USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 166 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 NoAdj-H: A 19 HIS HD1 : A 19 HIS ND1 : A 26 ZNZN :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 164:sc= -0.412 (180deg=-0.591) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -1.73! C(o=-1.7!,f=-11!) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -5.47 X(o=-5.5,f=-5.1!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.659 4.044 3.192 1.00 0.00 N ATOM 2 CA ALA A 1 -2.064 2.799 3.894 1.00 0.00 C ATOM 3 C ALA A 1 -2.777 1.844 2.951 1.00 0.00 C ATOM 4 O ALA A 1 -3.718 2.220 2.251 1.00 0.00 O ATOM 5 CB ALA A 1 -2.950 3.126 5.087 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.427 4.777 3.892 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.825 3.853 2.600 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.441 4.374 2.592 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.160 2.306 4.253 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.238 2.203 5.590 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.403 3.763 5.782 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.844 3.646 4.744 1.00 0.00 H new ATOM 13 N VAL A 2 -2.311 0.605 2.943 1.00 0.00 N ATOM 14 CA VAL A 2 -2.874 -0.431 2.097 1.00 0.00 C ATOM 15 C VAL A 2 -4.375 -0.592 2.330 1.00 0.00 C ATOM 16 O VAL A 2 -5.102 -1.067 1.456 1.00 0.00 O ATOM 17 CB VAL A 2 -2.152 -1.768 2.345 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.604 -2.400 3.655 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.362 -2.722 1.179 1.00 0.00 C ATOM 0 H VAL A 2 -1.533 0.291 3.523 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.728 -0.130 1.059 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.084 -1.563 2.425 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.078 -3.343 3.805 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.380 -1.725 4.481 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.678 -2.585 3.618 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.842 -3.659 1.378 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.427 -2.917 1.056 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.967 -2.274 0.267 1.00 0.00 H new ATOM 29 N SER A 3 -4.835 -0.188 3.511 1.00 0.00 N ATOM 30 CA SER A 3 -6.249 -0.279 3.850 1.00 0.00 C ATOM 31 C SER A 3 -7.053 0.736 3.048 1.00 0.00 C ATOM 32 O SER A 3 -8.198 0.483 2.672 1.00 0.00 O ATOM 33 CB SER A 3 -6.454 -0.045 5.348 1.00 0.00 C ATOM 34 OG SER A 3 -7.553 -0.793 5.837 1.00 0.00 O ATOM 0 H SER A 3 -4.249 0.205 4.247 1.00 0.00 H new ATOM 0 HA SER A 3 -6.600 -1.280 3.600 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.550 -0.325 5.890 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.621 1.016 5.534 1.00 0.00 H new ATOM 0 HG SER A 3 -7.661 -0.627 6.797 1.00 0.00 H new ATOM 40 N ALA A 4 -6.439 1.884 2.783 1.00 0.00 N ATOM 41 CA ALA A 4 -7.084 2.941 2.017 1.00 0.00 C ATOM 42 C ALA A 4 -6.388 3.144 0.674 1.00 0.00 C ATOM 43 O ALA A 4 -6.500 4.205 0.060 1.00 0.00 O ATOM 44 CB ALA A 4 -7.092 4.238 2.811 1.00 0.00 C ATOM 0 H ALA A 4 -5.492 2.106 3.089 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.114 2.641 1.823 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.577 5.020 2.226 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.637 4.091 3.743 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.067 4.535 3.033 1.00 0.00 H new ATOM 50 N CYS A 5 -5.669 2.117 0.221 1.00 0.00 N ATOM 51 CA CYS A 5 -4.954 2.177 -1.051 1.00 0.00 C ATOM 52 C CYS A 5 -5.863 2.687 -2.167 1.00 0.00 C ATOM 53 O CYS A 5 -7.006 2.248 -2.302 1.00 0.00 O ATOM 54 CB CYS A 5 -4.400 0.794 -1.406 1.00 0.00 C ATOM 55 SG CYS A 5 -3.620 0.695 -3.050 1.00 0.00 S ATOM 0 H CYS A 5 -5.567 1.232 0.718 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.125 2.877 -0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.668 0.505 -0.652 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.211 0.068 -1.358 1.00 0.00 H new ATOM 60 N ALA A 6 -5.349 3.623 -2.958 1.00 0.00 N ATOM 61 CA ALA A 6 -6.112 4.202 -4.057 1.00 0.00 C ATOM 62 C ALA A 6 -6.177 3.258 -5.253 1.00 0.00 C ATOM 63 O ALA A 6 -7.160 3.247 -5.991 1.00 0.00 O ATOM 64 CB ALA A 6 -5.508 5.536 -4.470 1.00 0.00 C ATOM 0 H ALA A 6 -4.405 3.997 -2.858 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.131 4.364 -3.707 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.086 5.959 -5.292 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.526 6.222 -3.623 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.478 5.385 -4.792 1.00 0.00 H new ATOM 70 N LEU A 7 -5.124 2.468 -5.443 1.00 0.00 N ATOM 71 CA LEU A 7 -5.073 1.529 -6.554 1.00 0.00 C ATOM 72 C LEU A 7 -5.402 0.113 -6.092 1.00 0.00 C ATOM 73 O LEU A 7 -5.718 -0.112 -4.924 1.00 0.00 O ATOM 74 CB LEU A 7 -3.695 1.564 -7.219 1.00 0.00 C ATOM 75 CG LEU A 7 -2.500 1.420 -6.276 1.00 0.00 C ATOM 76 CD1 LEU A 7 -2.110 -0.042 -6.127 1.00 0.00 C ATOM 77 CD2 LEU A 7 -1.321 2.238 -6.783 1.00 0.00 C ATOM 0 H LEU A 7 -4.299 2.461 -4.844 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.824 1.830 -7.284 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.649 0.765 -7.959 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.597 2.505 -7.760 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.787 1.800 -5.296 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.258 -0.124 -5.452 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.951 -0.603 -5.720 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.841 -0.448 -7.102 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.479 2.124 -6.100 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.034 1.887 -7.774 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.604 3.289 -6.838 1.00 0.00 H new ATOM 89 N SER A 8 -5.336 -0.839 -7.022 1.00 0.00 N ATOM 90 CA SER A 8 -5.633 -2.236 -6.722 1.00 0.00 C ATOM 91 C SER A 8 -4.919 -2.703 -5.457 1.00 0.00 C ATOM 92 O SER A 8 -4.105 -1.977 -4.885 1.00 0.00 O ATOM 93 CB SER A 8 -5.235 -3.125 -7.902 1.00 0.00 C ATOM 94 OG SER A 8 -6.294 -3.237 -8.836 1.00 0.00 O ATOM 0 H SER A 8 -5.078 -0.665 -7.993 1.00 0.00 H new ATOM 0 HA SER A 8 -6.707 -2.317 -6.552 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.355 -2.710 -8.393 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.960 -4.115 -7.539 1.00 0.00 H new ATOM 0 HG SER A 8 -6.014 -3.809 -9.581 1.00 0.00 H new ATOM 100 N LYS A 9 -5.230 -3.922 -5.025 1.00 0.00 N ATOM 101 CA LYS A 9 -4.620 -4.491 -3.827 1.00 0.00 C ATOM 102 C LYS A 9 -3.098 -4.439 -3.909 1.00 0.00 C ATOM 103 O LYS A 9 -2.511 -4.724 -4.954 1.00 0.00 O ATOM 104 CB LYS A 9 -5.082 -5.937 -3.634 1.00 0.00 C ATOM 105 CG LYS A 9 -5.252 -6.331 -2.176 1.00 0.00 C ATOM 106 CD LYS A 9 -5.733 -7.766 -2.039 1.00 0.00 C ATOM 107 CE LYS A 9 -6.733 -7.913 -0.903 1.00 0.00 C ATOM 108 NZ LYS A 9 -7.811 -8.885 -1.235 1.00 0.00 N ATOM 0 H LYS A 9 -5.901 -4.535 -5.487 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.938 -3.895 -2.971 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.030 -6.079 -4.153 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.359 -6.606 -4.101 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.303 -6.213 -1.653 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.965 -5.660 -1.697 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.193 -8.087 -2.974 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.880 -8.421 -1.861 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.214 -8.240 -0.002 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.175 -6.942 -0.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.472 -8.957 -0.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.323 -8.560 -2.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.392 -9.818 -1.422 1.00 0.00 H new ATOM 122 N CYS A 10 -2.464 -4.073 -2.801 1.00 0.00 N ATOM 123 CA CYS A 10 -1.010 -3.981 -2.745 1.00 0.00 C ATOM 124 C CYS A 10 -0.437 -4.998 -1.764 1.00 0.00 C ATOM 125 O CYS A 10 -1.132 -5.465 -0.861 1.00 0.00 O ATOM 126 CB CYS A 10 -0.585 -2.569 -2.341 1.00 0.00 C ATOM 127 SG CYS A 10 -0.532 -1.384 -3.721 1.00 0.00 S ATOM 0 H CYS A 10 -2.935 -3.835 -1.928 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.618 -4.202 -3.738 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.274 -2.197 -1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.401 -2.616 -1.879 1.00 0.00 H new ATOM 132 N ALA A 11 0.835 -5.338 -1.947 1.00 0.00 N ATOM 133 CA ALA A 11 1.502 -6.298 -1.078 1.00 0.00 C ATOM 134 C ALA A 11 0.798 -7.651 -1.114 1.00 0.00 C ATOM 135 O ALA A 11 -0.366 -7.745 -1.503 1.00 0.00 O ATOM 136 CB ALA A 11 1.559 -5.770 0.347 1.00 0.00 C ATOM 0 H ALA A 11 1.424 -4.962 -2.690 1.00 0.00 H new ATOM 0 HA ALA A 11 2.520 -6.436 -1.444 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.060 -6.498 0.985 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.111 -4.831 0.365 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.546 -5.602 0.714 1.00 0.00 H new ATOM 142 N ALA A 12 1.512 -8.695 -0.708 1.00 0.00 N ATOM 143 CA ALA A 12 0.955 -10.042 -0.693 1.00 0.00 C ATOM 144 C ALA A 12 0.917 -10.605 0.723 1.00 0.00 C ATOM 145 O ALA A 12 1.021 -11.815 0.923 1.00 0.00 O ATOM 146 CB ALA A 12 1.762 -10.955 -1.604 1.00 0.00 C ATOM 0 H ALA A 12 2.478 -8.634 -0.385 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.069 -9.990 -1.062 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.336 -11.958 -1.584 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.734 -10.569 -2.623 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.795 -10.993 -1.259 1.00 0.00 H new ATOM 152 N ALA A 13 0.766 -9.721 1.703 1.00 0.00 N ATOM 153 CA ALA A 13 0.713 -10.133 3.101 1.00 0.00 C ATOM 154 C ALA A 13 0.433 -8.945 4.016 1.00 0.00 C ATOM 155 O ALA A 13 0.967 -8.861 5.121 1.00 0.00 O ATOM 156 CB ALA A 13 2.015 -10.811 3.500 1.00 0.00 C ATOM 0 H ALA A 13 0.678 -8.716 1.556 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.106 -10.844 3.212 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.962 -11.114 4.546 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.174 -11.690 2.876 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.844 -10.116 3.365 1.00 0.00 H new ATOM 162 N ALA A 14 -0.408 -8.026 3.548 1.00 0.00 N ATOM 163 CA ALA A 14 -0.758 -6.845 4.327 1.00 0.00 C ATOM 164 C ALA A 14 0.462 -5.962 4.567 1.00 0.00 C ATOM 165 O ALA A 14 0.567 -5.298 5.598 1.00 0.00 O ATOM 166 CB ALA A 14 -1.388 -7.250 5.651 1.00 0.00 C ATOM 0 H ALA A 14 -0.858 -8.078 2.634 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.484 -6.268 3.755 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.644 -6.357 6.221 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.291 -7.830 5.462 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.681 -7.854 6.221 1.00 0.00 H new ATOM 172 N ASN A 15 1.381 -5.957 3.606 1.00 0.00 N ATOM 173 CA ASN A 15 2.592 -5.152 3.713 1.00 0.00 C ATOM 174 C ASN A 15 2.303 -3.701 3.351 1.00 0.00 C ATOM 175 O ASN A 15 2.571 -3.261 2.233 1.00 0.00 O ATOM 176 CB ASN A 15 3.685 -5.711 2.801 1.00 0.00 C ATOM 177 CG ASN A 15 5.076 -5.331 3.266 1.00 0.00 C ATOM 178 OD1 ASN A 15 5.518 -4.196 3.081 1.00 0.00 O ATOM 179 ND2 ASN A 15 5.778 -6.280 3.874 1.00 0.00 N ATOM 0 H ASN A 15 1.310 -6.501 2.746 1.00 0.00 H new ATOM 0 HA ASN A 15 2.940 -5.192 4.745 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.602 -6.797 2.763 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.531 -5.343 1.786 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.721 -6.082 4.208 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.374 -7.207 4.007 1.00 0.00 H new ATOM 186 N VAL A 16 1.749 -2.961 4.306 1.00 0.00 N ATOM 187 CA VAL A 16 1.416 -1.560 4.093 1.00 0.00 C ATOM 188 C VAL A 16 2.642 -0.753 3.686 1.00 0.00 C ATOM 189 O VAL A 16 2.579 0.068 2.771 1.00 0.00 O ATOM 190 CB VAL A 16 0.796 -0.932 5.357 1.00 0.00 C ATOM 191 CG1 VAL A 16 0.373 0.506 5.095 1.00 0.00 C ATOM 192 CG2 VAL A 16 -0.384 -1.763 5.841 1.00 0.00 C ATOM 0 H VAL A 16 1.521 -3.311 5.237 1.00 0.00 H new ATOM 0 HA VAL A 16 0.686 -1.531 3.284 1.00 0.00 H new ATOM 0 HB VAL A 16 1.553 -0.922 6.141 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.062 0.928 6.001 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.243 1.094 4.802 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.366 0.528 4.294 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.810 -1.305 6.734 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -1.143 -1.808 5.059 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.046 -2.772 6.077 1.00 0.00 H new ATOM 202 N ALA A 17 3.759 -0.992 4.364 1.00 0.00 N ATOM 203 CA ALA A 17 4.993 -0.281 4.058 1.00 0.00 C ATOM 204 C ALA A 17 5.369 -0.460 2.594 1.00 0.00 C ATOM 205 O ALA A 17 5.750 0.497 1.922 1.00 0.00 O ATOM 206 CB ALA A 17 6.121 -0.755 4.964 1.00 0.00 C ATOM 0 H ALA A 17 3.835 -1.668 5.124 1.00 0.00 H new ATOM 0 HA ALA A 17 4.830 0.781 4.240 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.035 -0.213 4.721 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.855 -0.569 6.004 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.282 -1.823 4.816 1.00 0.00 H new ATOM 212 N ALA A 18 5.236 -1.685 2.099 1.00 0.00 N ATOM 213 CA ALA A 18 5.539 -1.971 0.704 1.00 0.00 C ATOM 214 C ALA A 18 4.587 -1.201 -0.200 1.00 0.00 C ATOM 215 O ALA A 18 4.936 -0.818 -1.315 1.00 0.00 O ATOM 216 CB ALA A 18 5.444 -3.466 0.434 1.00 0.00 C ATOM 0 H ALA A 18 4.922 -2.491 2.640 1.00 0.00 H new ATOM 0 HA ALA A 18 6.559 -1.652 0.491 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.673 -3.662 -0.613 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.156 -3.996 1.067 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.434 -3.812 0.655 1.00 0.00 H new ATOM 222 N HIS A 19 3.382 -0.970 0.310 1.00 0.00 N ATOM 223 CA HIS A 19 2.356 -0.235 -0.415 1.00 0.00 C ATOM 224 C HIS A 19 2.648 1.262 -0.417 1.00 0.00 C ATOM 225 O HIS A 19 2.765 1.875 -1.475 1.00 0.00 O ATOM 226 CB HIS A 19 0.985 -0.519 0.218 1.00 0.00 C ATOM 227 CG HIS A 19 0.005 0.619 0.152 1.00 0.00 C ATOM 228 ND1 HIS A 19 -0.748 0.880 -0.966 1.00 0.00 N ATOM 229 CD2 HIS A 19 -0.324 1.512 1.114 1.00 0.00 C ATOM 230 CE1 HIS A 19 -1.517 1.907 -0.655 1.00 0.00 C ATOM 231 NE2 HIS A 19 -1.296 2.324 0.595 1.00 0.00 N ATOM 0 H HIS A 19 3.091 -1.287 1.235 1.00 0.00 H new ATOM 0 HA HIS A 19 2.351 -0.568 -1.453 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.546 -1.385 -0.277 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.134 -0.790 1.263 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.101 1.573 2.105 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.235 2.354 -1.327 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.761 3.097 1.070 1.00 0.00 H new ATOM 239 N MET A 20 2.757 1.849 0.770 1.00 0.00 N ATOM 240 CA MET A 20 3.019 3.277 0.881 1.00 0.00 C ATOM 241 C MET A 20 4.334 3.652 0.220 1.00 0.00 C ATOM 242 O MET A 20 4.491 4.771 -0.270 1.00 0.00 O ATOM 243 CB MET A 20 3.022 3.714 2.338 1.00 0.00 C ATOM 244 CG MET A 20 2.840 5.212 2.518 1.00 0.00 C ATOM 245 SD MET A 20 3.880 5.887 3.828 1.00 0.00 S ATOM 246 CE MET A 20 2.902 7.296 4.343 1.00 0.00 C ATOM 0 H MET A 20 2.669 1.362 1.662 1.00 0.00 H new ATOM 0 HA MET A 20 2.216 3.798 0.360 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.225 3.192 2.868 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.962 3.412 2.799 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.071 5.717 1.580 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.795 5.422 2.745 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.414 7.819 5.151 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.768 7.974 3.500 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.928 6.954 4.692 1.00 0.00 H new ATOM 256 N THR A 21 5.270 2.712 0.181 1.00 0.00 N ATOM 257 CA THR A 21 6.557 2.960 -0.457 1.00 0.00 C ATOM 258 C THR A 21 6.337 3.533 -1.853 1.00 0.00 C ATOM 259 O THR A 21 7.187 4.239 -2.395 1.00 0.00 O ATOM 260 CB THR A 21 7.371 1.663 -0.530 1.00 0.00 C ATOM 261 OG1 THR A 21 8.760 1.942 -0.514 1.00 0.00 O ATOM 262 CG2 THR A 21 7.086 0.826 -1.762 1.00 0.00 C ATOM 0 H THR A 21 5.164 1.779 0.580 1.00 0.00 H new ATOM 0 HA THR A 21 7.117 3.683 0.136 1.00 0.00 H new ATOM 0 HB THR A 21 7.067 1.092 0.347 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.263 1.102 -0.560 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.700 -0.074 -1.740 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.033 0.546 -1.776 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.320 1.404 -2.656 1.00 0.00 H new ATOM 270 N HIS A 22 5.179 3.211 -2.423 1.00 0.00 N ATOM 271 CA HIS A 22 4.822 3.677 -3.754 1.00 0.00 C ATOM 272 C HIS A 22 3.390 4.219 -3.800 1.00 0.00 C ATOM 273 O HIS A 22 2.960 4.743 -4.828 1.00 0.00 O ATOM 274 CB HIS A 22 4.974 2.533 -4.756 1.00 0.00 C ATOM 275 CG HIS A 22 4.213 1.310 -4.358 1.00 0.00 C ATOM 276 ND1 HIS A 22 4.797 0.073 -4.195 1.00 0.00 N ATOM 277 CD2 HIS A 22 2.904 1.148 -4.067 1.00 0.00 C ATOM 278 CE1 HIS A 22 3.876 -0.798 -3.819 1.00 0.00 C ATOM 279 NE2 HIS A 22 2.720 -0.170 -3.736 1.00 0.00 N ATOM 0 H HIS A 22 4.471 2.626 -1.979 1.00 0.00 H new ATOM 0 HA HIS A 22 5.495 4.493 -4.016 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.631 2.866 -5.736 1.00 0.00 H new ATOM 0 HB3 HIS A 22 6.030 2.282 -4.856 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.143 1.914 -4.091 1.00 0.00 H new ATOM 0 HE1 HIS A 22 4.042 -1.845 -3.615 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.832 -0.596 -3.469 1.00 0.00 H new ATOM 288 N CYS A 23 2.646 4.100 -2.695 1.00 0.00 N ATOM 289 CA CYS A 23 1.273 4.591 -2.655 1.00 0.00 C ATOM 290 C CYS A 23 1.144 5.771 -1.697 1.00 0.00 C ATOM 291 O CYS A 23 1.308 5.621 -0.487 1.00 0.00 O ATOM 292 CB CYS A 23 0.309 3.475 -2.241 1.00 0.00 C ATOM 293 SG CYS A 23 -0.331 2.482 -3.638 1.00 0.00 S ATOM 0 H CYS A 23 2.971 3.672 -1.828 1.00 0.00 H new ATOM 0 HA CYS A 23 1.011 4.927 -3.658 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.817 2.812 -1.541 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.533 3.916 -1.708 1.00 0.00 H new ATOM 298 N ALA A 24 0.849 6.942 -2.248 1.00 0.00 N ATOM 299 CA ALA A 24 0.697 8.149 -1.444 1.00 0.00 C ATOM 300 C ALA A 24 -0.094 9.214 -2.196 1.00 0.00 C ATOM 301 O ALA A 24 0.191 10.407 -2.085 1.00 0.00 O ATOM 302 CB ALA A 24 2.060 8.687 -1.039 1.00 0.00 C ATOM 0 H ALA A 24 0.710 7.082 -3.249 1.00 0.00 H new ATOM 0 HA ALA A 24 0.139 7.889 -0.544 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.932 9.588 -0.439 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.589 7.934 -0.455 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.637 8.925 -1.932 1.00 0.00 H new ATOM 308 N LYS A 25 -1.088 8.776 -2.961 1.00 0.00 N ATOM 309 CA LYS A 25 -1.920 9.693 -3.731 1.00 0.00 C ATOM 310 C LYS A 25 -3.318 9.117 -3.935 1.00 0.00 C ATOM 311 O LYS A 25 -3.429 7.889 -4.127 1.00 0.00 O ATOM 312 CB LYS A 25 -1.274 9.985 -5.086 1.00 0.00 C ATOM 313 CG LYS A 25 -0.936 8.734 -5.882 1.00 0.00 C ATOM 314 CD LYS A 25 0.498 8.290 -5.636 1.00 0.00 C ATOM 315 CE LYS A 25 1.424 8.759 -6.746 1.00 0.00 C ATOM 316 NZ LYS A 25 1.354 7.873 -7.941 1.00 0.00 N ATOM 317 OXT LYS A 25 -4.290 9.901 -3.901 1.00 1.00 O ATOM 0 H LYS A 25 -1.337 7.792 -3.064 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.008 10.623 -3.170 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.948 10.608 -5.674 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.363 10.562 -4.928 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.619 7.931 -5.607 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.081 8.927 -6.945 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.844 8.685 -4.681 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.536 7.203 -5.564 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.160 9.777 -7.033 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.449 8.788 -6.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.000 8.228 -8.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.631 6.907 -7.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.382 7.865 -8.311 1.00 0.00 H new TER 331 LYS A 25 HETATM 332 ZN ZN A 26 -1.335 0.571 -2.826 1.00 1.00 ZN