USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=6 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 Set 1.1: A 39 GLN : amide:sc= -8.86! C(o=-32!,f=-33!) USER MOD Set 1.2: A 50 HIS : no HD1:sc= -20.8! C(o=-32!,f=-42!) USER MOD Set 1.3: A 54 HIS : no HD1:sc= -2.32 X(o=-32,f=-32) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot -91:sc= 0.0529 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -100:sc= -0.661 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 20:sc= -1.62! USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 29 8.438 -10.783 8.057 1.00 0.00 N ATOM 2 CA GLU A 29 6.992 -10.441 7.936 1.00 0.00 C ATOM 3 C GLU A 29 6.670 -10.095 6.479 1.00 0.00 C ATOM 4 O GLU A 29 7.516 -9.635 5.738 1.00 0.00 O ATOM 5 CB GLU A 29 6.676 -9.237 8.827 1.00 0.00 C ATOM 6 CG GLU A 29 6.550 -9.697 10.281 1.00 0.00 C ATOM 7 CD GLU A 29 7.923 -10.125 10.802 1.00 0.00 C ATOM 8 OE1 GLU A 29 8.683 -9.255 11.195 1.00 0.00 O ATOM 9 OE2 GLU A 29 8.191 -11.316 10.798 1.00 0.00 O ATOM 0 HA GLU A 29 6.390 -11.294 8.250 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.464 -8.489 8.738 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.749 -8.764 8.502 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.152 -8.890 10.896 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.848 -10.528 10.351 1.00 0.00 H new ATOM 18 N LYS A 30 5.452 -10.313 6.065 1.00 0.00 N ATOM 19 CA LYS A 30 5.077 -9.997 4.658 1.00 0.00 C ATOM 20 C LYS A 30 4.634 -8.535 4.566 1.00 0.00 C ATOM 21 O LYS A 30 4.105 -7.979 5.508 1.00 0.00 O ATOM 22 CB LYS A 30 3.926 -10.906 4.222 1.00 0.00 C ATOM 23 CG LYS A 30 2.868 -10.954 5.325 1.00 0.00 C ATOM 24 CD LYS A 30 1.675 -11.787 4.853 1.00 0.00 C ATOM 25 CE LYS A 30 0.742 -10.914 4.011 1.00 0.00 C ATOM 26 NZ LYS A 30 0.271 -11.688 2.829 1.00 0.00 N ATOM 0 H LYS A 30 4.701 -10.696 6.640 1.00 0.00 H new ATOM 0 HA LYS A 30 5.936 -10.159 4.007 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.485 -10.534 3.297 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.299 -11.910 4.017 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.292 -11.387 6.231 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.543 -9.944 5.576 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.022 -12.638 4.266 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.137 -12.190 5.711 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.109 -10.590 4.610 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.264 -10.014 3.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.363 -11.095 2.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.089 -11.976 2.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.242 -12.534 3.150 1.00 0.00 H new ATOM 40 N PRO A 31 4.849 -7.922 3.435 1.00 0.00 N ATOM 41 CA PRO A 31 4.470 -6.498 3.202 1.00 0.00 C ATOM 42 C PRO A 31 2.950 -6.307 3.157 1.00 0.00 C ATOM 43 O PRO A 31 2.245 -7.021 2.473 1.00 0.00 O ATOM 44 CB PRO A 31 5.093 -6.165 1.843 1.00 0.00 C ATOM 45 CG PRO A 31 5.280 -7.477 1.155 1.00 0.00 C ATOM 46 CD PRO A 31 5.481 -8.523 2.252 1.00 0.00 C ATOM 0 HA PRO A 31 4.820 -5.850 4.006 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.444 -5.508 1.264 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.044 -5.647 1.964 1.00 0.00 H new ATOM 0 HG2 PRO A 31 4.412 -7.720 0.543 1.00 0.00 H new ATOM 0 HG3 PRO A 31 6.142 -7.445 0.488 1.00 0.00 H new ATOM 0 HD2 PRO A 31 5.014 -9.472 1.989 1.00 0.00 H new ATOM 0 HD3 PRO A 31 6.539 -8.724 2.423 1.00 0.00 H new ATOM 54 N PHE A 32 2.443 -5.351 3.885 1.00 0.00 N ATOM 55 CA PHE A 32 0.972 -5.116 3.888 1.00 0.00 C ATOM 56 C PHE A 32 0.491 -4.848 2.459 1.00 0.00 C ATOM 57 O PHE A 32 0.856 -3.865 1.845 1.00 0.00 O ATOM 58 CB PHE A 32 0.651 -3.906 4.768 1.00 0.00 C ATOM 59 CG PHE A 32 1.235 -4.113 6.145 1.00 0.00 C ATOM 60 CD1 PHE A 32 0.603 -4.973 7.051 1.00 0.00 C ATOM 61 CD2 PHE A 32 2.409 -3.445 6.517 1.00 0.00 C ATOM 62 CE1 PHE A 32 1.143 -5.165 8.328 1.00 0.00 C ATOM 63 CE2 PHE A 32 2.948 -3.636 7.794 1.00 0.00 C ATOM 64 CZ PHE A 32 2.316 -4.497 8.699 1.00 0.00 C ATOM 0 H PHE A 32 2.984 -4.722 4.478 1.00 0.00 H new ATOM 0 HA PHE A 32 0.466 -5.998 4.281 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.060 -3.000 4.321 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.428 -3.769 4.836 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.302 -5.489 6.764 1.00 0.00 H new ATOM 0 HD2 PHE A 32 2.898 -2.783 5.818 1.00 0.00 H new ATOM 0 HE1 PHE A 32 0.655 -5.828 9.027 1.00 0.00 H new ATOM 0 HE2 PHE A 32 3.852 -3.119 8.082 1.00 0.00 H new ATOM 0 HZ PHE A 32 2.734 -4.646 9.684 1.00 0.00 H new ATOM 74 N SER A 33 -0.330 -5.715 1.928 1.00 0.00 N ATOM 75 CA SER A 33 -0.837 -5.507 0.541 1.00 0.00 C ATOM 76 C SER A 33 -1.971 -4.479 0.564 1.00 0.00 C ATOM 77 O SER A 33 -2.450 -4.094 1.612 1.00 0.00 O ATOM 78 CB SER A 33 -1.360 -6.831 -0.015 1.00 0.00 C ATOM 79 OG SER A 33 -2.024 -7.544 1.020 1.00 0.00 O ATOM 0 H SER A 33 -0.670 -6.556 2.394 1.00 0.00 H new ATOM 0 HA SER A 33 -0.028 -5.143 -0.092 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.045 -6.646 -0.843 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.535 -7.424 -0.410 1.00 0.00 H new ATOM 0 HG SER A 33 -1.385 -8.131 1.475 1.00 0.00 H new ATOM 85 N CYS A 34 -2.403 -4.029 -0.583 1.00 0.00 N ATOM 86 CA CYS A 34 -3.503 -3.024 -0.618 1.00 0.00 C ATOM 87 C CYS A 34 -4.852 -3.729 -0.458 1.00 0.00 C ATOM 88 O CYS A 34 -4.924 -4.937 -0.345 1.00 0.00 O ATOM 89 CB CYS A 34 -3.474 -2.280 -1.954 1.00 0.00 C ATOM 90 SG CYS A 34 -4.955 -1.248 -2.099 1.00 0.00 S ATOM 0 H CYS A 34 -2.043 -4.313 -1.494 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.367 -2.314 0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.579 -1.662 -2.019 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.431 -2.992 -2.778 1.00 0.00 H new ATOM 95 N SER A 35 -5.922 -2.981 -0.448 1.00 0.00 N ATOM 96 CA SER A 35 -7.267 -3.601 -0.293 1.00 0.00 C ATOM 97 C SER A 35 -7.718 -4.198 -1.630 1.00 0.00 C ATOM 98 O SER A 35 -8.107 -5.347 -1.706 1.00 0.00 O ATOM 99 CB SER A 35 -8.269 -2.536 0.157 1.00 0.00 C ATOM 100 OG SER A 35 -8.980 -3.009 1.293 1.00 0.00 O ATOM 0 H SER A 35 -5.922 -1.965 -0.541 1.00 0.00 H new ATOM 0 HA SER A 35 -7.217 -4.393 0.455 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.748 -1.610 0.400 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.963 -2.309 -0.652 1.00 0.00 H new ATOM 0 HG SER A 35 -9.621 -2.328 1.584 1.00 0.00 H new ATOM 106 N LEU A 36 -7.671 -3.429 -2.687 1.00 0.00 N ATOM 107 CA LEU A 36 -8.102 -3.964 -4.012 1.00 0.00 C ATOM 108 C LEU A 36 -7.113 -3.523 -5.095 1.00 0.00 C ATOM 109 O LEU A 36 -7.180 -2.418 -5.595 1.00 0.00 O ATOM 110 CB LEU A 36 -9.496 -3.434 -4.349 1.00 0.00 C ATOM 111 CG LEU A 36 -10.081 -4.242 -5.509 1.00 0.00 C ATOM 112 CD1 LEU A 36 -11.559 -4.526 -5.239 1.00 0.00 C ATOM 113 CD2 LEU A 36 -9.944 -3.443 -6.807 1.00 0.00 C ATOM 0 H LEU A 36 -7.355 -2.459 -2.690 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.127 -5.053 -3.968 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.145 -3.507 -3.477 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.441 -2.379 -4.618 1.00 0.00 H new ATOM 0 HG LEU A 36 -9.542 -5.184 -5.603 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -11.976 -5.102 -6.065 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -11.657 -5.095 -4.315 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -12.099 -3.584 -5.144 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.361 -4.018 -7.634 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -10.483 -2.500 -6.713 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -8.891 -3.241 -7.000 1.00 0.00 H new ATOM 125 N CYS A 37 -6.204 -4.388 -5.463 1.00 0.00 N ATOM 126 CA CYS A 37 -5.202 -4.044 -6.517 1.00 0.00 C ATOM 127 C CYS A 37 -3.890 -4.779 -6.224 1.00 0.00 C ATOM 128 O CYS A 37 -3.508 -4.947 -5.083 1.00 0.00 O ATOM 129 CB CYS A 37 -4.940 -2.536 -6.525 1.00 0.00 C ATOM 130 SG CYS A 37 -4.869 -1.923 -4.824 1.00 0.00 S ATOM 0 H CYS A 37 -6.112 -5.327 -5.075 1.00 0.00 H new ATOM 0 HA CYS A 37 -5.592 -4.344 -7.490 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.003 -2.322 -7.039 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.729 -2.023 -7.075 1.00 0.00 H new ATOM 135 N PRO A 38 -3.205 -5.214 -7.249 1.00 0.00 N ATOM 136 CA PRO A 38 -1.913 -5.944 -7.102 1.00 0.00 C ATOM 137 C PRO A 38 -0.756 -5.011 -6.728 1.00 0.00 C ATOM 138 O PRO A 38 0.089 -4.699 -7.543 1.00 0.00 O ATOM 139 CB PRO A 38 -1.680 -6.550 -8.486 1.00 0.00 C ATOM 140 CG PRO A 38 -2.410 -5.658 -9.435 1.00 0.00 C ATOM 141 CD PRO A 38 -3.588 -5.059 -8.661 1.00 0.00 C ATOM 0 HA PRO A 38 -1.956 -6.683 -6.302 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.617 -6.591 -8.723 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.058 -7.571 -8.537 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -1.754 -4.872 -9.810 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.761 -6.219 -10.301 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.743 -4.012 -8.919 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.518 -5.583 -8.882 1.00 0.00 H new ATOM 149 N GLN A 39 -0.712 -4.564 -5.502 1.00 0.00 N ATOM 150 CA GLN A 39 0.393 -3.655 -5.082 1.00 0.00 C ATOM 151 C GLN A 39 0.633 -3.809 -3.580 1.00 0.00 C ATOM 152 O GLN A 39 -0.274 -4.092 -2.822 1.00 0.00 O ATOM 153 CB GLN A 39 0.011 -2.205 -5.397 1.00 0.00 C ATOM 154 CG GLN A 39 -0.840 -1.636 -4.260 1.00 0.00 C ATOM 155 CD GLN A 39 -1.312 -0.229 -4.635 1.00 0.00 C ATOM 156 OE1 GLN A 39 -0.640 0.744 -4.356 1.00 0.00 O ATOM 157 NE2 GLN A 39 -2.448 -0.081 -5.261 1.00 0.00 N ATOM 0 H GLN A 39 -1.391 -4.788 -4.775 1.00 0.00 H new ATOM 0 HA GLN A 39 1.303 -3.913 -5.623 1.00 0.00 H new ATOM 0 HB2 GLN A 39 0.910 -1.602 -5.528 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -0.542 -2.160 -6.335 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.698 -2.282 -4.074 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.260 -1.603 -3.338 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.012 -0.898 -5.495 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.772 0.852 -5.516 1.00 0.00 H new ATOM 166 N ARG A 40 1.848 -3.626 -3.141 1.00 0.00 N ATOM 167 CA ARG A 40 2.141 -3.766 -1.687 1.00 0.00 C ATOM 168 C ARG A 40 3.044 -2.618 -1.231 1.00 0.00 C ATOM 169 O ARG A 40 3.862 -2.124 -1.981 1.00 0.00 O ATOM 170 CB ARG A 40 2.845 -5.102 -1.436 1.00 0.00 C ATOM 171 CG ARG A 40 4.258 -5.052 -2.021 1.00 0.00 C ATOM 172 CD ARG A 40 4.740 -6.475 -2.309 1.00 0.00 C ATOM 173 NE ARG A 40 6.228 -6.522 -2.221 1.00 0.00 N ATOM 174 CZ ARG A 40 6.887 -7.479 -2.814 1.00 0.00 C ATOM 175 NH1 ARG A 40 6.245 -8.394 -3.488 1.00 0.00 N ATOM 176 NH2 ARG A 40 8.189 -7.521 -2.733 1.00 0.00 N ATOM 0 H ARG A 40 2.649 -3.386 -3.725 1.00 0.00 H new ATOM 0 HA ARG A 40 1.208 -3.735 -1.125 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.890 -5.306 -0.366 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.280 -5.915 -1.892 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.263 -4.462 -2.938 1.00 0.00 H new ATOM 0 HG3 ARG A 40 4.936 -4.561 -1.322 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.300 -7.171 -1.595 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.413 -6.788 -3.301 1.00 0.00 H new ATOM 0 HE ARG A 40 6.731 -5.806 -1.697 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.227 -8.361 -3.551 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.761 -9.142 -3.951 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.691 -6.806 -2.206 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.705 -8.269 -3.196 1.00 0.00 H new ATOM 190 N SER A 41 2.901 -2.194 -0.005 1.00 0.00 N ATOM 191 CA SER A 41 3.750 -1.079 0.502 1.00 0.00 C ATOM 192 C SER A 41 4.407 -1.496 1.818 1.00 0.00 C ATOM 193 O SER A 41 4.012 -2.461 2.443 1.00 0.00 O ATOM 194 CB SER A 41 2.880 0.157 0.739 1.00 0.00 C ATOM 195 OG SER A 41 1.598 -0.254 1.198 1.00 0.00 O ATOM 0 H SER A 41 2.233 -2.571 0.667 1.00 0.00 H new ATOM 0 HA SER A 41 4.521 -0.847 -0.233 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.350 0.812 1.473 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.783 0.730 -0.183 1.00 0.00 H new ATOM 0 HG SER A 41 0.962 -0.236 0.452 1.00 0.00 H new ATOM 201 N ARG A 42 5.406 -0.776 2.248 1.00 0.00 N ATOM 202 CA ARG A 42 6.087 -1.131 3.525 1.00 0.00 C ATOM 203 C ARG A 42 5.621 -0.181 4.630 1.00 0.00 C ATOM 204 O ARG A 42 5.281 -0.599 5.719 1.00 0.00 O ATOM 205 CB ARG A 42 7.602 -1.007 3.348 1.00 0.00 C ATOM 206 CG ARG A 42 8.222 -2.405 3.283 1.00 0.00 C ATOM 207 CD ARG A 42 8.140 -3.064 4.661 1.00 0.00 C ATOM 208 NE ARG A 42 9.445 -3.706 4.982 1.00 0.00 N ATOM 209 CZ ARG A 42 9.832 -3.811 6.223 1.00 0.00 C ATOM 210 NH1 ARG A 42 9.077 -3.354 7.184 1.00 0.00 N ATOM 211 NH2 ARG A 42 10.977 -4.373 6.504 1.00 0.00 N ATOM 0 H ARG A 42 5.781 0.044 1.770 1.00 0.00 H new ATOM 0 HA ARG A 42 5.838 -2.156 3.798 1.00 0.00 H new ATOM 0 HB2 ARG A 42 7.829 -0.454 2.437 1.00 0.00 H new ATOM 0 HB3 ARG A 42 8.031 -0.445 4.177 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.698 -3.013 2.546 1.00 0.00 H new ATOM 0 HG3 ARG A 42 9.261 -2.339 2.961 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.893 -2.320 5.418 1.00 0.00 H new ATOM 0 HD3 ARG A 42 7.344 -3.808 4.673 1.00 0.00 H new ATOM 0 HE ARG A 42 10.036 -4.063 4.231 1.00 0.00 H new ATOM 0 HH11 ARG A 42 8.183 -2.914 6.965 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.381 -3.437 8.154 1.00 0.00 H new ATOM 0 HH21 ARG A 42 11.568 -4.730 5.753 1.00 0.00 H new ATOM 0 HH22 ARG A 42 11.280 -4.455 7.474 1.00 0.00 H new ATOM 225 N ASP A 43 5.600 1.095 4.358 1.00 0.00 N ATOM 226 CA ASP A 43 5.154 2.071 5.392 1.00 0.00 C ATOM 227 C ASP A 43 3.836 2.712 4.950 1.00 0.00 C ATOM 228 O ASP A 43 3.494 2.707 3.785 1.00 0.00 O ATOM 229 CB ASP A 43 6.219 3.157 5.560 1.00 0.00 C ATOM 230 CG ASP A 43 6.190 3.680 6.998 1.00 0.00 C ATOM 231 OD1 ASP A 43 5.217 3.417 7.685 1.00 0.00 O ATOM 232 OD2 ASP A 43 7.143 4.335 7.387 1.00 0.00 O ATOM 0 H ASP A 43 5.872 1.504 3.464 1.00 0.00 H new ATOM 0 HA ASP A 43 5.008 1.556 6.341 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.205 2.754 5.328 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.035 3.973 4.861 1.00 0.00 H new ATOM 237 N PHE A 44 3.094 3.264 5.871 1.00 0.00 N ATOM 238 CA PHE A 44 1.801 3.903 5.500 1.00 0.00 C ATOM 239 C PHE A 44 2.057 5.030 4.497 1.00 0.00 C ATOM 240 O PHE A 44 1.280 5.253 3.589 1.00 0.00 O ATOM 241 CB PHE A 44 1.134 4.478 6.752 1.00 0.00 C ATOM 242 CG PHE A 44 -0.311 4.795 6.449 1.00 0.00 C ATOM 243 CD1 PHE A 44 -1.183 3.775 6.048 1.00 0.00 C ATOM 244 CD2 PHE A 44 -0.779 6.110 6.568 1.00 0.00 C ATOM 245 CE1 PHE A 44 -2.523 4.069 5.767 1.00 0.00 C ATOM 246 CE2 PHE A 44 -2.118 6.404 6.287 1.00 0.00 C ATOM 247 CZ PHE A 44 -2.990 5.384 5.886 1.00 0.00 C ATOM 0 H PHE A 44 3.328 3.300 6.863 1.00 0.00 H new ATOM 0 HA PHE A 44 1.146 3.157 5.050 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.197 3.763 7.572 1.00 0.00 H new ATOM 0 HB3 PHE A 44 1.656 5.379 7.074 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.822 2.761 5.955 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -0.107 6.897 6.877 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -3.196 3.282 5.459 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.479 7.418 6.379 1.00 0.00 H new ATOM 0 HZ PHE A 44 -4.023 5.612 5.668 1.00 0.00 H new ATOM 257 N SER A 45 3.138 5.743 4.653 1.00 0.00 N ATOM 258 CA SER A 45 3.440 6.855 3.708 1.00 0.00 C ATOM 259 C SER A 45 3.313 6.347 2.270 1.00 0.00 C ATOM 260 O SER A 45 2.533 6.855 1.489 1.00 0.00 O ATOM 261 CB SER A 45 4.864 7.357 3.950 1.00 0.00 C ATOM 262 OG SER A 45 4.812 8.664 4.507 1.00 0.00 O ATOM 0 H SER A 45 3.825 5.604 5.394 1.00 0.00 H new ATOM 0 HA SER A 45 2.737 7.672 3.868 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.390 6.682 4.625 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.422 7.370 3.014 1.00 0.00 H new ATOM 0 HG SER A 45 5.723 8.989 4.665 1.00 0.00 H new ATOM 268 N ALA A 46 4.073 5.349 1.913 1.00 0.00 N ATOM 269 CA ALA A 46 3.994 4.811 0.526 1.00 0.00 C ATOM 270 C ALA A 46 2.608 4.206 0.295 1.00 0.00 C ATOM 271 O ALA A 46 2.074 4.251 -0.796 1.00 0.00 O ATOM 272 CB ALA A 46 5.061 3.731 0.334 1.00 0.00 C ATOM 0 H ALA A 46 4.745 4.883 2.522 1.00 0.00 H new ATOM 0 HA ALA A 46 4.164 5.618 -0.187 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.002 3.338 -0.681 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.049 4.162 0.500 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.893 2.923 1.046 1.00 0.00 H new ATOM 278 N MET A 47 2.020 3.643 1.314 1.00 0.00 N ATOM 279 CA MET A 47 0.668 3.038 1.151 1.00 0.00 C ATOM 280 C MET A 47 -0.371 4.152 1.008 1.00 0.00 C ATOM 281 O MET A 47 -1.396 3.980 0.379 1.00 0.00 O ATOM 282 CB MET A 47 0.337 2.186 2.379 1.00 0.00 C ATOM 283 CG MET A 47 -0.820 1.239 2.051 1.00 0.00 C ATOM 284 SD MET A 47 -2.274 1.706 3.023 1.00 0.00 S ATOM 285 CE MET A 47 -3.232 0.199 2.733 1.00 0.00 C ATOM 0 H MET A 47 2.416 3.576 2.251 1.00 0.00 H new ATOM 0 HA MET A 47 0.655 2.409 0.261 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.213 1.614 2.684 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.068 2.828 3.218 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.051 1.284 0.987 1.00 0.00 H new ATOM 0 HG3 MET A 47 -0.536 0.210 2.272 1.00 0.00 H new ATOM 0 HE1 MET A 47 -4.188 0.270 3.251 1.00 0.00 H new ATOM 0 HE2 MET A 47 -3.407 0.079 1.664 1.00 0.00 H new ATOM 0 HE3 MET A 47 -2.679 -0.662 3.109 1.00 0.00 H new ATOM 295 N THR A 48 -0.115 5.294 1.586 1.00 0.00 N ATOM 296 CA THR A 48 -1.089 6.416 1.481 1.00 0.00 C ATOM 297 C THR A 48 -1.081 6.965 0.055 1.00 0.00 C ATOM 298 O THR A 48 -2.110 7.084 -0.580 1.00 0.00 O ATOM 299 CB THR A 48 -0.698 7.528 2.454 1.00 0.00 C ATOM 300 OG1 THR A 48 0.717 7.637 2.505 1.00 0.00 O ATOM 301 CG2 THR A 48 -1.240 7.202 3.846 1.00 0.00 C ATOM 0 H THR A 48 0.726 5.498 2.126 1.00 0.00 H new ATOM 0 HA THR A 48 -2.087 6.052 1.728 1.00 0.00 H new ATOM 0 HB THR A 48 -1.121 8.474 2.115 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.106 7.225 1.705 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.961 7.995 4.540 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.326 7.122 3.804 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.820 6.256 4.188 1.00 0.00 H new ATOM 309 N LYS A 49 0.072 7.296 -0.460 1.00 0.00 N ATOM 310 CA LYS A 49 0.133 7.827 -1.850 1.00 0.00 C ATOM 311 C LYS A 49 -0.604 6.860 -2.766 1.00 0.00 C ATOM 312 O LYS A 49 -1.324 7.253 -3.663 1.00 0.00 O ATOM 313 CB LYS A 49 1.592 7.935 -2.297 1.00 0.00 C ATOM 314 CG LYS A 49 2.329 8.935 -1.405 1.00 0.00 C ATOM 315 CD LYS A 49 2.880 10.077 -2.263 1.00 0.00 C ATOM 316 CE LYS A 49 3.284 11.243 -1.360 1.00 0.00 C ATOM 317 NZ LYS A 49 4.283 12.096 -2.066 1.00 0.00 N ATOM 0 H LYS A 49 0.969 7.222 0.019 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.326 8.815 -1.892 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.073 6.959 -2.241 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.641 8.255 -3.338 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.652 9.330 -0.647 1.00 0.00 H new ATOM 0 HG3 LYS A 49 3.143 8.437 -0.878 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.740 9.733 -2.837 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.127 10.403 -2.981 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.407 11.834 -1.097 1.00 0.00 H new ATOM 0 HE3 LYS A 49 3.706 10.866 -0.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.558 12.889 -1.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.124 11.528 -2.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 3.865 12.466 -2.943 1.00 0.00 H new ATOM 331 N HIS A 50 -0.431 5.590 -2.534 1.00 0.00 N ATOM 332 CA HIS A 50 -1.119 4.578 -3.373 1.00 0.00 C ATOM 333 C HIS A 50 -2.617 4.887 -3.412 1.00 0.00 C ATOM 334 O HIS A 50 -3.243 4.835 -4.453 1.00 0.00 O ATOM 335 CB HIS A 50 -0.899 3.191 -2.768 1.00 0.00 C ATOM 336 CG HIS A 50 -2.119 2.346 -3.003 1.00 0.00 C ATOM 337 ND1 HIS A 50 -2.961 2.556 -4.083 1.00 0.00 N ATOM 338 CD2 HIS A 50 -2.663 1.299 -2.301 1.00 0.00 C ATOM 339 CE1 HIS A 50 -3.957 1.659 -4.000 1.00 0.00 C ATOM 340 NE2 HIS A 50 -3.825 0.868 -2.933 1.00 0.00 N ATOM 0 H HIS A 50 0.161 5.210 -1.795 1.00 0.00 H new ATOM 0 HA HIS A 50 -0.717 4.603 -4.386 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.025 2.720 -3.218 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.701 3.275 -1.699 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.252 0.875 -1.397 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.767 1.586 -4.711 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -4.443 0.110 -2.643 1.00 0.00 H new ATOM 348 N LEU A 51 -3.200 5.210 -2.291 1.00 0.00 N ATOM 349 CA LEU A 51 -4.657 5.522 -2.282 1.00 0.00 C ATOM 350 C LEU A 51 -4.884 6.827 -3.044 1.00 0.00 C ATOM 351 O LEU A 51 -5.823 6.961 -3.802 1.00 0.00 O ATOM 352 CB LEU A 51 -5.150 5.672 -0.841 1.00 0.00 C ATOM 353 CG LEU A 51 -4.224 4.905 0.105 1.00 0.00 C ATOM 354 CD1 LEU A 51 -4.736 5.038 1.540 1.00 0.00 C ATOM 355 CD2 LEU A 51 -4.200 3.427 -0.292 1.00 0.00 C ATOM 0 H LEU A 51 -2.734 5.271 -1.386 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.210 4.712 -2.758 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.177 6.726 -0.564 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.169 5.294 -0.754 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.217 5.316 0.039 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.076 4.491 2.214 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.754 6.090 1.824 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.743 4.627 1.606 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.540 2.880 0.382 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.207 3.016 -0.226 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.835 3.331 -1.315 1.00 0.00 H new ATOM 367 N ARG A 52 -4.019 7.788 -2.863 1.00 0.00 N ATOM 368 CA ARG A 52 -4.177 9.074 -3.594 1.00 0.00 C ATOM 369 C ARG A 52 -3.811 8.843 -5.059 1.00 0.00 C ATOM 370 O ARG A 52 -4.174 9.605 -5.933 1.00 0.00 O ATOM 371 CB ARG A 52 -3.245 10.128 -2.991 1.00 0.00 C ATOM 372 CG ARG A 52 -3.539 10.277 -1.497 1.00 0.00 C ATOM 373 CD ARG A 52 -4.089 11.678 -1.221 1.00 0.00 C ATOM 374 NE ARG A 52 -4.503 11.777 0.207 1.00 0.00 N ATOM 375 CZ ARG A 52 -3.612 12.005 1.131 1.00 0.00 C ATOM 376 NH1 ARG A 52 -2.355 12.145 0.807 1.00 0.00 N ATOM 377 NH2 ARG A 52 -3.977 12.094 2.382 1.00 0.00 N ATOM 0 H ARG A 52 -3.212 7.737 -2.241 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.205 9.426 -3.515 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -2.205 9.837 -3.140 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -3.384 11.084 -3.497 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.260 9.523 -1.181 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -2.630 10.111 -0.919 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -3.330 12.428 -1.444 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -4.939 11.881 -1.872 1.00 0.00 H new ATOM 0 HE ARG A 52 -5.484 11.666 0.462 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -2.069 12.076 -0.170 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -1.659 12.323 1.531 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -4.959 11.985 2.636 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -3.280 12.272 3.105 1.00 0.00 H new ATOM 391 N THR A 53 -3.095 7.786 -5.328 1.00 0.00 N ATOM 392 CA THR A 53 -2.700 7.483 -6.730 1.00 0.00 C ATOM 393 C THR A 53 -3.629 6.399 -7.286 1.00 0.00 C ATOM 394 O THR A 53 -3.554 6.035 -8.443 1.00 0.00 O ATOM 395 CB THR A 53 -1.248 6.989 -6.754 1.00 0.00 C ATOM 396 OG1 THR A 53 -0.576 7.556 -7.869 1.00 0.00 O ATOM 397 CG2 THR A 53 -1.221 5.462 -6.864 1.00 0.00 C ATOM 0 H THR A 53 -2.766 7.117 -4.632 1.00 0.00 H new ATOM 0 HA THR A 53 -2.781 8.381 -7.343 1.00 0.00 H new ATOM 0 HB THR A 53 -0.749 7.291 -5.833 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.352 7.243 -7.885 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.187 5.117 -6.881 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.735 5.026 -6.007 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.721 5.154 -7.782 1.00 0.00 H new ATOM 405 N HIS A 54 -4.504 5.882 -6.466 1.00 0.00 N ATOM 406 CA HIS A 54 -5.441 4.823 -6.937 1.00 0.00 C ATOM 407 C HIS A 54 -5.927 5.162 -8.348 1.00 0.00 C ATOM 408 O HIS A 54 -6.075 6.313 -8.704 1.00 0.00 O ATOM 409 CB HIS A 54 -6.641 4.749 -5.989 1.00 0.00 C ATOM 410 CG HIS A 54 -6.785 3.349 -5.460 1.00 0.00 C ATOM 411 ND1 HIS A 54 -6.842 2.248 -6.298 1.00 0.00 N ATOM 412 CD2 HIS A 54 -6.895 2.855 -4.183 1.00 0.00 C ATOM 413 CE1 HIS A 54 -6.983 1.156 -5.524 1.00 0.00 C ATOM 414 NE2 HIS A 54 -7.019 1.470 -4.226 1.00 0.00 N ATOM 0 H HIS A 54 -4.610 6.149 -5.487 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.927 3.862 -6.951 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -6.508 5.448 -5.163 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -7.550 5.045 -6.513 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -6.887 3.451 -3.282 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -7.058 0.149 -5.906 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -7.116 0.832 -3.436 1.00 0.00 H new ATOM 422 N GLY A 55 -6.181 4.166 -9.153 1.00 0.00 N ATOM 423 CA GLY A 55 -6.660 4.432 -10.539 1.00 0.00 C ATOM 424 C GLY A 55 -8.104 4.933 -10.492 1.00 0.00 C ATOM 425 O GLY A 55 -8.637 5.244 -11.546 1.00 0.00 O ATOM 426 OXT GLY A 55 -8.653 5.000 -9.404 1.00 0.00 O ATOM 0 H GLY A 55 -6.078 3.181 -8.911 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -6.022 5.174 -11.020 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.598 3.523 -11.137 1.00 0.00 H new TER 430 GLY A 55 HETATM 431 ZN ZN A 84 -5.480 0.155 -3.908 1.00 0.00 ZN