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 Set 1.1: A 39 GLN : amide:sc= -8.42! C(o=-28!,f=-33!) USER MOD Set 1.2: A 50 HIS : +bothHN:sc= -18.1! C(o=-28!,f=-44!) USER MOD Set 1.3: A 54 HIS : no HD1:sc= -1.24 K(o=-28,f=-29) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0242 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -120:sc= -0.291 USER MOD Single : A 45 SER OG : rot 180:sc= -0.446 USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot -7:sc= -2.28! 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 4.650 -13.201 2.980 1.00 0.00 N ATOM 2 CA GLU A 29 3.910 -12.013 2.469 1.00 0.00 C ATOM 3 C GLU A 29 3.999 -10.880 3.493 1.00 0.00 C ATOM 4 O GLU A 29 3.850 -11.091 4.679 1.00 0.00 O ATOM 5 CB GLU A 29 2.442 -12.383 2.246 1.00 0.00 C ATOM 6 CG GLU A 29 1.682 -11.161 1.726 1.00 0.00 C ATOM 7 CD GLU A 29 0.373 -11.614 1.076 1.00 0.00 C ATOM 8 OE1 GLU A 29 0.121 -12.807 1.068 1.00 0.00 O ATOM 9 OE2 GLU A 29 -0.354 -10.760 0.597 1.00 0.00 O ATOM 0 HA GLU A 29 4.350 -11.688 1.526 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.367 -13.203 1.531 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.998 -12.731 3.178 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.475 -10.473 2.545 1.00 0.00 H new ATOM 0 HG3 GLU A 29 2.292 -10.621 1.002 1.00 0.00 H new ATOM 18 N LYS A 30 4.240 -9.678 3.043 1.00 0.00 N ATOM 19 CA LYS A 30 4.337 -8.532 3.992 1.00 0.00 C ATOM 20 C LYS A 30 2.939 -8.183 4.514 1.00 0.00 C ATOM 21 O LYS A 30 2.087 -7.741 3.769 1.00 0.00 O ATOM 22 CB LYS A 30 4.926 -7.320 3.266 1.00 0.00 C ATOM 23 CG LYS A 30 6.420 -7.546 3.025 1.00 0.00 C ATOM 24 CD LYS A 30 6.616 -8.291 1.702 1.00 0.00 C ATOM 25 CE LYS A 30 8.110 -8.390 1.390 1.00 0.00 C ATOM 26 NZ LYS A 30 8.639 -9.687 1.898 1.00 0.00 N ATOM 0 H LYS A 30 4.374 -9.440 2.060 1.00 0.00 H new ATOM 0 HA LYS A 30 4.980 -8.805 4.828 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.413 -7.167 2.317 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.775 -6.418 3.859 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.944 -6.590 2.998 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.849 -8.121 3.846 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.180 -9.288 1.765 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.099 -7.768 0.897 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.274 -8.314 0.315 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.645 -7.561 1.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.655 -9.755 1.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.496 -9.741 2.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.136 -10.472 1.436 1.00 0.00 H new ATOM 40 N PRO A 31 2.706 -8.378 5.787 1.00 0.00 N ATOM 41 CA PRO A 31 1.388 -8.076 6.418 1.00 0.00 C ATOM 42 C PRO A 31 0.881 -6.675 6.062 1.00 0.00 C ATOM 43 O PRO A 31 -0.128 -6.223 6.568 1.00 0.00 O ATOM 44 CB PRO A 31 1.667 -8.175 7.918 1.00 0.00 C ATOM 45 CG PRO A 31 2.851 -9.074 8.045 1.00 0.00 C ATOM 46 CD PRO A 31 3.671 -8.906 6.764 1.00 0.00 C ATOM 0 HA PRO A 31 0.612 -8.760 6.074 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.872 -7.193 8.345 1.00 0.00 H new ATOM 0 HB3 PRO A 31 0.807 -8.581 8.451 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.444 -8.811 8.921 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.538 -10.110 8.171 1.00 0.00 H new ATOM 0 HD2 PRO A 31 4.505 -8.220 6.912 1.00 0.00 H new ATOM 0 HD3 PRO A 31 4.094 -9.855 6.434 1.00 0.00 H new ATOM 54 N PHE A 32 1.573 -5.984 5.200 1.00 0.00 N ATOM 55 CA PHE A 32 1.130 -4.613 4.818 1.00 0.00 C ATOM 56 C PHE A 32 0.633 -4.617 3.371 1.00 0.00 C ATOM 57 O PHE A 32 1.252 -4.053 2.490 1.00 0.00 O ATOM 58 CB PHE A 32 2.307 -3.643 4.951 1.00 0.00 C ATOM 59 CG PHE A 32 2.241 -2.955 6.293 1.00 0.00 C ATOM 60 CD1 PHE A 32 2.578 -3.658 7.456 1.00 0.00 C ATOM 61 CD2 PHE A 32 1.843 -1.616 6.374 1.00 0.00 C ATOM 62 CE1 PHE A 32 2.517 -3.020 8.701 1.00 0.00 C ATOM 63 CE2 PHE A 32 1.783 -0.978 7.618 1.00 0.00 C ATOM 64 CZ PHE A 32 2.120 -1.680 8.782 1.00 0.00 C ATOM 0 H PHE A 32 2.426 -6.308 4.743 1.00 0.00 H new ATOM 0 HA PHE A 32 0.320 -4.298 5.476 1.00 0.00 H new ATOM 0 HB2 PHE A 32 3.249 -4.182 4.852 1.00 0.00 H new ATOM 0 HB3 PHE A 32 2.276 -2.905 4.150 1.00 0.00 H new ATOM 0 HD1 PHE A 32 2.885 -4.692 7.393 1.00 0.00 H new ATOM 0 HD2 PHE A 32 1.582 -1.075 5.476 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.776 -3.562 9.599 1.00 0.00 H new ATOM 0 HE2 PHE A 32 1.477 0.056 7.680 1.00 0.00 H new ATOM 0 HZ PHE A 32 2.074 -1.188 9.742 1.00 0.00 H new ATOM 74 N SER A 33 -0.482 -5.247 3.118 1.00 0.00 N ATOM 75 CA SER A 33 -1.019 -5.283 1.729 1.00 0.00 C ATOM 76 C SER A 33 -2.223 -4.345 1.628 1.00 0.00 C ATOM 77 O SER A 33 -2.842 -4.009 2.617 1.00 0.00 O ATOM 78 CB SER A 33 -1.452 -6.710 1.388 1.00 0.00 C ATOM 79 OG SER A 33 -1.383 -7.515 2.557 1.00 0.00 O ATOM 0 H SER A 33 -1.044 -5.738 3.813 1.00 0.00 H new ATOM 0 HA SER A 33 -0.247 -4.962 1.029 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.468 -6.709 0.993 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.808 -7.122 0.611 1.00 0.00 H new ATOM 0 HG SER A 33 -1.662 -8.429 2.341 1.00 0.00 H new ATOM 85 N CYS A 34 -2.560 -3.916 0.442 1.00 0.00 N ATOM 86 CA CYS A 34 -3.726 -2.999 0.293 1.00 0.00 C ATOM 87 C CYS A 34 -5.025 -3.781 0.502 1.00 0.00 C ATOM 88 O CYS A 34 -5.011 -4.967 0.765 1.00 0.00 O ATOM 89 CB CYS A 34 -3.721 -2.386 -1.109 1.00 0.00 C ATOM 90 SG CYS A 34 -5.109 -1.235 -1.262 1.00 0.00 S ATOM 0 H CYS A 34 -2.082 -4.159 -0.425 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.657 -2.205 1.037 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.780 -1.865 -1.288 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.799 -3.170 -1.862 1.00 0.00 H new ATOM 95 N SER A 35 -6.148 -3.124 0.388 1.00 0.00 N ATOM 96 CA SER A 35 -7.447 -3.829 0.581 1.00 0.00 C ATOM 97 C SER A 35 -7.929 -4.391 -0.758 1.00 0.00 C ATOM 98 O SER A 35 -8.309 -5.540 -0.858 1.00 0.00 O ATOM 99 CB SER A 35 -8.485 -2.847 1.125 1.00 0.00 C ATOM 100 OG SER A 35 -8.763 -3.160 2.483 1.00 0.00 O ATOM 0 H SER A 35 -6.221 -2.130 0.170 1.00 0.00 H new ATOM 0 HA SER A 35 -7.313 -4.646 1.290 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.113 -1.826 1.044 1.00 0.00 H new ATOM 0 HB3 SER A 35 -9.399 -2.901 0.533 1.00 0.00 H new ATOM 0 HG SER A 35 -9.427 -2.531 2.834 1.00 0.00 H new ATOM 106 N LEU A 36 -7.919 -3.589 -1.789 1.00 0.00 N ATOM 107 CA LEU A 36 -8.381 -4.082 -3.117 1.00 0.00 C ATOM 108 C LEU A 36 -7.309 -3.796 -4.173 1.00 0.00 C ATOM 109 O LEU A 36 -7.292 -2.747 -4.783 1.00 0.00 O ATOM 110 CB LEU A 36 -9.678 -3.363 -3.499 1.00 0.00 C ATOM 111 CG LEU A 36 -10.092 -3.774 -4.913 1.00 0.00 C ATOM 112 CD1 LEU A 36 -10.361 -5.279 -4.951 1.00 0.00 C ATOM 113 CD2 LEU A 36 -11.364 -3.020 -5.308 1.00 0.00 C ATOM 0 H LEU A 36 -7.612 -2.617 -1.768 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.558 -5.156 -3.065 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.467 -3.613 -2.790 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.536 -2.283 -3.450 1.00 0.00 H new ATOM 0 HG LEU A 36 -9.291 -3.532 -5.611 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -10.656 -5.571 -5.959 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -9.457 -5.818 -4.667 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -11.162 -5.523 -4.254 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -11.661 -3.311 -6.315 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -12.164 -3.264 -4.609 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -11.174 -1.947 -5.281 1.00 0.00 H new ATOM 125 N CYS A 37 -6.421 -4.730 -4.392 1.00 0.00 N ATOM 126 CA CYS A 37 -5.345 -4.533 -5.409 1.00 0.00 C ATOM 127 C CYS A 37 -4.100 -5.318 -4.982 1.00 0.00 C ATOM 128 O CYS A 37 -3.699 -5.278 -3.836 1.00 0.00 O ATOM 129 CB CYS A 37 -4.990 -3.048 -5.520 1.00 0.00 C ATOM 130 SG CYS A 37 -5.010 -2.293 -3.876 1.00 0.00 S ATOM 0 H CYS A 37 -6.395 -5.627 -3.907 1.00 0.00 H new ATOM 0 HA CYS A 37 -5.698 -4.889 -6.377 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.005 -2.932 -5.972 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.702 -2.542 -6.172 1.00 0.00 H new ATOM 135 N PRO A 38 -3.493 -6.026 -5.898 1.00 0.00 N ATOM 136 CA PRO A 38 -2.274 -6.835 -5.614 1.00 0.00 C ATOM 137 C PRO A 38 -1.024 -5.965 -5.449 1.00 0.00 C ATOM 138 O PRO A 38 -0.194 -5.883 -6.333 1.00 0.00 O ATOM 139 CB PRO A 38 -2.139 -7.733 -6.843 1.00 0.00 C ATOM 140 CG PRO A 38 -2.811 -6.989 -7.951 1.00 0.00 C ATOM 141 CD PRO A 38 -3.905 -6.134 -7.308 1.00 0.00 C ATOM 0 HA PRO A 38 -2.365 -7.387 -4.678 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.092 -7.925 -7.077 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.611 -8.701 -6.676 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.096 -6.364 -8.486 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -3.237 -7.680 -8.678 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.974 -5.154 -7.780 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.885 -6.603 -7.402 1.00 0.00 H new ATOM 149 N GLN A 39 -0.879 -5.319 -4.323 1.00 0.00 N ATOM 150 CA GLN A 39 0.320 -4.461 -4.110 1.00 0.00 C ATOM 151 C GLN A 39 0.644 -4.401 -2.615 1.00 0.00 C ATOM 152 O GLN A 39 -0.238 -4.368 -1.780 1.00 0.00 O ATOM 153 CB GLN A 39 0.039 -3.049 -4.630 1.00 0.00 C ATOM 154 CG GLN A 39 -1.027 -2.384 -3.757 1.00 0.00 C ATOM 155 CD GLN A 39 -1.338 -0.989 -4.303 1.00 0.00 C ATOM 156 OE1 GLN A 39 -2.444 -0.723 -4.729 1.00 0.00 O ATOM 157 NE2 GLN A 39 -0.400 -0.080 -4.308 1.00 0.00 N ATOM 0 H GLN A 39 -1.537 -5.349 -3.544 1.00 0.00 H new ATOM 0 HA GLN A 39 1.168 -4.882 -4.649 1.00 0.00 H new ATOM 0 HB2 GLN A 39 0.954 -2.457 -4.618 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -0.299 -3.092 -5.665 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.932 -2.991 -3.744 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.676 -2.313 -2.727 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.529 -0.304 -3.950 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.596 0.853 -4.670 1.00 0.00 H new ATOM 166 N ARG A 40 1.904 -4.389 -2.273 1.00 0.00 N ATOM 167 CA ARG A 40 2.284 -4.333 -0.834 1.00 0.00 C ATOM 168 C ARG A 40 3.159 -3.104 -0.585 1.00 0.00 C ATOM 169 O ARG A 40 3.876 -2.655 -1.457 1.00 0.00 O ATOM 170 CB ARG A 40 3.062 -5.597 -0.458 1.00 0.00 C ATOM 171 CG ARG A 40 2.850 -6.672 -1.528 1.00 0.00 C ATOM 172 CD ARG A 40 3.893 -6.501 -2.636 1.00 0.00 C ATOM 173 NE ARG A 40 5.241 -6.854 -2.107 1.00 0.00 N ATOM 174 CZ ARG A 40 6.240 -6.023 -2.244 1.00 0.00 C ATOM 175 NH1 ARG A 40 6.065 -4.879 -2.850 1.00 0.00 N ATOM 176 NH2 ARG A 40 7.417 -6.336 -1.775 1.00 0.00 N ATOM 0 H ARG A 40 2.685 -4.416 -2.928 1.00 0.00 H new ATOM 0 HA ARG A 40 1.383 -4.268 -0.225 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.124 -5.368 -0.365 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.729 -5.965 0.512 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.934 -7.664 -1.084 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.846 -6.593 -1.944 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.645 -7.138 -3.485 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.890 -5.473 -2.998 1.00 0.00 H new ATOM 0 HE ARG A 40 5.384 -7.748 -1.636 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.146 -4.632 -3.218 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.847 -4.233 -2.955 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.557 -7.229 -1.302 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.197 -5.688 -1.882 1.00 0.00 H new ATOM 190 N SER A 41 3.107 -2.555 0.598 1.00 0.00 N ATOM 191 CA SER A 41 3.937 -1.355 0.899 1.00 0.00 C ATOM 192 C SER A 41 4.781 -1.618 2.148 1.00 0.00 C ATOM 193 O SER A 41 4.825 -2.720 2.660 1.00 0.00 O ATOM 194 CB SER A 41 3.025 -0.154 1.146 1.00 0.00 C ATOM 195 OG SER A 41 2.037 -0.504 2.107 1.00 0.00 O ATOM 0 H SER A 41 2.526 -2.886 1.368 1.00 0.00 H new ATOM 0 HA SER A 41 4.593 -1.147 0.054 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.610 0.694 1.501 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.550 0.154 0.215 1.00 0.00 H new ATOM 0 HG SER A 41 1.146 -0.405 1.711 1.00 0.00 H new ATOM 201 N ARG A 42 5.452 -0.616 2.644 1.00 0.00 N ATOM 202 CA ARG A 42 6.292 -0.807 3.860 1.00 0.00 C ATOM 203 C ARG A 42 5.758 0.072 4.991 1.00 0.00 C ATOM 204 O ARG A 42 5.380 -0.409 6.041 1.00 0.00 O ATOM 205 CB ARG A 42 7.738 -0.416 3.548 1.00 0.00 C ATOM 206 CG ARG A 42 8.357 -1.452 2.607 1.00 0.00 C ATOM 207 CD ARG A 42 9.567 -2.098 3.283 1.00 0.00 C ATOM 208 NE ARG A 42 10.396 -2.793 2.258 1.00 0.00 N ATOM 209 CZ ARG A 42 11.180 -3.775 2.609 1.00 0.00 C ATOM 210 NH1 ARG A 42 11.240 -4.147 3.859 1.00 0.00 N ATOM 211 NH2 ARG A 42 11.904 -4.384 1.712 1.00 0.00 N ATOM 0 H ARG A 42 5.455 0.329 2.259 1.00 0.00 H new ATOM 0 HA ARG A 42 6.257 -1.853 4.165 1.00 0.00 H new ATOM 0 HB2 ARG A 42 7.767 0.572 3.088 1.00 0.00 H new ATOM 0 HB3 ARG A 42 8.316 -0.356 4.470 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.620 -2.214 2.352 1.00 0.00 H new ATOM 0 HG3 ARG A 42 8.659 -0.976 1.674 1.00 0.00 H new ATOM 0 HD2 ARG A 42 10.161 -1.339 3.793 1.00 0.00 H new ATOM 0 HD3 ARG A 42 9.237 -2.808 4.042 1.00 0.00 H new ATOM 0 HE ARG A 42 10.350 -2.501 1.282 1.00 0.00 H new ATOM 0 HH11 ARG A 42 10.674 -3.670 4.561 1.00 0.00 H new ATOM 0 HH12 ARG A 42 11.853 -4.915 4.134 1.00 0.00 H new ATOM 0 HH21 ARG A 42 11.858 -4.093 0.736 1.00 0.00 H new ATOM 0 HH22 ARG A 42 12.517 -5.152 1.987 1.00 0.00 H new ATOM 225 N ASP A 43 5.722 1.360 4.784 1.00 0.00 N ATOM 226 CA ASP A 43 5.212 2.272 5.847 1.00 0.00 C ATOM 227 C ASP A 43 3.902 2.913 5.382 1.00 0.00 C ATOM 228 O ASP A 43 3.579 2.903 4.210 1.00 0.00 O ATOM 229 CB ASP A 43 6.246 3.366 6.117 1.00 0.00 C ATOM 230 CG ASP A 43 6.169 3.791 7.585 1.00 0.00 C ATOM 231 OD1 ASP A 43 5.077 4.092 8.037 1.00 0.00 O ATOM 232 OD2 ASP A 43 7.203 3.807 8.231 1.00 0.00 O ATOM 0 H ASP A 43 6.024 1.820 3.925 1.00 0.00 H new ATOM 0 HA ASP A 43 5.035 1.704 6.761 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.246 3.001 5.885 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.062 4.223 5.469 1.00 0.00 H new ATOM 237 N PHE A 44 3.148 3.471 6.288 1.00 0.00 N ATOM 238 CA PHE A 44 1.862 4.111 5.893 1.00 0.00 C ATOM 239 C PHE A 44 2.146 5.272 4.937 1.00 0.00 C ATOM 240 O PHE A 44 1.369 5.560 4.048 1.00 0.00 O ATOM 241 CB PHE A 44 1.148 4.640 7.139 1.00 0.00 C ATOM 242 CG PHE A 44 -0.321 4.819 6.837 1.00 0.00 C ATOM 243 CD1 PHE A 44 -1.165 3.704 6.766 1.00 0.00 C ATOM 244 CD2 PHE A 44 -0.840 6.103 6.626 1.00 0.00 C ATOM 245 CE1 PHE A 44 -2.526 3.872 6.486 1.00 0.00 C ATOM 246 CE2 PHE A 44 -2.201 6.271 6.345 1.00 0.00 C ATOM 247 CZ PHE A 44 -3.044 5.155 6.276 1.00 0.00 C ATOM 0 H PHE A 44 3.366 3.512 7.284 1.00 0.00 H new ATOM 0 HA PHE A 44 1.228 3.376 5.398 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.278 3.945 7.969 1.00 0.00 H new ATOM 0 HB3 PHE A 44 1.586 5.590 7.447 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.766 2.714 6.927 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -0.190 6.964 6.680 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -3.176 3.012 6.432 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.601 7.261 6.181 1.00 0.00 H new ATOM 0 HZ PHE A 44 -4.094 5.284 6.061 1.00 0.00 H new ATOM 257 N SER A 45 3.255 5.939 5.111 1.00 0.00 N ATOM 258 CA SER A 45 3.588 7.077 4.211 1.00 0.00 C ATOM 259 C SER A 45 3.521 6.611 2.756 1.00 0.00 C ATOM 260 O SER A 45 2.965 7.276 1.905 1.00 0.00 O ATOM 261 CB SER A 45 4.999 7.578 4.521 1.00 0.00 C ATOM 262 OG SER A 45 5.830 6.470 4.843 1.00 0.00 O ATOM 0 H SER A 45 3.944 5.744 5.838 1.00 0.00 H new ATOM 0 HA SER A 45 2.874 7.885 4.368 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.404 8.114 3.663 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.973 8.282 5.353 1.00 0.00 H new ATOM 0 HG SER A 45 6.736 6.787 5.041 1.00 0.00 H new ATOM 268 N ALA A 46 4.083 5.470 2.464 1.00 0.00 N ATOM 269 CA ALA A 46 4.050 4.959 1.065 1.00 0.00 C ATOM 270 C ALA A 46 2.678 4.343 0.781 1.00 0.00 C ATOM 271 O ALA A 46 2.105 4.542 -0.272 1.00 0.00 O ATOM 272 CB ALA A 46 5.134 3.894 0.888 1.00 0.00 C ATOM 0 H ALA A 46 4.564 4.870 3.134 1.00 0.00 H new ATOM 0 HA ALA A 46 4.230 5.780 0.372 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.112 3.519 -0.135 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.111 4.332 1.093 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.953 3.072 1.580 1.00 0.00 H new ATOM 278 N MET A 47 2.148 3.599 1.712 1.00 0.00 N ATOM 279 CA MET A 47 0.813 2.974 1.493 1.00 0.00 C ATOM 280 C MET A 47 -0.222 4.067 1.225 1.00 0.00 C ATOM 281 O MET A 47 -1.213 3.849 0.558 1.00 0.00 O ATOM 282 CB MET A 47 0.407 2.184 2.739 1.00 0.00 C ATOM 283 CG MET A 47 -0.835 1.346 2.430 1.00 0.00 C ATOM 284 SD MET A 47 -1.019 0.053 3.683 1.00 0.00 S ATOM 285 CE MET A 47 -2.810 -0.160 3.531 1.00 0.00 C ATOM 0 H MET A 47 2.580 3.397 2.613 1.00 0.00 H new ATOM 0 HA MET A 47 0.864 2.301 0.637 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.226 1.537 3.055 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.202 2.866 3.564 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.721 1.981 2.415 1.00 0.00 H new ATOM 0 HG3 MET A 47 -0.747 0.898 1.440 1.00 0.00 H new ATOM 0 HE1 MET A 47 -3.146 -0.927 4.229 1.00 0.00 H new ATOM 0 HE2 MET A 47 -3.309 0.782 3.760 1.00 0.00 H new ATOM 0 HE3 MET A 47 -3.055 -0.463 2.513 1.00 0.00 H new ATOM 295 N THR A 48 0.002 5.247 1.739 1.00 0.00 N ATOM 296 CA THR A 48 -0.968 6.352 1.512 1.00 0.00 C ATOM 297 C THR A 48 -0.942 6.758 0.038 1.00 0.00 C ATOM 298 O THR A 48 -1.965 6.836 -0.613 1.00 0.00 O ATOM 299 CB THR A 48 -0.586 7.557 2.372 1.00 0.00 C ATOM 300 OG1 THR A 48 0.819 7.757 2.305 1.00 0.00 O ATOM 301 CG2 THR A 48 -1.002 7.304 3.822 1.00 0.00 C ATOM 0 H THR A 48 0.814 5.491 2.305 1.00 0.00 H new ATOM 0 HA THR A 48 -1.968 6.014 1.783 1.00 0.00 H new ATOM 0 HB THR A 48 -1.097 8.446 2.002 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.232 7.017 1.812 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.729 8.164 4.434 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.080 7.152 3.870 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.493 6.416 4.197 1.00 0.00 H new ATOM 309 N LYS A 49 0.222 7.010 -0.497 1.00 0.00 N ATOM 310 CA LYS A 49 0.307 7.403 -1.931 1.00 0.00 C ATOM 311 C LYS A 49 -0.434 6.362 -2.763 1.00 0.00 C ATOM 312 O LYS A 49 -1.112 6.679 -3.719 1.00 0.00 O ATOM 313 CB LYS A 49 1.774 7.448 -2.365 1.00 0.00 C ATOM 314 CG LYS A 49 2.460 8.656 -1.725 1.00 0.00 C ATOM 315 CD LYS A 49 3.289 9.392 -2.781 1.00 0.00 C ATOM 316 CE LYS A 49 2.357 10.179 -3.703 1.00 0.00 C ATOM 317 NZ LYS A 49 3.105 11.315 -4.312 1.00 0.00 N ATOM 0 H LYS A 49 1.114 6.961 -0.005 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.139 8.387 -2.074 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.280 6.530 -2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.841 7.512 -3.451 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.714 9.328 -1.300 1.00 0.00 H new ATOM 0 HG3 LYS A 49 3.101 8.331 -0.905 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.996 10.067 -2.298 1.00 0.00 H new ATOM 0 HD3 LYS A 49 3.875 8.679 -3.361 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.965 9.527 -4.484 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.502 10.553 -3.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.472 11.851 -4.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 3.459 11.941 -3.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 3.907 10.947 -4.862 1.00 0.00 H new ATOM 331 N HIS A 50 -0.310 5.120 -2.395 1.00 0.00 N ATOM 332 CA HIS A 50 -1.006 4.047 -3.149 1.00 0.00 C ATOM 333 C HIS A 50 -2.504 4.352 -3.195 1.00 0.00 C ATOM 334 O HIS A 50 -3.142 4.219 -4.221 1.00 0.00 O ATOM 335 CB HIS A 50 -0.777 2.707 -2.446 1.00 0.00 C ATOM 336 CG HIS A 50 -1.953 1.805 -2.698 1.00 0.00 C ATOM 337 ND1 HIS A 50 -2.841 2.027 -3.739 1.00 0.00 N ATOM 338 CD2 HIS A 50 -2.409 0.685 -2.050 1.00 0.00 C ATOM 339 CE1 HIS A 50 -3.779 1.067 -3.683 1.00 0.00 C ATOM 340 NE2 HIS A 50 -3.563 0.220 -2.674 1.00 0.00 N ATOM 0 H HIS A 50 0.246 4.802 -1.601 1.00 0.00 H new ATOM 0 HA HIS A 50 -0.615 3.997 -4.165 1.00 0.00 H new ATOM 0 HB2 HIS A 50 0.138 2.242 -2.814 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.647 2.863 -1.375 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -2.791 2.782 -4.423 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -1.943 0.233 -1.187 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.608 0.990 -4.371 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -4.123 -0.593 -2.416 1.00 0.00 H new ATOM 348 N LEU A 51 -3.076 4.762 -2.097 1.00 0.00 N ATOM 349 CA LEU A 51 -4.532 5.072 -2.099 1.00 0.00 C ATOM 350 C LEU A 51 -4.764 6.353 -2.899 1.00 0.00 C ATOM 351 O LEU A 51 -5.738 6.484 -3.614 1.00 0.00 O ATOM 352 CB LEU A 51 -5.027 5.258 -0.665 1.00 0.00 C ATOM 353 CG LEU A 51 -4.041 4.609 0.308 1.00 0.00 C ATOM 354 CD1 LEU A 51 -4.538 4.792 1.743 1.00 0.00 C ATOM 355 CD2 LEU A 51 -3.928 3.114 -0.003 1.00 0.00 C ATOM 0 H LEU A 51 -2.601 4.895 -1.204 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.082 4.249 -2.555 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.130 6.320 -0.440 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.014 4.811 -0.550 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.064 5.081 0.200 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.834 4.329 2.434 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.620 5.856 1.967 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.516 4.322 1.852 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.226 2.650 0.690 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.906 2.645 0.104 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.572 2.981 -1.024 1.00 0.00 H new ATOM 367 N ARG A 52 -3.866 7.294 -2.797 1.00 0.00 N ATOM 368 CA ARG A 52 -4.027 8.560 -3.564 1.00 0.00 C ATOM 369 C ARG A 52 -3.667 8.294 -5.027 1.00 0.00 C ATOM 370 O ARG A 52 -4.095 8.995 -5.923 1.00 0.00 O ATOM 371 CB ARG A 52 -3.094 9.629 -2.992 1.00 0.00 C ATOM 372 CG ARG A 52 -3.533 9.982 -1.570 1.00 0.00 C ATOM 373 CD ARG A 52 -4.380 11.255 -1.598 1.00 0.00 C ATOM 374 NE ARG A 52 -3.488 12.442 -1.716 1.00 0.00 N ATOM 375 CZ ARG A 52 -4.000 13.625 -1.922 1.00 0.00 C ATOM 376 NH1 ARG A 52 -5.293 13.766 -2.027 1.00 0.00 N ATOM 377 NH2 ARG A 52 -3.219 14.665 -2.027 1.00 0.00 N ATOM 0 H ARG A 52 -3.029 7.241 -2.216 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.056 8.911 -3.491 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -2.067 9.265 -2.987 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -3.114 10.519 -3.621 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.106 9.160 -1.141 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -2.660 10.128 -0.934 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -5.075 11.224 -2.437 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -4.979 11.326 -0.690 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.477 12.331 -1.636 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -5.903 12.952 -1.948 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -5.694 14.690 -2.188 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.208 14.554 -1.948 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -3.619 15.589 -2.188 1.00 0.00 H new ATOM 391 N THR A 53 -2.883 7.279 -5.271 1.00 0.00 N ATOM 392 CA THR A 53 -2.492 6.952 -6.670 1.00 0.00 C ATOM 393 C THR A 53 -3.445 5.890 -7.222 1.00 0.00 C ATOM 394 O THR A 53 -3.422 5.567 -8.393 1.00 0.00 O ATOM 395 CB THR A 53 -1.056 6.414 -6.687 1.00 0.00 C ATOM 396 OG1 THR A 53 -0.418 6.811 -7.893 1.00 0.00 O ATOM 397 CG2 THR A 53 -1.074 4.886 -6.597 1.00 0.00 C ATOM 0 H THR A 53 -2.496 6.661 -4.558 1.00 0.00 H new ATOM 0 HA THR A 53 -2.547 7.849 -7.287 1.00 0.00 H new ATOM 0 HB THR A 53 -0.510 6.817 -5.834 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.500 6.469 -7.905 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.051 4.509 -6.609 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.562 4.582 -5.671 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.622 4.478 -7.446 1.00 0.00 H new ATOM 405 N HIS A 54 -4.284 5.344 -6.383 1.00 0.00 N ATOM 406 CA HIS A 54 -5.242 4.302 -6.850 1.00 0.00 C ATOM 407 C HIS A 54 -5.657 4.599 -8.292 1.00 0.00 C ATOM 408 O HIS A 54 -5.551 3.758 -9.163 1.00 0.00 O ATOM 409 CB HIS A 54 -6.480 4.311 -5.949 1.00 0.00 C ATOM 410 CG HIS A 54 -6.657 2.955 -5.320 1.00 0.00 C ATOM 411 ND1 HIS A 54 -6.661 1.789 -6.069 1.00 0.00 N ATOM 412 CD2 HIS A 54 -6.843 2.565 -4.016 1.00 0.00 C ATOM 413 CE1 HIS A 54 -6.846 0.763 -5.219 1.00 0.00 C ATOM 414 NE2 HIS A 54 -6.961 1.180 -3.955 1.00 0.00 N ATOM 0 H HIS A 54 -4.347 5.576 -5.392 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.766 3.323 -6.805 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -6.373 5.071 -5.175 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -7.364 4.571 -6.531 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -6.890 3.232 -3.168 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -6.896 -0.273 -5.522 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -7.104 0.606 -3.124 1.00 0.00 H new ATOM 422 N GLY A 55 -6.129 5.787 -8.552 1.00 0.00 N ATOM 423 CA GLY A 55 -6.550 6.134 -9.939 1.00 0.00 C ATOM 424 C GLY A 55 -7.014 7.591 -9.985 1.00 0.00 C ATOM 425 O GLY A 55 -6.299 8.436 -9.472 1.00 0.00 O ATOM 426 OXT GLY A 55 -8.075 7.837 -10.533 1.00 0.00 O ATOM 0 H GLY A 55 -6.241 6.532 -7.865 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.720 5.984 -10.630 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -7.356 5.475 -10.261 1.00 0.00 H new TER 430 GLY A 55 HETATM 431 ZN ZN A 84 -5.504 -0.082 -3.255 1.00 0.00 ZN