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= -7.86! C(o=-25!,f=-31!) USER MOD Set 1.2: A 50 HIS : no HD1:sc= -14.8! C(o=-25!,f=-36!) USER MOD Set 1.3: A 54 HIS : no HD1:sc= -2.09 K(o=-25,f=-24) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0077 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0526 USER MOD Single : A 41 SER OG : rot -137:sc= -2.12! 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= -0.8 USER MOD Single : A 49 LYS NZ :NH3+ -153:sc= -0.463 (180deg=-1.61) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 29 7.225 -6.415 9.943 1.00 0.00 N ATOM 2 CA GLU A 29 6.314 -5.961 8.854 1.00 0.00 C ATOM 3 C GLU A 29 6.285 -7.012 7.742 1.00 0.00 C ATOM 4 O GLU A 29 7.258 -7.220 7.045 1.00 0.00 O ATOM 5 CB GLU A 29 6.818 -4.632 8.289 1.00 0.00 C ATOM 6 CG GLU A 29 6.601 -3.526 9.322 1.00 0.00 C ATOM 7 CD GLU A 29 7.822 -3.435 10.238 1.00 0.00 C ATOM 8 OE1 GLU A 29 8.479 -4.446 10.420 1.00 0.00 O ATOM 9 OE2 GLU A 29 8.082 -2.354 10.742 1.00 0.00 O ATOM 0 HA GLU A 29 5.308 -5.827 9.253 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.876 -4.709 8.039 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.289 -4.392 7.367 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.438 -2.572 8.820 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.707 -3.734 9.910 1.00 0.00 H new ATOM 18 N LYS A 30 5.174 -7.677 7.572 1.00 0.00 N ATOM 19 CA LYS A 30 5.080 -8.715 6.506 1.00 0.00 C ATOM 20 C LYS A 30 4.594 -8.069 5.207 1.00 0.00 C ATOM 21 O LYS A 30 3.907 -7.068 5.223 1.00 0.00 O ATOM 22 CB LYS A 30 4.090 -9.799 6.938 1.00 0.00 C ATOM 23 CG LYS A 30 2.941 -9.156 7.719 1.00 0.00 C ATOM 24 CD LYS A 30 1.775 -10.141 7.815 1.00 0.00 C ATOM 25 CE LYS A 30 1.215 -10.129 9.240 1.00 0.00 C ATOM 26 NZ LYS A 30 2.027 -11.034 10.100 1.00 0.00 N ATOM 0 H LYS A 30 4.327 -7.546 8.126 1.00 0.00 H new ATOM 0 HA LYS A 30 6.061 -9.161 6.345 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.702 -10.322 6.064 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.594 -10.542 7.556 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.278 -8.876 8.717 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.618 -8.241 7.223 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.995 -9.869 7.104 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.110 -11.145 7.552 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.233 -9.116 9.641 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.174 -10.451 9.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.647 -11.026 11.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.988 -12.001 9.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.014 -10.707 10.113 1.00 0.00 H new ATOM 40 N PRO A 31 4.946 -8.646 4.091 1.00 0.00 N ATOM 41 CA PRO A 31 4.542 -8.132 2.754 1.00 0.00 C ATOM 42 C PRO A 31 3.078 -7.684 2.726 1.00 0.00 C ATOM 43 O PRO A 31 2.191 -8.446 2.398 1.00 0.00 O ATOM 44 CB PRO A 31 4.753 -9.332 1.832 1.00 0.00 C ATOM 45 CG PRO A 31 5.827 -10.148 2.478 1.00 0.00 C ATOM 46 CD PRO A 31 5.774 -9.858 3.982 1.00 0.00 C ATOM 0 HA PRO A 31 5.116 -7.252 2.464 1.00 0.00 H new ATOM 0 HB2 PRO A 31 3.835 -9.909 1.722 1.00 0.00 H new ATOM 0 HB3 PRO A 31 5.050 -9.012 0.833 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.672 -11.210 2.285 1.00 0.00 H new ATOM 0 HG3 PRO A 31 6.804 -9.889 2.071 1.00 0.00 H new ATOM 0 HD2 PRO A 31 5.335 -10.690 4.532 1.00 0.00 H new ATOM 0 HD3 PRO A 31 6.771 -9.696 4.391 1.00 0.00 H new ATOM 54 N PHE A 32 2.819 -6.451 3.071 1.00 0.00 N ATOM 55 CA PHE A 32 1.414 -5.957 3.068 1.00 0.00 C ATOM 56 C PHE A 32 1.027 -5.518 1.654 1.00 0.00 C ATOM 57 O PHE A 32 1.644 -4.648 1.073 1.00 0.00 O ATOM 58 CB PHE A 32 1.291 -4.764 4.020 1.00 0.00 C ATOM 59 CG PHE A 32 0.649 -5.212 5.310 1.00 0.00 C ATOM 60 CD1 PHE A 32 -0.734 -5.420 5.368 1.00 0.00 C ATOM 61 CD2 PHE A 32 1.437 -5.420 6.449 1.00 0.00 C ATOM 62 CE1 PHE A 32 -1.330 -5.834 6.564 1.00 0.00 C ATOM 63 CE2 PHE A 32 0.841 -5.834 7.646 1.00 0.00 C ATOM 64 CZ PHE A 32 -0.542 -6.042 7.704 1.00 0.00 C ATOM 0 H PHE A 32 3.520 -5.766 3.354 1.00 0.00 H new ATOM 0 HA PHE A 32 0.749 -6.757 3.395 1.00 0.00 H new ATOM 0 HB2 PHE A 32 2.276 -4.342 4.219 1.00 0.00 H new ATOM 0 HB3 PHE A 32 0.694 -3.977 3.559 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.341 -5.261 4.489 1.00 0.00 H new ATOM 0 HD2 PHE A 32 2.504 -5.261 6.404 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.397 -5.993 6.609 1.00 0.00 H new ATOM 0 HE2 PHE A 32 1.448 -5.993 8.525 1.00 0.00 H new ATOM 0 HZ PHE A 32 -1.002 -6.363 8.627 1.00 0.00 H new ATOM 74 N SER A 33 0.007 -6.112 1.098 1.00 0.00 N ATOM 75 CA SER A 33 -0.421 -5.724 -0.275 1.00 0.00 C ATOM 76 C SER A 33 -1.754 -4.977 -0.199 1.00 0.00 C ATOM 77 O SER A 33 -2.486 -5.093 0.764 1.00 0.00 O ATOM 78 CB SER A 33 -0.587 -6.980 -1.133 1.00 0.00 C ATOM 79 OG SER A 33 -0.879 -8.088 -0.291 1.00 0.00 O ATOM 0 H SER A 33 -0.548 -6.848 1.535 1.00 0.00 H new ATOM 0 HA SER A 33 0.334 -5.078 -0.723 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.389 -6.837 -1.857 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.324 -7.170 -1.701 1.00 0.00 H new ATOM 0 HG SER A 33 -0.988 -8.894 -0.837 1.00 0.00 H new ATOM 85 N CYS A 34 -2.076 -4.210 -1.204 1.00 0.00 N ATOM 86 CA CYS A 34 -3.362 -3.458 -1.183 1.00 0.00 C ATOM 87 C CYS A 34 -4.514 -4.405 -1.521 1.00 0.00 C ATOM 88 O CYS A 34 -4.319 -5.584 -1.734 1.00 0.00 O ATOM 89 CB CYS A 34 -3.312 -2.328 -2.213 1.00 0.00 C ATOM 90 SG CYS A 34 -4.827 -1.343 -2.097 1.00 0.00 S ATOM 0 H CYS A 34 -1.505 -4.072 -2.038 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.518 -3.037 -0.190 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.441 -1.698 -2.036 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.209 -2.740 -3.217 1.00 0.00 H new ATOM 95 N SER A 35 -5.716 -3.897 -1.573 1.00 0.00 N ATOM 96 CA SER A 35 -6.880 -4.768 -1.896 1.00 0.00 C ATOM 97 C SER A 35 -7.037 -4.869 -3.415 1.00 0.00 C ATOM 98 O SER A 35 -6.850 -5.918 -4.000 1.00 0.00 O ATOM 99 CB SER A 35 -8.149 -4.169 -1.291 1.00 0.00 C ATOM 100 OG SER A 35 -8.398 -2.900 -1.881 1.00 0.00 O ATOM 0 H SER A 35 -5.941 -2.916 -1.406 1.00 0.00 H new ATOM 0 HA SER A 35 -6.715 -5.762 -1.481 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.996 -4.834 -1.461 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.037 -4.065 -0.212 1.00 0.00 H new ATOM 0 HG SER A 35 -9.212 -2.514 -1.496 1.00 0.00 H new ATOM 106 N LEU A 36 -7.385 -3.788 -4.060 1.00 0.00 N ATOM 107 CA LEU A 36 -7.555 -3.827 -5.540 1.00 0.00 C ATOM 108 C LEU A 36 -6.451 -3.005 -6.207 1.00 0.00 C ATOM 109 O LEU A 36 -6.579 -1.812 -6.392 1.00 0.00 O ATOM 110 CB LEU A 36 -8.920 -3.246 -5.911 1.00 0.00 C ATOM 111 CG LEU A 36 -9.181 -3.471 -7.400 1.00 0.00 C ATOM 112 CD1 LEU A 36 -9.350 -4.969 -7.666 1.00 0.00 C ATOM 113 CD2 LEU A 36 -10.455 -2.733 -7.812 1.00 0.00 C ATOM 0 H LEU A 36 -7.559 -2.881 -3.626 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.493 -4.859 -5.884 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -9.702 -3.720 -5.318 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.948 -2.181 -5.683 1.00 0.00 H new ATOM 0 HG LEU A 36 -8.339 -3.091 -7.979 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.536 -5.131 -8.728 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -8.442 -5.495 -7.372 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -10.192 -5.348 -7.088 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.641 -2.893 -8.874 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -11.298 -3.112 -7.234 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -10.335 -1.666 -7.622 1.00 0.00 H new ATOM 125 N CYS A 37 -5.370 -3.639 -6.571 1.00 0.00 N ATOM 126 CA CYS A 37 -4.249 -2.907 -7.231 1.00 0.00 C ATOM 127 C CYS A 37 -2.931 -3.631 -6.941 1.00 0.00 C ATOM 128 O CYS A 37 -2.329 -3.444 -5.902 1.00 0.00 O ATOM 129 CB CYS A 37 -4.169 -1.477 -6.689 1.00 0.00 C ATOM 130 SG CYS A 37 -4.566 -1.468 -4.922 1.00 0.00 S ATOM 0 H CYS A 37 -5.213 -4.638 -6.439 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.426 -2.875 -8.306 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.169 -1.073 -6.849 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.863 -0.834 -7.230 1.00 0.00 H new ATOM 135 N PRO A 38 -2.487 -4.454 -7.855 1.00 0.00 N ATOM 136 CA PRO A 38 -1.218 -5.223 -7.698 1.00 0.00 C ATOM 137 C PRO A 38 -0.056 -4.339 -7.237 1.00 0.00 C ATOM 138 O PRO A 38 0.803 -3.972 -8.013 1.00 0.00 O ATOM 139 CB PRO A 38 -0.947 -5.770 -9.099 1.00 0.00 C ATOM 140 CG PRO A 38 -2.284 -5.844 -9.761 1.00 0.00 C ATOM 141 CD PRO A 38 -3.145 -4.742 -9.139 1.00 0.00 C ATOM 0 HA PRO A 38 -1.309 -5.998 -6.937 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.271 -5.118 -9.651 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.476 -6.752 -9.053 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.191 -5.701 -10.838 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.738 -6.823 -9.607 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.182 -3.858 -9.775 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.173 -5.073 -8.994 1.00 0.00 H new ATOM 149 N GLN A 39 -0.023 -3.995 -5.978 1.00 0.00 N ATOM 150 CA GLN A 39 1.083 -3.138 -5.467 1.00 0.00 C ATOM 151 C GLN A 39 1.322 -3.443 -3.987 1.00 0.00 C ATOM 152 O GLN A 39 0.395 -3.669 -3.233 1.00 0.00 O ATOM 153 CB GLN A 39 0.706 -1.664 -5.633 1.00 0.00 C ATOM 154 CG GLN A 39 -0.361 -1.291 -4.602 1.00 0.00 C ATOM 155 CD GLN A 39 -0.935 0.086 -4.937 1.00 0.00 C ATOM 156 OE1 GLN A 39 -0.869 0.995 -4.135 1.00 0.00 O ATOM 157 NE2 GLN A 39 -1.498 0.280 -6.099 1.00 0.00 N ATOM 0 H GLN A 39 -0.715 -4.271 -5.281 1.00 0.00 H new ATOM 0 HA GLN A 39 1.993 -3.344 -6.031 1.00 0.00 H new ATOM 0 HB2 GLN A 39 1.587 -1.036 -5.504 1.00 0.00 H new ATOM 0 HB3 GLN A 39 0.332 -1.485 -6.641 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.156 -2.037 -4.599 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.072 -1.283 -3.602 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.553 -0.484 -6.773 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -1.882 1.195 -6.333 1.00 0.00 H new ATOM 166 N ARG A 40 2.557 -3.456 -3.565 1.00 0.00 N ATOM 167 CA ARG A 40 2.852 -3.752 -2.134 1.00 0.00 C ATOM 168 C ARG A 40 3.517 -2.538 -1.482 1.00 0.00 C ATOM 169 O ARG A 40 4.021 -1.658 -2.151 1.00 0.00 O ATOM 170 CB ARG A 40 3.796 -4.952 -2.045 1.00 0.00 C ATOM 171 CG ARG A 40 2.981 -6.246 -2.004 1.00 0.00 C ATOM 172 CD ARG A 40 3.849 -7.407 -2.491 1.00 0.00 C ATOM 173 NE ARG A 40 3.212 -8.699 -2.113 1.00 0.00 N ATOM 174 CZ ARG A 40 3.443 -9.770 -2.820 1.00 0.00 C ATOM 175 NH1 ARG A 40 4.229 -9.708 -3.860 1.00 0.00 N ATOM 176 NH2 ARG A 40 2.888 -10.904 -2.488 1.00 0.00 N ATOM 0 H ARG A 40 3.374 -3.275 -4.148 1.00 0.00 H new ATOM 0 HA ARG A 40 1.920 -3.978 -1.615 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.469 -4.962 -2.902 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.417 -4.873 -1.153 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.633 -6.438 -0.989 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.095 -6.151 -2.632 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.972 -7.353 -3.573 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.845 -7.339 -2.053 1.00 0.00 H new ATOM 0 HE ARG A 40 2.596 -8.746 -1.302 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.662 -8.822 -4.120 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.410 -10.546 -4.413 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.273 -10.952 -1.675 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.069 -11.742 -3.041 1.00 0.00 H new ATOM 190 N SER A 41 3.525 -2.487 -0.177 1.00 0.00 N ATOM 191 CA SER A 41 4.160 -1.334 0.521 1.00 0.00 C ATOM 192 C SER A 41 4.816 -1.819 1.815 1.00 0.00 C ATOM 193 O SER A 41 4.380 -2.778 2.421 1.00 0.00 O ATOM 194 CB SER A 41 3.095 -0.287 0.853 1.00 0.00 C ATOM 195 OG SER A 41 1.946 -0.937 1.382 1.00 0.00 O ATOM 0 H SER A 41 3.119 -3.195 0.435 1.00 0.00 H new ATOM 0 HA SER A 41 4.916 -0.891 -0.127 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.486 0.430 1.575 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.829 0.275 -0.042 1.00 0.00 H new ATOM 0 HG SER A 41 1.138 -0.546 0.988 1.00 0.00 H new ATOM 201 N ARG A 42 5.861 -1.164 2.245 1.00 0.00 N ATOM 202 CA ARG A 42 6.541 -1.590 3.501 1.00 0.00 C ATOM 203 C ARG A 42 5.915 -0.859 4.689 1.00 0.00 C ATOM 204 O ARG A 42 5.605 -1.453 5.703 1.00 0.00 O ATOM 205 CB ARG A 42 8.030 -1.246 3.418 1.00 0.00 C ATOM 206 CG ARG A 42 8.761 -2.327 2.621 1.00 0.00 C ATOM 207 CD ARG A 42 9.736 -1.669 1.642 1.00 0.00 C ATOM 208 NE ARG A 42 8.969 -0.984 0.564 1.00 0.00 N ATOM 209 CZ ARG A 42 9.498 -0.832 -0.619 1.00 0.00 C ATOM 210 NH1 ARG A 42 10.702 -1.277 -0.855 1.00 0.00 N ATOM 211 NH2 ARG A 42 8.825 -0.233 -1.563 1.00 0.00 N ATOM 0 H ARG A 42 6.272 -0.354 1.781 1.00 0.00 H new ATOM 0 HA ARG A 42 6.424 -2.666 3.631 1.00 0.00 H new ATOM 0 HB2 ARG A 42 8.163 -0.275 2.941 1.00 0.00 H new ATOM 0 HB3 ARG A 42 8.453 -1.170 4.420 1.00 0.00 H new ATOM 0 HG2 ARG A 42 9.300 -2.990 3.297 1.00 0.00 H new ATOM 0 HG3 ARG A 42 8.043 -2.941 2.078 1.00 0.00 H new ATOM 0 HD2 ARG A 42 10.367 -0.951 2.167 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.398 -2.420 1.211 1.00 0.00 H new ATOM 0 HE ARG A 42 8.030 -0.634 0.751 1.00 0.00 H new ATOM 0 HH11 ARG A 42 11.228 -1.743 -0.115 1.00 0.00 H new ATOM 0 HH12 ARG A 42 11.117 -1.159 -1.779 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.885 0.117 -1.376 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.239 -0.114 -2.488 1.00 0.00 H new ATOM 225 N ASP A 43 5.725 0.427 4.572 1.00 0.00 N ATOM 226 CA ASP A 43 5.117 1.194 5.694 1.00 0.00 C ATOM 227 C ASP A 43 3.740 1.708 5.269 1.00 0.00 C ATOM 228 O ASP A 43 3.427 1.773 4.097 1.00 0.00 O ATOM 229 CB ASP A 43 6.017 2.381 6.047 1.00 0.00 C ATOM 230 CG ASP A 43 5.952 2.639 7.553 1.00 0.00 C ATOM 231 OD1 ASP A 43 5.005 3.275 7.986 1.00 0.00 O ATOM 232 OD2 ASP A 43 6.852 2.198 8.249 1.00 0.00 O ATOM 0 H ASP A 43 5.965 0.979 3.748 1.00 0.00 H new ATOM 0 HA ASP A 43 5.012 0.546 6.564 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.044 2.174 5.747 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.697 3.269 5.501 1.00 0.00 H new ATOM 237 N PHE A 44 2.914 2.073 6.210 1.00 0.00 N ATOM 238 CA PHE A 44 1.561 2.583 5.853 1.00 0.00 C ATOM 239 C PHE A 44 1.698 3.927 5.135 1.00 0.00 C ATOM 240 O PHE A 44 0.931 4.250 4.250 1.00 0.00 O ATOM 241 CB PHE A 44 0.728 2.763 7.124 1.00 0.00 C ATOM 242 CG PHE A 44 -0.738 2.640 6.786 1.00 0.00 C ATOM 243 CD1 PHE A 44 -1.238 1.441 6.266 1.00 0.00 C ATOM 244 CD2 PHE A 44 -1.598 3.726 6.995 1.00 0.00 C ATOM 245 CE1 PHE A 44 -2.598 1.328 5.953 1.00 0.00 C ATOM 246 CE2 PHE A 44 -2.958 3.612 6.684 1.00 0.00 C ATOM 247 CZ PHE A 44 -3.458 2.412 6.163 1.00 0.00 C ATOM 0 H PHE A 44 3.117 2.040 7.209 1.00 0.00 H new ATOM 0 HA PHE A 44 1.065 1.868 5.196 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.006 2.012 7.863 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.929 3.738 7.569 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.575 0.603 6.106 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.212 4.651 7.396 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -2.984 0.404 5.549 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -3.621 4.449 6.846 1.00 0.00 H new ATOM 0 HZ PHE A 44 -4.507 2.323 5.923 1.00 0.00 H new ATOM 257 N SER A 45 2.672 4.713 5.507 1.00 0.00 N ATOM 258 CA SER A 45 2.859 6.033 4.843 1.00 0.00 C ATOM 259 C SER A 45 2.848 5.839 3.326 1.00 0.00 C ATOM 260 O SER A 45 2.051 6.425 2.620 1.00 0.00 O ATOM 261 CB SER A 45 4.197 6.636 5.271 1.00 0.00 C ATOM 262 OG SER A 45 4.210 8.021 4.951 1.00 0.00 O ATOM 0 H SER A 45 3.346 4.497 6.242 1.00 0.00 H new ATOM 0 HA SER A 45 2.052 6.706 5.132 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.346 6.497 6.342 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.017 6.126 4.766 1.00 0.00 H new ATOM 0 HG SER A 45 5.066 8.412 5.225 1.00 0.00 H new ATOM 268 N ALA A 46 3.727 5.019 2.820 1.00 0.00 N ATOM 269 CA ALA A 46 3.766 4.785 1.350 1.00 0.00 C ATOM 270 C ALA A 46 2.454 4.132 0.911 1.00 0.00 C ATOM 271 O ALA A 46 1.957 4.378 -0.171 1.00 0.00 O ATOM 272 CB ALA A 46 4.935 3.858 1.011 1.00 0.00 C ATOM 0 H ALA A 46 4.420 4.501 3.361 1.00 0.00 H new ATOM 0 HA ALA A 46 3.896 5.735 0.831 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.963 3.687 -0.065 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.870 4.320 1.330 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.806 2.906 1.526 1.00 0.00 H new ATOM 278 N MET A 47 1.889 3.301 1.744 1.00 0.00 N ATOM 279 CA MET A 47 0.609 2.635 1.378 1.00 0.00 C ATOM 280 C MET A 47 -0.515 3.671 1.355 1.00 0.00 C ATOM 281 O MET A 47 -1.474 3.544 0.621 1.00 0.00 O ATOM 282 CB MET A 47 0.282 1.554 2.411 1.00 0.00 C ATOM 283 CG MET A 47 -0.842 0.662 1.880 1.00 0.00 C ATOM 284 SD MET A 47 -0.506 -1.060 2.323 1.00 0.00 S ATOM 285 CE MET A 47 -2.227 -1.593 2.482 1.00 0.00 C ATOM 0 H MET A 47 2.259 3.055 2.662 1.00 0.00 H new ATOM 0 HA MET A 47 0.706 2.179 0.393 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.169 0.955 2.619 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.019 2.015 3.352 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.798 0.976 2.298 1.00 0.00 H new ATOM 0 HG3 MET A 47 -0.919 0.762 0.797 1.00 0.00 H new ATOM 0 HE1 MET A 47 -2.257 -2.648 2.756 1.00 0.00 H new ATOM 0 HE2 MET A 47 -2.721 -1.003 3.254 1.00 0.00 H new ATOM 0 HE3 MET A 47 -2.741 -1.450 1.532 1.00 0.00 H new ATOM 295 N THR A 48 -0.405 4.700 2.154 1.00 0.00 N ATOM 296 CA THR A 48 -1.470 5.740 2.172 1.00 0.00 C ATOM 297 C THR A 48 -1.437 6.523 0.861 1.00 0.00 C ATOM 298 O THR A 48 -2.449 6.704 0.212 1.00 0.00 O ATOM 299 CB THR A 48 -1.238 6.697 3.340 1.00 0.00 C ATOM 300 OG1 THR A 48 0.088 7.201 3.281 1.00 0.00 O ATOM 301 CG2 THR A 48 -1.448 5.954 4.661 1.00 0.00 C ATOM 0 H THR A 48 0.374 4.863 2.792 1.00 0.00 H new ATOM 0 HA THR A 48 -2.441 5.259 2.288 1.00 0.00 H new ATOM 0 HB THR A 48 -1.944 7.525 3.277 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.650 6.583 2.769 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.282 6.638 5.493 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.467 5.570 4.704 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.744 5.124 4.728 1.00 0.00 H new ATOM 309 N LYS A 49 -0.284 6.981 0.454 1.00 0.00 N ATOM 310 CA LYS A 49 -0.207 7.737 -0.825 1.00 0.00 C ATOM 311 C LYS A 49 -0.878 6.898 -1.900 1.00 0.00 C ATOM 312 O LYS A 49 -1.597 7.396 -2.744 1.00 0.00 O ATOM 313 CB LYS A 49 1.255 7.969 -1.208 1.00 0.00 C ATOM 314 CG LYS A 49 1.926 8.863 -0.162 1.00 0.00 C ATOM 315 CD LYS A 49 2.450 10.132 -0.836 1.00 0.00 C ATOM 316 CE LYS A 49 3.073 11.049 0.217 1.00 0.00 C ATOM 317 NZ LYS A 49 2.156 11.156 1.388 1.00 0.00 N ATOM 0 H LYS A 49 0.601 6.865 0.949 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.700 8.704 -0.721 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.779 7.016 -1.276 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.314 8.436 -2.191 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.214 9.122 0.621 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.746 8.328 0.317 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.190 9.875 -1.594 1.00 0.00 H new ATOM 0 HD3 LYS A 49 1.637 10.647 -1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 49 4.039 10.654 0.533 1.00 0.00 H new ATOM 0 HE3 LYS A 49 3.255 12.036 -0.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.311 12.065 1.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.170 11.100 1.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.347 10.378 2.051 1.00 0.00 H new ATOM 331 N HIS A 50 -0.652 5.618 -1.862 1.00 0.00 N ATOM 332 CA HIS A 50 -1.273 4.717 -2.861 1.00 0.00 C ATOM 333 C HIS A 50 -2.782 4.967 -2.890 1.00 0.00 C ATOM 334 O HIS A 50 -3.372 5.139 -3.937 1.00 0.00 O ATOM 335 CB HIS A 50 -1.001 3.265 -2.466 1.00 0.00 C ATOM 336 CG HIS A 50 -2.234 2.444 -2.717 1.00 0.00 C ATOM 337 ND1 HIS A 50 -3.083 2.704 -3.779 1.00 0.00 N ATOM 338 CD2 HIS A 50 -2.788 1.381 -2.046 1.00 0.00 C ATOM 339 CE1 HIS A 50 -4.092 1.821 -3.718 1.00 0.00 C ATOM 340 NE2 HIS A 50 -3.963 0.990 -2.681 1.00 0.00 N ATOM 0 H HIS A 50 -0.058 5.155 -1.174 1.00 0.00 H new ATOM 0 HA HIS A 50 -0.852 4.909 -3.848 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.164 2.870 -3.041 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.720 3.208 -1.414 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.375 0.919 -1.161 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.910 1.787 -4.423 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -4.590 0.232 -2.412 1.00 0.00 H new ATOM 348 N LEU A 51 -3.414 4.990 -1.746 1.00 0.00 N ATOM 349 CA LEU A 51 -4.883 5.230 -1.720 1.00 0.00 C ATOM 350 C LEU A 51 -5.177 6.552 -2.425 1.00 0.00 C ATOM 351 O LEU A 51 -6.054 6.641 -3.262 1.00 0.00 O ATOM 352 CB LEU A 51 -5.369 5.300 -0.271 1.00 0.00 C ATOM 353 CG LEU A 51 -5.548 3.884 0.281 1.00 0.00 C ATOM 354 CD1 LEU A 51 -4.178 3.224 0.453 1.00 0.00 C ATOM 355 CD2 LEU A 51 -6.249 3.951 1.639 1.00 0.00 C ATOM 0 H LEU A 51 -2.978 4.854 -0.834 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.400 4.416 -2.228 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -4.651 5.850 0.337 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.313 5.843 -0.219 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.150 3.299 -0.414 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.307 2.216 0.846 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.674 3.176 -0.512 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.576 3.810 1.148 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -6.377 2.943 2.033 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.645 4.537 2.332 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.225 4.421 1.522 1.00 0.00 H new ATOM 367 N ARG A 52 -4.438 7.580 -2.107 1.00 0.00 N ATOM 368 CA ARG A 52 -4.664 8.890 -2.776 1.00 0.00 C ATOM 369 C ARG A 52 -4.185 8.785 -4.222 1.00 0.00 C ATOM 370 O ARG A 52 -4.548 9.577 -5.071 1.00 0.00 O ATOM 371 CB ARG A 52 -3.873 9.981 -2.050 1.00 0.00 C ATOM 372 CG ARG A 52 -4.451 11.353 -2.406 1.00 0.00 C ATOM 373 CD ARG A 52 -3.327 12.390 -2.431 1.00 0.00 C ATOM 374 NE ARG A 52 -2.218 11.945 -1.541 1.00 0.00 N ATOM 375 CZ ARG A 52 -1.233 12.755 -1.269 1.00 0.00 C ATOM 376 NH1 ARG A 52 -1.217 13.957 -1.779 1.00 0.00 N ATOM 377 NH2 ARG A 52 -0.263 12.365 -0.489 1.00 0.00 N ATOM 0 H ARG A 52 -3.689 7.568 -1.414 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.723 9.145 -2.751 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -3.920 9.823 -0.973 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.822 9.933 -2.334 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.943 11.311 -3.378 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -5.209 11.640 -1.677 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -2.960 12.519 -3.449 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -3.704 13.358 -2.103 1.00 0.00 H new ATOM 0 HE ARG A 52 -2.229 11.006 -1.144 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -1.975 14.262 -2.390 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -0.447 14.591 -1.566 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -0.275 11.426 -0.091 1.00 0.00 H new ATOM 0 HH22 ARG A 52 0.507 12.999 -0.277 1.00 0.00 H new ATOM 391 N THR A 53 -3.374 7.803 -4.509 1.00 0.00 N ATOM 392 CA THR A 53 -2.867 7.627 -5.898 1.00 0.00 C ATOM 393 C THR A 53 -3.702 6.555 -6.603 1.00 0.00 C ATOM 394 O THR A 53 -3.536 6.298 -7.778 1.00 0.00 O ATOM 395 CB THR A 53 -1.394 7.198 -5.852 1.00 0.00 C ATOM 396 OG1 THR A 53 -0.652 7.966 -6.789 1.00 0.00 O ATOM 397 CG2 THR A 53 -1.272 5.710 -6.202 1.00 0.00 C ATOM 0 H THR A 53 -3.040 7.112 -3.837 1.00 0.00 H new ATOM 0 HA THR A 53 -2.947 8.566 -6.445 1.00 0.00 H new ATOM 0 HB THR A 53 -1.003 7.362 -4.848 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.290 7.696 -6.761 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.224 5.413 -6.167 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.841 5.119 -5.484 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.665 5.539 -7.204 1.00 0.00 H new ATOM 405 N HIS A 54 -4.597 5.924 -5.888 1.00 0.00 N ATOM 406 CA HIS A 54 -5.443 4.865 -6.511 1.00 0.00 C ATOM 407 C HIS A 54 -5.706 5.222 -7.976 1.00 0.00 C ATOM 408 O HIS A 54 -5.863 4.359 -8.816 1.00 0.00 O ATOM 409 CB HIS A 54 -6.775 4.768 -5.761 1.00 0.00 C ATOM 410 CG HIS A 54 -6.932 3.386 -5.184 1.00 0.00 C ATOM 411 ND1 HIS A 54 -6.914 2.249 -5.977 1.00 0.00 N ATOM 412 CD2 HIS A 54 -7.115 2.942 -3.898 1.00 0.00 C ATOM 413 CE1 HIS A 54 -7.082 1.187 -5.169 1.00 0.00 C ATOM 414 NE2 HIS A 54 -7.209 1.552 -3.889 1.00 0.00 N ATOM 0 H HIS A 54 -4.778 6.097 -4.899 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.926 3.907 -6.457 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -6.810 5.511 -4.965 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -7.601 4.986 -6.438 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -7.177 3.575 -3.025 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -7.111 0.163 -5.512 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -7.345 0.944 -3.081 1.00 0.00 H new ATOM 422 N GLY A 55 -5.752 6.488 -8.288 1.00 0.00 N ATOM 423 CA GLY A 55 -6.002 6.899 -9.698 1.00 0.00 C ATOM 424 C GLY A 55 -4.685 7.339 -10.340 1.00 0.00 C ATOM 425 O GLY A 55 -4.174 6.599 -11.166 1.00 0.00 O ATOM 426 OXT GLY A 55 -4.209 8.407 -9.995 1.00 0.00 O ATOM 0 H GLY A 55 -5.627 7.255 -7.628 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -6.434 6.070 -10.259 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.724 7.715 -9.728 1.00 0.00 H new TER 430 GLY A 55 HETATM 431 ZN ZN A 84 -5.617 0.237 -3.655 1.00 0.00 ZN