USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=9 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 :FLIP amide:sc= -5.82! C(o=-25!,f=-20!) USER MOD Set 1.2: A 50 HIS : +bothHN:sc= -12.6! C(o=-20!,f=-39!) USER MOD Set 1.3: A 54 HIS : no HD1:sc= -1.2 K(o=-20,f=-21) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0615 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 90:sc= -1.34 USER MOD Single : A 45 SER OG : rot 180:sc= -0.249 USER MOD Single : A 47 MET CE :methyl -150:sc= -0.0368 (180deg=-0.193) USER MOD Single : A 48 THR OG1 : rot -9:sc= -2! 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 3.472 -13.830 8.958 1.00 0.00 N ATOM 2 CA GLU A 29 2.731 -12.710 8.310 1.00 0.00 C ATOM 3 C GLU A 29 3.624 -12.049 7.257 1.00 0.00 C ATOM 4 O GLU A 29 4.822 -11.937 7.427 1.00 0.00 O ATOM 5 CB GLU A 29 2.340 -11.678 9.371 1.00 0.00 C ATOM 6 CG GLU A 29 1.020 -12.093 10.024 1.00 0.00 C ATOM 7 CD GLU A 29 0.817 -11.299 11.316 1.00 0.00 C ATOM 8 OE1 GLU A 29 1.256 -11.770 12.353 1.00 0.00 O ATOM 9 OE2 GLU A 29 0.225 -10.235 11.248 1.00 0.00 O ATOM 0 HA GLU A 29 1.832 -13.097 7.831 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.123 -11.602 10.125 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.239 -10.693 8.916 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.191 -11.912 9.340 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.029 -13.162 10.239 1.00 0.00 H new ATOM 18 N LYS A 30 3.050 -11.612 6.170 1.00 0.00 N ATOM 19 CA LYS A 30 3.865 -10.961 5.105 1.00 0.00 C ATOM 20 C LYS A 30 3.863 -9.445 5.317 1.00 0.00 C ATOM 21 O LYS A 30 3.115 -8.924 6.120 1.00 0.00 O ATOM 22 CB LYS A 30 3.265 -11.287 3.735 1.00 0.00 C ATOM 23 CG LYS A 30 1.974 -12.085 3.921 1.00 0.00 C ATOM 24 CD LYS A 30 1.322 -12.326 2.559 1.00 0.00 C ATOM 25 CE LYS A 30 0.029 -13.121 2.745 1.00 0.00 C ATOM 26 NZ LYS A 30 -1.139 -12.250 2.431 1.00 0.00 N ATOM 0 H LYS A 30 2.051 -11.677 5.973 1.00 0.00 H new ATOM 0 HA LYS A 30 4.889 -11.332 5.151 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.061 -10.367 3.187 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.977 -11.860 3.141 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.189 -13.037 4.406 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.289 -11.542 4.573 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.109 -11.374 2.072 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.006 -12.871 1.908 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.030 -13.995 2.094 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.041 -13.487 3.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.019 -12.790 2.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.142 -11.429 3.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.073 -11.922 1.446 1.00 0.00 H new ATOM 40 N PRO A 31 4.699 -8.747 4.597 1.00 0.00 N ATOM 41 CA PRO A 31 4.806 -7.264 4.697 1.00 0.00 C ATOM 42 C PRO A 31 3.435 -6.583 4.678 1.00 0.00 C ATOM 43 O PRO A 31 2.418 -7.204 4.918 1.00 0.00 O ATOM 44 CB PRO A 31 5.613 -6.873 3.459 1.00 0.00 C ATOM 45 CG PRO A 31 6.416 -8.082 3.106 1.00 0.00 C ATOM 46 CD PRO A 31 5.635 -9.300 3.607 1.00 0.00 C ATOM 0 HA PRO A 31 5.269 -6.954 5.634 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.957 -6.585 2.638 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.259 -6.020 3.665 1.00 0.00 H new ATOM 0 HG2 PRO A 31 6.572 -8.140 2.029 1.00 0.00 H new ATOM 0 HG3 PRO A 31 7.402 -8.039 3.569 1.00 0.00 H new ATOM 0 HD2 PRO A 31 5.106 -9.796 2.793 1.00 0.00 H new ATOM 0 HD3 PRO A 31 6.297 -10.041 4.055 1.00 0.00 H new ATOM 54 N PHE A 32 3.398 -5.310 4.394 1.00 0.00 N ATOM 55 CA PHE A 32 2.093 -4.592 4.361 1.00 0.00 C ATOM 56 C PHE A 32 1.628 -4.444 2.911 1.00 0.00 C ATOM 57 O PHE A 32 2.105 -3.600 2.179 1.00 0.00 O ATOM 58 CB PHE A 32 2.257 -3.208 4.989 1.00 0.00 C ATOM 59 CG PHE A 32 1.893 -3.274 6.452 1.00 0.00 C ATOM 60 CD1 PHE A 32 0.584 -3.592 6.834 1.00 0.00 C ATOM 61 CD2 PHE A 32 2.864 -3.018 7.428 1.00 0.00 C ATOM 62 CE1 PHE A 32 0.246 -3.655 8.191 1.00 0.00 C ATOM 63 CE2 PHE A 32 2.526 -3.081 8.785 1.00 0.00 C ATOM 64 CZ PHE A 32 1.217 -3.399 9.166 1.00 0.00 C ATOM 0 H PHE A 32 4.215 -4.736 4.183 1.00 0.00 H new ATOM 0 HA PHE A 32 1.351 -5.160 4.923 1.00 0.00 H new ATOM 0 HB2 PHE A 32 3.285 -2.864 4.874 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.620 -2.487 4.477 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.165 -3.789 6.081 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.874 -2.772 7.134 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -0.764 -3.901 8.485 1.00 0.00 H new ATOM 0 HE2 PHE A 32 3.275 -2.884 9.538 1.00 0.00 H new ATOM 0 HZ PHE A 32 0.956 -3.447 10.213 1.00 0.00 H new ATOM 74 N SER A 33 0.698 -5.258 2.491 1.00 0.00 N ATOM 75 CA SER A 33 0.203 -5.161 1.090 1.00 0.00 C ATOM 76 C SER A 33 -1.079 -4.326 1.059 1.00 0.00 C ATOM 77 O SER A 33 -1.666 -4.035 2.082 1.00 0.00 O ATOM 78 CB SER A 33 -0.087 -6.563 0.552 1.00 0.00 C ATOM 79 OG SER A 33 -0.396 -7.428 1.637 1.00 0.00 O ATOM 0 H SER A 33 0.261 -5.985 3.057 1.00 0.00 H new ATOM 0 HA SER A 33 0.962 -4.685 0.469 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.920 -6.530 -0.151 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.777 -6.941 0.005 1.00 0.00 H new ATOM 0 HG SER A 33 -0.584 -8.327 1.295 1.00 0.00 H new ATOM 85 N CYS A 34 -1.517 -3.937 -0.107 1.00 0.00 N ATOM 86 CA CYS A 34 -2.759 -3.119 -0.202 1.00 0.00 C ATOM 87 C CYS A 34 -3.983 -4.036 -0.164 1.00 0.00 C ATOM 88 O CYS A 34 -3.868 -5.236 -0.011 1.00 0.00 O ATOM 89 CB CYS A 34 -2.751 -2.333 -1.514 1.00 0.00 C ATOM 90 SG CYS A 34 -4.185 -1.230 -1.565 1.00 0.00 S ATOM 0 H CYS A 34 -1.068 -4.150 -0.998 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.801 -2.426 0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.831 -1.755 -1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.776 -3.018 -2.361 1.00 0.00 H new ATOM 95 N SER A 35 -5.157 -3.480 -0.301 1.00 0.00 N ATOM 96 CA SER A 35 -6.389 -4.319 -0.272 1.00 0.00 C ATOM 97 C SER A 35 -6.737 -4.765 -1.693 1.00 0.00 C ATOM 98 O SER A 35 -6.715 -5.939 -2.008 1.00 0.00 O ATOM 99 CB SER A 35 -7.547 -3.504 0.305 1.00 0.00 C ATOM 100 OG SER A 35 -7.239 -3.131 1.641 1.00 0.00 O ATOM 0 H SER A 35 -5.316 -2.481 -0.432 1.00 0.00 H new ATOM 0 HA SER A 35 -6.216 -5.196 0.351 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.719 -2.615 -0.302 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.466 -4.089 0.281 1.00 0.00 H new ATOM 0 HG SER A 35 -7.979 -2.607 2.013 1.00 0.00 H new ATOM 106 N LEU A 36 -7.060 -3.840 -2.556 1.00 0.00 N ATOM 107 CA LEU A 36 -7.408 -4.217 -3.954 1.00 0.00 C ATOM 108 C LEU A 36 -6.308 -3.735 -4.901 1.00 0.00 C ATOM 109 O LEU A 36 -6.344 -2.626 -5.394 1.00 0.00 O ATOM 110 CB LEU A 36 -8.736 -3.563 -4.343 1.00 0.00 C ATOM 111 CG LEU A 36 -9.425 -4.406 -5.418 1.00 0.00 C ATOM 112 CD1 LEU A 36 -10.712 -3.712 -5.864 1.00 0.00 C ATOM 113 CD2 LEU A 36 -8.489 -4.562 -6.618 1.00 0.00 C ATOM 0 H LEU A 36 -7.098 -2.841 -2.353 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.501 -5.301 -4.025 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -9.380 -3.474 -3.468 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.561 -2.553 -4.714 1.00 0.00 H new ATOM 0 HG LEU A 36 -9.665 -5.389 -5.012 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -11.203 -4.313 -6.630 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -11.379 -3.598 -5.009 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -10.473 -2.730 -6.271 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -8.978 -5.162 -7.385 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -8.251 -3.579 -7.024 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -7.571 -5.056 -6.301 1.00 0.00 H new ATOM 125 N CYS A 37 -5.334 -4.566 -5.160 1.00 0.00 N ATOM 126 CA CYS A 37 -4.223 -4.172 -6.076 1.00 0.00 C ATOM 127 C CYS A 37 -2.948 -4.913 -5.667 1.00 0.00 C ATOM 128 O CYS A 37 -2.568 -4.912 -4.513 1.00 0.00 O ATOM 129 CB CYS A 37 -3.978 -2.663 -5.984 1.00 0.00 C ATOM 130 SG CYS A 37 -4.163 -2.122 -4.267 1.00 0.00 S ATOM 0 H CYS A 37 -5.259 -5.507 -4.774 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.494 -4.430 -7.100 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.978 -2.424 -6.346 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.683 -2.130 -6.622 1.00 0.00 H new ATOM 135 N PRO A 38 -2.290 -5.540 -6.606 1.00 0.00 N ATOM 136 CA PRO A 38 -1.035 -6.297 -6.338 1.00 0.00 C ATOM 137 C PRO A 38 0.156 -5.369 -6.082 1.00 0.00 C ATOM 138 O PRO A 38 1.064 -5.272 -6.884 1.00 0.00 O ATOM 139 CB PRO A 38 -0.816 -7.107 -7.617 1.00 0.00 C ATOM 140 CG PRO A 38 -1.521 -6.349 -8.694 1.00 0.00 C ATOM 141 CD PRO A 38 -2.672 -5.596 -8.026 1.00 0.00 C ATOM 0 HA PRO A 38 -1.118 -6.913 -5.443 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.246 -7.209 -7.840 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.219 -8.115 -7.517 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -0.840 -5.655 -9.187 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.896 -7.027 -9.461 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -2.792 -4.597 -8.446 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -3.621 -6.115 -8.163 1.00 0.00 H new ATOM 149 N GLN A 39 0.159 -4.684 -4.970 1.00 0.00 N ATOM 150 CA GLN A 39 1.290 -3.762 -4.666 1.00 0.00 C ATOM 151 C GLN A 39 1.569 -3.771 -3.162 1.00 0.00 C ATOM 152 O GLN A 39 0.766 -4.231 -2.374 1.00 0.00 O ATOM 153 CB GLN A 39 0.923 -2.344 -5.109 1.00 0.00 C ATOM 154 CG GLN A 39 0.193 -1.627 -3.972 1.00 0.00 C ATOM 155 CD GLN A 39 -0.544 -0.406 -4.526 1.00 0.00 C ATOM 156 OE1 GLN A 39 -1.800 -0.516 -4.863 1.00 0.00 O flip ATOM 157 NE2 GLN A 39 0.029 0.657 -4.654 1.00 0.00 N flip ATOM 0 H GLN A 39 -0.572 -4.723 -4.260 1.00 0.00 H new ATOM 0 HA GLN A 39 2.181 -4.092 -5.201 1.00 0.00 H new ATOM 0 HB2 GLN A 39 1.823 -1.793 -5.382 1.00 0.00 H new ATOM 0 HB3 GLN A 39 0.290 -2.381 -5.996 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.514 -2.306 -3.495 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.905 -1.318 -3.206 1.00 0.00 H new ATOM 0 HE21 GLN A 39 1.011 0.742 -4.390 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.471 1.465 -5.025 1.00 0.00 H new ATOM 166 N ARG A 40 2.701 -3.261 -2.756 1.00 0.00 N ATOM 167 CA ARG A 40 3.030 -3.237 -1.303 1.00 0.00 C ATOM 168 C ARG A 40 3.762 -1.936 -0.969 1.00 0.00 C ATOM 169 O ARG A 40 4.407 -1.342 -1.809 1.00 0.00 O ATOM 170 CB ARG A 40 3.927 -4.428 -0.960 1.00 0.00 C ATOM 171 CG ARG A 40 3.520 -5.637 -1.804 1.00 0.00 C ATOM 172 CD ARG A 40 4.353 -6.852 -1.390 1.00 0.00 C ATOM 173 NE ARG A 40 4.173 -7.943 -2.389 1.00 0.00 N ATOM 174 CZ ARG A 40 4.887 -9.032 -2.301 1.00 0.00 C ATOM 175 NH1 ARG A 40 5.757 -9.166 -1.337 1.00 0.00 N ATOM 176 NH2 ARG A 40 4.730 -9.988 -3.176 1.00 0.00 N ATOM 0 H ARG A 40 3.411 -2.860 -3.368 1.00 0.00 H new ATOM 0 HA ARG A 40 2.110 -3.298 -0.722 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.971 -4.176 -1.147 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.842 -4.667 0.100 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.459 -5.847 -1.669 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.671 -5.423 -2.862 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.406 -6.578 -1.321 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.048 -7.196 -0.402 1.00 0.00 H new ATOM 0 HE ARG A 40 3.492 -7.839 -3.141 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.879 -8.420 -0.653 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.315 -10.017 -1.268 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.049 -9.884 -3.928 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.288 -10.839 -3.107 1.00 0.00 H new ATOM 190 N SER A 41 3.668 -1.489 0.254 1.00 0.00 N ATOM 191 CA SER A 41 4.359 -0.228 0.642 1.00 0.00 C ATOM 192 C SER A 41 5.257 -0.490 1.852 1.00 0.00 C ATOM 193 O SER A 41 5.059 -1.435 2.591 1.00 0.00 O ATOM 194 CB SER A 41 3.319 0.834 1.000 1.00 0.00 C ATOM 195 OG SER A 41 2.450 0.321 2.002 1.00 0.00 O ATOM 0 H SER A 41 3.142 -1.943 1.001 1.00 0.00 H new ATOM 0 HA SER A 41 4.966 0.125 -0.192 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.813 1.737 1.358 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.748 1.113 0.115 1.00 0.00 H new ATOM 0 HG SER A 41 2.813 0.531 2.888 1.00 0.00 H new ATOM 201 N ARG A 42 6.244 0.338 2.062 1.00 0.00 N ATOM 202 CA ARG A 42 7.154 0.134 3.225 1.00 0.00 C ATOM 203 C ARG A 42 6.697 1.010 4.393 1.00 0.00 C ATOM 204 O ARG A 42 6.994 0.739 5.539 1.00 0.00 O ATOM 205 CB ARG A 42 8.582 0.516 2.830 1.00 0.00 C ATOM 206 CG ARG A 42 8.941 -0.148 1.499 1.00 0.00 C ATOM 207 CD ARG A 42 10.442 0.000 1.243 1.00 0.00 C ATOM 208 NE ARG A 42 10.873 -1.001 0.226 1.00 0.00 N ATOM 209 CZ ARG A 42 12.097 -1.454 0.235 1.00 0.00 C ATOM 210 NH1 ARG A 42 12.943 -1.031 1.133 1.00 0.00 N ATOM 211 NH2 ARG A 42 12.474 -2.331 -0.655 1.00 0.00 N ATOM 0 H ARG A 42 6.459 1.147 1.479 1.00 0.00 H new ATOM 0 HA ARG A 42 7.128 -0.914 3.525 1.00 0.00 H new ATOM 0 HB2 ARG A 42 8.669 1.599 2.743 1.00 0.00 H new ATOM 0 HB3 ARG A 42 9.281 0.202 3.605 1.00 0.00 H new ATOM 0 HG2 ARG A 42 8.667 -1.203 1.521 1.00 0.00 H new ATOM 0 HG3 ARG A 42 8.376 0.311 0.688 1.00 0.00 H new ATOM 0 HD2 ARG A 42 10.665 1.008 0.894 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.996 -0.146 2.170 1.00 0.00 H new ATOM 0 HE ARG A 42 10.212 -1.332 -0.477 1.00 0.00 H new ATOM 0 HH11 ARG A 42 12.648 -0.346 1.829 1.00 0.00 H new ATOM 0 HH12 ARG A 42 13.899 -1.385 1.140 1.00 0.00 H new ATOM 0 HH21 ARG A 42 11.812 -2.662 -1.357 1.00 0.00 H new ATOM 0 HH22 ARG A 42 13.430 -2.685 -0.649 1.00 0.00 H new ATOM 225 N ASP A 43 5.976 2.061 4.112 1.00 0.00 N ATOM 226 CA ASP A 43 5.502 2.954 5.208 1.00 0.00 C ATOM 227 C ASP A 43 4.120 3.507 4.853 1.00 0.00 C ATOM 228 O ASP A 43 3.850 3.849 3.719 1.00 0.00 O ATOM 229 CB ASP A 43 6.487 4.113 5.383 1.00 0.00 C ATOM 230 CG ASP A 43 7.028 4.113 6.814 1.00 0.00 C ATOM 231 OD1 ASP A 43 6.231 3.980 7.728 1.00 0.00 O ATOM 232 OD2 ASP A 43 8.231 4.246 6.971 1.00 0.00 O ATOM 0 H ASP A 43 5.695 2.340 3.172 1.00 0.00 H new ATOM 0 HA ASP A 43 5.439 2.388 6.137 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.308 4.016 4.673 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.991 5.060 5.170 1.00 0.00 H new ATOM 237 N PHE A 44 3.242 3.599 5.815 1.00 0.00 N ATOM 238 CA PHE A 44 1.880 4.130 5.530 1.00 0.00 C ATOM 239 C PHE A 44 1.997 5.420 4.716 1.00 0.00 C ATOM 240 O PHE A 44 1.161 5.722 3.888 1.00 0.00 O ATOM 241 CB PHE A 44 1.159 4.422 6.848 1.00 0.00 C ATOM 242 CG PHE A 44 -0.328 4.229 6.663 1.00 0.00 C ATOM 243 CD1 PHE A 44 -0.826 2.992 6.237 1.00 0.00 C ATOM 244 CD2 PHE A 44 -1.208 5.287 6.919 1.00 0.00 C ATOM 245 CE1 PHE A 44 -2.204 2.813 6.066 1.00 0.00 C ATOM 246 CE2 PHE A 44 -2.586 5.109 6.747 1.00 0.00 C ATOM 247 CZ PHE A 44 -3.084 3.872 6.321 1.00 0.00 C ATOM 0 H PHE A 44 3.410 3.330 6.784 1.00 0.00 H new ATOM 0 HA PHE A 44 1.313 3.392 4.963 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.528 3.759 7.631 1.00 0.00 H new ATOM 0 HB3 PHE A 44 1.367 5.442 7.170 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.147 2.176 6.040 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -0.824 6.241 7.249 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -2.588 1.859 5.738 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -3.265 5.926 6.943 1.00 0.00 H new ATOM 0 HZ PHE A 44 -4.147 3.734 6.189 1.00 0.00 H new ATOM 257 N SER A 45 3.031 6.184 4.944 1.00 0.00 N ATOM 258 CA SER A 45 3.203 7.453 4.182 1.00 0.00 C ATOM 259 C SER A 45 3.049 7.174 2.686 1.00 0.00 C ATOM 260 O SER A 45 2.261 7.799 2.006 1.00 0.00 O ATOM 261 CB SER A 45 4.594 8.026 4.454 1.00 0.00 C ATOM 262 OG SER A 45 5.306 8.132 3.228 1.00 0.00 O ATOM 0 H SER A 45 3.764 5.984 5.625 1.00 0.00 H new ATOM 0 HA SER A 45 2.447 8.172 4.497 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.511 9.005 4.925 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.135 7.383 5.148 1.00 0.00 H new ATOM 0 HG SER A 45 6.198 8.501 3.398 1.00 0.00 H new ATOM 268 N ALA A 46 3.795 6.237 2.168 1.00 0.00 N ATOM 269 CA ALA A 46 3.688 5.918 0.717 1.00 0.00 C ATOM 270 C ALA A 46 2.391 5.149 0.462 1.00 0.00 C ATOM 271 O ALA A 46 1.727 5.345 -0.537 1.00 0.00 O ATOM 272 CB ALA A 46 4.882 5.061 0.292 1.00 0.00 C ATOM 0 H ALA A 46 4.473 5.679 2.687 1.00 0.00 H new ATOM 0 HA ALA A 46 3.684 6.843 0.140 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.803 4.828 -0.770 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.806 5.608 0.476 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.888 4.135 0.867 1.00 0.00 H new ATOM 278 N MET A 47 2.022 4.276 1.360 1.00 0.00 N ATOM 279 CA MET A 47 0.766 3.498 1.169 1.00 0.00 C ATOM 280 C MET A 47 -0.414 4.464 1.048 1.00 0.00 C ATOM 281 O MET A 47 -1.387 4.189 0.374 1.00 0.00 O ATOM 282 CB MET A 47 0.547 2.578 2.372 1.00 0.00 C ATOM 283 CG MET A 47 -0.377 1.426 1.973 1.00 0.00 C ATOM 284 SD MET A 47 -0.928 0.552 3.459 1.00 0.00 S ATOM 285 CE MET A 47 -2.066 -0.593 2.641 1.00 0.00 C ATOM 0 H MET A 47 2.536 4.069 2.216 1.00 0.00 H new ATOM 0 HA MET A 47 0.843 2.898 0.262 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.502 2.187 2.723 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.110 3.139 3.198 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.237 1.809 1.424 1.00 0.00 H new ATOM 0 HG3 MET A 47 0.146 0.740 1.307 1.00 0.00 H new ATOM 0 HE1 MET A 47 -2.879 -0.846 3.321 1.00 0.00 H new ATOM 0 HE2 MET A 47 -2.475 -0.123 1.746 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.531 -1.501 2.362 1.00 0.00 H new ATOM 295 N THR A 48 -0.335 5.595 1.695 1.00 0.00 N ATOM 296 CA THR A 48 -1.453 6.577 1.617 1.00 0.00 C ATOM 297 C THR A 48 -1.544 7.133 0.195 1.00 0.00 C ATOM 298 O THR A 48 -2.586 7.098 -0.428 1.00 0.00 O ATOM 299 CB THR A 48 -1.198 7.724 2.593 1.00 0.00 C ATOM 300 OG1 THR A 48 0.139 8.181 2.446 1.00 0.00 O ATOM 301 CG2 THR A 48 -1.420 7.239 4.027 1.00 0.00 C ATOM 0 H THR A 48 0.455 5.881 2.274 1.00 0.00 H new ATOM 0 HA THR A 48 -2.388 6.081 1.877 1.00 0.00 H new ATOM 0 HB THR A 48 -1.887 8.541 2.380 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.631 7.569 1.859 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.237 8.059 4.721 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.447 6.891 4.139 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.734 6.420 4.244 1.00 0.00 H new ATOM 309 N LYS A 49 -0.462 7.641 -0.328 1.00 0.00 N ATOM 310 CA LYS A 49 -0.500 8.187 -1.712 1.00 0.00 C ATOM 311 C LYS A 49 -1.091 7.125 -2.631 1.00 0.00 C ATOM 312 O LYS A 49 -1.884 7.409 -3.506 1.00 0.00 O ATOM 313 CB LYS A 49 0.917 8.524 -2.176 1.00 0.00 C ATOM 314 CG LYS A 49 1.515 9.596 -1.264 1.00 0.00 C ATOM 315 CD LYS A 49 2.828 10.104 -1.864 1.00 0.00 C ATOM 316 CE LYS A 49 2.650 11.550 -2.333 1.00 0.00 C ATOM 317 NZ LYS A 49 2.673 12.461 -1.154 1.00 0.00 N ATOM 0 H LYS A 49 0.442 7.701 0.141 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.106 9.093 -1.737 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.539 7.629 -2.158 1.00 0.00 H new ATOM 0 HB3 LYS A 49 0.898 8.878 -3.207 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.813 10.422 -1.147 1.00 0.00 H new ATOM 0 HG3 LYS A 49 1.692 9.185 -0.270 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.625 10.047 -1.123 1.00 0.00 H new ATOM 0 HD3 LYS A 49 3.126 9.473 -2.701 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.445 11.818 -3.029 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.707 11.656 -2.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.552 13.444 -1.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.900 12.209 -0.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 3.583 12.367 -0.660 1.00 0.00 H new ATOM 331 N HIS A 50 -0.710 5.897 -2.427 1.00 0.00 N ATOM 332 CA HIS A 50 -1.242 4.800 -3.272 1.00 0.00 C ATOM 333 C HIS A 50 -2.771 4.869 -3.281 1.00 0.00 C ATOM 334 O HIS A 50 -3.402 4.709 -4.306 1.00 0.00 O ATOM 335 CB HIS A 50 -0.789 3.456 -2.694 1.00 0.00 C ATOM 336 CG HIS A 50 -1.820 2.404 -3.000 1.00 0.00 C ATOM 337 ND1 HIS A 50 -2.765 2.569 -3.998 1.00 0.00 N ATOM 338 CD2 HIS A 50 -2.077 1.178 -2.439 1.00 0.00 C ATOM 339 CE1 HIS A 50 -3.543 1.475 -4.006 1.00 0.00 C ATOM 340 NE2 HIS A 50 -3.167 0.593 -3.076 1.00 0.00 N ATOM 0 H HIS A 50 -0.049 5.606 -1.707 1.00 0.00 H new ATOM 0 HA HIS A 50 -0.869 4.901 -4.291 1.00 0.00 H new ATOM 0 HB2 HIS A 50 0.173 3.171 -3.119 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.649 3.540 -1.616 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -2.854 3.376 -4.616 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -1.519 0.735 -1.627 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.372 1.326 -4.682 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -3.588 -0.314 -2.876 1.00 0.00 H new ATOM 348 N LEU A 51 -3.376 5.111 -2.150 1.00 0.00 N ATOM 349 CA LEU A 51 -4.862 5.190 -2.118 1.00 0.00 C ATOM 350 C LEU A 51 -5.307 6.473 -2.822 1.00 0.00 C ATOM 351 O LEU A 51 -6.225 6.470 -3.617 1.00 0.00 O ATOM 352 CB LEU A 51 -5.354 5.200 -0.670 1.00 0.00 C ATOM 353 CG LEU A 51 -4.291 4.585 0.243 1.00 0.00 C ATOM 354 CD1 LEU A 51 -4.781 4.619 1.692 1.00 0.00 C ATOM 355 CD2 LEU A 51 -4.037 3.135 -0.175 1.00 0.00 C ATOM 0 H LEU A 51 -2.910 5.256 -1.255 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.284 4.323 -2.627 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.569 6.222 -0.356 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.285 4.639 -0.589 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.366 5.155 0.159 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.024 4.181 2.342 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.963 5.651 1.991 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.706 4.049 1.777 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.280 2.696 0.475 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.962 2.565 -0.091 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.688 3.110 -1.207 1.00 0.00 H new ATOM 367 N ARG A 52 -4.654 7.569 -2.546 1.00 0.00 N ATOM 368 CA ARG A 52 -5.034 8.845 -3.213 1.00 0.00 C ATOM 369 C ARG A 52 -4.671 8.751 -4.695 1.00 0.00 C ATOM 370 O ARG A 52 -5.128 9.528 -5.510 1.00 0.00 O ATOM 371 CB ARG A 52 -4.272 10.007 -2.572 1.00 0.00 C ATOM 372 CG ARG A 52 -4.188 9.794 -1.060 1.00 0.00 C ATOM 373 CD ARG A 52 -4.398 11.128 -0.343 1.00 0.00 C ATOM 374 NE ARG A 52 -3.746 12.219 -1.121 1.00 0.00 N ATOM 375 CZ ARG A 52 -2.456 12.397 -1.039 1.00 0.00 C ATOM 376 NH1 ARG A 52 -1.737 11.621 -0.276 1.00 0.00 N ATOM 377 NH2 ARG A 52 -1.884 13.353 -1.720 1.00 0.00 N ATOM 0 H ARG A 52 -3.876 7.635 -1.889 1.00 0.00 H new ATOM 0 HA ARG A 52 -6.105 9.017 -3.102 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -3.270 10.076 -2.996 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -4.775 10.949 -2.789 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.943 9.075 -0.741 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -3.217 9.376 -0.795 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -5.463 11.331 -0.235 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -3.978 11.083 0.662 1.00 0.00 H new ATOM 0 HE ARG A 52 -4.308 12.826 -1.717 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -2.183 10.874 0.257 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -0.729 11.761 -0.212 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.446 13.961 -2.316 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -0.876 13.492 -1.656 1.00 0.00 H new ATOM 391 N THR A 53 -3.850 7.799 -5.047 1.00 0.00 N ATOM 392 CA THR A 53 -3.451 7.641 -6.473 1.00 0.00 C ATOM 393 C THR A 53 -4.202 6.452 -7.080 1.00 0.00 C ATOM 394 O THR A 53 -4.128 6.199 -8.266 1.00 0.00 O ATOM 395 CB THR A 53 -1.938 7.397 -6.554 1.00 0.00 C ATOM 396 OG1 THR A 53 -1.410 8.094 -7.673 1.00 0.00 O ATOM 397 CG2 THR A 53 -1.661 5.900 -6.707 1.00 0.00 C ATOM 0 H THR A 53 -3.438 7.122 -4.405 1.00 0.00 H new ATOM 0 HA THR A 53 -3.699 8.546 -7.028 1.00 0.00 H new ATOM 0 HB THR A 53 -1.464 7.756 -5.640 1.00 0.00 H new ATOM 0 HG1 THR A 53 -0.443 7.942 -7.727 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.585 5.733 -6.764 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.066 5.365 -5.848 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.134 5.534 -7.618 1.00 0.00 H new ATOM 405 N HIS A 54 -4.924 5.722 -6.273 1.00 0.00 N ATOM 406 CA HIS A 54 -5.680 4.550 -6.800 1.00 0.00 C ATOM 407 C HIS A 54 -6.181 4.861 -8.212 1.00 0.00 C ATOM 408 O HIS A 54 -5.647 4.379 -9.191 1.00 0.00 O ATOM 409 CB HIS A 54 -6.876 4.264 -5.888 1.00 0.00 C ATOM 410 CG HIS A 54 -6.775 2.865 -5.344 1.00 0.00 C ATOM 411 ND1 HIS A 54 -6.645 1.759 -6.169 1.00 0.00 N ATOM 412 CD2 HIS A 54 -6.790 2.376 -4.061 1.00 0.00 C ATOM 413 CE1 HIS A 54 -6.589 0.669 -5.381 1.00 0.00 C ATOM 414 NE2 HIS A 54 -6.673 0.989 -4.087 1.00 0.00 N ATOM 0 H HIS A 54 -5.023 5.887 -5.271 1.00 0.00 H new ATOM 0 HA HIS A 54 -5.026 3.678 -6.829 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -6.901 4.982 -5.069 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -7.806 4.382 -6.444 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -6.879 2.976 -3.168 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -6.488 -0.341 -5.750 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -6.655 0.354 -3.289 1.00 0.00 H new ATOM 422 N GLY A 55 -7.203 5.665 -8.324 1.00 0.00 N ATOM 423 CA GLY A 55 -7.738 6.007 -9.672 1.00 0.00 C ATOM 424 C GLY A 55 -9.180 6.500 -9.540 1.00 0.00 C ATOM 425 O GLY A 55 -10.035 5.957 -10.220 1.00 0.00 O ATOM 426 OXT GLY A 55 -9.404 7.413 -8.762 1.00 0.00 O ATOM 0 H GLY A 55 -7.690 6.100 -7.540 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -7.121 6.777 -10.135 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -7.700 5.133 -10.322 1.00 0.00 H new TER 430 GLY A 55 HETATM 431 ZN ZN A 84 -5.062 -0.111 -3.442 1.00 0.00 ZN