337 6.194 8.950 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.594 8.373 9.239 1.00 0.00 H new ATOM 0 HG13 ILE A 22 5.185 9.071 9.004 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.380 7.197 10.947 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.397 5.918 10.241 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.808 7.630 9.977 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.703 9.620 7.138 1.00 0.00 H new ATOM 0 HD12 ILE A 22 5.050 8.597 6.584 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.435 7.889 6.823 1.00 0.00 H new ATOM 340 N ASN A 23 6.475 4.179 7.819 1.00 0.00 N ATOM 341 CA ASN A 23 7.307 3.025 8.124 1.00 0.00 C ATOM 342 C ASN A 23 8.598 3.090 7.321 1.00 0.00 C ATOM 343 O ASN A 23 9.679 3.282 7.878 1.00 0.00 O ATOM 344 CB ASN A 23 6.558 1.728 7.811 1.00 0.00 C ATOM 345 CG ASN A 23 6.711 0.695 8.910 1.00 0.00 C ATOM 346 OD1 ASN A 23 7.770 0.085 9.061 1.00 0.00 O ATOM 347 ND2 ASN A 23 5.652 0.494 9.684 1.00 0.00 N ATOM 0 H ASN A 23 5.534 3.951 7.498 1.00 0.00 H new ATOM 0 HA ASN A 23 7.547 3.038 9.187 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.500 1.948 7.667 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.928 1.315 6.873 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.695 -0.189 10.440 1.00 0.00 H new ATOM 0 HD22 ASN A 23 4.795 1.022 9.522 1.00 0.00 H new ATOM 354 N ILE A 24 8.475 2.945 6.005 1.00 0.00 N ATOM 355 CA ILE A 24 9.633 3.004 5.125 1.00 0.00 C ATOM 356 C ILE A 24 10.566 4.129 5.546 1.00 0.00 C ATOM 357 O ILE A 24 11.780 3.945 5.627 1.00 0.00 O ATOM 358 CB ILE A 24 9.220 3.208 3.647 1.00 0.00 C ATOM 359 CG1 ILE A 24 10.403 3.732 2.823 1.00 0.00 C ATOM 360 CG2 ILE A 24 8.040 4.164 3.544 1.00 0.00 C ATOM 361 CD1 ILE A 24 10.516 5.242 2.819 1.00 0.00 C ATOM 0 H ILE A 24 7.588 2.786 5.528 1.00 0.00 H new ATOM 0 HA ILE A 24 10.150 2.048 5.209 1.00 0.00 H new ATOM 0 HB ILE A 24 8.917 2.242 3.244 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.326 3.308 3.218 1.00 0.00 H new ATOM 0 HG13 ILE A 24 10.304 3.380 1.796 1.00 0.00 H new ATOM 0 HG21 ILE A 24 7.767 4.293 2.497 1.00 0.00 H new ATOM 0 HG22 ILE A 24 7.192 3.755 4.093 1.00 0.00 H new ATOM 0 HG23 ILE A 24 8.316 5.129 3.968 1.00 0.00 H new ATOM 0 HD11 ILE A 24 11.374 5.541 2.217 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.609 5.674 2.397 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.647 5.600 3.840 1.00 0.00 H new ATOM 373 N ALA A 25 9.993 5.294 5.812 1.00 0.00 N ATOM 374 CA ALA A 25 10.783 6.441 6.221 1.00 0.00 C ATOM 375 C ALA A 25 11.504 6.159 7.528 1.00 0.00 C ATOM 376 O ALA A 25 12.716 6.347 7.630 1.00 0.00 O ATOM 377 CB ALA A 25 9.908 7.677 6.333 1.00 0.00 C ATOM 0 H ALA A 25 8.990 5.467 5.752 1.00 0.00 H new ATOM 0 HA ALA A 25 11.538 6.630 5.458 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.517 8.527 6.641 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.452 7.889 5.366 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.127 7.504 7.073 1.00 0.00 H new ATOM 383 N SER A 26 10.764 5.680 8.520 1.00 0.00 N ATOM 384 CA SER A 26 11.359 5.349 9.804 1.00 0.00 C ATOM 385 C SER A 26 12.496 4.357 9.595 1.00 0.00 C ATOM 386 O SER A 26 13.374 4.209 10.444 1.00 0.00 O ATOM 387 CB SER A 26 10.312 4.763 10.752 1.00 0.00 C ATOM 388 OG SER A 26 10.925 4.145 11.871 1.00 0.00 O ATOM 0 H SER A 26 9.759 5.514 8.459 1.00 0.00 H new ATOM 0 HA SER A 26 11.752 6.260 10.256 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.641 5.553 11.091 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.702 4.034 10.219 1.00 0.00 H new ATOM 0 HG SER A 26 10.234 3.780 12.462 1.00 0.00 H new ATOM 394 N THR A 27 12.474 3.687 8.443 1.00 0.00 N ATOM 395 CA THR A 27 13.507 2.719 8.101 1.00 0.00 C ATOM 396 C THR A 27 14.634 3.399 7.333 1.00 0.00 C ATOM 397 O THR A 27 15.773 2.932 7.333 1.00 0.00 O ATOM 398 CB THR A 27 12.915 1.581 7.270 1.00 0.00 C ATOM 399 OG1 THR A 27 11.636 1.216 7.758 1.00 0.00 O ATOM 400 CG2 THR A 27 13.776 0.335 7.262 1.00 0.00 C ATOM 0 H THR A 27 11.750 3.799 7.733 1.00 0.00 H new ATOM 0 HA THR A 27 13.912 2.303 9.024 1.00 0.00 H new ATOM 0 HB THR A 27 12.854 1.968 6.253 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.007 1.952 7.609 1.00 0.00 H new ATOM 0 HG21 THR A 27 13.298 -0.433 6.654 1.00 0.00 H new ATOM 0 HG22 THR A 27 14.755 0.572 6.844 1.00 0.00 H new ATOM 0 HG23 THR A 27 13.896 -0.031 8.282 1.00 0.00 H new ATOM 408 N ALA A 28 14.302 4.509 6.681 1.00 0.00 N ATOM 409 CA ALA A 28 15.276 5.265 5.907 1.00 0.00 C ATOM 410 C ALA A 28 16.497 5.602 6.752 1.00 0.00 C ATOM 411 O ALA A 28 17.583 5.068 6.534 1.00 0.00 O ATOM 412 CB ALA A 28 14.641 6.535 5.360 1.00 0.00 C ATOM 0 H ALA A 28 13.362 4.905 6.675 1.00 0.00 H new ATOM 0 HA ALA A 28 15.603 4.648 5.070 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.379 7.092 4.783 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.800 6.274 4.717 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.288 7.151 6.187 1.00 0.00 H new ATOM 418 N HIS A 29 16.307 6.486 7.722 1.00 0.00 N ATOM 419 CA HIS A 29 17.391 6.889 8.607 1.00 0.00 C ATOM 420 C HIS A 29 18.162 5.671 9.098 1.00 0.00 C ATOM 421 O HIS A 29 19.392 5.677 9.139 1.00 0.00 O ATOM 422 CB HIS A 29 16.842 7.678 9.797 1.00 0.00 C ATOM 423 CG HIS A 29 15.973 6.864 10.706 1.00 0.00 C ATOM 424 ND1 HIS A 29 16.454 5.840 11.494 1.00 0.00 N ATOM 425 CD2 HIS A 29 14.643 6.934 10.954 1.00 0.00 C ATOM 426 CE1 HIS A 29 15.460 5.315 12.186 1.00 0.00 C ATOM 427 NE2 HIS A 29 14.350 5.961 11.878 1.00 0.00 N ATOM 0 H HIS A 29 15.413 6.937 7.916 1.00 0.00 H new ATOM 0 HA HIS A 29 18.072 7.529 8.045 1.00 0.00 H new ATOM 0 HB2 HIS A 29 17.676 8.082 10.371 1.00 0.00 H new ATOM 0 HB3 HIS A 29 16.270 8.528 9.426 1.00 0.00 H new ATOM 0 HD2 HIS A 29 13.944 7.626 10.508 1.00 0.00 H new ATOM 0 HE1 HIS A 29 15.541 4.496 12.885 1.00 0.00 H new ATOM 0 HE2 HIS A 29 13.426 5.769 12.264 1.00 0.00 H new ATOM 436 N ASP A 30 17.431 4.624 9.466 1.00 0.00 N ATOM 437 CA ASP A 30 18.048 3.395 9.950 1.00 0.00 C ATOM 438 C ASP A 30 18.947 2.787 8.878 1.00 0.00 C ATOM 439 O ASP A 30 19.965 2.166 9.185 1.00 0.00 O ATOM 440 CB ASP A 30 16.971 2.390 10.366 1.00 0.00 C ATOM 441 CG ASP A 30 17.554 1.047 10.760 1.00 0.00 C ATOM 442 OD1 ASP A 30 18.234 0.424 9.917 1.00 0.00 O ATOM 443 OD2 ASP A 30 17.328 0.616 11.911 1.00 0.00 O ATOM 0 H ASP A 30 16.412 4.602 9.438 1.00 0.00 H new ATOM 0 HA ASP A 30 18.660 3.637 10.819 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.403 2.796 11.203 1.00 0.00 H new ATOM 0 HB3 ASP A 30 16.270 2.251 9.543 1.00 0.00 H new ATOM 448 N VAL A 31 18.563 2.973 7.619 1.00 0.00 N ATOM 449 CA VAL A 31 19.333 2.446 6.500 1.00 0.00 C ATOM 450 C VAL A 31 20.486 3.375 6.138 1.00 0.00 C ATOM 451 O VAL A 31 21.636 2.948 6.059 1.00 0.00 O ATOM 452 CB VAL A 31 18.450 2.234 5.256 1.00 0.00 C ATOM 453 CG1 VAL A 31 19.299 1.824 4.062 1.00 0.00 C ATOM 454 CG2 VAL A 31 17.373 1.197 5.536 1.00 0.00 C ATOM 0 H VAL A 31 17.723 3.485 7.349 1.00 0.00 H new ATOM 0 HA VAL A 31 19.732 1.483 6.820 1.00 0.00 H new ATOM 0 HB VAL A 31 17.959 3.177 5.016 1.00 0.00 H new ATOM 0 HG11 VAL A 31 18.658 1.679 3.192 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.028 2.605 3.849 1.00 0.00 H new ATOM 0 HG13 VAL A 31 19.820 0.894 4.288 1.00 0.00 H new ATOM 0 HG21 VAL A 31 16.759 1.061 4.646 1.00 0.00 H new ATOM 0 HG22 VAL A 31 17.841 0.249 5.803 1.00 0.00 H new ATOM 0 HG23 VAL A 31 16.746 1.537 6.360 1.00 0.00 H new ATOM 464 N TYR A 32 20.169 4.643 5.924 1.00 0.00 N ATOM 465 CA TYR A 32 21.182 5.633 5.575 1.00 0.00 C ATOM 466 C TYR A 32 22.258 5.695 6.652 1.00 0.00 C ATOM 467 O TYR A 32 23.357 6.201 6.422 1.00 0.00 O ATOM 468 CB TYR A 32 20.545 7.013 5.393 1.00 0.00 C ATOM 469 CG TYR A 32 19.966 7.238 4.014 1.00 0.00 C ATOM 470 CD1 TYR A 32 20.787 7.555 2.938 1.00 0.00 C ATOM 471 CD2 TYR A 32 18.600 7.134 3.789 1.00 0.00 C ATOM 472 CE1 TYR A 32 20.260 7.765 1.678 1.00 0.00 C ATOM 473 CE2 TYR A 32 18.066 7.342 2.531 1.00 0.00 C ATOM 474 CZ TYR A 32 18.900 7.656 1.478 1.00 0.00 C ATOM 475 OH TYR A 32 18.372 7.864 0.225 1.00 0.00 O ATOM 0 H TYR A 32 19.220 5.012 5.985 1.00 0.00 H new ATOM 0 HA TYR A 32 21.642 5.333 4.634 1.00 0.00 H new ATOM 0 HB2 TYR A 32 19.756 7.140 6.134 1.00 0.00 H new ATOM 0 HB3 TYR A 32 21.295 7.779 5.592 1.00 0.00 H new ATOM 0 HD1 TYR A 32 21.853 7.638 3.089 1.00 0.00 H new ATOM 0 HD2 TYR A 32 17.944 6.887 4.610 1.00 0.00 H new ATOM 0 HE1 TYR A 32 20.911 8.014 0.853 1.00 0.00 H new ATOM 0 HE2 TYR A 32 17.001 7.259 2.373 1.00 0.00 H new ATOM 0 HH TYR A 32 17.399 7.748 0.256 1.00 0.00 H new ATOM 485 N SER A 33 21.932 5.168 7.824 1.00 0.00 N ATOM 486 CA SER A 33 22.864 5.148 8.942 1.00 0.00 C ATOM 487 C SER A 33 23.829 3.982 8.804 1.00 0.00 C ATOM 488 O SER A 33 25.039 4.172 8.679 1.00 0.00 O ATOM 489 CB SER A 33 22.100 5.041 10.257 1.00 0.00 C ATOM 490 OG SER A 33 22.883 5.502 11.344 1.00 0.00 O ATOM 0 H SER A 33 21.025 4.747 8.025 1.00 0.00 H new ATOM 0 HA SER A 33 23.435 6.077 8.938 1.00 0.00 H new ATOM 0 HB2 SER A 33 21.181 5.623 10.195 1.00 0.00 H new ATOM 0 HB3 SER A 33 21.810 4.004 10.428 1.00 0.00 H new ATOM 0 HG SER A 33 22.368 5.424 12.174 1.00 0.00 H new ATOM 496 N PHE A 34 23.280 2.774 8.800 1.00 0.00 N ATOM 497 CA PHE A 34 24.090 1.574 8.646 1.00 0.00 C ATOM 498 C PHE A 34 24.699 1.540 7.250 1.00 0.00 C ATOM 499 O PHE A 34 25.576 0.727 6.957 1.00 0.00 O ATOM 500 CB PHE A 34 23.243 0.322 8.881 1.00 0.00 C ATOM 501 CG PHE A 34 22.686 0.230 10.271 1.00 0.00 C ATOM 502 CD1 PHE A 34 23.333 0.841 11.333 1.00 0.00 C ATOM 503 CD2 PHE A 34 21.514 -0.467 10.518 1.00 0.00 C ATOM 504 CE1 PHE A 34 22.823 0.759 12.615 1.00 0.00 C ATOM 505 CE2 PHE A 34 20.998 -0.552 11.797 1.00 0.00 C ATOM 506 CZ PHE A 34 21.654 0.062 12.848 1.00 0.00 C ATOM 0 H PHE A 34 22.280 2.600 8.901 1.00 0.00 H new ATOM 0 HA PHE A 34 24.890 1.593 9.386 1.00 0.00 H new ATOM 0 HB2 PHE A 34 22.420 0.310 8.167 1.00 0.00 H new ATOM 0 HB3 PHE A 34 23.850 -0.561 8.682 1.00 0.00 H new ATOM 0 HD1 PHE A 34 24.247 1.388 11.157 1.00 0.00 H new ATOM 0 HD2 PHE A 34 20.998 -0.949 9.701 1.00 0.00 H new ATOM 0 HE1 PHE A 34 23.338 1.240 13.434 1.00 0.00 H new ATOM 0 HE2 PHE A 34 20.083 -1.098 11.976 1.00 0.00 H new ATOM 0 HZ PHE A 34 21.253 -0.003 13.849 1.00 0.00 H new ATOM 516 N PHE A 35 24.220 2.438 6.395 1.00 0.00 N ATOM 517 CA PHE A 35 24.695 2.540 5.025 1.00 0.00 C ATOM 518 C PHE A 35 26.204 2.342 4.942 1.00 0.00 C ATOM 519 O PHE A 35 26.669 1.241 4.665 1.00 0.00 O ATOM 520 CB PHE A 35 24.310 3.903 4.438 1.00 0.00 C ATOM 521 CG PHE A 35 23.450 3.812 3.215 1.00 0.00 C ATOM 522 CD1 PHE A 35 22.591 2.742 3.023 1.00 0.00 C ATOM 523 CD2 PHE A 35 23.524 4.793 2.242 1.00 0.00 C ATOM 524 CE1 PHE A 35 21.819 2.657 1.880 1.00 0.00 C ATOM 525 CE2 PHE A 35 22.762 4.709 1.095 1.00 0.00 C ATOM 526 CZ PHE A 35 21.909 3.640 0.913 1.00 0.00 C ATOM 0 H PHE A 35 23.493 3.113 6.634 1.00 0.00 H new ATOM 0 HA PHE A 35 24.221 1.748 4.444 1.00 0.00 H new ATOM 0 HB2 PHE A 35 23.784 4.481 5.198 1.00 0.00 H new ATOM 0 HB3 PHE A 35 25.219 4.452 4.192 1.00 0.00 H new ATOM 0 HD1 PHE A 35 22.524 1.968 3.773 1.00 0.00 H new ATOM 0 HD2 PHE A 35 24.186 5.635 2.382 1.00 0.00 H new ATOM 0 HE1 PHE A 35 21.146 1.823 1.743 1.00 0.00 H new ATOM 0 HE2 PHE A 35 22.833 5.479 0.341 1.00 0.00 H new ATOM 0 HZ PHE A 35 21.312 3.572 0.016 1.00 0.00 H new ATOM 536 N LYS A 36 26.945 3.424 5.176 1.00 0.00 N ATOM 537 CA LYS A 36 28.408 3.421 5.125 1.00 0.00 C ATOM 538 C LYS A 36 28.980 2.203 4.389 1.00 0.00 C ATOM 539 O LYS A 36 29.409 2.316 3.240 1.00 0.00 O ATOM 540 CB LYS A 36 28.991 3.515 6.538 1.00 0.00 C ATOM 541 CG LYS A 36 29.320 4.936 6.966 1.00 0.00 C ATOM 542 CD LYS A 36 28.571 5.327 8.230 1.00 0.00 C ATOM 543 CE LYS A 36 29.274 4.815 9.478 1.00 0.00 C ATOM 544 NZ LYS A 36 29.868 5.922 10.277 1.00 0.00 N ATOM 0 H LYS A 36 26.546 4.333 5.408 1.00 0.00 H new ATOM 0 HA LYS A 36 28.703 4.299 4.551 1.00 0.00 H new ATOM 0 HB2 LYS A 36 28.280 3.087 7.245 1.00 0.00 H new ATOM 0 HB3 LYS A 36 29.896 2.910 6.590 1.00 0.00 H new ATOM 0 HG2 LYS A 36 30.393 5.026 7.135 1.00 0.00 H new ATOM 0 HG3 LYS A 36 29.065 5.627 6.163 1.00 0.00 H new ATOM 0 HD2 LYS A 36 28.483 6.412 8.281 1.00 0.00 H new ATOM 0 HD3 LYS A 36 27.558 4.926 8.192 1.00 0.00 H new ATOM 0 HE2 LYS A 36 28.563 4.264 10.094 1.00 0.00 H new ATOM 0 HE3 LYS A 36 30.058 4.114 9.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 30.337 5.530 11.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 30.565 6.433 9.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 29.117 6.578 10.573 1.00 0.00 H new ATOM 558 N PRO A 37 29.002 1.024 5.036 1.00 0.00 N ATOM 559 CA PRO A 37 29.535 -0.204 4.429 1.00 0.00 C ATOM 560 C PRO A 37 28.753 -0.647 3.192 1.00 0.00 C ATOM 561 O PRO A 37 27.627 -1.131 3.298 1.00 0.00 O ATOM 562 CB PRO A 37 29.400 -1.247 5.544 1.00 0.00 C ATOM 563 CG PRO A 37 28.359 -0.700 6.459 1.00 0.00 C ATOM 564 CD PRO A 37 28.514 0.792 6.405 1.00 0.00 C ATOM 0 HA PRO A 37 30.557 -0.061 4.077 1.00 0.00 H new ATOM 0 HB2 PRO A 37 29.104 -2.217 5.144 1.00 0.00 H new ATOM 0 HB3 PRO A 37 30.346 -1.393 6.065 1.00 0.00 H new ATOM 0 HG2 PRO A 37 27.361 -1.002 6.141 1.00 0.00 H new ATOM 0 HG3 PRO A 37 28.496 -1.071 7.475 1.00 0.00 H new ATOM 0 HD2 PRO A 37 27.569 1.303 6.589 1.00 0.00 H new ATOM 0 HD3 PRO A 37 29.221 1.152 7.152 1.00 0.00 H new ATOM 572 N LYS A 38 29.369 -0.491 2.022 1.00 0.00 N ATOM 573 CA LYS A 38 28.744 -0.886 0.762 1.00 0.00 C ATOM 574 C LYS A 38 27.658 0.099 0.339 1.00 0.00 C ATOM 575 O LYS A 38 26.822 -0.210 -0.510 1.00 0.00 O ATOM 576 CB LYS A 38 28.150 -2.290 0.884 1.00 0.00 C ATOM 577 CG LYS A 38 28.009 -3.007 -0.449 1.00 0.00 C ATOM 578 CD LYS A 38 29.365 -3.336 -1.051 1.00 0.00 C ATOM 579 CE LYS A 38 29.546 -4.835 -1.225 1.00 0.00 C ATOM 580 NZ LYS A 38 30.540 -5.155 -2.287 1.00 0.00 N ATOM 0 H LYS A 38 30.303 -0.093 1.921 1.00 0.00 H new ATOM 0 HA LYS A 38 29.519 -0.884 -0.005 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.780 -2.887 1.543 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.170 -2.221 1.356 1.00 0.00 H new ATOM 0 HG2 LYS A 38 27.439 -3.926 -0.311 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.444 -2.382 -1.141 1.00 0.00 H new ATOM 0 HD2 LYS A 38 29.465 -2.841 -2.017 1.00 0.00 H new ATOM 0 HD3 LYS A 38 30.154 -2.945 -0.409 1.00 0.00 H new ATOM 0 HE2 LYS A 38 29.869 -5.274 -0.281 1.00 0.00 H new ATOM 0 HE3 LYS A 38 28.588 -5.290 -1.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 30.634 -6.187 -2.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 30.219 -4.759 -3.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 31.461 -4.743 -2.036 1.00 0.00 H new ATOM 594 N HIS A 39 27.674 1.284 0.938 1.00 0.00 N ATOM 595 CA HIS A 39 26.687 2.312 0.625 1.00 0.00 C ATOM 596 C HIS A 39 27.354 3.667 0.415 1.00 0.00 C ATOM 597 O HIS A 39 28.519 3.859 0.764 1.00 0.00 O ATOM 598 CB HIS A 39 25.656 2.390 1.743 1.00 0.00 C ATOM 599 CG HIS A 39 25.016 1.068 2.029 1.00 0.00 C ATOM 600 ND1 HIS A 39 25.594 0.113 2.836 1.00 0.00 N ATOM 601 CD2 HIS A 39 23.854 0.530 1.587 1.00 0.00 C ATOM 602 CE1 HIS A 39 24.820 -0.954 2.878 1.00 0.00 C ATOM 603 NE2 HIS A 39 23.755 -0.726 2.131 1.00 0.00 N ATOM 0 H HIS A 39 28.359 1.557 1.643 1.00 0.00 H new ATOM 0 HA HIS A 39 26.186 2.042 -0.305 1.00 0.00 H new ATOM 0 HB2 HIS A 39 26.135 2.761 2.649 1.00 0.00 H new ATOM 0 HB3 HIS A 39 24.885 3.111 1.472 1.00 0.00 H new ATOM 0 HD1 HIS A 39 26.483 0.215 3.325 1.00 0.00 H new ATOM 0 HD2 HIS A 39 23.139 1.002 0.929 1.00 0.00 H new ATOM 0 HE1 HIS A 39 25.023 -1.860 3.430 1.00 0.00 H new ATOM 612 N LYS A 40 26.609 4.599 -0.170 1.00 0.00 N ATOM 613 CA LYS A 40 27.126 5.937 -0.443 1.00 0.00 C ATOM 614 C LYS A 40 27.311 6.738 0.842 1.00 0.00 C ATOM 615 O LYS A 40 26.887 6.316 1.918 1.00 0.00 O ATOM 616 CB LYS A 40 26.183 6.683 -1.389 1.00 0.00 C ATOM 617 CG LYS A 40 26.472 6.430 -2.859 1.00 0.00 C ATOM 618 CD LYS A 40 25.192 6.354 -3.675 1.00 0.00 C ATOM 619 CE LYS A 40 24.605 4.952 -3.660 1.00 0.00 C ATOM 620 NZ LYS A 40 23.170 4.947 -4.059 1.00 0.00 N ATOM 0 H LYS A 40 25.644 4.453 -0.465 1.00 0.00 H new ATOM 0 HA LYS A 40 28.102 5.826 -0.915 1.00 0.00 H new ATOM 0 HB2 LYS A 40 25.156 6.388 -1.173 1.00 0.00 H new ATOM 0 HB3 LYS A 40 26.255 7.753 -1.192 1.00 0.00 H new ATOM 0 HG2 LYS A 40 27.106 7.227 -3.248 1.00 0.00 H new ATOM 0 HG3 LYS A 40 27.029 5.499 -2.966 1.00 0.00 H new ATOM 0 HD2 LYS A 40 24.463 7.059 -3.277 1.00 0.00 H new ATOM 0 HD3 LYS A 40 25.396 6.653 -4.703 1.00 0.00 H new ATOM 0 HE2 LYS A 40 25.172 4.313 -4.337 1.00 0.00 H new ATOM 0 HE3 LYS A 40 24.706 4.527 -2.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 22.807 3.973 -4.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 22.624 5.536 -3.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 23.076 5.329 -5.022 1.00 0.00 H new ATOM 634 N LYS A 41 27.949 7.898 0.716 1.00 0.00 N ATOM 635 CA LYS A 41 28.198 8.770 1.858 1.00 0.00 C ATOM 636 C LYS A 41 29.203 8.142 2.818 1.00 0.00 C ATOM 637 O LYS A 41 29.241 6.923 2.987 1.00 0.00 O ATOM 638 CB LYS A 41 26.891 9.072 2.594 1.00 0.00 C ATOM 639 CG LYS A 41 26.415 10.505 2.421 1.00 0.00 C ATOM 640 CD LYS A 41 26.165 10.837 0.958 1.00 0.00 C ATOM 641 CE LYS A 41 26.054 12.338 0.738 1.00 0.00 C ATOM 642 NZ LYS A 41 24.711 12.729 0.230 1.00 0.00 N ATOM 0 H LYS A 41 28.304 8.257 -0.170 1.00 0.00 H new ATOM 0 HA LYS A 41 28.618 9.703 1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 41 26.116 8.394 2.235 1.00 0.00 H new ATOM 0 HB3 LYS A 41 27.026 8.868 3.656 1.00 0.00 H new ATOM 0 HG2 LYS A 41 25.498 10.656 2.991 1.00 0.00 H new ATOM 0 HG3 LYS A 41 27.160 11.189 2.828 1.00 0.00 H new ATOM 0 HD2 LYS A 41 26.977 10.438 0.349 1.00 0.00 H new ATOM 0 HD3 LYS A 41 25.248 10.351 0.625 1.00 0.00 H new ATOM 0 HE2 LYS A 41 26.252 12.857 1.675 1.00 0.00 H new ATOM 0 HE3 LYS A 41 26.817 12.658 0.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 24.678 13.760 0.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 24.531 12.254 -0.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 23.984 12.447 0.918 1.00 0.00 H new ATOM 656 N LYS A 42 30.018 8.987 3.443 1.00 0.00 N ATOM 657 CA LYS A 42 31.028 8.520 4.388 1.00 0.00 C ATOM 658 C LYS A 42 32.038 7.609 3.699 1.00 0.00 C ATOM 659 O LYS A 42 33.125 8.104 3.332 1.00 0.00 O ATOM 660 CB LYS A 42 30.365 7.780 5.552 1.00 0.00 C ATOM 661 CG LYS A 42 31.170 7.827 6.839 1.00 0.00 C ATOM 662 CD LYS A 42 30.595 8.835 7.820 1.00 0.00 C ATOM 663 CE LYS A 42 30.840 10.263 7.357 1.00 0.00 C ATOM 664 NZ LYS A 42 31.421 11.104 8.440 1.00 0.00 N ATOM 665 OXT LYS A 42 31.735 6.409 3.531 1.00 0.00 O ATOM 0 H LYS A 42 29.999 9.998 3.312 1.00 0.00 H new ATOM 0 HA LYS A 42 31.557 9.391 4.775 1.00 0.00 H new ATOM 0 HB2 LYS A 42 29.381 8.212 5.733 1.00 0.00 H new ATOM 0 HB3 LYS A 42 30.209 6.739 5.268 1.00 0.00 H new ATOM 0 HG2 LYS A 42 31.183 6.838 7.298 1.00 0.00 H new ATOM 0 HG3 LYS A 42 32.204 8.087 6.613 1.00 0.00 H new ATOM 0 HD2 LYS A 42 29.524 8.666 7.932 1.00 0.00 H new ATOM 0 HD3 LYS A 42 31.045 8.687 8.802 1.00 0.00 H new ATOM 0 HE2 LYS A 42 31.514 10.257 6.501 1.00 0.00 H new ATOM 0 HE3 LYS A 42 29.901 10.702 7.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 31.573 12.070 8.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 30.766 11.131 9.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 32.330 10.699 8.744 1.00 0.00 H new TER 679 LYS A 42