USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, 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 NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 84 ZNZN :(H bumps) USER MOD Set 1.1: A 39 GLN : amide:sc= -2.31! C(o=-2.3!,f=-3.7!) USER MOD Set 1.2: A 41 SER OG : rot -79:sc= 0.0419 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= -0.147 USER MOD Single : A 35 SER OG : rot 180:sc= -0.283 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 23:sc= -0.581! USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= -12.3! C(o=-10!,f=-29!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 29 5.259 -4.796 10.508 1.00 0.00 N ATOM 2 CA GLU A 29 6.325 -4.614 9.484 1.00 0.00 C ATOM 3 C GLU A 29 6.103 -5.601 8.335 1.00 0.00 C ATOM 4 O GLU A 29 6.524 -5.374 7.219 1.00 0.00 O ATOM 5 CB GLU A 29 7.693 -4.872 10.119 1.00 0.00 C ATOM 6 CG GLU A 29 8.794 -4.622 9.086 1.00 0.00 C ATOM 7 CD GLU A 29 10.153 -4.589 9.785 1.00 0.00 C ATOM 8 OE1 GLU A 29 10.306 -3.800 10.703 1.00 0.00 O ATOM 9 OE2 GLU A 29 11.020 -5.352 9.390 1.00 0.00 O ATOM 0 HA GLU A 29 6.289 -3.594 9.100 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.834 -4.220 10.981 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.748 -5.898 10.483 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.782 -5.406 8.329 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.616 -3.678 8.570 1.00 0.00 H new ATOM 18 N LYS A 30 5.444 -6.696 8.601 1.00 0.00 N ATOM 19 CA LYS A 30 5.196 -7.695 7.524 1.00 0.00 C ATOM 20 C LYS A 30 4.626 -6.986 6.294 1.00 0.00 C ATOM 21 O LYS A 30 3.862 -6.048 6.407 1.00 0.00 O ATOM 22 CB LYS A 30 4.195 -8.741 8.020 1.00 0.00 C ATOM 23 CG LYS A 30 4.382 -8.955 9.523 1.00 0.00 C ATOM 24 CD LYS A 30 3.717 -10.270 9.939 1.00 0.00 C ATOM 25 CE LYS A 30 4.389 -11.435 9.208 1.00 0.00 C ATOM 26 NZ LYS A 30 4.495 -12.603 10.128 1.00 0.00 N ATOM 0 H LYS A 30 5.067 -6.941 9.517 1.00 0.00 H new ATOM 0 HA LYS A 30 6.133 -8.186 7.259 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.177 -8.412 7.813 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.341 -9.681 7.487 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.444 -8.979 9.768 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.946 -8.124 10.076 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.800 -10.407 11.017 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.653 -10.243 9.702 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.811 -11.706 8.324 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.380 -11.139 8.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.951 -13.395 9.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.064 -12.340 10.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.544 -12.890 10.436 1.00 0.00 H new ATOM 40 N PRO A 31 4.997 -7.434 5.124 1.00 0.00 N ATOM 41 CA PRO A 31 4.519 -6.839 3.843 1.00 0.00 C ATOM 42 C PRO A 31 3.055 -7.185 3.555 1.00 0.00 C ATOM 43 O PRO A 31 2.555 -8.209 3.978 1.00 0.00 O ATOM 44 CB PRO A 31 5.433 -7.462 2.787 1.00 0.00 C ATOM 45 CG PRO A 31 5.903 -8.749 3.378 1.00 0.00 C ATOM 46 CD PRO A 31 5.916 -8.561 4.895 1.00 0.00 C ATOM 0 HA PRO A 31 4.559 -5.750 3.864 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.896 -7.631 1.854 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.272 -6.806 2.557 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.242 -9.568 3.096 1.00 0.00 H new ATOM 0 HG3 PRO A 31 6.898 -9.002 3.011 1.00 0.00 H new ATOM 0 HD2 PRO A 31 5.580 -9.460 5.411 1.00 0.00 H new ATOM 0 HD3 PRO A 31 6.918 -8.339 5.261 1.00 0.00 H new ATOM 54 N PHE A 32 2.365 -6.340 2.839 1.00 0.00 N ATOM 55 CA PHE A 32 0.936 -6.621 2.525 1.00 0.00 C ATOM 56 C PHE A 32 0.582 -6.011 1.168 1.00 0.00 C ATOM 57 O PHE A 32 1.311 -5.200 0.632 1.00 0.00 O ATOM 58 CB PHE A 32 0.046 -6.007 3.609 1.00 0.00 C ATOM 59 CG PHE A 32 -1.150 -6.897 3.843 1.00 0.00 C ATOM 60 CD1 PHE A 32 -0.982 -8.153 4.440 1.00 0.00 C ATOM 61 CD2 PHE A 32 -2.427 -6.468 3.463 1.00 0.00 C ATOM 62 CE1 PHE A 32 -2.091 -8.978 4.659 1.00 0.00 C ATOM 63 CE2 PHE A 32 -3.537 -7.294 3.680 1.00 0.00 C ATOM 64 CZ PHE A 32 -3.368 -8.549 4.278 1.00 0.00 C ATOM 0 H PHE A 32 2.729 -5.467 2.458 1.00 0.00 H new ATOM 0 HA PHE A 32 0.776 -7.699 2.491 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.611 -5.888 4.534 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.281 -5.013 3.305 1.00 0.00 H new ATOM 0 HD1 PHE A 32 0.004 -8.485 4.731 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.556 -5.500 3.002 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -1.962 -9.945 5.122 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.522 -6.963 3.386 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.224 -9.186 4.445 1.00 0.00 H new ATOM 74 N SER A 33 -0.532 -6.395 0.607 1.00 0.00 N ATOM 75 CA SER A 33 -0.931 -5.837 -0.717 1.00 0.00 C ATOM 76 C SER A 33 -2.234 -5.051 -0.566 1.00 0.00 C ATOM 77 O SER A 33 -2.989 -5.253 0.364 1.00 0.00 O ATOM 78 CB SER A 33 -1.137 -6.979 -1.711 1.00 0.00 C ATOM 79 OG SER A 33 -0.287 -8.064 -1.363 1.00 0.00 O ATOM 0 H SER A 33 -1.183 -7.070 1.008 1.00 0.00 H new ATOM 0 HA SER A 33 -0.147 -5.175 -1.083 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.178 -7.301 -1.702 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.917 -6.640 -2.723 1.00 0.00 H new ATOM 0 HG SER A 33 -0.418 -8.799 -1.998 1.00 0.00 H new ATOM 85 N CYS A 34 -2.506 -4.156 -1.475 1.00 0.00 N ATOM 86 CA CYS A 34 -3.762 -3.359 -1.382 1.00 0.00 C ATOM 87 C CYS A 34 -4.962 -4.267 -1.661 1.00 0.00 C ATOM 88 O CYS A 34 -4.820 -5.458 -1.853 1.00 0.00 O ATOM 89 CB CYS A 34 -3.728 -2.229 -2.413 1.00 0.00 C ATOM 90 SG CYS A 34 -5.193 -1.186 -2.212 1.00 0.00 S ATOM 0 H CYS A 34 -1.914 -3.942 -2.277 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.850 -2.935 -0.382 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.824 -1.633 -2.286 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.698 -2.643 -3.421 1.00 0.00 H new ATOM 95 N SER A 35 -6.143 -3.713 -1.684 1.00 0.00 N ATOM 96 CA SER A 35 -7.350 -4.546 -1.949 1.00 0.00 C ATOM 97 C SER A 35 -7.574 -4.653 -3.459 1.00 0.00 C ATOM 98 O SER A 35 -7.481 -5.719 -4.034 1.00 0.00 O ATOM 99 CB SER A 35 -8.571 -3.897 -1.296 1.00 0.00 C ATOM 100 OG SER A 35 -9.671 -3.960 -2.193 1.00 0.00 O ATOM 0 H SER A 35 -6.324 -2.721 -1.531 1.00 0.00 H new ATOM 0 HA SER A 35 -7.203 -5.542 -1.532 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.816 -4.409 -0.366 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.353 -2.860 -1.041 1.00 0.00 H new ATOM 0 HG SER A 35 -10.456 -3.546 -1.777 1.00 0.00 H new ATOM 106 N LEU A 36 -7.868 -3.558 -4.106 1.00 0.00 N ATOM 107 CA LEU A 36 -8.095 -3.603 -5.579 1.00 0.00 C ATOM 108 C LEU A 36 -7.003 -2.801 -6.289 1.00 0.00 C ATOM 109 O LEU A 36 -7.126 -1.609 -6.491 1.00 0.00 O ATOM 110 CB LEU A 36 -9.464 -2.998 -5.902 1.00 0.00 C ATOM 111 CG LEU A 36 -9.679 -3.000 -7.416 1.00 0.00 C ATOM 112 CD1 LEU A 36 -9.603 -4.436 -7.940 1.00 0.00 C ATOM 113 CD2 LEU A 36 -11.055 -2.414 -7.736 1.00 0.00 C ATOM 0 H LEU A 36 -7.961 -2.636 -3.680 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.065 -4.638 -5.920 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.251 -3.571 -5.412 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.523 -1.980 -5.517 1.00 0.00 H new ATOM 0 HG LEU A 36 -8.907 -2.397 -7.893 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.756 -4.438 -9.019 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -8.623 -4.855 -7.712 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -10.376 -5.039 -7.463 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -11.209 -2.415 -8.815 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -11.827 -3.017 -7.259 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -11.111 -1.391 -7.363 1.00 0.00 H new ATOM 125 N CYS A 37 -5.935 -3.449 -6.672 1.00 0.00 N ATOM 126 CA CYS A 37 -4.831 -2.731 -7.371 1.00 0.00 C ATOM 127 C CYS A 37 -3.516 -3.486 -7.151 1.00 0.00 C ATOM 128 O CYS A 37 -2.904 -3.385 -6.106 1.00 0.00 O ATOM 129 CB CYS A 37 -4.696 -1.311 -6.815 1.00 0.00 C ATOM 130 SG CYS A 37 -5.077 -1.310 -5.045 1.00 0.00 S ATOM 0 H CYS A 37 -5.780 -4.447 -6.530 1.00 0.00 H new ATOM 0 HA CYS A 37 -5.056 -2.680 -8.436 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.684 -0.940 -6.979 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.372 -0.638 -7.343 1.00 0.00 H new ATOM 135 N PRO A 38 -3.088 -4.240 -8.129 1.00 0.00 N ATOM 136 CA PRO A 38 -1.826 -5.029 -8.044 1.00 0.00 C ATOM 137 C PRO A 38 -0.653 -4.191 -7.527 1.00 0.00 C ATOM 138 O PRO A 38 0.244 -3.838 -8.266 1.00 0.00 O ATOM 139 CB PRO A 38 -1.575 -5.470 -9.487 1.00 0.00 C ATOM 140 CG PRO A 38 -2.919 -5.483 -10.136 1.00 0.00 C ATOM 141 CD PRO A 38 -3.761 -4.422 -9.425 1.00 0.00 C ATOM 0 HA PRO A 38 -1.914 -5.860 -7.345 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.899 -4.783 -9.996 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.112 -6.456 -9.522 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.837 -5.263 -11.200 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -3.381 -6.466 -10.049 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.792 -3.492 -9.992 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.792 -4.752 -9.296 1.00 0.00 H new ATOM 149 N GLN A 39 -0.655 -3.870 -6.262 1.00 0.00 N ATOM 150 CA GLN A 39 0.458 -3.056 -5.697 1.00 0.00 C ATOM 151 C GLN A 39 0.823 -3.587 -4.309 1.00 0.00 C ATOM 152 O GLN A 39 -0.017 -4.077 -3.580 1.00 0.00 O ATOM 153 CB GLN A 39 0.016 -1.596 -5.585 1.00 0.00 C ATOM 154 CG GLN A 39 -0.730 -1.388 -4.266 1.00 0.00 C ATOM 155 CD GLN A 39 0.269 -1.036 -3.162 1.00 0.00 C ATOM 156 OE1 GLN A 39 0.338 -1.707 -2.152 1.00 0.00 O ATOM 157 NE2 GLN A 39 1.053 -0.003 -3.313 1.00 0.00 N ATOM 0 H GLN A 39 -1.380 -4.136 -5.595 1.00 0.00 H new ATOM 0 HA GLN A 39 1.327 -3.123 -6.352 1.00 0.00 H new ATOM 0 HB2 GLN A 39 0.884 -0.938 -5.632 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -0.628 -1.335 -6.424 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.465 -0.590 -4.374 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.278 -2.292 -4.000 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.996 0.561 -4.161 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.723 0.240 -2.583 1.00 0.00 H new ATOM 166 N ARG A 40 2.070 -3.494 -3.937 1.00 0.00 N ATOM 167 CA ARG A 40 2.487 -3.993 -2.597 1.00 0.00 C ATOM 168 C ARG A 40 3.114 -2.850 -1.796 1.00 0.00 C ATOM 169 O ARG A 40 3.776 -1.989 -2.342 1.00 0.00 O ATOM 170 CB ARG A 40 3.511 -5.119 -2.763 1.00 0.00 C ATOM 171 CG ARG A 40 3.172 -5.947 -4.005 1.00 0.00 C ATOM 172 CD ARG A 40 1.924 -6.789 -3.731 1.00 0.00 C ATOM 173 NE ARG A 40 2.218 -7.776 -2.653 1.00 0.00 N ATOM 174 CZ ARG A 40 2.766 -8.922 -2.949 1.00 0.00 C ATOM 175 NH1 ARG A 40 3.056 -9.205 -4.190 1.00 0.00 N ATOM 176 NH2 ARG A 40 3.023 -9.786 -2.005 1.00 0.00 N ATOM 0 H ARG A 40 2.818 -3.094 -4.503 1.00 0.00 H new ATOM 0 HA ARG A 40 1.613 -4.372 -2.067 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.513 -4.701 -2.855 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.512 -5.756 -1.879 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.001 -5.290 -4.858 1.00 0.00 H new ATOM 0 HG3 ARG A 40 4.010 -6.594 -4.264 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.096 -6.145 -3.434 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.615 -7.307 -4.639 1.00 0.00 H new ATOM 0 HE ARG A 40 1.990 -7.555 -1.684 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.854 -8.530 -4.928 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.485 -10.101 -4.422 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.795 -9.565 -1.036 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.452 -10.682 -2.237 1.00 0.00 H new ATOM 190 N SER A 41 2.911 -2.834 -0.508 1.00 0.00 N ATOM 191 CA SER A 41 3.498 -1.746 0.326 1.00 0.00 C ATOM 192 C SER A 41 4.091 -2.348 1.603 1.00 0.00 C ATOM 193 O SER A 41 3.527 -3.245 2.197 1.00 0.00 O ATOM 194 CB SER A 41 2.406 -0.741 0.694 1.00 0.00 C ATOM 195 OG SER A 41 1.147 -1.399 0.707 1.00 0.00 O ATOM 0 H SER A 41 2.364 -3.527 0.004 1.00 0.00 H new ATOM 0 HA SER A 41 4.283 -1.239 -0.235 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.611 -0.305 1.672 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.393 0.079 -0.024 1.00 0.00 H new ATOM 0 HG SER A 41 0.819 -1.496 -0.211 1.00 0.00 H new ATOM 201 N ARG A 42 5.225 -1.863 2.028 1.00 0.00 N ATOM 202 CA ARG A 42 5.852 -2.409 3.264 1.00 0.00 C ATOM 203 C ARG A 42 5.473 -1.533 4.461 1.00 0.00 C ATOM 204 O ARG A 42 5.162 -2.023 5.528 1.00 0.00 O ATOM 205 CB ARG A 42 7.374 -2.421 3.102 1.00 0.00 C ATOM 206 CG ARG A 42 7.910 -0.991 3.200 1.00 0.00 C ATOM 207 CD ARG A 42 9.372 -0.962 2.755 1.00 0.00 C ATOM 208 NE ARG A 42 9.460 -0.399 1.378 1.00 0.00 N ATOM 209 CZ ARG A 42 10.624 -0.258 0.804 1.00 0.00 C ATOM 210 NH1 ARG A 42 11.710 -0.610 1.435 1.00 0.00 N ATOM 211 NH2 ARG A 42 10.701 0.235 -0.402 1.00 0.00 N ATOM 0 H ARG A 42 5.744 -1.112 1.573 1.00 0.00 H new ATOM 0 HA ARG A 42 5.496 -3.426 3.432 1.00 0.00 H new ATOM 0 HB2 ARG A 42 7.827 -3.044 3.873 1.00 0.00 H new ATOM 0 HB3 ARG A 42 7.644 -2.857 2.140 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.315 -0.325 2.575 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.823 -0.628 4.224 1.00 0.00 H new ATOM 0 HD2 ARG A 42 9.962 -0.358 3.445 1.00 0.00 H new ATOM 0 HD3 ARG A 42 9.790 -1.969 2.775 1.00 0.00 H new ATOM 0 HE ARG A 42 8.611 -0.124 0.884 1.00 0.00 H new ATOM 0 HH11 ARG A 42 11.650 -0.996 2.377 1.00 0.00 H new ATOM 0 HH12 ARG A 42 12.619 -0.500 0.986 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.852 0.510 -0.896 1.00 0.00 H new ATOM 0 HH22 ARG A 42 11.610 0.345 -0.851 1.00 0.00 H new ATOM 225 N ASP A 43 5.499 -0.239 4.291 1.00 0.00 N ATOM 226 CA ASP A 43 5.142 0.667 5.419 1.00 0.00 C ATOM 227 C ASP A 43 3.867 1.438 5.070 1.00 0.00 C ATOM 228 O ASP A 43 3.482 1.531 3.922 1.00 0.00 O ATOM 229 CB ASP A 43 6.285 1.656 5.660 1.00 0.00 C ATOM 230 CG ASP A 43 6.607 1.714 7.154 1.00 0.00 C ATOM 231 OD1 ASP A 43 6.587 0.670 7.785 1.00 0.00 O ATOM 232 OD2 ASP A 43 6.866 2.801 7.643 1.00 0.00 O ATOM 0 H ASP A 43 5.752 0.229 3.421 1.00 0.00 H new ATOM 0 HA ASP A 43 4.975 0.077 6.320 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.168 1.350 5.099 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.005 2.646 5.299 1.00 0.00 H new ATOM 237 N PHE A 44 3.210 1.992 6.052 1.00 0.00 N ATOM 238 CA PHE A 44 1.963 2.758 5.774 1.00 0.00 C ATOM 239 C PHE A 44 2.306 3.999 4.947 1.00 0.00 C ATOM 240 O PHE A 44 1.534 4.437 4.118 1.00 0.00 O ATOM 241 CB PHE A 44 1.320 3.184 7.095 1.00 0.00 C ATOM 242 CG PHE A 44 -0.069 3.714 6.831 1.00 0.00 C ATOM 243 CD1 PHE A 44 -1.036 2.884 6.251 1.00 0.00 C ATOM 244 CD2 PHE A 44 -0.389 5.035 7.167 1.00 0.00 C ATOM 245 CE1 PHE A 44 -2.324 3.376 6.007 1.00 0.00 C ATOM 246 CE2 PHE A 44 -1.677 5.527 6.922 1.00 0.00 C ATOM 247 CZ PHE A 44 -2.645 4.697 6.343 1.00 0.00 C ATOM 0 H PHE A 44 3.483 1.947 7.034 1.00 0.00 H new ATOM 0 HA PHE A 44 1.265 2.131 5.219 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.274 2.337 7.779 1.00 0.00 H new ATOM 0 HB3 PHE A 44 1.927 3.950 7.577 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.789 1.865 5.992 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.357 5.674 7.615 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -3.070 2.736 5.559 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -1.924 6.546 7.180 1.00 0.00 H new ATOM 0 HZ PHE A 44 -3.639 5.076 6.156 1.00 0.00 H new ATOM 257 N SER A 45 3.460 4.567 5.167 1.00 0.00 N ATOM 258 CA SER A 45 3.854 5.777 4.394 1.00 0.00 C ATOM 259 C SER A 45 3.647 5.515 2.901 1.00 0.00 C ATOM 260 O SER A 45 3.023 6.290 2.204 1.00 0.00 O ATOM 261 CB SER A 45 5.327 6.092 4.657 1.00 0.00 C ATOM 262 OG SER A 45 5.447 6.770 5.902 1.00 0.00 O ATOM 0 H SER A 45 4.147 4.245 5.849 1.00 0.00 H new ATOM 0 HA SER A 45 3.241 6.623 4.704 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.910 5.171 4.673 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.728 6.709 3.853 1.00 0.00 H new ATOM 0 HG SER A 45 6.390 6.972 6.075 1.00 0.00 H new ATOM 268 N ALA A 46 4.167 4.425 2.404 1.00 0.00 N ATOM 269 CA ALA A 46 3.998 4.112 0.957 1.00 0.00 C ATOM 270 C ALA A 46 2.574 3.615 0.708 1.00 0.00 C ATOM 271 O ALA A 46 2.032 3.770 -0.368 1.00 0.00 O ATOM 272 CB ALA A 46 4.997 3.025 0.553 1.00 0.00 C ATOM 0 H ALA A 46 4.701 3.739 2.937 1.00 0.00 H new ATOM 0 HA ALA A 46 4.178 5.009 0.365 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.875 2.794 -0.505 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.012 3.379 0.733 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.816 2.127 1.143 1.00 0.00 H new ATOM 278 N MET A 47 1.963 3.018 1.695 1.00 0.00 N ATOM 279 CA MET A 47 0.573 2.513 1.512 1.00 0.00 C ATOM 280 C MET A 47 -0.393 3.697 1.459 1.00 0.00 C ATOM 281 O MET A 47 -1.482 3.599 0.928 1.00 0.00 O ATOM 282 CB MET A 47 0.202 1.605 2.686 1.00 0.00 C ATOM 283 CG MET A 47 -0.849 0.589 2.234 1.00 0.00 C ATOM 284 SD MET A 47 -1.067 -0.668 3.519 1.00 0.00 S ATOM 285 CE MET A 47 -2.770 -1.120 3.110 1.00 0.00 C ATOM 0 H MET A 47 2.366 2.858 2.618 1.00 0.00 H new ATOM 0 HA MET A 47 0.509 1.948 0.582 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.088 1.088 3.054 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.185 2.201 3.512 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.796 1.092 2.038 1.00 0.00 H new ATOM 0 HG3 MET A 47 -0.539 0.120 1.300 1.00 0.00 H new ATOM 0 HE1 MET A 47 -3.114 -1.897 3.792 1.00 0.00 H new ATOM 0 HE2 MET A 47 -3.412 -0.244 3.205 1.00 0.00 H new ATOM 0 HE3 MET A 47 -2.812 -1.492 2.086 1.00 0.00 H new ATOM 295 N THR A 48 -0.005 4.817 2.004 1.00 0.00 N ATOM 296 CA THR A 48 -0.904 6.006 1.983 1.00 0.00 C ATOM 297 C THR A 48 -0.875 6.644 0.595 1.00 0.00 C ATOM 298 O THR A 48 -1.899 6.852 -0.023 1.00 0.00 O ATOM 299 CB THR A 48 -0.430 7.027 3.016 1.00 0.00 C ATOM 300 OG1 THR A 48 0.987 6.974 3.119 1.00 0.00 O ATOM 301 CG2 THR A 48 -1.056 6.711 4.376 1.00 0.00 C ATOM 0 H THR A 48 0.895 4.961 2.463 1.00 0.00 H new ATOM 0 HA THR A 48 -1.920 5.692 2.221 1.00 0.00 H new ATOM 0 HB THR A 48 -0.734 8.026 2.704 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.361 6.601 2.294 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.716 7.441 5.111 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.142 6.755 4.296 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.756 5.712 4.691 1.00 0.00 H new ATOM 309 N LYS A 49 0.291 6.954 0.095 1.00 0.00 N ATOM 310 CA LYS A 49 0.371 7.573 -1.257 1.00 0.00 C ATOM 311 C LYS A 49 -0.414 6.706 -2.232 1.00 0.00 C ATOM 312 O LYS A 49 -1.096 7.194 -3.111 1.00 0.00 O ATOM 313 CB LYS A 49 1.831 7.645 -1.706 1.00 0.00 C ATOM 314 CG LYS A 49 2.576 8.687 -0.869 1.00 0.00 C ATOM 315 CD LYS A 49 4.011 8.218 -0.624 1.00 0.00 C ATOM 316 CE LYS A 49 4.824 9.361 -0.011 1.00 0.00 C ATOM 317 NZ LYS A 49 6.273 9.016 -0.051 1.00 0.00 N ATOM 0 H LYS A 49 1.186 6.806 0.562 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.043 8.581 -1.229 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.304 6.669 -1.595 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.884 7.907 -2.763 1.00 0.00 H new ATOM 0 HG2 LYS A 49 2.580 9.647 -1.385 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.065 8.838 0.082 1.00 0.00 H new ATOM 0 HD2 LYS A 49 4.014 7.356 0.044 1.00 0.00 H new ATOM 0 HD3 LYS A 49 4.465 7.897 -1.561 1.00 0.00 H new ATOM 0 HE2 LYS A 49 4.644 10.285 -0.560 1.00 0.00 H new ATOM 0 HE3 LYS A 49 4.509 9.535 1.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.826 9.792 0.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 6.437 8.144 0.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 6.568 8.871 -1.038 1.00 0.00 H new ATOM 331 N HIS A 50 -0.326 5.417 -2.073 1.00 0.00 N ATOM 332 CA HIS A 50 -1.066 4.501 -2.977 1.00 0.00 C ATOM 333 C HIS A 50 -2.554 4.861 -2.954 1.00 0.00 C ATOM 334 O HIS A 50 -3.203 4.916 -3.980 1.00 0.00 O ATOM 335 CB HIS A 50 -0.879 3.060 -2.497 1.00 0.00 C ATOM 336 CG HIS A 50 -2.078 2.243 -2.889 1.00 0.00 C ATOM 337 ND1 HIS A 50 -2.954 2.649 -3.883 1.00 0.00 N ATOM 338 CD2 HIS A 50 -2.569 1.048 -2.425 1.00 0.00 C ATOM 339 CE1 HIS A 50 -3.916 1.718 -3.981 1.00 0.00 C ATOM 340 NE2 HIS A 50 -3.730 0.719 -3.116 1.00 0.00 N ATOM 0 H HIS A 50 0.230 4.957 -1.352 1.00 0.00 H new ATOM 0 HA HIS A 50 -0.685 4.598 -3.994 1.00 0.00 H new ATOM 0 HB2 HIS A 50 0.024 2.634 -2.934 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.749 3.040 -1.415 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.122 0.454 -1.642 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.741 1.771 -4.676 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -4.314 -0.108 -2.989 1.00 0.00 H new ATOM 348 N LEU A 51 -3.103 5.109 -1.795 1.00 0.00 N ATOM 349 CA LEU A 51 -4.548 5.467 -1.729 1.00 0.00 C ATOM 350 C LEU A 51 -4.732 6.892 -2.249 1.00 0.00 C ATOM 351 O LEU A 51 -5.739 7.221 -2.843 1.00 0.00 O ATOM 352 CB LEU A 51 -5.046 5.378 -0.285 1.00 0.00 C ATOM 353 CG LEU A 51 -4.036 4.608 0.568 1.00 0.00 C ATOM 354 CD1 LEU A 51 -4.492 4.617 2.028 1.00 0.00 C ATOM 355 CD2 LEU A 51 -3.947 3.162 0.072 1.00 0.00 C ATOM 0 H LEU A 51 -2.618 5.079 -0.898 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.122 4.772 -2.342 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.190 6.379 0.121 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.015 4.880 -0.255 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.057 5.081 0.489 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.773 4.069 2.637 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.558 5.646 2.382 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.470 4.143 2.107 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.228 2.613 0.679 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.926 2.689 0.152 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.624 3.154 -0.969 1.00 0.00 H new ATOM 367 N ARG A 52 -3.760 7.737 -2.042 1.00 0.00 N ATOM 368 CA ARG A 52 -3.874 9.136 -2.538 1.00 0.00 C ATOM 369 C ARG A 52 -3.599 9.144 -4.040 1.00 0.00 C ATOM 370 O ARG A 52 -4.135 9.946 -4.780 1.00 0.00 O ATOM 371 CB ARG A 52 -2.848 10.017 -1.825 1.00 0.00 C ATOM 372 CG ARG A 52 -3.549 10.850 -0.751 1.00 0.00 C ATOM 373 CD ARG A 52 -4.434 11.903 -1.420 1.00 0.00 C ATOM 374 NE ARG A 52 -5.861 11.481 -1.333 1.00 0.00 N ATOM 375 CZ ARG A 52 -6.524 11.648 -0.222 1.00 0.00 C ATOM 376 NH1 ARG A 52 -5.939 12.187 0.812 1.00 0.00 N ATOM 377 NH2 ARG A 52 -7.774 11.279 -0.146 1.00 0.00 N ATOM 0 H ARG A 52 -2.893 7.519 -1.551 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.874 9.522 -2.340 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -2.074 9.398 -1.372 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.354 10.672 -2.543 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.152 10.205 -0.112 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -2.811 11.333 -0.111 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -4.299 12.869 -0.934 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -4.144 12.028 -2.463 1.00 0.00 H new ATOM 0 HE ARG A 52 -6.319 11.062 -2.142 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -4.963 12.478 0.752 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -6.457 12.318 1.681 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -8.232 10.860 -0.955 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -8.292 11.410 0.723 1.00 0.00 H new ATOM 391 N THR A 53 -2.768 8.248 -4.494 1.00 0.00 N ATOM 392 CA THR A 53 -2.450 8.183 -5.947 1.00 0.00 C ATOM 393 C THR A 53 -3.524 7.357 -6.659 1.00 0.00 C ATOM 394 O THR A 53 -3.642 7.381 -7.868 1.00 0.00 O ATOM 395 CB THR A 53 -1.079 7.525 -6.138 1.00 0.00 C ATOM 396 OG1 THR A 53 -0.461 8.055 -7.303 1.00 0.00 O ATOM 397 CG2 THR A 53 -1.251 6.013 -6.294 1.00 0.00 C ATOM 0 H THR A 53 -2.293 7.554 -3.917 1.00 0.00 H new ATOM 0 HA THR A 53 -2.427 9.189 -6.367 1.00 0.00 H new ATOM 0 HB THR A 53 -0.455 7.728 -5.268 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.417 7.637 -7.427 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.275 5.548 -6.430 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.726 5.607 -5.401 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.876 5.806 -7.163 1.00 0.00 H new ATOM 405 N HIS A 54 -4.309 6.626 -5.915 1.00 0.00 N ATOM 406 CA HIS A 54 -5.378 5.797 -6.541 1.00 0.00 C ATOM 407 C HIS A 54 -5.949 6.533 -7.755 1.00 0.00 C ATOM 408 O HIS A 54 -6.902 7.279 -7.649 1.00 0.00 O ATOM 409 CB HIS A 54 -6.495 5.553 -5.522 1.00 0.00 C ATOM 410 CG HIS A 54 -6.664 4.075 -5.296 1.00 0.00 C ATOM 411 ND1 HIS A 54 -6.693 3.166 -6.341 1.00 0.00 N ATOM 412 CD2 HIS A 54 -6.823 3.334 -4.150 1.00 0.00 C ATOM 413 CE1 HIS A 54 -6.866 1.942 -5.810 1.00 0.00 C ATOM 414 NE2 HIS A 54 -6.951 1.988 -4.478 1.00 0.00 N ATOM 0 H HIS A 54 -4.256 6.567 -4.898 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.959 4.842 -6.859 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -6.256 6.049 -4.581 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -7.429 5.984 -5.882 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -6.600 3.385 -7.333 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -6.845 3.735 -3.148 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -6.929 1.033 -6.390 1.00 0.00 H new ATOM 422 N GLY A 55 -5.374 6.331 -8.909 1.00 0.00 N ATOM 423 CA GLY A 55 -5.885 7.019 -10.127 1.00 0.00 C ATOM 424 C GLY A 55 -6.293 5.979 -11.170 1.00 0.00 C ATOM 425 O GLY A 55 -7.450 5.590 -11.170 1.00 0.00 O ATOM 426 OXT GLY A 55 -5.443 5.586 -11.952 1.00 0.00 O ATOM 0 H GLY A 55 -4.572 5.719 -9.060 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -6.739 7.647 -9.871 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -5.117 7.676 -10.535 1.00 0.00 H new TER 430 GLY A 55 HETATM 431 ZN ZN A 84 -5.683 0.549 -3.729 1.00 0.00 ZN