USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 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 50 HIS HE2 : A 50 HIS NE2 : A 84 ZNZN :(H bumps) USER MOD Single : A 30 LYS NZ :NH3+ 150:sc= -0.0877 (180deg=-0.626) USER MOD Single : A 33 SER OG : rot -84:sc= 0.101 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -14.3! C(o=-14!,f=-9.6!) USER MOD Single : A 41 SER OG : rot -120:sc= -1.1 USER MOD Single : A 45 SER OG : rot 180:sc= -0.228 USER MOD Single : A 47 MET CE :methyl -166:sc= 0 (180deg=-0.204) USER MOD Single : A 48 THR OG1 : rot -84:sc= -0.566 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 Single : A 54 HIS : no HD1:sc= -1.58 X(o=-1.6,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 29 5.375 -8.680 10.398 1.00 0.00 N ATOM 2 CA GLU A 29 6.095 -8.242 9.169 1.00 0.00 C ATOM 3 C GLU A 29 5.478 -8.925 7.947 1.00 0.00 C ATOM 4 O GLU A 29 5.917 -8.733 6.830 1.00 0.00 O ATOM 5 CB GLU A 29 7.572 -8.627 9.281 1.00 0.00 C ATOM 6 CG GLU A 29 8.412 -7.366 9.501 1.00 0.00 C ATOM 7 CD GLU A 29 9.871 -7.758 9.742 1.00 0.00 C ATOM 8 OE1 GLU A 29 10.225 -8.877 9.413 1.00 0.00 O ATOM 9 OE2 GLU A 29 10.608 -6.931 10.255 1.00 0.00 O ATOM 0 HA GLU A 29 6.009 -7.161 9.061 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.716 -9.322 10.108 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.895 -9.139 8.375 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.339 -6.712 8.632 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.029 -6.806 10.354 1.00 0.00 H new ATOM 18 N LYS A 30 4.463 -9.720 8.149 1.00 0.00 N ATOM 19 CA LYS A 30 3.818 -10.413 6.997 1.00 0.00 C ATOM 20 C LYS A 30 3.635 -9.421 5.846 1.00 0.00 C ATOM 21 O LYS A 30 3.516 -8.231 6.057 1.00 0.00 O ATOM 22 CB LYS A 30 2.452 -10.952 7.430 1.00 0.00 C ATOM 23 CG LYS A 30 1.602 -9.806 7.982 1.00 0.00 C ATOM 24 CD LYS A 30 0.145 -10.261 8.102 1.00 0.00 C ATOM 25 CE LYS A 30 -0.784 -9.074 7.844 1.00 0.00 C ATOM 26 NZ LYS A 30 -0.660 -8.644 6.422 1.00 0.00 N ATOM 0 H LYS A 30 4.052 -9.920 9.061 1.00 0.00 H new ATOM 0 HA LYS A 30 4.447 -11.240 6.667 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.948 -11.417 6.583 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.578 -11.724 8.189 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.979 -9.497 8.957 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.670 -8.939 7.324 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.058 -11.058 7.386 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.038 -10.671 9.095 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.815 -9.352 8.062 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.529 -8.248 8.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.563 -8.240 6.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.088 -7.927 6.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.419 -9.465 5.831 1.00 0.00 H new ATOM 40 N PRO A 31 3.611 -9.912 4.635 1.00 0.00 N ATOM 41 CA PRO A 31 3.439 -9.062 3.425 1.00 0.00 C ATOM 42 C PRO A 31 2.351 -8.000 3.618 1.00 0.00 C ATOM 43 O PRO A 31 1.452 -8.157 4.419 1.00 0.00 O ATOM 44 CB PRO A 31 3.030 -10.058 2.342 1.00 0.00 C ATOM 45 CG PRO A 31 3.618 -11.366 2.760 1.00 0.00 C ATOM 46 CD PRO A 31 3.746 -11.336 4.287 1.00 0.00 C ATOM 0 HA PRO A 31 4.344 -8.505 3.184 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.945 -10.124 2.259 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.406 -9.753 1.366 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.982 -12.193 2.443 1.00 0.00 H new ATOM 0 HG3 PRO A 31 4.592 -11.516 2.295 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.971 -11.937 4.763 1.00 0.00 H new ATOM 0 HD3 PRO A 31 4.706 -11.736 4.614 1.00 0.00 H new ATOM 54 N PHE A 32 2.428 -6.921 2.890 1.00 0.00 N ATOM 55 CA PHE A 32 1.398 -5.852 3.033 1.00 0.00 C ATOM 56 C PHE A 32 0.886 -5.450 1.649 1.00 0.00 C ATOM 57 O PHE A 32 1.334 -4.482 1.069 1.00 0.00 O ATOM 58 CB PHE A 32 2.018 -4.635 3.721 1.00 0.00 C ATOM 59 CG PHE A 32 1.989 -4.836 5.218 1.00 0.00 C ATOM 60 CD1 PHE A 32 2.951 -5.645 5.834 1.00 0.00 C ATOM 61 CD2 PHE A 32 0.999 -4.215 5.988 1.00 0.00 C ATOM 62 CE1 PHE A 32 2.923 -5.833 7.221 1.00 0.00 C ATOM 63 CE2 PHE A 32 0.971 -4.403 7.375 1.00 0.00 C ATOM 64 CZ PHE A 32 1.933 -5.212 7.991 1.00 0.00 C ATOM 0 H PHE A 32 3.158 -6.732 2.203 1.00 0.00 H new ATOM 0 HA PHE A 32 0.568 -6.225 3.634 1.00 0.00 H new ATOM 0 HB2 PHE A 32 3.044 -4.495 3.382 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.468 -3.733 3.453 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.715 -6.124 5.239 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.257 -3.591 5.512 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.665 -6.457 7.697 1.00 0.00 H new ATOM 0 HE2 PHE A 32 0.207 -3.924 7.970 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.911 -5.357 9.061 1.00 0.00 H new ATOM 74 N SER A 33 -0.050 -6.188 1.116 1.00 0.00 N ATOM 75 CA SER A 33 -0.588 -5.848 -0.230 1.00 0.00 C ATOM 76 C SER A 33 -1.727 -4.838 -0.084 1.00 0.00 C ATOM 77 O SER A 33 -2.297 -4.680 0.977 1.00 0.00 O ATOM 78 CB SER A 33 -1.115 -7.116 -0.904 1.00 0.00 C ATOM 79 OG SER A 33 -1.472 -8.063 0.093 1.00 0.00 O ATOM 0 H SER A 33 -0.464 -7.010 1.555 1.00 0.00 H new ATOM 0 HA SER A 33 0.206 -5.415 -0.839 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.980 -6.880 -1.524 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.355 -7.534 -1.564 1.00 0.00 H new ATOM 0 HG SER A 33 -0.676 -8.563 0.369 1.00 0.00 H new ATOM 85 N CYS A 34 -2.065 -4.153 -1.142 1.00 0.00 N ATOM 86 CA CYS A 34 -3.168 -3.155 -1.060 1.00 0.00 C ATOM 87 C CYS A 34 -4.507 -3.887 -0.957 1.00 0.00 C ATOM 88 O CYS A 34 -4.565 -5.100 -0.954 1.00 0.00 O ATOM 89 CB CYS A 34 -3.159 -2.280 -2.313 1.00 0.00 C ATOM 90 SG CYS A 34 -4.605 -1.190 -2.296 1.00 0.00 S ATOM 0 H CYS A 34 -1.626 -4.241 -2.058 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.027 -2.527 -0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.244 -1.688 -2.350 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.171 -2.905 -3.206 1.00 0.00 H new ATOM 95 N SER A 35 -5.587 -3.159 -0.871 1.00 0.00 N ATOM 96 CA SER A 35 -6.919 -3.813 -0.763 1.00 0.00 C ATOM 97 C SER A 35 -7.419 -4.202 -2.157 1.00 0.00 C ATOM 98 O SER A 35 -7.945 -5.279 -2.358 1.00 0.00 O ATOM 99 CB SER A 35 -7.912 -2.844 -0.120 1.00 0.00 C ATOM 100 OG SER A 35 -8.624 -3.517 0.909 1.00 0.00 O ATOM 0 H SER A 35 -5.603 -2.139 -0.871 1.00 0.00 H new ATOM 0 HA SER A 35 -6.831 -4.709 -0.148 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.384 -1.983 0.290 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.606 -2.465 -0.870 1.00 0.00 H new ATOM 0 HG SER A 35 -9.260 -2.899 1.325 1.00 0.00 H new ATOM 106 N LEU A 36 -7.265 -3.335 -3.124 1.00 0.00 N ATOM 107 CA LEU A 36 -7.740 -3.667 -4.497 1.00 0.00 C ATOM 108 C LEU A 36 -6.698 -3.234 -5.532 1.00 0.00 C ATOM 109 O LEU A 36 -6.712 -2.118 -6.008 1.00 0.00 O ATOM 110 CB LEU A 36 -9.056 -2.935 -4.769 1.00 0.00 C ATOM 111 CG LEU A 36 -9.996 -3.850 -5.553 1.00 0.00 C ATOM 112 CD1 LEU A 36 -11.388 -3.221 -5.614 1.00 0.00 C ATOM 113 CD2 LEU A 36 -9.458 -4.038 -6.974 1.00 0.00 C ATOM 0 H LEU A 36 -6.833 -2.417 -3.022 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.892 -4.744 -4.571 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -9.521 -2.639 -3.829 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.867 -2.022 -5.333 1.00 0.00 H new ATOM 0 HG LEU A 36 -10.057 -4.818 -5.056 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -12.058 -3.874 -6.173 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -11.772 -3.088 -4.603 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -11.328 -2.252 -6.110 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.128 -4.691 -7.533 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -9.396 -3.070 -7.471 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -8.466 -4.488 -6.931 1.00 0.00 H new ATOM 125 N CYS A 37 -5.804 -4.116 -5.890 1.00 0.00 N ATOM 126 CA CYS A 37 -4.765 -3.768 -6.904 1.00 0.00 C ATOM 127 C CYS A 37 -3.517 -4.625 -6.673 1.00 0.00 C ATOM 128 O CYS A 37 -3.093 -4.826 -5.552 1.00 0.00 O ATOM 129 CB CYS A 37 -4.391 -2.287 -6.786 1.00 0.00 C ATOM 130 SG CYS A 37 -4.423 -1.786 -5.047 1.00 0.00 S ATOM 0 H CYS A 37 -5.748 -5.066 -5.523 1.00 0.00 H new ATOM 0 HA CYS A 37 -5.164 -3.959 -7.900 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.399 -2.118 -7.205 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.088 -1.679 -7.362 1.00 0.00 H new ATOM 135 N PRO A 38 -2.933 -5.125 -7.730 1.00 0.00 N ATOM 136 CA PRO A 38 -1.712 -5.976 -7.650 1.00 0.00 C ATOM 137 C PRO A 38 -0.467 -5.168 -7.273 1.00 0.00 C ATOM 138 O PRO A 38 0.405 -4.936 -8.087 1.00 0.00 O ATOM 139 CB PRO A 38 -1.568 -6.547 -9.063 1.00 0.00 C ATOM 140 CG PRO A 38 -2.272 -5.579 -9.956 1.00 0.00 C ATOM 141 CD PRO A 38 -3.378 -4.932 -9.120 1.00 0.00 C ATOM 0 HA PRO A 38 -1.805 -6.741 -6.879 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.519 -6.647 -9.341 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.012 -7.540 -9.133 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -1.580 -4.825 -10.331 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.691 -6.088 -10.824 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.493 -3.875 -9.359 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.343 -5.406 -9.300 1.00 0.00 H new ATOM 149 N GLN A 39 -0.377 -4.739 -6.043 1.00 0.00 N ATOM 150 CA GLN A 39 0.810 -3.948 -5.615 1.00 0.00 C ATOM 151 C GLN A 39 1.025 -4.130 -4.112 1.00 0.00 C ATOM 152 O GLN A 39 0.146 -4.570 -3.399 1.00 0.00 O ATOM 153 CB GLN A 39 0.572 -2.467 -5.920 1.00 0.00 C ATOM 154 CG GLN A 39 -0.566 -1.944 -5.042 1.00 0.00 C ATOM 155 CD GLN A 39 -1.174 -0.695 -5.684 1.00 0.00 C ATOM 156 OE1 GLN A 39 -1.026 -0.473 -6.870 1.00 0.00 O ATOM 157 NE2 GLN A 39 -1.856 0.134 -4.945 1.00 0.00 N ATOM 0 H GLN A 39 -1.075 -4.903 -5.317 1.00 0.00 H new ATOM 0 HA GLN A 39 1.692 -4.293 -6.154 1.00 0.00 H new ATOM 0 HB2 GLN A 39 1.481 -1.895 -5.734 1.00 0.00 H new ATOM 0 HB3 GLN A 39 0.323 -2.337 -6.973 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.330 -2.713 -4.922 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.192 -1.708 -4.046 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.980 -0.053 -3.950 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.266 0.970 -5.362 1.00 0.00 H new ATOM 166 N ARG A 40 2.188 -3.794 -3.624 1.00 0.00 N ATOM 167 CA ARG A 40 2.452 -3.950 -2.166 1.00 0.00 C ATOM 168 C ARG A 40 3.270 -2.762 -1.661 1.00 0.00 C ATOM 169 O ARG A 40 4.091 -2.212 -2.369 1.00 0.00 O ATOM 170 CB ARG A 40 3.228 -5.245 -1.920 1.00 0.00 C ATOM 171 CG ARG A 40 4.414 -5.323 -2.883 1.00 0.00 C ATOM 172 CD ARG A 40 5.003 -6.735 -2.854 1.00 0.00 C ATOM 173 NE ARG A 40 6.394 -6.704 -3.385 1.00 0.00 N ATOM 174 CZ ARG A 40 7.241 -7.638 -3.050 1.00 0.00 C ATOM 175 NH1 ARG A 40 6.869 -8.598 -2.248 1.00 0.00 N ATOM 176 NH2 ARG A 40 8.460 -7.612 -3.515 1.00 0.00 N ATOM 0 H ARG A 40 2.964 -3.420 -4.170 1.00 0.00 H new ATOM 0 HA ARG A 40 1.503 -3.989 -1.632 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.581 -5.279 -0.889 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.574 -6.105 -2.062 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.092 -5.072 -3.894 1.00 0.00 H new ATOM 0 HG3 ARG A 40 5.174 -4.595 -2.600 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.000 -7.121 -1.835 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.389 -7.409 -3.452 1.00 0.00 H new ATOM 0 HE ARG A 40 6.684 -5.953 -4.011 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.917 -8.618 -1.884 1.00 0.00 H new ATOM 0 HH12 ARG A 40 7.531 -9.329 -1.986 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.751 -6.861 -4.141 1.00 0.00 H new ATOM 0 HH22 ARG A 40 9.122 -8.343 -3.253 1.00 0.00 H new ATOM 190 N SER A 41 3.051 -2.361 -0.439 1.00 0.00 N ATOM 191 CA SER A 41 3.815 -1.207 0.115 1.00 0.00 C ATOM 192 C SER A 41 4.492 -1.624 1.423 1.00 0.00 C ATOM 193 O SER A 41 4.095 -2.579 2.062 1.00 0.00 O ATOM 194 CB SER A 41 2.859 -0.044 0.384 1.00 0.00 C ATOM 195 OG SER A 41 1.692 -0.201 -0.412 1.00 0.00 O ATOM 0 H SER A 41 2.376 -2.782 0.200 1.00 0.00 H new ATOM 0 HA SER A 41 4.573 -0.895 -0.603 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.591 -0.015 1.440 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.346 0.903 0.153 1.00 0.00 H new ATOM 0 HG SER A 41 1.594 0.573 -1.005 1.00 0.00 H new ATOM 201 N ARG A 42 5.510 -0.915 1.827 1.00 0.00 N ATOM 202 CA ARG A 42 6.211 -1.272 3.093 1.00 0.00 C ATOM 203 C ARG A 42 5.562 -0.530 4.263 1.00 0.00 C ATOM 204 O ARG A 42 4.868 -1.111 5.072 1.00 0.00 O ATOM 205 CB ARG A 42 7.685 -0.872 2.991 1.00 0.00 C ATOM 206 CG ARG A 42 8.492 -2.039 2.418 1.00 0.00 C ATOM 207 CD ARG A 42 9.921 -1.578 2.123 1.00 0.00 C ATOM 208 NE ARG A 42 9.886 -0.424 1.179 1.00 0.00 N ATOM 209 CZ ARG A 42 10.267 0.762 1.574 1.00 0.00 C ATOM 210 NH1 ARG A 42 10.680 0.947 2.798 1.00 0.00 N ATOM 211 NH2 ARG A 42 10.234 1.766 0.741 1.00 0.00 N ATOM 0 H ARG A 42 5.887 -0.104 1.336 1.00 0.00 H new ATOM 0 HA ARG A 42 6.136 -2.347 3.258 1.00 0.00 H new ATOM 0 HB2 ARG A 42 7.791 0.005 2.353 1.00 0.00 H new ATOM 0 HB3 ARG A 42 8.068 -0.599 3.975 1.00 0.00 H new ATOM 0 HG2 ARG A 42 8.505 -2.868 3.126 1.00 0.00 H new ATOM 0 HG3 ARG A 42 8.022 -2.406 1.506 1.00 0.00 H new ATOM 0 HD2 ARG A 42 10.420 -1.290 3.048 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.497 -2.397 1.692 1.00 0.00 H new ATOM 0 HE ARG A 42 9.563 -0.561 0.221 1.00 0.00 H new ATOM 0 HH11 ARG A 42 10.706 0.164 3.451 1.00 0.00 H new ATOM 0 HH12 ARG A 42 10.976 1.875 3.102 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.911 1.624 -0.216 1.00 0.00 H new ATOM 0 HH22 ARG A 42 10.531 2.693 1.047 1.00 0.00 H new ATOM 225 N ASP A 43 5.783 0.754 4.358 1.00 0.00 N ATOM 226 CA ASP A 43 5.181 1.533 5.476 1.00 0.00 C ATOM 227 C ASP A 43 3.834 2.108 5.032 1.00 0.00 C ATOM 228 O ASP A 43 3.601 2.334 3.861 1.00 0.00 O ATOM 229 CB ASP A 43 6.119 2.678 5.861 1.00 0.00 C ATOM 230 CG ASP A 43 5.631 3.325 7.158 1.00 0.00 C ATOM 231 OD1 ASP A 43 4.709 4.121 7.089 1.00 0.00 O ATOM 232 OD2 ASP A 43 6.186 3.012 8.198 1.00 0.00 O ATOM 0 H ASP A 43 6.354 1.296 3.710 1.00 0.00 H new ATOM 0 HA ASP A 43 5.032 0.878 6.335 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.134 2.303 5.989 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.152 3.419 5.063 1.00 0.00 H new ATOM 237 N PHE A 44 2.945 2.348 5.956 1.00 0.00 N ATOM 238 CA PHE A 44 1.616 2.909 5.583 1.00 0.00 C ATOM 239 C PHE A 44 1.814 4.246 4.867 1.00 0.00 C ATOM 240 O PHE A 44 1.087 4.585 3.954 1.00 0.00 O ATOM 241 CB PHE A 44 0.776 3.124 6.844 1.00 0.00 C ATOM 242 CG PHE A 44 -0.689 3.088 6.483 1.00 0.00 C ATOM 243 CD1 PHE A 44 -1.243 1.932 5.919 1.00 0.00 C ATOM 244 CD2 PHE A 44 -1.494 4.211 6.710 1.00 0.00 C ATOM 245 CE1 PHE A 44 -2.602 1.899 5.583 1.00 0.00 C ATOM 246 CE2 PHE A 44 -2.853 4.178 6.374 1.00 0.00 C ATOM 247 CZ PHE A 44 -3.407 3.021 5.810 1.00 0.00 C ATOM 0 H PHE A 44 3.081 2.180 6.953 1.00 0.00 H new ATOM 0 HA PHE A 44 1.100 2.213 4.922 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.000 2.351 7.579 1.00 0.00 H new ATOM 0 HB3 PHE A 44 1.026 4.081 7.302 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.622 1.066 5.743 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.067 5.103 7.144 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -3.029 1.007 5.148 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -3.474 5.044 6.549 1.00 0.00 H new ATOM 0 HZ PHE A 44 -4.455 2.995 5.551 1.00 0.00 H new ATOM 257 N SER A 45 2.795 5.009 5.270 1.00 0.00 N ATOM 258 CA SER A 45 3.036 6.320 4.605 1.00 0.00 C ATOM 259 C SER A 45 3.064 6.116 3.090 1.00 0.00 C ATOM 260 O SER A 45 2.470 6.865 2.341 1.00 0.00 O ATOM 261 CB SER A 45 4.377 6.890 5.069 1.00 0.00 C ATOM 262 OG SER A 45 5.342 6.715 4.040 1.00 0.00 O ATOM 0 H SER A 45 3.437 4.781 6.029 1.00 0.00 H new ATOM 0 HA SER A 45 2.239 7.016 4.867 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.272 7.948 5.309 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.704 6.387 5.979 1.00 0.00 H new ATOM 0 HG SER A 45 6.203 7.081 4.333 1.00 0.00 H new ATOM 268 N ALA A 46 3.745 5.100 2.635 1.00 0.00 N ATOM 269 CA ALA A 46 3.805 4.840 1.170 1.00 0.00 C ATOM 270 C ALA A 46 2.506 4.167 0.728 1.00 0.00 C ATOM 271 O ALA A 46 2.029 4.373 -0.371 1.00 0.00 O ATOM 272 CB ALA A 46 4.988 3.919 0.863 1.00 0.00 C ATOM 0 H ALA A 46 4.262 4.439 3.215 1.00 0.00 H new ATOM 0 HA ALA A 46 3.932 5.781 0.634 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.032 3.729 -0.209 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.914 4.396 1.185 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.862 2.976 1.394 1.00 0.00 H new ATOM 278 N MET A 47 1.926 3.366 1.580 1.00 0.00 N ATOM 279 CA MET A 47 0.654 2.683 1.215 1.00 0.00 C ATOM 280 C MET A 47 -0.480 3.708 1.192 1.00 0.00 C ATOM 281 O MET A 47 -1.449 3.561 0.474 1.00 0.00 O ATOM 282 CB MET A 47 0.342 1.599 2.250 1.00 0.00 C ATOM 283 CG MET A 47 -0.411 0.449 1.576 1.00 0.00 C ATOM 284 SD MET A 47 -1.667 -0.194 2.710 1.00 0.00 S ATOM 285 CE MET A 47 -1.360 -1.953 2.415 1.00 0.00 C ATOM 0 H MET A 47 2.279 3.155 2.514 1.00 0.00 H new ATOM 0 HA MET A 47 0.753 2.226 0.231 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.266 1.231 2.696 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.258 2.016 3.059 1.00 0.00 H new ATOM 0 HG2 MET A 47 -0.880 0.797 0.656 1.00 0.00 H new ATOM 0 HG3 MET A 47 0.285 -0.343 1.299 1.00 0.00 H new ATOM 0 HE1 MET A 47 -2.184 -2.539 2.822 1.00 0.00 H new ATOM 0 HE2 MET A 47 -1.280 -2.134 1.343 1.00 0.00 H new ATOM 0 HE3 MET A 47 -0.430 -2.247 2.902 1.00 0.00 H new ATOM 295 N THR A 48 -0.365 4.749 1.971 1.00 0.00 N ATOM 296 CA THR A 48 -1.435 5.784 1.990 1.00 0.00 C ATOM 297 C THR A 48 -1.410 6.561 0.674 1.00 0.00 C ATOM 298 O THR A 48 -2.413 6.691 0.000 1.00 0.00 O ATOM 299 CB THR A 48 -1.197 6.749 3.151 1.00 0.00 C ATOM 300 OG1 THR A 48 0.192 7.032 3.253 1.00 0.00 O ATOM 301 CG2 THR A 48 -1.689 6.116 4.454 1.00 0.00 C ATOM 0 H THR A 48 0.423 4.927 2.594 1.00 0.00 H new ATOM 0 HA THR A 48 -2.404 5.300 2.114 1.00 0.00 H new ATOM 0 HB THR A 48 -1.744 7.675 2.972 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.632 6.328 3.774 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.518 6.806 5.281 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.755 5.901 4.375 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.145 5.189 4.636 1.00 0.00 H new ATOM 309 N LYS A 49 -0.270 7.071 0.295 1.00 0.00 N ATOM 310 CA LYS A 49 -0.190 7.827 -0.985 1.00 0.00 C ATOM 311 C LYS A 49 -0.785 6.962 -2.087 1.00 0.00 C ATOM 312 O LYS A 49 -1.479 7.435 -2.966 1.00 0.00 O ATOM 313 CB LYS A 49 1.272 8.127 -1.316 1.00 0.00 C ATOM 314 CG LYS A 49 1.867 9.038 -0.242 1.00 0.00 C ATOM 315 CD LYS A 49 1.502 10.494 -0.543 1.00 0.00 C ATOM 316 CE LYS A 49 2.497 11.073 -1.550 1.00 0.00 C ATOM 317 NZ LYS A 49 2.232 12.530 -1.728 1.00 0.00 N ATOM 0 H LYS A 49 0.605 6.997 0.814 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.736 8.766 -0.899 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.840 7.198 -1.374 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.343 8.606 -2.293 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.490 8.754 0.740 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.951 8.923 -0.213 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.490 10.551 -0.943 1.00 0.00 H new ATOM 0 HD3 LYS A 49 1.515 11.081 0.376 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.517 10.918 -1.200 1.00 0.00 H new ATOM 0 HE3 LYS A 49 2.406 10.556 -2.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.908 12.925 -2.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.263 12.666 -2.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.340 13.017 -0.815 1.00 0.00 H new ATOM 331 N HIS A 50 -0.519 5.689 -2.036 1.00 0.00 N ATOM 332 CA HIS A 50 -1.066 4.771 -3.066 1.00 0.00 C ATOM 333 C HIS A 50 -2.577 4.982 -3.173 1.00 0.00 C ATOM 334 O HIS A 50 -3.127 5.059 -4.254 1.00 0.00 O ATOM 335 CB HIS A 50 -0.773 3.325 -2.657 1.00 0.00 C ATOM 336 CG HIS A 50 -1.910 2.438 -3.088 1.00 0.00 C ATOM 337 ND1 HIS A 50 -2.767 2.787 -4.120 1.00 0.00 N ATOM 338 CD2 HIS A 50 -2.352 1.223 -2.628 1.00 0.00 C ATOM 339 CE1 HIS A 50 -3.673 1.803 -4.244 1.00 0.00 C ATOM 340 NE2 HIS A 50 -3.466 0.824 -3.360 1.00 0.00 N ATOM 0 H HIS A 50 0.057 5.244 -1.321 1.00 0.00 H new ATOM 0 HA HIS A 50 -0.602 4.975 -4.031 1.00 0.00 H new ATOM 0 HB2 HIS A 50 0.157 2.989 -3.114 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.638 3.262 -1.577 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -2.719 3.636 -4.683 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -1.904 0.662 -1.821 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.472 1.804 -4.971 1.00 0.00 H new ATOM 348 N LEU A 51 -3.256 5.079 -2.061 1.00 0.00 N ATOM 349 CA LEU A 51 -4.730 5.287 -2.114 1.00 0.00 C ATOM 350 C LEU A 51 -5.019 6.607 -2.827 1.00 0.00 C ATOM 351 O LEU A 51 -5.869 6.685 -3.690 1.00 0.00 O ATOM 352 CB LEU A 51 -5.297 5.331 -0.694 1.00 0.00 C ATOM 353 CG LEU A 51 -4.482 4.411 0.215 1.00 0.00 C ATOM 354 CD1 LEU A 51 -5.108 4.383 1.610 1.00 0.00 C ATOM 355 CD2 LEU A 51 -4.476 2.996 -0.368 1.00 0.00 C ATOM 0 H LEU A 51 -2.856 5.023 -1.124 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.199 4.466 -2.656 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.270 6.352 -0.313 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.342 5.020 -0.699 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.460 4.783 0.284 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.526 3.727 2.257 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.114 5.390 2.026 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.131 4.012 1.542 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.895 2.338 0.279 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.499 2.626 -0.437 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.029 3.014 -1.362 1.00 0.00 H new ATOM 367 N ARG A 52 -4.307 7.646 -2.484 1.00 0.00 N ATOM 368 CA ARG A 52 -4.533 8.952 -3.159 1.00 0.00 C ATOM 369 C ARG A 52 -4.007 8.853 -4.591 1.00 0.00 C ATOM 370 O ARG A 52 -4.372 9.623 -5.456 1.00 0.00 O ATOM 371 CB ARG A 52 -3.781 10.057 -2.412 1.00 0.00 C ATOM 372 CG ARG A 52 -4.387 10.236 -1.018 1.00 0.00 C ATOM 373 CD ARG A 52 -3.666 11.373 -0.291 1.00 0.00 C ATOM 374 NE ARG A 52 -3.742 12.615 -1.112 1.00 0.00 N ATOM 375 CZ ARG A 52 -2.814 13.525 -1.006 1.00 0.00 C ATOM 376 NH1 ARG A 52 -1.817 13.348 -0.183 1.00 0.00 N ATOM 377 NH2 ARG A 52 -2.881 14.613 -1.724 1.00 0.00 N ATOM 0 H ARG A 52 -3.581 7.645 -1.767 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.597 9.190 -3.164 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -2.725 9.801 -2.331 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -3.841 10.992 -2.969 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -5.451 10.458 -1.098 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -4.297 9.311 -0.449 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -4.121 11.541 0.685 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -2.625 11.104 -0.115 1.00 0.00 H new ATOM 0 HE ARG A 52 -4.520 12.753 -1.757 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -1.763 12.498 0.378 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -1.091 14.060 -0.100 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -3.659 14.752 -2.368 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -2.155 15.325 -1.641 1.00 0.00 H new ATOM 391 N THR A 53 -3.154 7.898 -4.840 1.00 0.00 N ATOM 392 CA THR A 53 -2.597 7.726 -6.209 1.00 0.00 C ATOM 393 C THR A 53 -3.350 6.596 -6.918 1.00 0.00 C ATOM 394 O THR A 53 -3.132 6.325 -8.083 1.00 0.00 O ATOM 395 CB THR A 53 -1.105 7.380 -6.110 1.00 0.00 C ATOM 396 OG1 THR A 53 -0.374 8.183 -7.025 1.00 0.00 O ATOM 397 CG2 THR A 53 -0.890 5.901 -6.446 1.00 0.00 C ATOM 0 H THR A 53 -2.818 7.227 -4.150 1.00 0.00 H new ATOM 0 HA THR A 53 -2.713 8.649 -6.777 1.00 0.00 H new ATOM 0 HB THR A 53 -0.758 7.571 -5.094 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.579 7.965 -6.962 1.00 0.00 H new ATOM 0 HG21 THR A 53 0.171 5.662 -6.374 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.450 5.283 -5.744 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.238 5.704 -7.460 1.00 0.00 H new ATOM 405 N HIS A 54 -4.233 5.933 -6.218 1.00 0.00 N ATOM 406 CA HIS A 54 -5.003 4.816 -6.840 1.00 0.00 C ATOM 407 C HIS A 54 -5.203 5.097 -8.331 1.00 0.00 C ATOM 408 O HIS A 54 -4.910 4.272 -9.173 1.00 0.00 O ATOM 409 CB HIS A 54 -6.369 4.697 -6.157 1.00 0.00 C ATOM 410 CG HIS A 54 -6.547 3.306 -5.612 1.00 0.00 C ATOM 411 ND1 HIS A 54 -6.477 2.182 -6.419 1.00 0.00 N ATOM 412 CD2 HIS A 54 -6.798 2.841 -4.344 1.00 0.00 C ATOM 413 CE1 HIS A 54 -6.684 1.106 -5.637 1.00 0.00 C ATOM 414 NE2 HIS A 54 -6.885 1.452 -4.364 1.00 0.00 N ATOM 0 H HIS A 54 -4.454 6.118 -5.240 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.451 3.884 -6.718 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -6.447 5.426 -5.351 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -7.163 4.923 -6.869 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -6.911 3.459 -3.465 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -6.687 0.087 -5.996 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -7.064 0.831 -3.575 1.00 0.00 H new ATOM 422 N GLY A 55 -5.700 6.257 -8.664 1.00 0.00 N ATOM 423 CA GLY A 55 -5.917 6.589 -10.100 1.00 0.00 C ATOM 424 C GLY A 55 -5.413 8.005 -10.380 1.00 0.00 C ATOM 425 O GLY A 55 -5.445 8.408 -11.531 1.00 0.00 O ATOM 426 OXT GLY A 55 -5.004 8.664 -9.437 1.00 0.00 O ATOM 0 H GLY A 55 -5.965 6.988 -8.004 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.392 5.873 -10.733 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.976 6.514 -10.345 1.00 0.00 H new TER 430 GLY A 55 HETATM 431 ZN ZN A 84 -5.283 0.185 -4.081 1.00 0.00 ZN