USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 220 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 16 GLN : amide:sc= 0.697 K(o=1.9,f=-4.4) USER MOD Set 1.2: A 19 SER OG : rot 154:sc= 1.16 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0.0417 USER MOD Single : A 21 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.207) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N LEU A 2 -3.658 14.368 -5.455 1.00 0.00 N ATOM 18 CA LEU A 2 -4.962 14.470 -6.097 1.00 0.00 C ATOM 19 C LEU A 2 -5.899 15.306 -5.212 1.00 0.00 C ATOM 20 O LEU A 2 -5.618 16.475 -4.950 1.00 0.00 O ATOM 21 CB LEU A 2 -5.557 13.069 -6.397 1.00 0.00 C ATOM 22 CG LEU A 2 -4.676 11.864 -6.060 1.00 0.00 C ATOM 23 CD1 LEU A 2 -3.377 11.912 -6.841 1.00 0.00 C ATOM 24 CD2 LEU A 2 -4.414 11.792 -4.563 1.00 0.00 C ATOM 0 HA LEU A 2 -4.847 14.971 -7.058 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.493 12.971 -5.847 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.805 13.024 -7.458 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.208 10.958 -6.352 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -2.767 11.046 -6.586 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.594 11.901 -7.909 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.835 12.824 -6.590 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.786 10.928 -4.345 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -3.907 12.701 -4.238 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.361 11.695 -4.032 1.00 0.00 H new ATOM 36 N SER A 3 -6.987 14.712 -4.734 1.00 0.00 N ATOM 37 CA SER A 3 -7.917 15.411 -3.864 1.00 0.00 C ATOM 38 C SER A 3 -8.320 14.511 -2.704 1.00 0.00 C ATOM 39 O SER A 3 -8.920 14.963 -1.728 1.00 0.00 O ATOM 40 CB SER A 3 -9.159 15.844 -4.647 1.00 0.00 C ATOM 41 OG SER A 3 -8.801 16.424 -5.890 1.00 0.00 O ATOM 0 H SER A 3 -7.244 13.746 -4.937 1.00 0.00 H new ATOM 0 HA SER A 3 -7.426 16.301 -3.471 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.805 14.982 -4.817 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.732 16.561 -4.059 1.00 0.00 H new ATOM 0 HG SER A 3 -9.611 16.691 -6.372 1.00 0.00 H new ATOM 47 N ARG A 4 -8.015 13.222 -2.840 1.00 0.00 N ATOM 48 CA ARG A 4 -8.370 12.239 -1.836 1.00 0.00 C ATOM 49 C ARG A 4 -7.150 11.551 -1.259 1.00 0.00 C ATOM 50 O ARG A 4 -7.105 11.199 -0.081 1.00 0.00 O ATOM 51 CB ARG A 4 -9.270 11.198 -2.490 1.00 0.00 C ATOM 52 CG ARG A 4 -8.524 10.186 -3.361 1.00 0.00 C ATOM 53 CD ARG A 4 -9.312 9.863 -4.617 1.00 0.00 C ATOM 54 NE ARG A 4 -10.577 9.198 -4.313 1.00 0.00 N ATOM 55 CZ ARG A 4 -11.016 8.101 -4.929 1.00 0.00 C ATOM 56 NH1 ARG A 4 -10.307 7.541 -5.902 1.00 0.00 N ATOM 57 NH2 ARG A 4 -12.175 7.564 -4.572 1.00 0.00 N ATOM 0 H ARG A 4 -7.519 12.839 -3.645 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.878 12.747 -1.016 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.812 10.661 -1.711 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.014 11.709 -3.101 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.547 10.586 -3.633 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.348 9.272 -2.793 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.509 10.783 -5.168 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.713 9.224 -5.266 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.163 9.600 -3.581 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.417 7.950 -6.185 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.653 6.701 -6.367 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.727 7.991 -3.828 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.514 6.724 -5.041 1.00 0.00 H new ATOM 71 N GLY A 5 -6.193 11.319 -2.127 1.00 0.00 N ATOM 72 CA GLY A 5 -4.996 10.617 -1.747 1.00 0.00 C ATOM 73 C GLY A 5 -5.084 9.173 -2.181 1.00 0.00 C ATOM 74 O GLY A 5 -4.613 8.278 -1.482 1.00 0.00 O ATOM 0 H GLY A 5 -6.223 11.609 -3.104 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.127 11.090 -2.204 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.859 10.673 -0.667 1.00 0.00 H new ATOM 78 N LYS A 6 -5.706 8.950 -3.344 1.00 0.00 N ATOM 79 CA LYS A 6 -5.867 7.602 -3.874 1.00 0.00 C ATOM 80 C LYS A 6 -4.530 6.942 -4.109 1.00 0.00 C ATOM 81 O LYS A 6 -4.449 5.726 -4.258 1.00 0.00 O ATOM 82 CB LYS A 6 -6.681 7.582 -5.144 1.00 0.00 C ATOM 83 CG LYS A 6 -6.410 8.748 -6.083 1.00 0.00 C ATOM 84 CD LYS A 6 -7.037 8.519 -7.452 1.00 0.00 C ATOM 85 CE LYS A 6 -5.982 8.412 -8.544 1.00 0.00 C ATOM 86 NZ LYS A 6 -6.069 9.541 -9.512 1.00 0.00 N ATOM 0 H LYS A 6 -6.102 9.685 -3.930 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.412 7.036 -3.118 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.482 6.651 -5.674 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.739 7.580 -4.883 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.806 9.666 -5.649 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.334 8.886 -6.193 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.633 7.607 -7.431 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.717 9.339 -7.682 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.991 8.398 -8.091 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.104 7.468 -9.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.334 9.432 -10.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.006 9.540 -9.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.928 10.441 -9.010 1.00 0.00 H new ATOM 100 N LYS A 7 -3.468 7.738 -4.083 1.00 0.00 N ATOM 101 CA LYS A 7 -2.124 7.190 -4.224 1.00 0.00 C ATOM 102 C LYS A 7 -1.977 6.062 -3.216 1.00 0.00 C ATOM 103 O LYS A 7 -1.154 5.161 -3.355 1.00 0.00 O ATOM 104 CB LYS A 7 -1.039 8.242 -3.971 1.00 0.00 C ATOM 105 CG LYS A 7 -1.540 9.572 -3.429 1.00 0.00 C ATOM 106 CD LYS A 7 -1.916 9.462 -1.962 1.00 0.00 C ATOM 107 CE LYS A 7 -0.708 9.124 -1.107 1.00 0.00 C ATOM 108 NZ LYS A 7 -0.749 9.814 0.212 1.00 0.00 N ATOM 0 H LYS A 7 -3.509 8.751 -3.967 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.995 6.836 -5.247 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.314 7.831 -3.268 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.508 8.425 -4.905 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.768 10.332 -3.553 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.405 9.899 -4.005 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.351 10.403 -1.624 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.679 8.694 -1.837 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.664 8.046 -0.951 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.202 9.407 -1.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.093 9.556 0.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.765 10.843 0.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.604 9.525 0.729 1.00 0.00 H new ATOM 122 N TRP A 8 -2.825 6.141 -2.205 1.00 0.00 N ATOM 123 CA TRP A 8 -2.880 5.145 -1.142 1.00 0.00 C ATOM 124 C TRP A 8 -3.548 3.908 -1.663 1.00 0.00 C ATOM 125 O TRP A 8 -3.104 2.796 -1.412 1.00 0.00 O ATOM 126 CB TRP A 8 -3.650 5.648 0.086 1.00 0.00 C ATOM 127 CG TRP A 8 -5.137 5.399 0.025 1.00 0.00 C ATOM 128 CD1 TRP A 8 -5.992 5.916 -0.886 1.00 0.00 C ATOM 129 CD2 TRP A 8 -5.932 4.574 0.890 1.00 0.00 C ATOM 130 NE1 TRP A 8 -7.273 5.507 -0.642 1.00 0.00 N ATOM 131 CE2 TRP A 8 -7.269 4.682 0.451 1.00 0.00 C ATOM 132 CE3 TRP A 8 -5.655 3.768 1.996 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -8.318 4.017 1.081 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -6.695 3.106 2.618 1.00 0.00 C ATOM 135 CH2 TRP A 8 -8.011 3.237 2.163 1.00 0.00 C ATOM 0 H TRP A 8 -3.498 6.899 -2.095 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.856 4.936 -0.831 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.248 5.165 0.977 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.476 6.718 0.197 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.701 6.566 -1.698 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -8.095 5.772 -1.184 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.643 3.664 2.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.335 4.113 0.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.489 2.476 3.471 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -8.802 2.711 2.677 1.00 0.00 H new ATOM 146 N THR A 9 -4.617 4.125 -2.421 1.00 0.00 N ATOM 147 CA THR A 9 -5.371 3.039 -3.008 1.00 0.00 C ATOM 148 C THR A 9 -4.408 2.144 -3.733 1.00 0.00 C ATOM 149 O THR A 9 -4.597 0.946 -3.830 1.00 0.00 O ATOM 150 CB THR A 9 -6.442 3.576 -3.955 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.726 3.115 -3.575 1.00 0.00 O ATOM 152 CG2 THR A 9 -6.224 3.187 -5.400 1.00 0.00 C ATOM 0 H THR A 9 -4.978 5.053 -2.641 1.00 0.00 H new ATOM 0 HA THR A 9 -5.886 2.474 -2.230 1.00 0.00 H new ATOM 0 HB THR A 9 -6.371 4.661 -3.877 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.398 3.472 -4.193 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.023 3.603 -6.013 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.265 3.576 -5.741 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.227 2.101 -5.489 1.00 0.00 H new ATOM 160 N GLU A 10 -3.344 2.755 -4.193 1.00 0.00 N ATOM 161 CA GLU A 10 -2.278 2.058 -4.862 1.00 0.00 C ATOM 162 C GLU A 10 -1.801 0.908 -3.987 1.00 0.00 C ATOM 163 O GLU A 10 -1.482 -0.178 -4.469 1.00 0.00 O ATOM 164 CB GLU A 10 -1.161 3.075 -5.113 1.00 0.00 C ATOM 165 CG GLU A 10 0.152 2.784 -4.392 1.00 0.00 C ATOM 166 CD GLU A 10 1.021 1.767 -5.111 1.00 0.00 C ATOM 167 OE1 GLU A 10 0.545 0.640 -5.354 1.00 0.00 O ATOM 168 OE2 GLU A 10 2.185 2.095 -5.421 1.00 0.00 O ATOM 0 H GLU A 10 -3.194 3.761 -4.112 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.605 1.633 -5.811 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.967 3.121 -6.185 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.513 4.061 -4.810 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.710 3.713 -4.280 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.066 2.420 -3.388 1.00 0.00 H new ATOM 175 N LYS A 11 -1.772 1.175 -2.693 1.00 0.00 N ATOM 176 CA LYS A 11 -1.352 0.205 -1.706 1.00 0.00 C ATOM 177 C LYS A 11 -2.416 -0.813 -1.458 1.00 0.00 C ATOM 178 O LYS A 11 -2.137 -1.962 -1.141 1.00 0.00 O ATOM 179 CB LYS A 11 -1.075 0.896 -0.410 1.00 0.00 C ATOM 180 CG LYS A 11 -0.158 2.074 -0.567 1.00 0.00 C ATOM 181 CD LYS A 11 -0.220 3.008 0.636 1.00 0.00 C ATOM 182 CE LYS A 11 -1.121 2.461 1.738 1.00 0.00 C ATOM 183 NZ LYS A 11 -1.006 3.250 2.996 1.00 0.00 N ATOM 0 H LYS A 11 -2.041 2.076 -2.299 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.459 -0.288 -2.089 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.016 1.229 0.028 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.632 0.186 0.288 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.865 1.722 -0.701 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.426 2.625 -1.468 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.785 3.158 1.031 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.587 3.984 0.319 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.156 2.470 1.398 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.860 1.422 1.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.635 2.845 3.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.023 3.220 3.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.280 4.237 2.813 1.00 0.00 H new ATOM 197 N LEU A 12 -3.641 -0.403 -1.599 1.00 0.00 N ATOM 198 CA LEU A 12 -4.730 -1.320 -1.386 1.00 0.00 C ATOM 199 C LEU A 12 -5.079 -1.899 -2.711 1.00 0.00 C ATOM 200 O LEU A 12 -5.431 -3.071 -2.834 1.00 0.00 O ATOM 201 CB LEU A 12 -5.909 -0.695 -0.706 1.00 0.00 C ATOM 202 CG LEU A 12 -5.833 0.788 -0.548 1.00 0.00 C ATOM 203 CD1 LEU A 12 -6.970 1.213 0.307 1.00 0.00 C ATOM 204 CD2 LEU A 12 -4.498 1.204 0.053 1.00 0.00 C ATOM 0 H LEU A 12 -3.913 0.546 -1.857 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.417 -2.104 -0.697 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.808 -0.939 -1.272 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.021 -1.145 0.280 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.901 1.275 -1.521 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.941 2.294 0.440 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.909 0.932 -0.170 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.896 0.725 1.279 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.468 2.289 0.158 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.380 0.742 1.033 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.688 0.880 -0.601 1.00 0.00 H new ATOM 216 N ALA A 13 -4.829 -1.104 -3.732 1.00 0.00 N ATOM 217 CA ALA A 13 -4.977 -1.598 -5.065 1.00 0.00 C ATOM 218 C ALA A 13 -4.056 -2.800 -5.148 1.00 0.00 C ATOM 219 O ALA A 13 -4.202 -3.666 -6.010 1.00 0.00 O ATOM 220 CB ALA A 13 -4.614 -0.542 -6.100 1.00 0.00 C ATOM 0 H ALA A 13 -4.528 -0.132 -3.657 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.011 -1.867 -5.281 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.739 -0.955 -7.101 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.266 0.324 -5.981 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.577 -0.237 -5.960 1.00 0.00 H new ATOM 226 N ARG A 14 -3.111 -2.850 -4.184 1.00 0.00 N ATOM 227 CA ARG A 14 -2.178 -3.955 -4.098 1.00 0.00 C ATOM 228 C ARG A 14 -2.448 -4.793 -2.844 1.00 0.00 C ATOM 229 O ARG A 14 -1.976 -5.925 -2.736 1.00 0.00 O ATOM 230 CB ARG A 14 -0.767 -3.408 -4.014 1.00 0.00 C ATOM 231 CG ARG A 14 -0.599 -2.553 -2.780 1.00 0.00 C ATOM 232 CD ARG A 14 0.571 -2.978 -1.935 1.00 0.00 C ATOM 233 NE ARG A 14 1.773 -3.239 -2.728 1.00 0.00 N ATOM 234 CZ ARG A 14 2.408 -2.320 -3.458 1.00 0.00 C ATOM 235 NH1 ARG A 14 1.974 -1.063 -3.499 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.488 -2.659 -4.149 1.00 0.00 N ATOM 0 H ARG A 14 -2.988 -2.135 -3.467 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.298 -4.581 -4.982 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.053 -4.231 -3.992 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.546 -2.818 -4.904 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.468 -1.513 -3.079 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.510 -2.601 -2.183 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.786 -2.201 -1.201 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.305 -3.877 -1.379 1.00 0.00 H new ATOM 0 HE ARG A 14 2.151 -4.187 -2.722 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.146 -0.792 -2.968 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.469 -0.371 -4.061 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.831 -3.619 -4.121 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.976 -1.959 -4.708 1.00 0.00 H new ATOM 250 N PHE A 15 -3.177 -4.218 -1.880 1.00 0.00 N ATOM 251 CA PHE A 15 -3.451 -4.924 -0.627 1.00 0.00 C ATOM 252 C PHE A 15 -4.947 -5.102 -0.360 1.00 0.00 C ATOM 253 O PHE A 15 -5.376 -6.177 0.047 1.00 0.00 O ATOM 254 CB PHE A 15 -2.718 -4.235 0.551 1.00 0.00 C ATOM 255 CG PHE A 15 -3.303 -2.964 1.091 1.00 0.00 C ATOM 256 CD1 PHE A 15 -4.607 -2.893 1.530 1.00 0.00 C ATOM 257 CD2 PHE A 15 -2.514 -1.830 1.190 1.00 0.00 C ATOM 258 CE1 PHE A 15 -5.114 -1.739 2.039 1.00 0.00 C ATOM 259 CE2 PHE A 15 -3.007 -0.676 1.707 1.00 0.00 C ATOM 260 CZ PHE A 15 -4.320 -0.617 2.137 1.00 0.00 C ATOM 0 H PHE A 15 -3.580 -3.283 -1.942 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.055 -5.935 -0.726 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.656 -4.950 1.371 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.697 -4.025 0.233 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.237 -3.768 1.469 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.489 -1.865 0.850 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.142 -1.701 2.368 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.374 0.196 1.783 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.719 0.300 2.546 1.00 0.00 H new ATOM 270 N GLN A 16 -5.705 -4.034 -0.591 1.00 0.00 N ATOM 271 CA GLN A 16 -7.156 -3.961 -0.391 1.00 0.00 C ATOM 272 C GLN A 16 -7.756 -5.285 0.038 1.00 0.00 C ATOM 273 O GLN A 16 -8.688 -5.810 -0.573 1.00 0.00 O ATOM 274 CB GLN A 16 -7.813 -3.477 -1.681 1.00 0.00 C ATOM 275 CG GLN A 16 -7.821 -4.512 -2.797 1.00 0.00 C ATOM 276 CD GLN A 16 -9.215 -4.800 -3.319 1.00 0.00 C ATOM 277 OE1 GLN A 16 -9.802 -5.838 -3.015 1.00 0.00 O ATOM 278 NE2 GLN A 16 -9.752 -3.880 -4.111 1.00 0.00 N ATOM 0 H GLN A 16 -5.313 -3.158 -0.937 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.345 -3.257 0.420 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.840 -3.182 -1.465 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -7.292 -2.585 -2.030 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.196 -4.160 -3.618 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -7.376 -5.438 -2.432 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -9.229 -3.034 -4.337 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -10.687 -4.019 -4.493 1.00 0.00 H new ATOM 287 N ARG A 17 -7.196 -5.798 1.110 1.00 0.00 N ATOM 288 CA ARG A 17 -7.638 -7.067 1.684 1.00 0.00 C ATOM 289 C ARG A 17 -8.936 -6.897 2.464 1.00 0.00 C ATOM 290 O ARG A 17 -9.635 -7.872 2.742 1.00 0.00 O ATOM 291 CB ARG A 17 -6.565 -7.668 2.593 1.00 0.00 C ATOM 292 CG ARG A 17 -5.841 -6.661 3.479 1.00 0.00 C ATOM 293 CD ARG A 17 -6.697 -6.232 4.660 1.00 0.00 C ATOM 294 NE ARG A 17 -7.218 -7.374 5.407 1.00 0.00 N ATOM 295 CZ ARG A 17 -8.135 -7.275 6.367 1.00 0.00 C ATOM 296 NH1 ARG A 17 -8.632 -6.091 6.699 1.00 0.00 N ATOM 297 NH2 ARG A 17 -8.556 -8.364 6.996 1.00 0.00 N ATOM 0 H ARG A 17 -6.425 -5.357 1.612 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.815 -7.750 0.854 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.028 -8.423 3.228 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.829 -8.181 1.973 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.912 -7.099 3.843 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.571 -5.785 2.889 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.106 -5.604 5.326 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.528 -5.624 4.302 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.858 -8.301 5.180 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.312 -5.250 6.218 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.334 -6.021 7.435 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.177 -9.277 6.744 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.259 -8.289 7.732 1.00 0.00 H new ATOM 311 N SER A 18 -9.257 -5.657 2.808 1.00 0.00 N ATOM 312 CA SER A 18 -10.478 -5.359 3.548 1.00 0.00 C ATOM 313 C SER A 18 -11.680 -5.266 2.618 1.00 0.00 C ATOM 314 O SER A 18 -12.764 -4.854 3.030 1.00 0.00 O ATOM 315 CB SER A 18 -10.336 -4.048 4.300 1.00 0.00 C ATOM 316 OG SER A 18 -9.225 -4.073 5.180 1.00 0.00 O ATOM 0 H SER A 18 -8.689 -4.840 2.587 1.00 0.00 H new ATOM 0 HA SER A 18 -10.638 -6.175 4.253 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.220 -3.230 3.589 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.246 -3.852 4.867 1.00 0.00 H new ATOM 0 HG SER A 18 -9.159 -3.215 5.648 1.00 0.00 H new ATOM 322 N SER A 19 -11.486 -5.649 1.362 1.00 0.00 N ATOM 323 CA SER A 19 -12.556 -5.608 0.369 1.00 0.00 C ATOM 324 C SER A 19 -13.813 -6.325 0.865 1.00 0.00 C ATOM 325 O SER A 19 -14.883 -6.198 0.270 1.00 0.00 O ATOM 326 CB SER A 19 -12.082 -6.239 -0.942 1.00 0.00 C ATOM 327 OG SER A 19 -12.082 -5.290 -1.995 1.00 0.00 O ATOM 0 H SER A 19 -10.595 -5.993 1.005 1.00 0.00 H new ATOM 0 HA SER A 19 -12.810 -4.562 0.199 1.00 0.00 H new ATOM 0 HB2 SER A 19 -11.078 -6.643 -0.812 1.00 0.00 H new ATOM 0 HB3 SER A 19 -12.731 -7.075 -1.202 1.00 0.00 H new ATOM 0 HG SER A 19 -11.422 -5.551 -2.671 1.00 0.00 H new ATOM 333 N ALA A 20 -13.680 -7.079 1.952 1.00 0.00 N ATOM 334 CA ALA A 20 -14.809 -7.812 2.514 1.00 0.00 C ATOM 335 C ALA A 20 -15.840 -6.864 3.107 1.00 0.00 C ATOM 336 O ALA A 20 -17.046 -7.090 3.005 1.00 0.00 O ATOM 337 CB ALA A 20 -14.327 -8.795 3.567 1.00 0.00 C ATOM 0 H ALA A 20 -12.804 -7.198 2.460 1.00 0.00 H new ATOM 0 HA ALA A 20 -15.287 -8.366 1.706 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -15.180 -9.335 3.978 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -13.633 -9.503 3.113 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -13.821 -8.253 4.366 1.00 0.00 H new ATOM 343 N LYS A 21 -15.352 -5.789 3.704 1.00 0.00 N ATOM 344 CA LYS A 21 -16.210 -4.781 4.292 1.00 0.00 C ATOM 345 C LYS A 21 -15.838 -3.419 3.749 1.00 0.00 C ATOM 346 O LYS A 21 -15.329 -2.552 4.459 1.00 0.00 O ATOM 347 CB LYS A 21 -16.089 -4.774 5.803 1.00 0.00 C ATOM 348 CG LYS A 21 -16.237 -6.146 6.442 1.00 0.00 C ATOM 349 CD LYS A 21 -17.330 -6.155 7.501 1.00 0.00 C ATOM 350 CE LYS A 21 -18.675 -6.545 6.910 1.00 0.00 C ATOM 351 NZ LYS A 21 -19.318 -5.408 6.195 1.00 0.00 N ATOM 0 H LYS A 21 -14.355 -5.594 3.793 1.00 0.00 H new ATOM 0 HA LYS A 21 -17.242 -5.016 4.031 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -15.119 -4.359 6.078 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -16.848 -4.109 6.215 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -16.468 -6.883 5.673 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -15.290 -6.442 6.893 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -17.064 -6.853 8.294 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -17.404 -5.168 7.957 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -18.541 -7.378 6.220 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -19.334 -6.893 7.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -20.352 -5.502 6.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -19.027 -4.512 6.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -19.024 -5.415 5.197 1.00 0.00 H new ATOM 365 N LYS A 22 -16.106 -3.261 2.485 1.00 0.00 N ATOM 366 CA LYS A 22 -15.823 -2.019 1.774 1.00 0.00 C ATOM 367 C LYS A 22 -16.699 -0.879 2.288 1.00 0.00 C ATOM 368 O LYS A 22 -16.395 0.296 2.076 1.00 0.00 O ATOM 369 CB LYS A 22 -16.039 -2.206 0.271 1.00 0.00 C ATOM 370 CG LYS A 22 -15.627 -1.001 -0.558 1.00 0.00 C ATOM 371 CD LYS A 22 -14.370 -1.281 -1.369 1.00 0.00 C ATOM 372 CE LYS A 22 -14.175 -0.249 -2.469 1.00 0.00 C ATOM 373 NZ LYS A 22 -13.735 -0.875 -3.746 1.00 0.00 N ATOM 0 H LYS A 22 -16.529 -3.985 1.904 1.00 0.00 H new ATOM 0 HA LYS A 22 -14.780 -1.759 1.956 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -15.474 -3.076 -0.063 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -17.092 -2.420 0.088 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -16.440 -0.726 -1.230 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -15.454 -0.149 0.099 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -13.502 -1.280 -0.709 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -14.434 -2.276 -1.809 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -15.109 0.289 -2.631 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -13.435 0.485 -2.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -13.613 -0.138 -4.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.831 -1.367 -3.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -14.453 -1.557 -4.064 1.00 0.00 H new ATOM 387 N LYS A 23 -17.782 -1.231 2.972 1.00 0.00 N ATOM 388 CA LYS A 23 -18.694 -0.241 3.525 1.00 0.00 C ATOM 389 C LYS A 23 -19.102 -0.634 4.939 1.00 0.00 C ATOM 390 O LYS A 23 -20.286 -0.787 5.240 1.00 0.00 O ATOM 391 CB LYS A 23 -19.933 -0.103 2.637 1.00 0.00 C ATOM 392 CG LYS A 23 -19.609 0.038 1.158 1.00 0.00 C ATOM 393 CD LYS A 23 -18.742 1.259 0.888 1.00 0.00 C ATOM 394 CE LYS A 23 -19.509 2.335 0.135 1.00 0.00 C ATOM 395 NZ LYS A 23 -18.790 3.638 0.142 1.00 0.00 N ATOM 0 H LYS A 23 -18.049 -2.198 3.156 1.00 0.00 H new ATOM 0 HA LYS A 23 -18.183 0.721 3.561 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -20.571 -0.976 2.779 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -20.506 0.766 2.959 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -19.095 -0.858 0.811 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -20.535 0.115 0.588 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -18.379 1.664 1.833 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -17.866 0.964 0.310 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -19.668 2.014 -0.894 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -20.494 2.461 0.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -19.346 4.344 -0.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -18.660 3.958 1.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -17.861 3.524 -0.311 1.00 0.00 H new ATOM 409 N ARG A 24 -18.107 -0.797 5.800 1.00 0.00 N ATOM 410 CA ARG A 24 -18.344 -1.175 7.190 1.00 0.00 C ATOM 411 C ARG A 24 -19.341 -0.229 7.857 1.00 0.00 C ATOM 412 O ARG A 24 -19.339 0.970 7.511 1.00 0.00 O ATOM 413 CB ARG A 24 -17.027 -1.183 7.972 1.00 0.00 C ATOM 414 CG ARG A 24 -16.405 0.194 8.145 1.00 0.00 C ATOM 415 CD ARG A 24 -15.600 0.600 6.921 1.00 0.00 C ATOM 416 NE ARG A 24 -14.622 1.641 7.231 1.00 0.00 N ATOM 417 CZ ARG A 24 -13.451 1.407 7.819 1.00 0.00 C ATOM 418 NH1 ARG A 24 -13.107 0.171 8.160 1.00 0.00 N ATOM 419 NH2 ARG A 24 -12.621 2.411 8.066 1.00 0.00 N ATOM 420 OXT ARG A 24 -20.115 -0.699 8.718 1.00 0.00 O ATOM 0 H ARG A 24 -17.123 -0.673 5.561 1.00 0.00 H new ATOM 0 HA ARG A 24 -18.769 -2.179 7.196 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -17.203 -1.618 8.956 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -16.315 -1.831 7.460 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -17.190 0.929 8.326 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.759 0.195 9.023 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.086 -0.273 6.519 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.276 0.957 6.144 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.850 2.603 6.982 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.741 -0.605 7.972 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.208 -0.002 8.610 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.880 3.363 7.805 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.724 2.232 8.517 1.00 0.00 H new