USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.18 USER MOD Single : A 39 GLN : amide:sc= -2.89 X(o=-2.9,f=-3!) USER MOD Single : A 41 SER OG : rot -130:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot -91:sc= -1.02! USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : +bothHN:sc= -11.5! C(o=-12!,f=-25!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 HIS : no HD1:sc= -2.11 K(o=-2.1,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 29 9.502 -10.460 2.898 1.00 0.00 N ATOM 2 CA GLU A 29 8.534 -10.788 3.982 1.00 0.00 C ATOM 3 C GLU A 29 7.112 -10.478 3.508 1.00 0.00 C ATOM 4 O GLU A 29 6.898 -10.060 2.387 1.00 0.00 O ATOM 5 CB GLU A 29 8.851 -9.949 5.222 1.00 0.00 C ATOM 6 CG GLU A 29 10.263 -10.275 5.711 1.00 0.00 C ATOM 7 CD GLU A 29 10.396 -9.882 7.183 1.00 0.00 C ATOM 8 OE1 GLU A 29 10.088 -10.708 8.027 1.00 0.00 O ATOM 9 OE2 GLU A 29 10.802 -8.762 7.443 1.00 0.00 O ATOM 0 HA GLU A 29 8.613 -11.847 4.229 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.772 -8.888 4.986 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.125 -10.155 6.009 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.465 -11.339 5.588 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.000 -9.739 5.112 1.00 0.00 H new ATOM 18 N LYS A 30 6.139 -10.679 4.353 1.00 0.00 N ATOM 19 CA LYS A 30 4.732 -10.395 3.950 1.00 0.00 C ATOM 20 C LYS A 30 4.187 -9.235 4.785 1.00 0.00 C ATOM 21 O LYS A 30 3.574 -9.436 5.815 1.00 0.00 O ATOM 22 CB LYS A 30 3.874 -11.640 4.186 1.00 0.00 C ATOM 23 CG LYS A 30 4.456 -12.818 3.403 1.00 0.00 C ATOM 24 CD LYS A 30 3.939 -12.781 1.964 1.00 0.00 C ATOM 25 CE LYS A 30 4.899 -13.550 1.055 1.00 0.00 C ATOM 26 NZ LYS A 30 5.699 -12.586 0.247 1.00 0.00 N ATOM 0 H LYS A 30 6.257 -11.027 5.304 1.00 0.00 H new ATOM 0 HA LYS A 30 4.703 -10.128 2.894 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.843 -11.877 5.250 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.848 -11.452 3.871 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.545 -12.771 3.411 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.175 -13.758 3.877 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.943 -13.221 1.913 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.849 -11.749 1.625 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.561 -14.176 1.654 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.340 -14.215 0.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.352 -13.109 -0.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.060 -12.007 -0.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.244 -11.969 0.882 1.00 0.00 H new ATOM 40 N PRO A 31 4.412 -8.028 4.340 1.00 0.00 N ATOM 41 CA PRO A 31 3.941 -6.807 5.050 1.00 0.00 C ATOM 42 C PRO A 31 2.453 -6.536 4.811 1.00 0.00 C ATOM 43 O PRO A 31 1.758 -7.325 4.202 1.00 0.00 O ATOM 44 CB PRO A 31 4.793 -5.692 4.447 1.00 0.00 C ATOM 45 CG PRO A 31 5.151 -6.164 3.075 1.00 0.00 C ATOM 46 CD PRO A 31 5.143 -7.696 3.108 1.00 0.00 C ATOM 0 HA PRO A 31 4.044 -6.898 6.131 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.241 -4.753 4.408 1.00 0.00 H new ATOM 0 HB3 PRO A 31 5.686 -5.512 5.046 1.00 0.00 H new ATOM 0 HG2 PRO A 31 4.437 -5.791 2.341 1.00 0.00 H new ATOM 0 HG3 PRO A 31 6.132 -5.790 2.783 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.650 -8.110 2.229 1.00 0.00 H new ATOM 0 HD3 PRO A 31 6.156 -8.099 3.125 1.00 0.00 H new ATOM 54 N PHE A 32 1.959 -5.426 5.286 1.00 0.00 N ATOM 55 CA PHE A 32 0.517 -5.108 5.087 1.00 0.00 C ATOM 56 C PHE A 32 0.278 -4.699 3.631 1.00 0.00 C ATOM 57 O PHE A 32 0.903 -3.789 3.121 1.00 0.00 O ATOM 58 CB PHE A 32 0.117 -3.954 6.010 1.00 0.00 C ATOM 59 CG PHE A 32 -0.931 -4.428 6.988 1.00 0.00 C ATOM 60 CD1 PHE A 32 -2.177 -4.866 6.522 1.00 0.00 C ATOM 61 CD2 PHE A 32 -0.658 -4.428 8.361 1.00 0.00 C ATOM 62 CE1 PHE A 32 -3.148 -5.305 7.429 1.00 0.00 C ATOM 63 CE2 PHE A 32 -1.630 -4.867 9.269 1.00 0.00 C ATOM 64 CZ PHE A 32 -2.874 -5.305 8.803 1.00 0.00 C ATOM 0 H PHE A 32 2.491 -4.726 5.803 1.00 0.00 H new ATOM 0 HA PHE A 32 -0.083 -5.988 5.321 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.991 -3.585 6.548 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.270 -3.122 5.422 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -2.388 -4.865 5.463 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.303 -4.089 8.720 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -4.109 -5.644 7.070 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -1.419 -4.867 10.328 1.00 0.00 H new ATOM 0 HZ PHE A 32 -3.624 -5.643 9.503 1.00 0.00 H new ATOM 74 N SER A 33 -0.624 -5.360 2.960 1.00 0.00 N ATOM 75 CA SER A 33 -0.907 -5.006 1.540 1.00 0.00 C ATOM 76 C SER A 33 -2.226 -4.235 1.468 1.00 0.00 C ATOM 77 O SER A 33 -2.955 -4.145 2.436 1.00 0.00 O ATOM 78 CB SER A 33 -1.014 -6.282 0.704 1.00 0.00 C ATOM 79 OG SER A 33 -0.653 -7.400 1.506 1.00 0.00 O ATOM 0 H SER A 33 -1.178 -6.131 3.334 1.00 0.00 H new ATOM 0 HA SER A 33 -0.099 -4.388 1.149 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.031 -6.401 0.330 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.360 -6.217 -0.165 1.00 0.00 H new ATOM 0 HG SER A 33 -0.722 -8.220 0.974 1.00 0.00 H new ATOM 85 N CYS A 34 -2.541 -3.677 0.331 1.00 0.00 N ATOM 86 CA CYS A 34 -3.816 -2.914 0.214 1.00 0.00 C ATOM 87 C CYS A 34 -4.991 -3.889 0.123 1.00 0.00 C ATOM 88 O CYS A 34 -4.819 -5.091 0.165 1.00 0.00 O ATOM 89 CB CYS A 34 -3.783 -2.039 -1.040 1.00 0.00 C ATOM 90 SG CYS A 34 -5.311 -1.074 -1.131 1.00 0.00 S ATOM 0 H CYS A 34 -1.975 -3.716 -0.517 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.935 -2.280 1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.920 -1.374 -1.012 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.678 -2.661 -1.929 1.00 0.00 H new ATOM 95 N SER A 35 -6.187 -3.379 0.003 1.00 0.00 N ATOM 96 CA SER A 35 -7.376 -4.272 -0.084 1.00 0.00 C ATOM 97 C SER A 35 -7.620 -4.669 -1.542 1.00 0.00 C ATOM 98 O SER A 35 -7.423 -5.804 -1.927 1.00 0.00 O ATOM 99 CB SER A 35 -8.603 -3.538 0.456 1.00 0.00 C ATOM 100 OG SER A 35 -9.752 -3.944 -0.274 1.00 0.00 O ATOM 0 H SER A 35 -6.391 -2.381 -0.039 1.00 0.00 H new ATOM 0 HA SER A 35 -7.197 -5.170 0.508 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.735 -3.757 1.516 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.464 -2.460 0.368 1.00 0.00 H new ATOM 0 HG SER A 35 -10.541 -3.476 0.071 1.00 0.00 H new ATOM 106 N LEU A 36 -8.057 -3.745 -2.356 1.00 0.00 N ATOM 107 CA LEU A 36 -8.318 -4.080 -3.785 1.00 0.00 C ATOM 108 C LEU A 36 -7.277 -3.402 -4.678 1.00 0.00 C ATOM 109 O LEU A 36 -7.450 -2.278 -5.106 1.00 0.00 O ATOM 110 CB LEU A 36 -9.715 -3.590 -4.173 1.00 0.00 C ATOM 111 CG LEU A 36 -9.988 -3.936 -5.638 1.00 0.00 C ATOM 112 CD1 LEU A 36 -9.770 -5.433 -5.858 1.00 0.00 C ATOM 113 CD2 LEU A 36 -11.434 -3.574 -5.984 1.00 0.00 C ATOM 0 H LEU A 36 -8.244 -2.777 -2.094 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.255 -5.160 -3.918 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.466 -4.054 -3.533 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.789 -2.513 -4.023 1.00 0.00 H new ATOM 0 HG LEU A 36 -9.308 -3.373 -6.278 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.965 -5.679 -6.902 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -8.740 -5.691 -5.610 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -10.449 -5.997 -5.219 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -11.631 -3.820 -7.028 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -12.113 -4.137 -5.344 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -11.589 -2.507 -5.827 1.00 0.00 H new ATOM 125 N CYS A 37 -6.199 -4.081 -4.964 1.00 0.00 N ATOM 126 CA CYS A 37 -5.142 -3.489 -5.835 1.00 0.00 C ATOM 127 C CYS A 37 -3.790 -4.117 -5.483 1.00 0.00 C ATOM 128 O CYS A 37 -3.186 -3.785 -4.482 1.00 0.00 O ATOM 129 CB CYS A 37 -5.068 -1.975 -5.613 1.00 0.00 C ATOM 130 SG CYS A 37 -5.374 -1.597 -3.871 1.00 0.00 S ATOM 0 H CYS A 37 -6.004 -5.025 -4.630 1.00 0.00 H new ATOM 0 HA CYS A 37 -5.384 -3.687 -6.879 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.087 -1.602 -5.909 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.803 -1.470 -6.239 1.00 0.00 H new ATOM 135 N PRO A 38 -3.320 -5.022 -6.302 1.00 0.00 N ATOM 136 CA PRO A 38 -2.019 -5.713 -6.075 1.00 0.00 C ATOM 137 C PRO A 38 -0.901 -4.737 -5.695 1.00 0.00 C ATOM 138 O PRO A 38 -0.084 -4.365 -6.514 1.00 0.00 O ATOM 139 CB PRO A 38 -1.721 -6.373 -7.422 1.00 0.00 C ATOM 140 CG PRO A 38 -3.054 -6.589 -8.058 1.00 0.00 C ATOM 141 CD PRO A 38 -3.978 -5.486 -7.534 1.00 0.00 C ATOM 0 HA PRO A 38 -2.074 -6.419 -5.246 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.089 -5.736 -8.041 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.191 -7.316 -7.289 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.976 -6.544 -9.144 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -3.447 -7.574 -7.807 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -4.084 -4.678 -8.258 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.979 -5.867 -7.332 1.00 0.00 H new ATOM 149 N GLN A 39 -0.858 -4.322 -4.458 1.00 0.00 N ATOM 150 CA GLN A 39 0.204 -3.372 -4.028 1.00 0.00 C ATOM 151 C GLN A 39 0.614 -3.683 -2.586 1.00 0.00 C ATOM 152 O GLN A 39 -0.211 -3.994 -1.749 1.00 0.00 O ATOM 153 CB GLN A 39 -0.327 -1.940 -4.111 1.00 0.00 C ATOM 154 CG GLN A 39 0.413 -1.059 -3.102 1.00 0.00 C ATOM 155 CD GLN A 39 0.443 0.384 -3.608 1.00 0.00 C ATOM 156 OE1 GLN A 39 1.305 1.154 -3.232 1.00 0.00 O ATOM 157 NE2 GLN A 39 -0.468 0.786 -4.452 1.00 0.00 N ATOM 0 H GLN A 39 -1.513 -4.601 -3.727 1.00 0.00 H new ATOM 0 HA GLN A 39 1.070 -3.476 -4.682 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.191 -1.549 -5.119 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.397 -1.926 -3.905 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.082 -1.105 -2.132 1.00 0.00 H new ATOM 0 HG3 GLN A 39 1.429 -1.426 -2.959 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.191 0.140 -4.768 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.456 1.746 -4.796 1.00 0.00 H new ATOM 166 N ARG A 40 1.883 -3.599 -2.290 1.00 0.00 N ATOM 167 CA ARG A 40 2.345 -3.887 -0.902 1.00 0.00 C ATOM 168 C ARG A 40 3.029 -2.644 -0.330 1.00 0.00 C ATOM 169 O ARG A 40 3.756 -1.953 -1.015 1.00 0.00 O ATOM 170 CB ARG A 40 3.335 -5.051 -0.925 1.00 0.00 C ATOM 171 CG ARG A 40 2.830 -6.133 -1.881 1.00 0.00 C ATOM 172 CD ARG A 40 3.713 -6.160 -3.130 1.00 0.00 C ATOM 173 NE ARG A 40 3.290 -7.283 -4.014 1.00 0.00 N ATOM 174 CZ ARG A 40 2.499 -7.057 -5.027 1.00 0.00 C ATOM 175 NH1 ARG A 40 2.070 -5.847 -5.267 1.00 0.00 N ATOM 176 NH2 ARG A 40 2.135 -8.043 -5.802 1.00 0.00 N ATOM 0 H ARG A 40 2.619 -3.344 -2.949 1.00 0.00 H new ATOM 0 HA ARG A 40 1.491 -4.153 -0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.317 -4.700 -1.242 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.452 -5.463 0.078 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.847 -7.105 -1.389 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.795 -5.934 -2.158 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.634 -5.213 -3.664 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.759 -6.280 -2.847 1.00 0.00 H new ATOM 0 HE ARG A 40 3.619 -8.230 -3.827 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.353 -5.076 -4.662 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.452 -5.673 -6.059 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.469 -8.989 -5.615 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.517 -7.868 -6.594 1.00 0.00 H new ATOM 190 N SER A 41 2.802 -2.351 0.921 1.00 0.00 N ATOM 191 CA SER A 41 3.439 -1.150 1.531 1.00 0.00 C ATOM 192 C SER A 41 3.862 -1.467 2.966 1.00 0.00 C ATOM 193 O SER A 41 3.478 -2.471 3.533 1.00 0.00 O ATOM 194 CB SER A 41 2.438 0.006 1.539 1.00 0.00 C ATOM 195 OG SER A 41 1.229 -0.423 2.150 1.00 0.00 O ATOM 0 H SER A 41 2.204 -2.891 1.546 1.00 0.00 H new ATOM 0 HA SER A 41 4.317 -0.870 0.949 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.851 0.856 2.082 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.245 0.342 0.520 1.00 0.00 H new ATOM 0 HG SER A 41 0.471 -0.189 1.575 1.00 0.00 H new ATOM 201 N ARG A 42 4.652 -0.614 3.560 1.00 0.00 N ATOM 202 CA ARG A 42 5.101 -0.859 4.959 1.00 0.00 C ATOM 203 C ARG A 42 4.859 0.399 5.795 1.00 0.00 C ATOM 204 O ARG A 42 4.293 0.345 6.869 1.00 0.00 O ATOM 205 CB ARG A 42 6.593 -1.196 4.963 1.00 0.00 C ATOM 206 CG ARG A 42 6.883 -2.223 6.059 1.00 0.00 C ATOM 207 CD ARG A 42 8.357 -2.629 5.999 1.00 0.00 C ATOM 208 NE ARG A 42 8.461 -4.113 5.930 1.00 0.00 N ATOM 209 CZ ARG A 42 8.759 -4.800 6.999 1.00 0.00 C ATOM 210 NH1 ARG A 42 8.959 -4.190 8.136 1.00 0.00 N ATOM 211 NH2 ARG A 42 8.855 -6.100 6.932 1.00 0.00 N ATOM 0 H ARG A 42 5.006 0.243 3.135 1.00 0.00 H new ATOM 0 HA ARG A 42 4.540 -1.692 5.383 1.00 0.00 H new ATOM 0 HB2 ARG A 42 6.890 -1.592 3.992 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.180 -0.293 5.132 1.00 0.00 H new ATOM 0 HG2 ARG A 42 6.650 -1.803 7.037 1.00 0.00 H new ATOM 0 HG3 ARG A 42 6.248 -3.099 5.929 1.00 0.00 H new ATOM 0 HD2 ARG A 42 8.834 -2.180 5.128 1.00 0.00 H new ATOM 0 HD3 ARG A 42 8.884 -2.257 6.878 1.00 0.00 H new ATOM 0 HE ARG A 42 8.299 -4.594 5.045 1.00 0.00 H new ATOM 0 HH11 ARG A 42 8.882 -3.174 8.190 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.192 -4.729 8.970 1.00 0.00 H new ATOM 0 HH21 ARG A 42 8.697 -6.578 6.045 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.088 -6.638 7.767 1.00 0.00 H new ATOM 225 N ASP A 43 5.282 1.533 5.308 1.00 0.00 N ATOM 226 CA ASP A 43 5.074 2.796 6.070 1.00 0.00 C ATOM 227 C ASP A 43 3.844 3.520 5.521 1.00 0.00 C ATOM 228 O ASP A 43 3.610 3.547 4.329 1.00 0.00 O ATOM 229 CB ASP A 43 6.305 3.693 5.920 1.00 0.00 C ATOM 230 CG ASP A 43 6.430 4.600 7.145 1.00 0.00 C ATOM 231 OD1 ASP A 43 5.504 4.622 7.938 1.00 0.00 O ATOM 232 OD2 ASP A 43 7.451 5.257 7.269 1.00 0.00 O ATOM 0 H ASP A 43 5.763 1.639 4.415 1.00 0.00 H new ATOM 0 HA ASP A 43 4.922 2.566 7.124 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.202 3.083 5.814 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.221 4.296 5.016 1.00 0.00 H new ATOM 237 N PHE A 44 3.053 4.106 6.378 1.00 0.00 N ATOM 238 CA PHE A 44 1.840 4.823 5.898 1.00 0.00 C ATOM 239 C PHE A 44 2.235 5.830 4.815 1.00 0.00 C ATOM 240 O PHE A 44 1.453 6.156 3.943 1.00 0.00 O ATOM 241 CB PHE A 44 1.184 5.561 7.066 1.00 0.00 C ATOM 242 CG PHE A 44 -0.305 5.649 6.831 1.00 0.00 C ATOM 243 CD1 PHE A 44 -1.094 4.494 6.898 1.00 0.00 C ATOM 244 CD2 PHE A 44 -0.898 6.884 6.546 1.00 0.00 C ATOM 245 CE1 PHE A 44 -2.474 4.575 6.680 1.00 0.00 C ATOM 246 CE2 PHE A 44 -2.279 6.966 6.329 1.00 0.00 C ATOM 247 CZ PHE A 44 -3.066 5.811 6.395 1.00 0.00 C ATOM 0 H PHE A 44 3.195 4.119 7.388 1.00 0.00 H new ATOM 0 HA PHE A 44 1.135 4.102 5.484 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.385 5.037 8.001 1.00 0.00 H new ATOM 0 HB3 PHE A 44 1.608 6.561 7.163 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.637 3.540 7.118 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -0.290 7.775 6.493 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -3.082 3.684 6.732 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.736 7.920 6.111 1.00 0.00 H new ATOM 0 HZ PHE A 44 -4.131 5.873 6.226 1.00 0.00 H new ATOM 257 N SER A 45 3.442 6.323 4.861 1.00 0.00 N ATOM 258 CA SER A 45 3.882 7.307 3.832 1.00 0.00 C ATOM 259 C SER A 45 3.742 6.684 2.442 1.00 0.00 C ATOM 260 O SER A 45 3.280 7.316 1.511 1.00 0.00 O ATOM 261 CB SER A 45 5.343 7.683 4.076 1.00 0.00 C ATOM 262 OG SER A 45 5.995 7.872 2.827 1.00 0.00 O ATOM 0 H SER A 45 4.141 6.088 5.565 1.00 0.00 H new ATOM 0 HA SER A 45 3.262 8.201 3.896 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.401 8.594 4.671 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.842 6.898 4.645 1.00 0.00 H new ATOM 0 HG SER A 45 6.932 8.115 2.981 1.00 0.00 H new ATOM 268 N ALA A 46 4.135 5.449 2.292 1.00 0.00 N ATOM 269 CA ALA A 46 4.022 4.787 0.961 1.00 0.00 C ATOM 270 C ALA A 46 2.589 4.295 0.759 1.00 0.00 C ATOM 271 O ALA A 46 2.058 4.333 -0.332 1.00 0.00 O ATOM 272 CB ALA A 46 4.983 3.598 0.902 1.00 0.00 C ATOM 0 H ALA A 46 4.529 4.870 3.033 1.00 0.00 H new ATOM 0 HA ALA A 46 4.276 5.499 0.176 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.902 3.113 -0.071 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.005 3.948 1.049 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.728 2.885 1.686 1.00 0.00 H new ATOM 278 N MET A 47 1.956 3.835 1.805 1.00 0.00 N ATOM 279 CA MET A 47 0.557 3.344 1.669 1.00 0.00 C ATOM 280 C MET A 47 -0.367 4.524 1.367 1.00 0.00 C ATOM 281 O MET A 47 -1.431 4.363 0.805 1.00 0.00 O ATOM 282 CB MET A 47 0.120 2.675 2.974 1.00 0.00 C ATOM 283 CG MET A 47 -1.230 1.986 2.767 1.00 0.00 C ATOM 284 SD MET A 47 -2.350 2.432 4.117 1.00 0.00 S ATOM 285 CE MET A 47 -2.191 0.897 5.060 1.00 0.00 C ATOM 0 H MET A 47 2.347 3.779 2.745 1.00 0.00 H new ATOM 0 HA MET A 47 0.503 2.620 0.856 1.00 0.00 H new ATOM 0 HB2 MET A 47 0.867 1.947 3.290 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.043 3.418 3.768 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.659 2.284 1.811 1.00 0.00 H new ATOM 0 HG3 MET A 47 -1.097 0.905 2.733 1.00 0.00 H new ATOM 0 HE1 MET A 47 -2.811 0.954 5.954 1.00 0.00 H new ATOM 0 HE2 MET A 47 -2.516 0.057 4.446 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.150 0.754 5.349 1.00 0.00 H new ATOM 295 N THR A 48 0.033 5.712 1.732 1.00 0.00 N ATOM 296 CA THR A 48 -0.825 6.899 1.462 1.00 0.00 C ATOM 297 C THR A 48 -0.808 7.205 -0.036 1.00 0.00 C ATOM 298 O THR A 48 -1.839 7.298 -0.671 1.00 0.00 O ATOM 299 CB THR A 48 -0.293 8.107 2.230 1.00 0.00 C ATOM 300 OG1 THR A 48 1.126 8.126 2.158 1.00 0.00 O ATOM 301 CG2 THR A 48 -0.732 8.022 3.692 1.00 0.00 C ATOM 0 H THR A 48 0.915 5.911 2.204 1.00 0.00 H new ATOM 0 HA THR A 48 -1.845 6.687 1.784 1.00 0.00 H new ATOM 0 HB THR A 48 -0.691 9.021 1.788 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.499 7.633 2.918 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.351 8.885 4.237 1.00 0.00 H new ATOM 0 HG22 THR A 48 -1.821 8.011 3.745 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.338 7.109 4.138 1.00 0.00 H new ATOM 309 N LYS A 49 0.355 7.354 -0.611 1.00 0.00 N ATOM 310 CA LYS A 49 0.419 7.642 -2.069 1.00 0.00 C ATOM 311 C LYS A 49 -0.419 6.600 -2.794 1.00 0.00 C ATOM 312 O LYS A 49 -1.086 6.882 -3.769 1.00 0.00 O ATOM 313 CB LYS A 49 1.868 7.552 -2.551 1.00 0.00 C ATOM 314 CG LYS A 49 2.587 8.872 -2.266 1.00 0.00 C ATOM 315 CD LYS A 49 2.808 9.628 -3.577 1.00 0.00 C ATOM 316 CE LYS A 49 4.041 9.068 -4.289 1.00 0.00 C ATOM 317 NZ LYS A 49 3.955 9.368 -5.746 1.00 0.00 N ATOM 0 H LYS A 49 1.256 7.289 -0.137 1.00 0.00 H new ATOM 0 HA LYS A 49 0.041 8.644 -2.270 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.379 6.732 -2.047 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.894 7.335 -3.619 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.997 9.479 -1.579 1.00 0.00 H new ATOM 0 HG3 LYS A 49 3.543 8.679 -1.780 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.931 9.532 -4.217 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.942 10.691 -3.378 1.00 0.00 H new ATOM 0 HE2 LYS A 49 4.946 9.507 -3.870 1.00 0.00 H new ATOM 0 HE3 LYS A 49 4.107 7.991 -4.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.794 8.987 -6.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 3.099 8.929 -6.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 3.913 10.398 -5.887 1.00 0.00 H new ATOM 331 N HIS A 50 -0.394 5.391 -2.310 1.00 0.00 N ATOM 332 CA HIS A 50 -1.191 4.316 -2.948 1.00 0.00 C ATOM 333 C HIS A 50 -2.648 4.769 -3.059 1.00 0.00 C ATOM 334 O HIS A 50 -3.272 4.631 -4.091 1.00 0.00 O ATOM 335 CB HIS A 50 -1.114 3.052 -2.091 1.00 0.00 C ATOM 336 CG HIS A 50 -2.420 2.318 -2.186 1.00 0.00 C ATOM 337 ND1 HIS A 50 -3.210 2.377 -3.321 1.00 0.00 N ATOM 338 CD2 HIS A 50 -3.100 1.526 -1.296 1.00 0.00 C ATOM 339 CE1 HIS A 50 -4.309 1.644 -3.088 1.00 0.00 C ATOM 340 NE2 HIS A 50 -4.294 1.101 -1.868 1.00 0.00 N ATOM 0 H HIS A 50 0.148 5.103 -1.495 1.00 0.00 H new ATOM 0 HA HIS A 50 -0.796 4.105 -3.942 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.298 2.415 -2.432 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.903 3.312 -1.054 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -2.995 2.885 -4.179 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.760 1.272 -0.303 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.109 1.509 -3.801 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -5.005 0.503 -1.447 1.00 0.00 H new ATOM 348 N LEU A 51 -3.197 5.314 -2.008 1.00 0.00 N ATOM 349 CA LEU A 51 -4.611 5.774 -2.075 1.00 0.00 C ATOM 350 C LEU A 51 -4.694 6.953 -3.044 1.00 0.00 C ATOM 351 O LEU A 51 -5.659 7.114 -3.761 1.00 0.00 O ATOM 352 CB LEU A 51 -5.087 6.211 -0.687 1.00 0.00 C ATOM 353 CG LEU A 51 -4.217 5.557 0.390 1.00 0.00 C ATOM 354 CD1 LEU A 51 -4.692 6.005 1.773 1.00 0.00 C ATOM 355 CD2 LEU A 51 -4.331 4.035 0.282 1.00 0.00 C ATOM 0 H LEU A 51 -2.731 5.460 -1.112 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.248 4.960 -2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.035 7.296 -0.600 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.130 5.929 -0.545 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.179 5.856 0.248 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.072 5.539 2.539 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.612 7.089 1.852 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.731 5.706 1.915 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.712 3.568 1.048 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.370 3.737 0.424 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.992 3.714 -0.703 1.00 0.00 H new ATOM 367 N ARG A 52 -3.675 7.768 -3.081 1.00 0.00 N ATOM 368 CA ARG A 52 -3.683 8.923 -4.019 1.00 0.00 C ATOM 369 C ARG A 52 -3.336 8.411 -5.415 1.00 0.00 C ATOM 370 O ARG A 52 -3.656 9.022 -6.415 1.00 0.00 O ATOM 371 CB ARG A 52 -2.643 9.953 -3.575 1.00 0.00 C ATOM 372 CG ARG A 52 -2.805 10.229 -2.078 1.00 0.00 C ATOM 373 CD ARG A 52 -2.335 11.650 -1.765 1.00 0.00 C ATOM 374 NE ARG A 52 -3.095 12.620 -2.603 1.00 0.00 N ATOM 375 CZ ARG A 52 -2.727 13.872 -2.645 1.00 0.00 C ATOM 376 NH1 ARG A 52 -1.696 14.273 -1.954 1.00 0.00 N ATOM 377 NH2 ARG A 52 -3.391 14.722 -3.381 1.00 0.00 N ATOM 0 H ARG A 52 -2.839 7.683 -2.503 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.666 9.395 -4.026 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.638 9.583 -3.781 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.765 10.876 -4.141 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -3.848 10.108 -1.786 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -2.226 9.508 -1.500 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -2.486 11.870 -0.708 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -1.267 11.743 -1.961 1.00 0.00 H new ATOM 0 HE ARG A 52 -3.901 12.306 -3.143 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -1.177 13.608 -1.380 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -1.409 15.251 -1.987 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -4.196 14.408 -3.922 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -3.104 15.700 -3.415 1.00 0.00 H new ATOM 391 N THR A 53 -2.689 7.277 -5.485 1.00 0.00 N ATOM 392 CA THR A 53 -2.324 6.701 -6.807 1.00 0.00 C ATOM 393 C THR A 53 -3.459 5.789 -7.279 1.00 0.00 C ATOM 394 O THR A 53 -3.522 5.397 -8.428 1.00 0.00 O ATOM 395 CB THR A 53 -1.027 5.892 -6.670 1.00 0.00 C ATOM 396 OG1 THR A 53 -0.207 6.120 -7.807 1.00 0.00 O ATOM 397 CG2 THR A 53 -1.354 4.399 -6.568 1.00 0.00 C ATOM 0 H THR A 53 -2.398 6.725 -4.678 1.00 0.00 H new ATOM 0 HA THR A 53 -2.170 7.499 -7.533 1.00 0.00 H new ATOM 0 HB THR A 53 -0.500 6.206 -5.769 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.623 5.606 -7.721 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.429 3.830 -6.471 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.982 4.223 -5.695 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.884 4.080 -7.466 1.00 0.00 H new ATOM 405 N HIS A 54 -4.359 5.453 -6.394 1.00 0.00 N ATOM 406 CA HIS A 54 -5.496 4.570 -6.778 1.00 0.00 C ATOM 407 C HIS A 54 -5.970 4.933 -8.187 1.00 0.00 C ATOM 408 O HIS A 54 -6.391 6.043 -8.442 1.00 0.00 O ATOM 409 CB HIS A 54 -6.645 4.765 -5.784 1.00 0.00 C ATOM 410 CG HIS A 54 -6.911 3.477 -5.053 1.00 0.00 C ATOM 411 ND1 HIS A 54 -7.031 2.265 -5.714 1.00 0.00 N ATOM 412 CD2 HIS A 54 -7.090 3.198 -3.720 1.00 0.00 C ATOM 413 CE1 HIS A 54 -7.275 1.320 -4.787 1.00 0.00 C ATOM 414 NE2 HIS A 54 -7.321 1.834 -3.555 1.00 0.00 N ATOM 0 H HIS A 54 -4.355 5.753 -5.419 1.00 0.00 H new ATOM 0 HA HIS A 54 -5.173 3.529 -6.763 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -6.393 5.552 -5.073 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -7.543 5.087 -6.311 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -7.057 3.925 -2.922 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -7.416 0.273 -5.012 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -7.489 1.335 -2.681 1.00 0.00 H new ATOM 422 N GLY A 55 -5.905 4.006 -9.103 1.00 0.00 N ATOM 423 CA GLY A 55 -6.353 4.302 -10.493 1.00 0.00 C ATOM 424 C GLY A 55 -6.059 3.100 -11.392 1.00 0.00 C ATOM 425 O GLY A 55 -5.194 3.219 -12.243 1.00 0.00 O ATOM 426 OXT GLY A 55 -6.704 2.080 -11.213 1.00 0.00 O ATOM 0 H GLY A 55 -5.562 3.058 -8.949 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -7.420 4.524 -10.503 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -5.840 5.186 -10.871 1.00 0.00 H new TER 430 GLY A 55 HETATM 431 ZN ZN A 84 -5.990 0.431 -2.821 1.00 0.00 ZN