USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 339 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 29 HIS : no HD1:sc= 0.251 K(o=1.1,f=-0.8) USER MOD Set 1.2: A 33 SER OG : rot -171:sc= 0.839 USER MOD Set 2.1: A 19 TYR OH : rot -155:sc= -0.128 USER MOD Set 2.2: A 23 GLN : amide:sc= -0.0351 K(o=-0.16,f=-1) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.0124 X(o=-0.012,f=-0.0017) USER MOD Single : A 17 THR OG1 : rot -33:sc= 0.981 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0483) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -146:sc= -0.142 (180deg=-0.594) USER MOD Single : A 25 SER OG : rot 50:sc= 0.554 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 35 HIS : no HD1:sc= -1.28 K(o=-1.3,f=-2) USER MOD Single : A 36 GLN : amide:sc= -0.0793 X(o=-0.079,f=-0.01) USER MOD Single : A 38 HIS : no HD1:sc= -0.219 X(o=-0.22,f=-0.012) USER MOD Single : A 40 LYS NZ :NH3+ 171:sc= 0.0106 (180deg=0.00455) USER MOD Single : A 41 HIS :FLIP no HD1:sc= -0.864 F(o=-3.1,f=-0.86) USER MOD Single : A 42 THR OG1 : rot 65:sc= 0.156 USER MOD Single : A 46 ASN : amide:sc= -2.15! C(o=-2.2!,f=-2!) USER MOD Single : A 47 THR OG1 : rot 75:sc= 0.148 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.933 -29.818 5.691 1.00 0.00 N ATOM 2 CA SER A 1 9.893 -29.132 6.517 1.00 0.00 C ATOM 3 C SER A 1 10.486 -27.927 7.200 1.00 0.00 C ATOM 4 O SER A 1 10.657 -27.910 8.419 1.00 0.00 O ATOM 5 CB SER A 1 9.356 -30.089 7.600 1.00 0.00 C ATOM 6 OG SER A 1 8.187 -29.543 8.199 1.00 0.00 O ATOM 0 H1 SER A 1 10.514 -30.648 5.224 1.00 0.00 H new ATOM 0 H2 SER A 1 11.293 -29.160 4.970 1.00 0.00 H new ATOM 0 H3 SER A 1 11.716 -30.124 6.303 1.00 0.00 H new ATOM 0 HA SER A 1 9.082 -28.826 5.857 1.00 0.00 H new ATOM 0 HB2 SER A 1 9.128 -31.059 7.158 1.00 0.00 H new ATOM 0 HB3 SER A 1 10.119 -30.256 8.360 1.00 0.00 H new ATOM 0 HG SER A 1 7.853 -30.159 8.884 1.00 0.00 H new ATOM 14 N SER A 2 10.812 -26.886 6.408 1.00 0.00 N ATOM 15 CA SER A 2 11.384 -25.695 6.980 1.00 0.00 C ATOM 16 C SER A 2 11.033 -24.560 6.065 1.00 0.00 C ATOM 17 O SER A 2 10.952 -24.729 4.850 1.00 0.00 O ATOM 18 CB SER A 2 12.921 -25.751 7.106 1.00 0.00 C ATOM 19 OG SER A 2 13.407 -24.564 7.728 1.00 0.00 O ATOM 0 H SER A 2 10.685 -26.863 5.396 1.00 0.00 H new ATOM 0 HA SER A 2 10.987 -25.579 7.988 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.214 -26.623 7.691 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.370 -25.864 6.119 1.00 0.00 H new ATOM 0 HG SER A 2 14.383 -24.611 7.805 1.00 0.00 H new ATOM 25 N THR A 3 10.812 -23.363 6.648 1.00 0.00 N ATOM 26 CA THR A 3 10.472 -22.220 5.844 1.00 0.00 C ATOM 27 C THR A 3 11.760 -21.714 5.236 1.00 0.00 C ATOM 28 O THR A 3 12.755 -21.496 5.925 1.00 0.00 O ATOM 29 CB THR A 3 9.858 -21.092 6.645 1.00 0.00 C ATOM 30 OG1 THR A 3 8.695 -21.555 7.325 1.00 0.00 O ATOM 31 CG2 THR A 3 9.490 -19.951 5.692 1.00 0.00 C ATOM 0 H THR A 3 10.866 -23.186 7.651 1.00 0.00 H new ATOM 0 HA THR A 3 9.734 -22.528 5.103 1.00 0.00 H new ATOM 0 HB THR A 3 10.573 -20.735 7.386 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.304 -20.820 7.842 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.046 -19.132 6.259 1.00 0.00 H new ATOM 0 HG22 THR A 3 10.387 -19.597 5.185 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.774 -20.311 4.953 1.00 0.00 H new ATOM 39 N PRO A 4 11.733 -21.528 3.925 1.00 0.00 N ATOM 40 CA PRO A 4 12.901 -21.042 3.176 1.00 0.00 C ATOM 41 C PRO A 4 13.299 -19.655 3.572 1.00 0.00 C ATOM 42 O PRO A 4 14.398 -19.434 4.079 1.00 0.00 O ATOM 43 CB PRO A 4 12.444 -21.072 1.702 1.00 0.00 C ATOM 44 CG PRO A 4 10.931 -21.072 1.766 1.00 0.00 C ATOM 45 CD PRO A 4 10.572 -21.773 3.059 1.00 0.00 C ATOM 0 HA PRO A 4 13.780 -21.657 3.369 1.00 0.00 H new ATOM 0 HB2 PRO A 4 12.817 -20.206 1.155 1.00 0.00 H new ATOM 0 HB3 PRO A 4 12.818 -21.958 1.190 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.539 -20.055 1.751 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.503 -21.591 0.908 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.657 -21.369 3.493 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.407 -22.839 2.903 1.00 0.00 H new ATOM 53 N ASP A 5 12.403 -18.684 3.344 1.00 0.00 N ATOM 54 CA ASP A 5 12.708 -17.334 3.691 1.00 0.00 C ATOM 55 C ASP A 5 11.404 -16.577 3.733 1.00 0.00 C ATOM 56 O ASP A 5 10.420 -17.038 4.305 1.00 0.00 O ATOM 57 CB ASP A 5 13.631 -16.654 2.680 1.00 0.00 C ATOM 58 CG ASP A 5 14.339 -15.443 3.271 1.00 0.00 C ATOM 59 OD1 ASP A 5 15.111 -15.627 4.246 1.00 0.00 O ATOM 60 OD2 ASP A 5 14.112 -14.316 2.752 1.00 0.00 O ATOM 0 H ASP A 5 11.483 -18.827 2.927 1.00 0.00 H new ATOM 0 HA ASP A 5 13.227 -17.335 4.650 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.373 -17.371 2.329 1.00 0.00 H new ATOM 0 HB3 ASP A 5 13.050 -16.345 1.811 1.00 0.00 H new ATOM 65 N GLY A 6 11.386 -15.388 3.113 1.00 0.00 N ATOM 66 CA GLY A 6 10.183 -14.587 3.106 1.00 0.00 C ATOM 67 C GLY A 6 10.393 -13.471 2.118 1.00 0.00 C ATOM 68 O GLY A 6 9.449 -12.989 1.506 1.00 0.00 O ATOM 0 H GLY A 6 12.181 -14.978 2.623 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.321 -15.192 2.825 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.982 -14.187 4.100 1.00 0.00 H new ATOM 72 N THR A 7 11.665 -13.033 1.953 1.00 0.00 N ATOM 73 CA THR A 7 11.953 -11.963 1.011 1.00 0.00 C ATOM 74 C THR A 7 12.469 -12.621 -0.224 1.00 0.00 C ATOM 75 O THR A 7 12.249 -12.157 -1.336 1.00 0.00 O ATOM 76 CB THR A 7 13.006 -10.997 1.504 1.00 0.00 C ATOM 77 OG1 THR A 7 12.504 -10.252 2.610 1.00 0.00 O ATOM 78 CG2 THR A 7 13.384 -10.052 0.358 1.00 0.00 C ATOM 0 H THR A 7 12.475 -13.401 2.451 1.00 0.00 H new ATOM 0 HA THR A 7 11.043 -11.384 0.854 1.00 0.00 H new ATOM 0 HB THR A 7 13.888 -11.547 1.831 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.193 -9.630 2.925 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.144 -9.350 0.701 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.777 -10.632 -0.477 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.501 -9.502 0.034 1.00 0.00 H new ATOM 86 N TRP A 8 13.174 -13.727 -0.032 1.00 0.00 N ATOM 87 CA TRP A 8 13.717 -14.460 -1.131 1.00 0.00 C ATOM 88 C TRP A 8 12.551 -14.945 -1.992 1.00 0.00 C ATOM 89 O TRP A 8 12.645 -14.993 -3.212 1.00 0.00 O ATOM 90 CB TRP A 8 14.524 -15.683 -0.657 1.00 0.00 C ATOM 91 CG TRP A 8 14.286 -16.921 -1.473 1.00 0.00 C ATOM 92 CD1 TRP A 8 15.021 -17.410 -2.503 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.184 -17.840 -1.295 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.461 -18.551 -2.976 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.327 -18.828 -2.241 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.139 -17.863 -0.421 1.00 0.00 C ATOM 97 CZ2 TRP A 8 12.441 -19.853 -2.338 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.233 -18.895 -0.511 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.384 -19.881 -1.462 1.00 0.00 C ATOM 0 H TRP A 8 13.376 -14.125 0.885 1.00 0.00 H new ATOM 0 HA TRP A 8 14.390 -13.810 -1.690 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.586 -15.439 -0.686 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.273 -15.891 0.383 1.00 0.00 H new ATOM 0 HD1 TRP A 8 15.921 -16.956 -2.890 1.00 0.00 H new ATOM 0 HE1 TRP A 8 14.820 -19.112 -3.749 1.00 0.00 H new ATOM 0 HE3 TRP A 8 12.024 -17.090 0.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 12.564 -20.625 -3.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.396 -18.933 0.170 1.00 0.00 H new ATOM 0 HH2 TRP A 8 10.664 -20.684 -1.519 1.00 0.00 H new ATOM 110 N VAL A 9 11.436 -15.312 -1.341 1.00 0.00 N ATOM 111 CA VAL A 9 10.282 -15.801 -2.079 1.00 0.00 C ATOM 112 C VAL A 9 9.670 -14.643 -2.831 1.00 0.00 C ATOM 113 O VAL A 9 9.005 -14.836 -3.846 1.00 0.00 O ATOM 114 CB VAL A 9 9.227 -16.388 -1.196 1.00 0.00 C ATOM 115 CG1 VAL A 9 8.660 -15.274 -0.309 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.175 -17.027 -2.082 1.00 0.00 C ATOM 0 H VAL A 9 11.318 -15.278 -0.328 1.00 0.00 H new ATOM 0 HA VAL A 9 10.634 -16.589 -2.745 1.00 0.00 H new ATOM 0 HB VAL A 9 9.623 -17.160 -0.537 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.888 -15.685 0.342 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.460 -14.850 0.298 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.228 -14.494 -0.936 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.393 -17.463 -1.461 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.740 -16.270 -2.735 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.635 -17.808 -2.688 1.00 0.00 H new ATOM 126 N LYS A 10 9.883 -13.413 -2.345 1.00 0.00 N ATOM 127 CA LYS A 10 9.319 -12.262 -3.027 1.00 0.00 C ATOM 128 C LYS A 10 9.954 -12.202 -4.390 1.00 0.00 C ATOM 129 O LYS A 10 9.393 -11.647 -5.321 1.00 0.00 O ATOM 130 CB LYS A 10 9.589 -10.921 -2.315 1.00 0.00 C ATOM 131 CG LYS A 10 8.826 -10.793 -0.998 1.00 0.00 C ATOM 132 CD LYS A 10 9.099 -9.460 -0.292 1.00 0.00 C ATOM 133 CE LYS A 10 8.332 -9.328 1.025 1.00 0.00 C ATOM 134 NZ LYS A 10 8.634 -8.031 1.669 1.00 0.00 N ATOM 0 H LYS A 10 10.426 -13.201 -1.508 1.00 0.00 H new ATOM 0 HA LYS A 10 8.237 -12.390 -3.055 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.658 -10.824 -2.123 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.308 -10.100 -2.975 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.757 -10.887 -1.190 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.105 -11.614 -0.338 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.168 -9.367 -0.098 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.823 -8.639 -0.954 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.261 -9.409 0.839 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.602 -10.145 1.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.106 -7.956 2.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.654 -7.969 1.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.355 -7.255 1.035 1.00 0.00 H new ATOM 148 N CYS A 11 11.163 -12.783 -4.516 1.00 0.00 N ATOM 149 CA CYS A 11 11.845 -12.783 -5.786 1.00 0.00 C ATOM 150 C CYS A 11 11.158 -13.800 -6.642 1.00 0.00 C ATOM 151 O CYS A 11 10.924 -13.579 -7.828 1.00 0.00 O ATOM 152 CB CYS A 11 13.334 -13.176 -5.677 1.00 0.00 C ATOM 153 SG CYS A 11 13.919 -14.015 -7.177 1.00 0.00 S ATOM 0 H CYS A 11 11.665 -13.246 -3.758 1.00 0.00 H new ATOM 0 HA CYS A 11 11.810 -11.774 -6.196 1.00 0.00 H new ATOM 0 HB2 CYS A 11 13.934 -12.283 -5.502 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.476 -13.829 -4.816 1.00 0.00 H new ATOM 158 N ARG A 12 10.825 -14.953 -6.039 1.00 0.00 N ATOM 159 CA ARG A 12 10.165 -15.992 -6.763 1.00 0.00 C ATOM 160 C ARG A 12 8.910 -15.416 -7.326 1.00 0.00 C ATOM 161 O ARG A 12 8.579 -15.628 -8.483 1.00 0.00 O ATOM 162 CB ARG A 12 9.763 -17.160 -5.867 1.00 0.00 C ATOM 163 CG ARG A 12 10.949 -17.855 -5.249 1.00 0.00 C ATOM 164 CD ARG A 12 11.541 -18.912 -6.162 1.00 0.00 C ATOM 165 NE ARG A 12 12.608 -19.618 -5.419 1.00 0.00 N ATOM 166 CZ ARG A 12 13.025 -20.858 -5.825 1.00 0.00 C ATOM 167 NH1 ARG A 12 12.446 -21.455 -6.907 1.00 0.00 N ATOM 168 NH2 ARG A 12 14.019 -21.501 -5.144 1.00 0.00 N ATOM 0 H ARG A 12 11.011 -15.165 -5.059 1.00 0.00 H new ATOM 0 HA ARG A 12 10.849 -16.363 -7.526 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.107 -16.796 -5.076 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.189 -17.880 -6.451 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.714 -17.117 -5.008 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.646 -18.318 -4.310 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.771 -19.614 -6.480 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.946 -18.452 -7.064 1.00 0.00 H new ATOM 0 HE ARG A 12 13.034 -19.180 -4.602 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.701 -20.978 -7.415 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.758 -22.378 -7.208 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.451 -21.058 -4.333 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.330 -22.424 -5.446 1.00 0.00 H new ATOM 182 N HIS A 13 8.194 -14.668 -6.499 1.00 0.00 N ATOM 183 CA HIS A 13 6.944 -14.069 -6.933 1.00 0.00 C ATOM 184 C HIS A 13 7.259 -12.949 -7.914 1.00 0.00 C ATOM 185 O HIS A 13 6.553 -12.759 -8.899 1.00 0.00 O ATOM 186 CB HIS A 13 6.142 -13.468 -5.773 1.00 0.00 C ATOM 187 CG HIS A 13 5.000 -12.612 -6.219 1.00 0.00 C ATOM 188 ND1 HIS A 13 3.846 -13.196 -6.735 1.00 0.00 N ATOM 189 CD2 HIS A 13 4.881 -11.258 -6.210 1.00 0.00 C ATOM 190 CE1 HIS A 13 3.065 -12.170 -7.022 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.641 -10.987 -6.724 1.00 0.00 N ATOM 0 H HIS A 13 8.455 -14.464 -5.534 1.00 0.00 H new ATOM 0 HA HIS A 13 6.344 -14.858 -7.386 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.759 -14.276 -5.150 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.810 -12.874 -5.149 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.614 -10.543 -5.868 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.077 -12.267 -7.447 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.230 -10.063 -6.857 1.00 0.00 H new ATOM 199 N ASP A 14 8.327 -12.191 -7.644 1.00 0.00 N ATOM 200 CA ASP A 14 8.685 -11.077 -8.524 1.00 0.00 C ATOM 201 C ASP A 14 8.930 -11.615 -9.923 1.00 0.00 C ATOM 202 O ASP A 14 8.354 -11.133 -10.884 1.00 0.00 O ATOM 203 CB ASP A 14 9.963 -10.343 -8.079 1.00 0.00 C ATOM 204 CG ASP A 14 10.133 -9.007 -8.789 1.00 0.00 C ATOM 205 OD1 ASP A 14 9.228 -8.143 -8.647 1.00 0.00 O ATOM 206 OD2 ASP A 14 11.171 -8.832 -9.478 1.00 0.00 O ATOM 0 H ASP A 14 8.945 -12.324 -6.843 1.00 0.00 H new ATOM 0 HA ASP A 14 7.857 -10.369 -8.490 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.930 -10.179 -7.002 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.830 -10.972 -8.279 1.00 0.00 H new ATOM 211 N CYS A 15 9.794 -12.633 -10.048 1.00 0.00 N ATOM 212 CA CYS A 15 10.088 -13.176 -11.369 1.00 0.00 C ATOM 213 C CYS A 15 8.880 -13.914 -11.835 1.00 0.00 C ATOM 214 O CYS A 15 8.653 -14.049 -13.024 1.00 0.00 O ATOM 215 CB CYS A 15 11.285 -14.163 -11.385 1.00 0.00 C ATOM 216 SG CYS A 15 12.861 -13.317 -11.018 1.00 0.00 S ATOM 0 H CYS A 15 10.284 -13.081 -9.274 1.00 0.00 H new ATOM 0 HA CYS A 15 10.354 -12.338 -12.013 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.116 -14.952 -10.652 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.348 -14.643 -12.362 1.00 0.00 H new ATOM 221 N PHE A 16 8.078 -14.414 -10.895 1.00 0.00 N ATOM 222 CA PHE A 16 6.895 -15.151 -11.266 1.00 0.00 C ATOM 223 C PHE A 16 5.993 -14.230 -12.030 1.00 0.00 C ATOM 224 O PHE A 16 5.503 -14.576 -13.087 1.00 0.00 O ATOM 225 CB PHE A 16 6.120 -15.668 -10.082 1.00 0.00 C ATOM 226 CG PHE A 16 4.933 -16.453 -10.455 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.065 -17.595 -11.212 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.681 -16.060 -10.047 1.00 0.00 C ATOM 229 CE1 PHE A 16 3.961 -18.331 -11.551 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.577 -16.799 -10.390 1.00 0.00 C ATOM 231 CZ PHE A 16 2.718 -17.933 -11.139 1.00 0.00 C ATOM 0 H PHE A 16 8.231 -14.319 -9.891 1.00 0.00 H new ATOM 0 HA PHE A 16 7.220 -16.011 -11.852 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.777 -16.286 -9.470 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.809 -14.825 -9.465 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.044 -17.912 -11.540 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.565 -15.165 -9.453 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.071 -19.227 -12.144 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.596 -16.484 -10.068 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.849 -18.515 -11.406 1.00 0.00 H new ATOM 241 N THR A 17 5.760 -13.030 -11.494 1.00 0.00 N ATOM 242 CA THR A 17 4.881 -12.090 -12.173 1.00 0.00 C ATOM 243 C THR A 17 5.505 -11.750 -13.500 1.00 0.00 C ATOM 244 O THR A 17 4.813 -11.598 -14.498 1.00 0.00 O ATOM 245 CB THR A 17 4.672 -10.807 -11.412 1.00 0.00 C ATOM 246 OG1 THR A 17 5.923 -10.170 -11.158 1.00 0.00 O ATOM 247 CG2 THR A 17 3.971 -11.134 -10.096 1.00 0.00 C ATOM 0 H THR A 17 6.158 -12.697 -10.616 1.00 0.00 H new ATOM 0 HA THR A 17 3.907 -12.568 -12.273 1.00 0.00 H new ATOM 0 HB THR A 17 4.059 -10.125 -12.001 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.618 -10.850 -11.037 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.811 -10.216 -9.531 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.010 -11.605 -10.303 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.591 -11.815 -9.513 1.00 0.00 H new ATOM 255 N LYS A 18 6.840 -11.620 -13.524 1.00 0.00 N ATOM 256 CA LYS A 18 7.520 -11.300 -14.769 1.00 0.00 C ATOM 257 C LYS A 18 7.325 -12.467 -15.701 1.00 0.00 C ATOM 258 O LYS A 18 7.275 -12.306 -16.919 1.00 0.00 O ATOM 259 CB LYS A 18 9.035 -11.086 -14.604 1.00 0.00 C ATOM 260 CG LYS A 18 9.383 -9.670 -14.154 1.00 0.00 C ATOM 261 CD LYS A 18 8.324 -9.075 -13.236 1.00 0.00 C ATOM 262 CE LYS A 18 8.866 -7.946 -12.374 1.00 0.00 C ATOM 263 NZ LYS A 18 9.374 -6.844 -13.221 1.00 0.00 N ATOM 0 H LYS A 18 7.449 -11.730 -12.713 1.00 0.00 H new ATOM 0 HA LYS A 18 7.098 -10.368 -15.144 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.422 -11.800 -13.876 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.533 -11.295 -15.551 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.343 -9.682 -13.637 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.500 -9.032 -15.030 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.495 -8.702 -13.837 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.924 -9.859 -12.593 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.081 -7.574 -11.716 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.666 -8.320 -11.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.599 -6.023 -12.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.233 -7.156 -13.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.648 -6.578 -13.917 1.00 0.00 H new ATOM 277 N TYR A 19 7.210 -13.670 -15.127 1.00 0.00 N ATOM 278 CA TYR A 19 7.039 -14.846 -15.928 1.00 0.00 C ATOM 279 C TYR A 19 5.628 -14.863 -16.435 1.00 0.00 C ATOM 280 O TYR A 19 5.385 -15.070 -17.617 1.00 0.00 O ATOM 281 CB TYR A 19 7.271 -16.123 -15.148 1.00 0.00 C ATOM 282 CG TYR A 19 6.549 -17.286 -15.694 1.00 0.00 C ATOM 283 CD1 TYR A 19 6.977 -17.896 -16.848 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.436 -17.768 -15.057 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.301 -18.974 -17.354 1.00 0.00 C ATOM 286 CE2 TYR A 19 4.759 -18.843 -15.562 1.00 0.00 C ATOM 287 CZ TYR A 19 5.192 -19.447 -16.712 1.00 0.00 C ATOM 288 OH TYR A 19 4.496 -20.558 -17.230 1.00 0.00 O ATOM 0 H TYR A 19 7.234 -13.835 -14.121 1.00 0.00 H new ATOM 0 HA TYR A 19 7.771 -14.809 -16.734 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.339 -16.342 -15.135 1.00 0.00 H new ATOM 0 HB3 TYR A 19 6.964 -15.968 -14.114 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.852 -17.523 -17.359 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.091 -17.295 -14.149 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.645 -19.450 -18.260 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.882 -19.216 -15.054 1.00 0.00 H new ATOM 0 HH TYR A 19 3.564 -20.530 -16.928 1.00 0.00 H new ATOM 298 N LYS A 20 4.668 -14.658 -15.530 1.00 0.00 N ATOM 299 CA LYS A 20 3.283 -14.661 -15.925 1.00 0.00 C ATOM 300 C LYS A 20 3.119 -13.603 -16.959 1.00 0.00 C ATOM 301 O LYS A 20 2.377 -13.767 -17.917 1.00 0.00 O ATOM 302 CB LYS A 20 2.342 -14.341 -14.775 1.00 0.00 C ATOM 303 CG LYS A 20 2.475 -15.329 -13.640 1.00 0.00 C ATOM 304 CD LYS A 20 2.003 -16.736 -14.024 1.00 0.00 C ATOM 305 CE LYS A 20 0.560 -17.004 -13.605 1.00 0.00 C ATOM 306 NZ LYS A 20 0.164 -18.382 -13.976 1.00 0.00 N ATOM 0 H LYS A 20 4.833 -14.492 -14.537 1.00 0.00 H new ATOM 0 HA LYS A 20 3.032 -15.658 -16.288 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.549 -13.336 -14.407 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.314 -14.342 -15.137 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.517 -15.373 -13.322 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.896 -14.976 -12.786 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.094 -16.864 -15.103 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.656 -17.474 -13.559 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.455 -16.866 -12.529 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.105 -16.286 -14.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.820 -18.551 -13.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.246 -18.501 -15.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.788 -19.063 -13.498 1.00 0.00 H new ATOM 320 N SER A 21 3.823 -12.490 -16.777 1.00 0.00 N ATOM 321 CA SER A 21 3.736 -11.399 -17.735 1.00 0.00 C ATOM 322 C SER A 21 4.268 -11.916 -19.054 1.00 0.00 C ATOM 323 O SER A 21 3.789 -11.543 -20.119 1.00 0.00 O ATOM 324 CB SER A 21 4.568 -10.162 -17.336 1.00 0.00 C ATOM 325 OG SER A 21 4.397 -9.124 -18.296 1.00 0.00 O ATOM 0 H SER A 21 4.449 -12.323 -15.989 1.00 0.00 H new ATOM 0 HA SER A 21 2.695 -11.081 -17.785 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.261 -9.810 -16.351 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.622 -10.431 -17.264 1.00 0.00 H new ATOM 0 HG SER A 21 4.928 -8.344 -18.032 1.00 0.00 H new ATOM 331 N CYS A 22 5.289 -12.791 -18.985 1.00 0.00 N ATOM 332 CA CYS A 22 5.875 -13.341 -20.195 1.00 0.00 C ATOM 333 C CYS A 22 4.830 -14.210 -20.860 1.00 0.00 C ATOM 334 O CYS A 22 4.708 -14.228 -22.080 1.00 0.00 O ATOM 335 CB CYS A 22 7.111 -14.218 -19.917 1.00 0.00 C ATOM 336 SG CYS A 22 8.056 -14.556 -21.439 1.00 0.00 S ATOM 0 H CYS A 22 5.710 -13.120 -18.116 1.00 0.00 H new ATOM 0 HA CYS A 22 6.193 -12.507 -20.821 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.755 -13.720 -19.192 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.795 -15.160 -19.468 1.00 0.00 H new ATOM 341 N GLN A 23 4.058 -14.950 -20.049 1.00 0.00 N ATOM 342 CA GLN A 23 3.034 -15.820 -20.606 1.00 0.00 C ATOM 343 C GLN A 23 1.931 -14.945 -21.159 1.00 0.00 C ATOM 344 O GLN A 23 1.174 -15.362 -22.033 1.00 0.00 O ATOM 345 CB GLN A 23 2.407 -16.775 -19.565 1.00 0.00 C ATOM 346 CG GLN A 23 3.285 -17.997 -19.287 1.00 0.00 C ATOM 347 CD GLN A 23 2.408 -19.085 -18.687 1.00 0.00 C ATOM 348 OE1 GLN A 23 2.118 -19.079 -17.494 1.00 0.00 O ATOM 349 NE2 GLN A 23 1.968 -20.046 -19.537 1.00 0.00 N ATOM 0 H GLN A 23 4.126 -14.959 -19.031 1.00 0.00 H new ATOM 0 HA GLN A 23 3.510 -16.437 -21.369 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.239 -16.233 -18.634 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.432 -17.106 -19.922 1.00 0.00 H new ATOM 0 HG2 GLN A 23 3.750 -18.348 -20.208 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.092 -17.738 -18.601 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.231 -20.015 -20.522 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.374 -20.799 -19.191 1.00 0.00 H new ATOM 358 N MET A 24 1.828 -13.701 -20.648 1.00 0.00 N ATOM 359 CA MET A 24 0.798 -12.806 -21.121 1.00 0.00 C ATOM 360 C MET A 24 1.310 -12.157 -22.363 1.00 0.00 C ATOM 361 O MET A 24 0.549 -11.587 -23.142 1.00 0.00 O ATOM 362 CB MET A 24 0.460 -11.706 -20.128 1.00 0.00 C ATOM 363 CG MET A 24 -0.228 -12.240 -18.886 1.00 0.00 C ATOM 364 SD MET A 24 -1.940 -12.772 -19.195 1.00 0.00 S ATOM 365 CE MET A 24 -1.564 -14.550 -19.161 1.00 0.00 C ATOM 0 H MET A 24 2.438 -13.317 -19.926 1.00 0.00 H new ATOM 0 HA MET A 24 -0.107 -13.391 -21.282 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.374 -11.187 -19.839 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.185 -10.971 -20.610 1.00 0.00 H new ATOM 0 HG2 MET A 24 0.343 -13.082 -18.495 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.226 -11.468 -18.116 1.00 0.00 H new ATOM 0 HE1 MET A 24 -2.210 -15.072 -19.867 1.00 0.00 H new ATOM 0 HE2 MET A 24 -0.522 -14.707 -19.439 1.00 0.00 H new ATOM 0 HE3 MET A 24 -1.734 -14.939 -18.157 1.00 0.00 H new ATOM 375 N SER A 25 2.627 -12.231 -22.568 1.00 0.00 N ATOM 376 CA SER A 25 3.214 -11.630 -23.742 1.00 0.00 C ATOM 377 C SER A 25 2.793 -12.448 -24.926 1.00 0.00 C ATOM 378 O SER A 25 2.347 -13.588 -24.790 1.00 0.00 O ATOM 379 CB SER A 25 4.752 -11.595 -23.713 1.00 0.00 C ATOM 380 OG SER A 25 5.202 -10.803 -22.621 1.00 0.00 O ATOM 0 H SER A 25 3.287 -12.694 -21.943 1.00 0.00 H new ATOM 0 HA SER A 25 2.870 -10.597 -23.789 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.145 -12.608 -23.624 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.132 -11.187 -24.649 1.00 0.00 H new ATOM 0 HG SER A 25 4.744 -11.085 -21.802 1.00 0.00 H new ATOM 386 N ASP A 26 2.944 -11.868 -26.127 1.00 0.00 N ATOM 387 CA ASP A 26 2.566 -12.566 -27.333 1.00 0.00 C ATOM 388 C ASP A 26 3.716 -13.446 -27.717 1.00 0.00 C ATOM 389 O ASP A 26 3.733 -14.031 -28.799 1.00 0.00 O ATOM 390 CB ASP A 26 2.288 -11.629 -28.503 1.00 0.00 C ATOM 391 CG ASP A 26 0.995 -10.847 -28.318 1.00 0.00 C ATOM 392 OD1 ASP A 26 0.184 -11.242 -27.439 1.00 0.00 O ATOM 393 OD2 ASP A 26 0.803 -9.844 -29.052 1.00 0.00 O ATOM 0 H ASP A 26 3.321 -10.931 -26.273 1.00 0.00 H new ATOM 0 HA ASP A 26 1.649 -13.119 -27.129 1.00 0.00 H new ATOM 0 HB2 ASP A 26 3.119 -10.933 -28.614 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.232 -12.208 -29.425 1.00 0.00 H new ATOM 398 N SER A 27 4.709 -13.557 -26.826 1.00 0.00 N ATOM 399 CA SER A 27 5.856 -14.379 -27.118 1.00 0.00 C ATOM 400 C SER A 27 5.456 -15.789 -26.839 1.00 0.00 C ATOM 401 O SER A 27 6.154 -16.732 -27.202 1.00 0.00 O ATOM 402 CB SER A 27 7.084 -14.052 -26.251 1.00 0.00 C ATOM 403 OG SER A 27 7.523 -12.723 -26.507 1.00 0.00 O ATOM 0 H SER A 27 4.729 -13.092 -25.918 1.00 0.00 H new ATOM 0 HA SER A 27 6.145 -14.203 -28.154 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.834 -14.164 -25.196 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.888 -14.756 -26.465 1.00 0.00 H new ATOM 0 HG SER A 27 8.304 -12.523 -25.949 1.00 0.00 H new ATOM 409 N CYS A 28 4.299 -15.957 -26.177 1.00 0.00 N ATOM 410 CA CYS A 28 3.828 -17.276 -25.864 1.00 0.00 C ATOM 411 C CYS A 28 3.015 -17.740 -27.041 1.00 0.00 C ATOM 412 O CYS A 28 1.799 -17.890 -26.952 1.00 0.00 O ATOM 413 CB CYS A 28 2.933 -17.313 -24.615 1.00 0.00 C ATOM 414 SG CYS A 28 2.434 -19.017 -24.194 1.00 0.00 S ATOM 0 H CYS A 28 3.696 -15.197 -25.862 1.00 0.00 H new ATOM 0 HA CYS A 28 4.690 -17.912 -25.660 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.465 -16.871 -23.773 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.045 -16.705 -24.786 1.00 0.00 H new ATOM 419 N HIS A 29 3.694 -17.974 -28.183 1.00 0.00 N ATOM 420 CA HIS A 29 2.996 -18.422 -29.365 1.00 0.00 C ATOM 421 C HIS A 29 3.250 -19.890 -29.499 1.00 0.00 C ATOM 422 O HIS A 29 2.427 -20.628 -30.038 1.00 0.00 O ATOM 423 CB HIS A 29 3.476 -17.737 -30.652 1.00 0.00 C ATOM 424 CG HIS A 29 4.942 -17.929 -30.925 1.00 0.00 C ATOM 425 ND1 HIS A 29 5.373 -18.992 -31.717 1.00 0.00 N ATOM 426 CD2 HIS A 29 6.007 -17.190 -30.507 1.00 0.00 C ATOM 427 CE1 HIS A 29 6.689 -18.858 -31.753 1.00 0.00 C ATOM 428 NE2 HIS A 29 7.116 -17.793 -31.042 1.00 0.00 N ATOM 0 H HIS A 29 4.701 -17.858 -28.293 1.00 0.00 H new ATOM 0 HA HIS A 29 1.941 -18.176 -29.245 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.904 -18.125 -31.495 1.00 0.00 H new ATOM 0 HB3 HIS A 29 3.264 -16.670 -30.587 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.983 -16.309 -29.882 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.347 -19.525 -32.290 1.00 0.00 H new ATOM 0 HE2 HIS A 29 8.084 -17.493 -30.925 1.00 0.00 H new ATOM 436 N ASP A 30 4.412 -20.343 -29.005 1.00 0.00 N ATOM 437 CA ASP A 30 4.737 -21.736 -29.090 1.00 0.00 C ATOM 438 C ASP A 30 4.882 -22.234 -27.686 1.00 0.00 C ATOM 439 O ASP A 30 5.028 -21.454 -26.747 1.00 0.00 O ATOM 440 CB ASP A 30 6.058 -22.016 -29.837 1.00 0.00 C ATOM 441 CG ASP A 30 5.911 -23.140 -30.853 1.00 0.00 C ATOM 442 OD1 ASP A 30 5.196 -24.130 -30.540 1.00 0.00 O ATOM 443 OD2 ASP A 30 6.509 -23.025 -31.954 1.00 0.00 O ATOM 0 H ASP A 30 5.118 -19.761 -28.554 1.00 0.00 H new ATOM 0 HA ASP A 30 3.946 -22.235 -29.649 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.387 -21.109 -30.345 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.833 -22.277 -29.117 1.00 0.00 H new ATOM 448 N GLU A 31 4.846 -23.559 -27.522 1.00 0.00 N ATOM 449 CA GLU A 31 4.970 -24.136 -26.199 1.00 0.00 C ATOM 450 C GLU A 31 6.394 -23.937 -25.747 1.00 0.00 C ATOM 451 O GLU A 31 6.648 -23.637 -24.592 1.00 0.00 O ATOM 452 CB GLU A 31 4.667 -25.645 -26.161 1.00 0.00 C ATOM 453 CG GLU A 31 3.179 -25.953 -26.405 1.00 0.00 C ATOM 454 CD GLU A 31 2.996 -27.466 -26.410 1.00 0.00 C ATOM 455 OE1 GLU A 31 4.029 -28.188 -26.416 1.00 0.00 O ATOM 456 OE2 GLU A 31 1.822 -27.917 -26.409 1.00 0.00 O ATOM 0 H GLU A 31 4.734 -24.234 -28.279 1.00 0.00 H new ATOM 0 HA GLU A 31 4.243 -23.643 -25.553 1.00 0.00 H new ATOM 0 HB2 GLU A 31 5.268 -26.152 -26.915 1.00 0.00 H new ATOM 0 HB3 GLU A 31 4.964 -26.048 -25.193 1.00 0.00 H new ATOM 0 HG2 GLU A 31 2.565 -25.499 -25.627 1.00 0.00 H new ATOM 0 HG3 GLU A 31 2.855 -25.528 -27.355 1.00 0.00 H new ATOM 463 N GLN A 32 7.355 -24.110 -26.678 1.00 0.00 N ATOM 464 CA GLN A 32 8.750 -23.945 -26.331 1.00 0.00 C ATOM 465 C GLN A 32 8.976 -22.495 -26.017 1.00 0.00 C ATOM 466 O GLN A 32 9.685 -22.157 -25.080 1.00 0.00 O ATOM 467 CB GLN A 32 9.690 -24.325 -27.465 1.00 0.00 C ATOM 468 CG GLN A 32 11.160 -24.267 -27.052 1.00 0.00 C ATOM 469 CD GLN A 32 12.004 -24.762 -28.217 1.00 0.00 C ATOM 470 OE1 GLN A 32 11.484 -25.132 -29.264 1.00 0.00 O ATOM 471 NE2 GLN A 32 13.347 -24.770 -28.030 1.00 0.00 N ATOM 0 H GLN A 32 7.180 -24.359 -27.652 1.00 0.00 H new ATOM 0 HA GLN A 32 8.963 -24.600 -25.487 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.452 -25.332 -27.808 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.526 -23.654 -28.308 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.440 -23.247 -26.787 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.331 -24.884 -26.170 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.740 -24.454 -27.144 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.964 -25.092 -28.776 1.00 0.00 H new ATOM 480 N SER A 33 8.372 -21.609 -26.815 1.00 0.00 N ATOM 481 CA SER A 33 8.544 -20.183 -26.590 1.00 0.00 C ATOM 482 C SER A 33 7.979 -19.859 -25.226 1.00 0.00 C ATOM 483 O SER A 33 8.552 -19.072 -24.478 1.00 0.00 O ATOM 484 CB SER A 33 7.813 -19.313 -27.622 1.00 0.00 C ATOM 485 OG SER A 33 8.355 -19.534 -28.916 1.00 0.00 O ATOM 0 H SER A 33 7.774 -21.853 -27.604 1.00 0.00 H new ATOM 0 HA SER A 33 9.608 -19.963 -26.673 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.749 -19.549 -27.620 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.907 -18.261 -27.354 1.00 0.00 H new ATOM 0 HG SER A 33 7.983 -18.878 -29.543 1.00 0.00 H new ATOM 491 N CYS A 34 6.828 -20.470 -24.882 1.00 0.00 N ATOM 492 CA CYS A 34 6.224 -20.205 -23.586 1.00 0.00 C ATOM 493 C CYS A 34 7.091 -20.871 -22.538 1.00 0.00 C ATOM 494 O CYS A 34 7.188 -20.403 -21.409 1.00 0.00 O ATOM 495 CB CYS A 34 4.793 -20.767 -23.449 1.00 0.00 C ATOM 496 SG CYS A 34 3.677 -19.549 -22.692 1.00 0.00 S ATOM 0 H CYS A 34 6.320 -21.129 -25.472 1.00 0.00 H new ATOM 0 HA CYS A 34 6.157 -19.124 -23.465 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.415 -21.049 -24.432 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.812 -21.673 -22.843 1.00 0.00 H new ATOM 501 N HIS A 35 7.736 -21.994 -22.910 1.00 0.00 N ATOM 502 CA HIS A 35 8.590 -22.698 -21.971 1.00 0.00 C ATOM 503 C HIS A 35 9.765 -21.807 -21.673 1.00 0.00 C ATOM 504 O HIS A 35 10.264 -21.779 -20.562 1.00 0.00 O ATOM 505 CB HIS A 35 9.131 -24.022 -22.516 1.00 0.00 C ATOM 506 CG HIS A 35 10.115 -24.684 -21.605 1.00 0.00 C ATOM 507 ND1 HIS A 35 9.704 -25.174 -20.368 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.443 -24.910 -21.785 1.00 0.00 C ATOM 509 CE1 HIS A 35 10.804 -25.682 -19.839 1.00 0.00 C ATOM 510 NE2 HIS A 35 11.873 -25.548 -20.651 1.00 0.00 N ATOM 0 H HIS A 35 7.676 -22.415 -23.837 1.00 0.00 H new ATOM 0 HA HIS A 35 7.992 -22.930 -21.090 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.297 -24.701 -22.692 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.605 -23.842 -23.481 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.038 -24.642 -22.646 1.00 0.00 H new ATOM 0 HE1 HIS A 35 10.842 -26.151 -18.867 1.00 0.00 H new ATOM 0 HE2 HIS A 35 12.824 -25.863 -20.457 1.00 0.00 H new ATOM 518 N GLN A 36 10.228 -21.062 -22.693 1.00 0.00 N ATOM 519 CA GLN A 36 11.364 -20.178 -22.505 1.00 0.00 C ATOM 520 C GLN A 36 11.006 -19.191 -21.440 1.00 0.00 C ATOM 521 O GLN A 36 11.842 -18.788 -20.659 1.00 0.00 O ATOM 522 CB GLN A 36 11.723 -19.393 -23.758 1.00 0.00 C ATOM 523 CG GLN A 36 12.337 -20.271 -24.837 1.00 0.00 C ATOM 524 CD GLN A 36 13.807 -20.455 -24.520 1.00 0.00 C ATOM 525 OE1 GLN A 36 14.634 -19.610 -24.846 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.145 -21.587 -23.863 1.00 0.00 N ATOM 0 H GLN A 36 9.834 -21.062 -23.634 1.00 0.00 H new ATOM 0 HA GLN A 36 12.222 -20.797 -22.242 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.827 -18.912 -24.151 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.423 -18.599 -23.498 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.833 -21.237 -24.874 1.00 0.00 H new ATOM 0 HG3 GLN A 36 12.215 -19.810 -25.817 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.425 -22.264 -23.610 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.120 -21.764 -23.620 1.00 0.00 H new ATOM 535 N CYS A 37 9.739 -18.783 -21.404 1.00 0.00 N ATOM 536 CA CYS A 37 9.307 -17.820 -20.402 1.00 0.00 C ATOM 537 C CYS A 37 9.512 -18.446 -19.059 1.00 0.00 C ATOM 538 O CYS A 37 9.946 -17.795 -18.113 1.00 0.00 O ATOM 539 CB CYS A 37 7.825 -17.454 -20.515 1.00 0.00 C ATOM 540 SG CYS A 37 7.493 -16.428 -21.984 1.00 0.00 S ATOM 0 H CYS A 37 9.010 -19.098 -22.044 1.00 0.00 H new ATOM 0 HA CYS A 37 9.886 -16.908 -20.549 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.228 -18.365 -20.565 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.513 -16.918 -19.619 1.00 0.00 H new ATOM 545 N HIS A 38 9.200 -19.730 -18.962 1.00 0.00 N ATOM 546 CA HIS A 38 9.339 -20.431 -17.703 1.00 0.00 C ATOM 547 C HIS A 38 10.800 -20.615 -17.442 1.00 0.00 C ATOM 548 O HIS A 38 11.259 -20.515 -16.313 1.00 0.00 O ATOM 549 CB HIS A 38 8.688 -21.803 -17.714 1.00 0.00 C ATOM 550 CG HIS A 38 8.717 -22.467 -16.395 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.594 -22.435 -15.571 1.00 0.00 N ATOM 552 CD2 HIS A 38 9.725 -23.140 -15.796 1.00 0.00 C ATOM 553 CE1 HIS A 38 7.964 -23.093 -14.495 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.237 -23.539 -14.578 1.00 0.00 N ATOM 0 H HIS A 38 8.853 -20.299 -19.734 1.00 0.00 H new ATOM 0 HA HIS A 38 8.844 -19.838 -16.934 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.653 -21.705 -18.043 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.196 -22.434 -18.443 1.00 0.00 H new ATOM 0 HD2 HIS A 38 10.711 -23.325 -16.195 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.323 -23.258 -13.641 1.00 0.00 H new ATOM 0 HE2 HIS A 38 9.740 -24.072 -13.869 1.00 0.00 H new ATOM 562 N VAL A 39 11.548 -20.900 -18.488 1.00 0.00 N ATOM 563 CA VAL A 39 12.966 -21.097 -18.342 1.00 0.00 C ATOM 564 C VAL A 39 13.566 -19.789 -17.903 1.00 0.00 C ATOM 565 O VAL A 39 14.489 -19.757 -17.091 1.00 0.00 O ATOM 566 CB VAL A 39 13.622 -21.515 -19.611 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.133 -21.443 -19.419 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.136 -22.918 -19.948 1.00 0.00 C ATOM 0 H VAL A 39 11.196 -20.999 -19.440 1.00 0.00 H new ATOM 0 HA VAL A 39 13.126 -21.893 -17.615 1.00 0.00 H new ATOM 0 HB VAL A 39 13.368 -20.861 -20.445 1.00 0.00 H new ATOM 0 HG11 VAL A 39 15.632 -21.746 -20.340 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.420 -20.421 -19.170 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.429 -22.110 -18.609 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.601 -23.251 -20.876 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.405 -23.600 -19.141 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.053 -22.909 -20.068 1.00 0.00 H new ATOM 578 N LYS A 40 13.048 -18.676 -18.444 1.00 0.00 N ATOM 579 CA LYS A 40 13.570 -17.378 -18.072 1.00 0.00 C ATOM 580 C LYS A 40 13.263 -17.195 -16.629 1.00 0.00 C ATOM 581 O LYS A 40 14.043 -16.634 -15.887 1.00 0.00 O ATOM 582 CB LYS A 40 12.936 -16.215 -18.848 1.00 0.00 C ATOM 583 CG LYS A 40 13.400 -16.165 -20.299 1.00 0.00 C ATOM 584 CD LYS A 40 12.298 -15.703 -21.247 1.00 0.00 C ATOM 585 CE LYS A 40 12.554 -14.305 -21.802 1.00 0.00 C ATOM 586 NZ LYS A 40 11.536 -13.959 -22.819 1.00 0.00 N ATOM 0 H LYS A 40 12.287 -18.659 -19.123 1.00 0.00 H new ATOM 0 HA LYS A 40 14.636 -17.361 -18.298 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.851 -16.311 -18.819 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.186 -15.275 -18.357 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.253 -15.491 -20.382 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.745 -17.154 -20.602 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.214 -16.409 -22.073 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.343 -15.713 -20.721 1.00 0.00 H new ATOM 0 HE2 LYS A 40 12.531 -13.576 -20.992 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.549 -14.259 -22.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 11.629 -12.956 -23.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.676 -14.548 -23.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.586 -14.130 -22.432 1.00 0.00 H new ATOM 600 N HIS A 41 12.087 -17.675 -16.213 1.00 0.00 N ATOM 601 CA HIS A 41 11.694 -17.566 -14.833 1.00 0.00 C ATOM 602 C HIS A 41 12.658 -18.378 -14.026 1.00 0.00 C ATOM 603 O HIS A 41 13.089 -17.970 -12.963 1.00 0.00 O ATOM 604 CB HIS A 41 10.303 -18.114 -14.573 1.00 0.00 C ATOM 605 CG HIS A 41 9.931 -18.138 -13.120 1.00 0.00 C ATOM 606 ND1 HIS A 41 9.442 -17.143 -12.333 1.00 0.00 N flip ATOM 607 CD2 HIS A 41 10.080 -19.307 -12.380 1.00 0.00 C flip ATOM 608 CE1 HIS A 41 9.282 -17.692 -11.089 1.00 0.00 C flip ATOM 609 NE2 HIS A 41 9.675 -18.978 -11.167 1.00 0.00 N flip ATOM 0 H HIS A 41 11.407 -18.136 -16.817 1.00 0.00 H new ATOM 0 HA HIS A 41 11.693 -16.509 -14.565 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.576 -17.510 -15.116 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.239 -19.126 -14.973 1.00 0.00 H new ATOM 0 HD2 HIS A 41 10.444 -20.265 -12.720 1.00 0.00 H new ATOM 0 HE1 HIS A 41 8.910 -17.188 -10.209 1.00 0.00 H new ATOM 0 HE2 HIS A 41 9.661 -19.625 -10.378 1.00 0.00 H new ATOM 617 N THR A 42 13.004 -19.565 -14.537 1.00 0.00 N ATOM 618 CA THR A 42 13.911 -20.431 -13.837 1.00 0.00 C ATOM 619 C THR A 42 15.236 -19.699 -13.668 1.00 0.00 C ATOM 620 O THR A 42 15.807 -19.684 -12.590 1.00 0.00 O ATOM 621 CB THR A 42 14.173 -21.722 -14.583 1.00 0.00 C ATOM 622 OG1 THR A 42 12.985 -22.509 -14.624 1.00 0.00 O ATOM 623 CG2 THR A 42 15.282 -22.481 -13.882 1.00 0.00 C ATOM 0 H THR A 42 12.664 -19.930 -15.426 1.00 0.00 H new ATOM 0 HA THR A 42 13.458 -20.685 -12.879 1.00 0.00 H new ATOM 0 HB THR A 42 14.476 -21.501 -15.606 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.300 -22.040 -15.144 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.477 -23.413 -14.413 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.187 -21.874 -13.870 1.00 0.00 H new ATOM 0 HG23 THR A 42 14.980 -22.703 -12.858 1.00 0.00 H new ATOM 631 N ASP A 43 15.732 -19.077 -14.750 1.00 0.00 N ATOM 632 CA ASP A 43 17.008 -18.362 -14.670 1.00 0.00 C ATOM 633 C ASP A 43 16.800 -17.102 -13.842 1.00 0.00 C ATOM 634 O ASP A 43 17.696 -16.661 -13.125 1.00 0.00 O ATOM 635 CB ASP A 43 17.546 -17.933 -16.044 1.00 0.00 C ATOM 636 CG ASP A 43 18.034 -19.121 -16.863 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.222 -20.215 -16.266 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.224 -18.950 -18.096 1.00 0.00 O ATOM 0 H ASP A 43 15.281 -19.056 -15.665 1.00 0.00 H new ATOM 0 HA ASP A 43 17.732 -19.044 -14.224 1.00 0.00 H new ATOM 0 HB2 ASP A 43 16.762 -17.412 -16.593 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.364 -17.226 -15.908 1.00 0.00 H new ATOM 643 N CYS A 44 15.607 -16.510 -13.943 1.00 0.00 N ATOM 644 CA CYS A 44 15.317 -15.283 -13.201 1.00 0.00 C ATOM 645 C CYS A 44 15.304 -15.633 -11.760 1.00 0.00 C ATOM 646 O CYS A 44 15.758 -14.874 -10.919 1.00 0.00 O ATOM 647 CB CYS A 44 13.932 -14.673 -13.549 1.00 0.00 C ATOM 648 SG CYS A 44 13.723 -13.004 -12.836 1.00 0.00 S ATOM 0 H CYS A 44 14.840 -16.853 -14.521 1.00 0.00 H new ATOM 0 HA CYS A 44 16.077 -14.546 -13.461 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.820 -14.622 -14.632 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.144 -15.328 -13.178 1.00 0.00 H new ATOM 653 N VAL A 45 14.780 -16.801 -11.459 1.00 0.00 N ATOM 654 CA VAL A 45 14.694 -17.233 -10.105 1.00 0.00 C ATOM 655 C VAL A 45 16.055 -17.684 -9.670 1.00 0.00 C ATOM 656 O VAL A 45 16.467 -17.435 -8.570 1.00 0.00 O ATOM 657 CB VAL A 45 13.746 -18.385 -9.936 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.260 -19.283 -8.798 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.350 -17.820 -9.670 1.00 0.00 C ATOM 0 H VAL A 45 14.410 -17.460 -12.144 1.00 0.00 H new ATOM 0 HA VAL A 45 14.326 -16.399 -9.507 1.00 0.00 H new ATOM 0 HB VAL A 45 13.687 -19.003 -10.832 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.581 -20.125 -8.664 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.254 -19.655 -9.048 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.311 -18.707 -7.874 1.00 0.00 H new ATOM 0 HG21 VAL A 45 11.643 -18.640 -9.544 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.369 -17.215 -8.764 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.041 -17.202 -10.513 1.00 0.00 H new ATOM 669 N ASN A 46 16.759 -18.347 -10.546 1.00 0.00 N ATOM 670 CA ASN A 46 18.070 -18.848 -10.207 1.00 0.00 C ATOM 671 C ASN A 46 18.984 -17.687 -9.887 1.00 0.00 C ATOM 672 O ASN A 46 19.882 -17.809 -9.061 1.00 0.00 O ATOM 673 CB ASN A 46 18.698 -19.619 -11.338 1.00 0.00 C ATOM 674 CG ASN A 46 18.220 -21.056 -11.386 1.00 0.00 C ATOM 675 OD1 ASN A 46 18.025 -21.693 -10.357 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.025 -21.582 -12.613 1.00 0.00 N ATOM 0 H ASN A 46 16.452 -18.554 -11.496 1.00 0.00 H new ATOM 0 HA ASN A 46 17.945 -19.513 -9.353 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.465 -19.129 -12.283 1.00 0.00 H new ATOM 0 HB3 ASN A 46 19.782 -19.602 -11.229 1.00 0.00 H new ATOM 0 HD21 ASN A 46 17.703 -22.545 -12.710 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.199 -21.017 -13.444 1.00 0.00 H new ATOM 683 N THR A 47 18.778 -16.554 -10.538 1.00 0.00 N ATOM 684 CA THR A 47 19.649 -15.417 -10.295 1.00 0.00 C ATOM 685 C THR A 47 19.026 -14.539 -9.236 1.00 0.00 C ATOM 686 O THR A 47 19.703 -14.086 -8.315 1.00 0.00 O ATOM 687 CB THR A 47 19.866 -14.568 -11.523 1.00 0.00 C ATOM 688 OG1 THR A 47 20.443 -15.354 -12.564 1.00 0.00 O ATOM 689 CG2 THR A 47 20.796 -13.406 -11.160 1.00 0.00 C ATOM 0 H THR A 47 18.036 -16.398 -11.221 1.00 0.00 H new ATOM 0 HA THR A 47 20.613 -15.819 -9.984 1.00 0.00 H new ATOM 0 HB THR A 47 18.912 -14.177 -11.876 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.757 -15.934 -12.954 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.961 -12.784 -12.040 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.339 -12.807 -10.372 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.750 -13.799 -10.809 1.00 0.00 H new ATOM 697 N GLY A 48 17.724 -14.286 -9.353 1.00 0.00 N ATOM 698 CA GLY A 48 17.061 -13.417 -8.399 1.00 0.00 C ATOM 699 C GLY A 48 16.952 -14.122 -7.058 1.00 0.00 C ATOM 700 O GLY A 48 17.139 -13.505 -6.012 1.00 0.00 O ATOM 0 H GLY A 48 17.122 -14.664 -10.085 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.620 -12.488 -8.288 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.069 -13.151 -8.763 1.00 0.00 H new ATOM 704 N CYS A 49 16.642 -15.436 -7.065 1.00 0.00 N ATOM 705 CA CYS A 49 16.483 -16.143 -5.801 1.00 0.00 C ATOM 706 C CYS A 49 16.890 -17.588 -6.006 1.00 0.00 C ATOM 707 O CYS A 49 16.062 -18.499 -5.986 1.00 0.00 O ATOM 708 CB CYS A 49 15.025 -16.129 -5.303 1.00 0.00 C ATOM 709 SG CYS A 49 13.858 -15.977 -6.690 1.00 0.00 S ATOM 0 H CYS A 49 16.504 -16.001 -7.903 1.00 0.00 H new ATOM 0 HA CYS A 49 17.104 -15.641 -5.059 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.818 -17.045 -4.749 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.882 -15.299 -4.611 1.00 0.00 H new ATOM 714 N PRO A 50 18.178 -17.792 -6.197 1.00 0.00 N ATOM 715 CA PRO A 50 18.746 -19.128 -6.405 1.00 0.00 C ATOM 716 C PRO A 50 18.201 -20.140 -5.434 1.00 0.00 C ATOM 717 O PRO A 50 17.751 -21.224 -5.899 1.00 0.00 O ATOM 718 CB PRO A 50 20.270 -18.933 -6.181 1.00 0.00 C ATOM 719 CG PRO A 50 20.434 -17.468 -5.770 1.00 0.00 C ATOM 720 CD PRO A 50 19.186 -16.759 -6.247 1.00 0.00 C ATOM 721 OXT PRO A 50 18.224 -19.856 -4.204 1.00 0.00 O ATOM 0 HA PRO A 50 18.500 -19.514 -7.394 1.00 0.00 H new ATOM 0 HB2 PRO A 50 20.642 -19.603 -5.406 1.00 0.00 H new ATOM 0 HB3 PRO A 50 20.832 -19.152 -7.089 1.00 0.00 H new ATOM 0 HG2 PRO A 50 20.546 -17.376 -4.690 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.326 -17.034 -6.221 1.00 0.00 H new ATOM 0 HD2 PRO A 50 18.931 -15.917 -5.604 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.308 -16.364 -7.256 1.00 0.00 H new TER 729 PRO A 50