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 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 77:sc= -2.7! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.525 K(o=-0.53,f=0.65) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 128:sc= 0.0802 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00998) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N LEU A 2 -4.050 14.122 -5.521 1.00 0.00 N ATOM 18 CA LEU A 2 -5.223 14.123 -6.387 1.00 0.00 C ATOM 19 C LEU A 2 -6.383 14.818 -5.660 1.00 0.00 C ATOM 20 O LEU A 2 -6.279 15.995 -5.313 1.00 0.00 O ATOM 21 CB LEU A 2 -5.610 12.684 -6.825 1.00 0.00 C ATOM 22 CG LEU A 2 -4.668 11.554 -6.404 1.00 0.00 C ATOM 23 CD1 LEU A 2 -3.298 11.735 -7.026 1.00 0.00 C ATOM 24 CD2 LEU A 2 -4.574 11.461 -4.887 1.00 0.00 C ATOM 0 HA LEU A 2 -4.991 14.674 -7.299 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.601 12.464 -6.429 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.691 12.671 -7.912 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.081 10.614 -6.770 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -2.646 10.920 -6.713 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.388 11.730 -8.112 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.874 12.685 -6.701 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.899 10.650 -4.613 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.193 12.401 -4.488 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.563 11.265 -4.473 1.00 0.00 H new ATOM 36 N SER A 3 -7.468 14.094 -5.403 1.00 0.00 N ATOM 37 CA SER A 3 -8.607 14.644 -4.693 1.00 0.00 C ATOM 38 C SER A 3 -9.095 13.644 -3.652 1.00 0.00 C ATOM 39 O SER A 3 -9.912 13.970 -2.792 1.00 0.00 O ATOM 40 CB SER A 3 -9.735 14.984 -5.669 1.00 0.00 C ATOM 41 OG SER A 3 -10.285 16.260 -5.389 1.00 0.00 O ATOM 0 H SER A 3 -7.578 13.119 -5.680 1.00 0.00 H new ATOM 0 HA SER A 3 -8.300 15.562 -4.192 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.355 14.965 -6.690 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.516 14.226 -5.605 1.00 0.00 H new ATOM 0 HG SER A 3 -11.003 16.454 -6.028 1.00 0.00 H new ATOM 47 N ARG A 4 -8.604 12.409 -3.765 1.00 0.00 N ATOM 48 CA ARG A 4 -9.002 11.341 -2.870 1.00 0.00 C ATOM 49 C ARG A 4 -7.819 10.786 -2.101 1.00 0.00 C ATOM 50 O ARG A 4 -7.933 10.391 -0.941 1.00 0.00 O ATOM 51 CB ARG A 4 -9.626 10.227 -3.703 1.00 0.00 C ATOM 52 CG ARG A 4 -8.609 9.339 -4.420 1.00 0.00 C ATOM 53 CD ARG A 4 -9.133 8.880 -5.766 1.00 0.00 C ATOM 54 NE ARG A 4 -9.618 7.502 -5.726 1.00 0.00 N ATOM 55 CZ ARG A 4 -10.461 6.985 -6.616 1.00 0.00 C ATOM 56 NH1 ARG A 4 -10.913 7.724 -7.621 1.00 0.00 N ATOM 57 NH2 ARG A 4 -10.853 5.723 -6.502 1.00 0.00 N ATOM 0 H ARG A 4 -7.926 12.131 -4.475 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.714 11.738 -2.146 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -10.242 9.604 -3.054 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.291 10.671 -4.444 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.677 9.887 -4.558 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.380 8.471 -3.801 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.941 9.539 -6.084 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.341 8.964 -6.511 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.290 6.900 -4.970 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.614 8.695 -7.715 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.559 7.321 -8.300 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.508 5.149 -5.732 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.499 5.326 -7.184 1.00 0.00 H new ATOM 71 N GLY A 5 -6.704 10.711 -2.791 1.00 0.00 N ATOM 72 CA GLY A 5 -5.509 10.149 -2.219 1.00 0.00 C ATOM 73 C GLY A 5 -5.344 8.718 -2.667 1.00 0.00 C ATOM 74 O GLY A 5 -4.894 7.867 -1.900 1.00 0.00 O ATOM 0 H GLY A 5 -6.603 11.035 -3.753 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.641 10.735 -2.521 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.561 10.194 -1.131 1.00 0.00 H new ATOM 78 N LYS A 6 -5.724 8.449 -3.922 1.00 0.00 N ATOM 79 CA LYS A 6 -5.626 7.101 -4.467 1.00 0.00 C ATOM 80 C LYS A 6 -4.216 6.564 -4.362 1.00 0.00 C ATOM 81 O LYS A 6 -3.995 5.358 -4.454 1.00 0.00 O ATOM 82 CB LYS A 6 -6.095 7.036 -5.900 1.00 0.00 C ATOM 83 CG LYS A 6 -5.703 8.238 -6.743 1.00 0.00 C ATOM 84 CD LYS A 6 -5.851 7.949 -8.228 1.00 0.00 C ATOM 85 CE LYS A 6 -5.344 9.106 -9.073 1.00 0.00 C ATOM 86 NZ LYS A 6 -6.453 9.992 -9.526 1.00 0.00 N ATOM 0 H LYS A 6 -6.098 9.143 -4.569 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.285 6.475 -3.865 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.690 6.136 -6.362 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.181 6.939 -5.910 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.325 9.091 -6.474 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.671 8.515 -6.526 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.299 7.043 -8.480 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.899 7.759 -8.460 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.626 9.689 -8.496 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.813 8.716 -9.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.065 10.768 -10.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.125 9.442 -10.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.944 10.385 -8.698 1.00 0.00 H new ATOM 100 N LYS A 7 -3.269 7.452 -4.100 1.00 0.00 N ATOM 101 CA LYS A 7 -1.887 7.041 -3.895 1.00 0.00 C ATOM 102 C LYS A 7 -1.872 5.939 -2.845 1.00 0.00 C ATOM 103 O LYS A 7 -0.962 5.115 -2.768 1.00 0.00 O ATOM 104 CB LYS A 7 -1.058 8.218 -3.403 1.00 0.00 C ATOM 105 CG LYS A 7 -1.736 9.048 -2.323 1.00 0.00 C ATOM 106 CD LYS A 7 -1.394 8.538 -0.933 1.00 0.00 C ATOM 107 CE LYS A 7 -2.416 8.995 0.095 1.00 0.00 C ATOM 108 NZ LYS A 7 -1.911 10.132 0.914 1.00 0.00 N ATOM 0 H LYS A 7 -3.430 8.456 -4.024 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.463 6.684 -4.833 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.110 7.844 -3.017 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.825 8.864 -4.250 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.428 10.089 -2.416 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.816 9.021 -2.466 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.350 7.449 -0.945 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.404 8.894 -0.647 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.333 9.293 -0.413 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.670 8.161 0.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.638 10.413 1.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.050 9.841 1.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.692 10.937 0.293 1.00 0.00 H new ATOM 122 N TRP A 8 -2.937 5.950 -2.060 1.00 0.00 N ATOM 123 CA TRP A 8 -3.158 4.966 -0.999 1.00 0.00 C ATOM 124 C TRP A 8 -3.579 3.669 -1.636 1.00 0.00 C ATOM 125 O TRP A 8 -3.157 2.598 -1.244 1.00 0.00 O ATOM 126 CB TRP A 8 -4.236 5.433 0.009 1.00 0.00 C ATOM 127 CG TRP A 8 -5.655 5.082 -0.379 1.00 0.00 C ATOM 128 CD1 TRP A 8 -6.260 5.404 -1.543 1.00 0.00 C ATOM 129 CD2 TRP A 8 -6.634 4.354 0.383 1.00 0.00 C ATOM 130 NE1 TRP A 8 -7.540 4.927 -1.580 1.00 0.00 N ATOM 131 CE2 TRP A 8 -7.802 4.283 -0.405 1.00 0.00 C ATOM 132 CE3 TRP A 8 -6.646 3.752 1.641 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -8.956 3.638 0.027 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -7.789 3.110 2.067 1.00 0.00 C ATOM 135 CH2 TRP A 8 -8.930 3.060 1.264 1.00 0.00 C ATOM 0 H TRP A 8 -3.680 6.644 -2.137 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.230 4.840 -0.440 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -4.020 4.992 0.982 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -4.162 6.514 0.125 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.794 5.965 -2.340 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -8.192 5.034 -2.357 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -5.771 3.788 2.273 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.840 3.596 -0.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -7.802 2.638 3.038 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -9.811 2.553 1.629 1.00 0.00 H new ATOM 146 N THR A 9 -4.415 3.807 -2.640 1.00 0.00 N ATOM 147 CA THR A 9 -4.930 2.691 -3.390 1.00 0.00 C ATOM 148 C THR A 9 -3.802 1.980 -4.075 1.00 0.00 C ATOM 149 O THR A 9 -3.771 0.762 -4.203 1.00 0.00 O ATOM 150 CB THR A 9 -5.963 3.205 -4.392 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.266 2.748 -4.072 1.00 0.00 O ATOM 152 CG2 THR A 9 -5.669 2.816 -5.819 1.00 0.00 C ATOM 0 H THR A 9 -4.759 4.712 -2.961 1.00 0.00 H new ATOM 0 HA THR A 9 -5.417 1.976 -2.726 1.00 0.00 H new ATOM 0 HB THR A 9 -5.906 4.291 -4.315 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.620 3.269 -3.321 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.445 3.216 -6.472 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.701 3.221 -6.115 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.649 1.729 -5.903 1.00 0.00 H new ATOM 160 N GLU A 10 -2.857 2.744 -4.483 1.00 0.00 N ATOM 161 CA GLU A 10 -1.710 2.202 -5.119 1.00 0.00 C ATOM 162 C GLU A 10 -1.105 1.114 -4.257 1.00 0.00 C ATOM 163 O GLU A 10 -0.871 -0.010 -4.697 1.00 0.00 O ATOM 164 CB GLU A 10 -0.733 3.354 -5.315 1.00 0.00 C ATOM 165 CG GLU A 10 0.730 3.005 -5.057 1.00 0.00 C ATOM 166 CD GLU A 10 1.177 1.712 -5.724 1.00 0.00 C ATOM 167 OE1 GLU A 10 0.622 1.362 -6.785 1.00 0.00 O ATOM 168 OE2 GLU A 10 2.074 1.040 -5.171 1.00 0.00 O ATOM 0 H GLU A 10 -2.854 3.759 -4.387 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.961 1.749 -6.078 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.829 3.723 -6.336 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.019 4.171 -4.652 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.357 3.822 -5.412 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.891 2.923 -3.982 1.00 0.00 H new ATOM 175 N LYS A 11 -0.853 1.492 -3.035 1.00 0.00 N ATOM 176 CA LYS A 11 -0.264 0.617 -2.050 1.00 0.00 C ATOM 177 C LYS A 11 -1.282 -0.109 -1.240 1.00 0.00 C ATOM 178 O LYS A 11 -1.033 -1.193 -0.716 1.00 0.00 O ATOM 179 CB LYS A 11 0.577 1.418 -1.120 1.00 0.00 C ATOM 180 CG LYS A 11 -0.013 2.780 -0.817 1.00 0.00 C ATOM 181 CD LYS A 11 0.040 3.092 0.658 1.00 0.00 C ATOM 182 CE LYS A 11 -0.690 2.027 1.454 1.00 0.00 C ATOM 183 NZ LYS A 11 -1.163 2.536 2.772 1.00 0.00 N ATOM 0 H LYS A 11 -1.052 2.430 -2.686 1.00 0.00 H new ATOM 0 HA LYS A 11 0.326 -0.120 -2.595 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.705 0.867 -0.188 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.569 1.546 -1.553 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.532 3.545 -1.371 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.047 2.814 -1.160 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.078 3.152 0.986 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.410 4.067 0.846 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.542 1.666 0.879 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.028 1.176 1.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.656 1.775 3.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.348 2.857 3.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.816 3.332 2.623 1.00 0.00 H new ATOM 197 N LEU A 12 -2.393 0.535 -1.067 1.00 0.00 N ATOM 198 CA LEU A 12 -3.426 -0.017 -0.251 1.00 0.00 C ATOM 199 C LEU A 12 -4.534 -0.620 -1.076 1.00 0.00 C ATOM 200 O LEU A 12 -5.265 -1.484 -0.598 1.00 0.00 O ATOM 201 CB LEU A 12 -3.868 1.025 0.777 1.00 0.00 C ATOM 202 CG LEU A 12 -5.316 1.446 0.781 1.00 0.00 C ATOM 203 CD1 LEU A 12 -5.829 1.554 -0.623 1.00 0.00 C ATOM 204 CD2 LEU A 12 -6.142 0.487 1.603 1.00 0.00 C ATOM 0 H LEU A 12 -2.607 1.443 -1.480 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.044 -0.866 0.316 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.630 0.638 1.768 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.261 1.918 0.629 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.398 2.430 1.242 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.875 1.859 -0.606 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.244 2.295 -1.168 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.741 0.587 -1.118 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.184 0.806 1.595 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.066 -0.514 1.180 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.774 0.476 2.629 1.00 0.00 H new ATOM 216 N ALA A 13 -4.622 -0.224 -2.338 1.00 0.00 N ATOM 217 CA ALA A 13 -5.628 -0.836 -3.200 1.00 0.00 C ATOM 218 C ALA A 13 -5.012 -2.074 -3.774 1.00 0.00 C ATOM 219 O ALA A 13 -5.698 -2.969 -4.266 1.00 0.00 O ATOM 220 CB ALA A 13 -6.147 0.074 -4.296 1.00 0.00 C ATOM 0 H ALA A 13 -4.037 0.488 -2.776 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.510 -1.060 -2.600 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.890 -0.459 -4.890 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.604 0.957 -3.850 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.320 0.379 -4.938 1.00 0.00 H new ATOM 226 N ARG A 14 -3.692 -2.146 -3.635 1.00 0.00 N ATOM 227 CA ARG A 14 -2.967 -3.313 -4.067 1.00 0.00 C ATOM 228 C ARG A 14 -3.144 -4.375 -3.008 1.00 0.00 C ATOM 229 O ARG A 14 -2.910 -5.561 -3.235 1.00 0.00 O ATOM 230 CB ARG A 14 -1.498 -2.980 -4.151 1.00 0.00 C ATOM 231 CG ARG A 14 -1.010 -2.401 -2.840 1.00 0.00 C ATOM 232 CD ARG A 14 0.267 -3.041 -2.351 1.00 0.00 C ATOM 233 NE ARG A 14 1.112 -3.546 -3.440 1.00 0.00 N ATOM 234 CZ ARG A 14 1.520 -2.823 -4.491 1.00 0.00 C ATOM 235 NH1 ARG A 14 1.218 -1.533 -4.599 1.00 0.00 N ATOM 236 NH2 ARG A 14 2.253 -3.398 -5.435 1.00 0.00 N ATOM 0 H ARG A 14 -3.115 -1.410 -3.228 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.330 -3.650 -5.038 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.929 -3.877 -4.393 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.326 -2.266 -4.957 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.850 -1.329 -2.960 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.785 -2.525 -2.084 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.832 -2.313 -1.769 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.020 -3.863 -1.679 1.00 0.00 H new ATOM 0 HE ARG A 14 1.411 -4.520 -3.393 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.666 -1.076 -3.873 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.539 -1.000 -5.408 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.502 -4.384 -5.357 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.568 -2.854 -6.239 1.00 0.00 H new ATOM 250 N PHE A 15 -3.527 -3.906 -1.820 1.00 0.00 N ATOM 251 CA PHE A 15 -3.699 -4.775 -0.685 1.00 0.00 C ATOM 252 C PHE A 15 -5.148 -4.817 -0.234 1.00 0.00 C ATOM 253 O PHE A 15 -5.536 -5.654 0.580 1.00 0.00 O ATOM 254 CB PHE A 15 -2.761 -4.308 0.423 1.00 0.00 C ATOM 255 CG PHE A 15 -3.170 -3.092 1.181 1.00 0.00 C ATOM 256 CD1 PHE A 15 -4.473 -2.887 1.586 1.00 0.00 C ATOM 257 CD2 PHE A 15 -2.210 -2.166 1.541 1.00 0.00 C ATOM 258 CE1 PHE A 15 -4.807 -1.811 2.335 1.00 0.00 C ATOM 259 CE2 PHE A 15 -2.541 -1.071 2.277 1.00 0.00 C ATOM 260 CZ PHE A 15 -3.847 -0.891 2.689 1.00 0.00 C ATOM 0 H PHE A 15 -3.722 -2.923 -1.631 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.444 -5.799 -0.958 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.640 -5.126 1.133 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.782 -4.120 -0.017 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.237 -3.595 1.301 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.185 -2.313 1.235 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.829 -1.674 2.656 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.785 -0.345 2.538 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.114 -0.032 3.287 1.00 0.00 H new ATOM 270 N GLN A 16 -5.945 -3.907 -0.773 1.00 0.00 N ATOM 271 CA GLN A 16 -7.361 -3.828 -0.450 1.00 0.00 C ATOM 272 C GLN A 16 -8.075 -5.156 -0.739 1.00 0.00 C ATOM 273 O GLN A 16 -9.265 -5.306 -0.462 1.00 0.00 O ATOM 274 CB GLN A 16 -7.989 -2.686 -1.246 1.00 0.00 C ATOM 275 CG GLN A 16 -8.358 -3.051 -2.677 1.00 0.00 C ATOM 276 CD GLN A 16 -9.856 -3.167 -2.883 1.00 0.00 C ATOM 277 OE1 GLN A 16 -10.558 -3.785 -2.082 1.00 0.00 O ATOM 278 NE2 GLN A 16 -10.354 -2.573 -3.960 1.00 0.00 N ATOM 0 H GLN A 16 -5.630 -3.206 -1.443 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.472 -3.632 0.616 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.885 -2.346 -0.727 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -7.294 -1.846 -1.265 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.959 -2.296 -3.355 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -7.885 -3.997 -2.940 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -9.736 -2.071 -4.598 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.355 -2.618 -4.150 1.00 0.00 H new ATOM 287 N ARG A 17 -7.329 -6.113 -1.289 1.00 0.00 N ATOM 288 CA ARG A 17 -7.847 -7.433 -1.619 1.00 0.00 C ATOM 289 C ARG A 17 -8.654 -8.012 -0.472 1.00 0.00 C ATOM 290 O ARG A 17 -9.816 -8.386 -0.628 1.00 0.00 O ATOM 291 CB ARG A 17 -6.683 -8.372 -1.950 1.00 0.00 C ATOM 292 CG ARG A 17 -5.361 -7.989 -1.284 1.00 0.00 C ATOM 293 CD ARG A 17 -4.528 -9.213 -0.951 1.00 0.00 C ATOM 294 NE ARG A 17 -4.506 -10.180 -2.047 1.00 0.00 N ATOM 295 CZ ARG A 17 -4.200 -11.467 -1.894 1.00 0.00 C ATOM 296 NH1 ARG A 17 -3.888 -11.945 -0.695 1.00 0.00 N ATOM 297 NH2 ARG A 17 -4.206 -12.279 -2.943 1.00 0.00 N ATOM 0 H ARG A 17 -6.343 -5.990 -1.518 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.505 -7.334 -2.483 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.950 -9.384 -1.647 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.541 -8.390 -3.031 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.796 -7.333 -1.946 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.562 -7.426 -0.373 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.508 -8.905 -0.720 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.927 -9.690 -0.056 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.739 -9.850 -2.984 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.882 -11.325 0.115 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.655 -12.932 -0.584 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.445 -11.918 -3.866 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.972 -13.265 -2.826 1.00 0.00 H new ATOM 311 N SER A 18 -8.016 -8.077 0.678 1.00 0.00 N ATOM 312 CA SER A 18 -8.647 -8.609 1.880 1.00 0.00 C ATOM 313 C SER A 18 -8.736 -7.552 2.969 1.00 0.00 C ATOM 314 O SER A 18 -9.267 -7.806 4.050 1.00 0.00 O ATOM 315 CB SER A 18 -7.870 -9.804 2.410 1.00 0.00 C ATOM 316 OG SER A 18 -7.479 -10.673 1.360 1.00 0.00 O ATOM 0 H SER A 18 -7.054 -7.767 0.812 1.00 0.00 H new ATOM 0 HA SER A 18 -9.655 -8.921 1.606 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.986 -9.457 2.945 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.483 -10.350 3.127 1.00 0.00 H new ATOM 0 HG SER A 18 -6.980 -11.431 1.731 1.00 0.00 H new ATOM 322 N SER A 19 -8.225 -6.362 2.678 1.00 0.00 N ATOM 323 CA SER A 19 -8.262 -5.262 3.639 1.00 0.00 C ATOM 324 C SER A 19 -9.688 -5.001 4.128 1.00 0.00 C ATOM 325 O SER A 19 -9.899 -4.254 5.083 1.00 0.00 O ATOM 326 CB SER A 19 -7.700 -3.995 3.005 1.00 0.00 C ATOM 327 OG SER A 19 -7.188 -3.113 3.988 1.00 0.00 O ATOM 0 H SER A 19 -7.781 -6.133 1.789 1.00 0.00 H new ATOM 0 HA SER A 19 -7.651 -5.545 4.496 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.910 -4.257 2.301 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.482 -3.493 2.434 1.00 0.00 H new ATOM 0 HG SER A 19 -6.274 -2.853 3.750 1.00 0.00 H new ATOM 333 N ALA A 20 -10.659 -5.623 3.463 1.00 0.00 N ATOM 334 CA ALA A 20 -12.068 -5.468 3.820 1.00 0.00 C ATOM 335 C ALA A 20 -12.273 -5.563 5.324 1.00 0.00 C ATOM 336 O ALA A 20 -13.146 -4.908 5.892 1.00 0.00 O ATOM 337 CB ALA A 20 -12.902 -6.522 3.114 1.00 0.00 C ATOM 0 H ALA A 20 -10.495 -6.243 2.670 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.389 -4.477 3.499 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -13.950 -6.399 3.386 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -12.791 -6.411 2.035 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -12.564 -7.514 3.413 1.00 0.00 H new ATOM 343 N LYS A 21 -11.439 -6.365 5.959 1.00 0.00 N ATOM 344 CA LYS A 21 -11.484 -6.541 7.396 1.00 0.00 C ATOM 345 C LYS A 21 -10.112 -6.285 7.977 1.00 0.00 C ATOM 346 O LYS A 21 -9.437 -7.182 8.483 1.00 0.00 O ATOM 347 CB LYS A 21 -11.935 -7.941 7.759 1.00 0.00 C ATOM 348 CG LYS A 21 -13.204 -8.386 7.048 1.00 0.00 C ATOM 349 CD LYS A 21 -14.122 -9.162 7.978 1.00 0.00 C ATOM 350 CE LYS A 21 -14.942 -10.192 7.221 1.00 0.00 C ATOM 351 NZ LYS A 21 -14.267 -11.519 7.180 1.00 0.00 N ATOM 0 H LYS A 21 -10.714 -6.911 5.494 1.00 0.00 H new ATOM 0 HA LYS A 21 -12.202 -5.832 7.808 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.134 -8.642 7.524 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.097 -7.992 8.836 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.730 -7.513 6.661 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.943 -9.007 6.191 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.528 -9.660 8.744 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.790 -8.470 8.492 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.919 -10.296 7.693 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.115 -9.841 6.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.859 -12.194 6.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.346 -11.425 6.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.124 -11.866 8.150 1.00 0.00 H new ATOM 365 N LYS A 22 -9.728 -5.042 7.890 1.00 0.00 N ATOM 366 CA LYS A 22 -8.438 -4.580 8.391 1.00 0.00 C ATOM 367 C LYS A 22 -8.616 -3.458 9.411 1.00 0.00 C ATOM 368 O LYS A 22 -7.682 -2.706 9.689 1.00 0.00 O ATOM 369 CB LYS A 22 -7.564 -4.095 7.232 1.00 0.00 C ATOM 370 CG LYS A 22 -6.074 -4.151 7.529 1.00 0.00 C ATOM 371 CD LYS A 22 -5.331 -3.001 6.868 1.00 0.00 C ATOM 372 CE LYS A 22 -3.849 -3.304 6.723 1.00 0.00 C ATOM 373 NZ LYS A 22 -3.183 -3.463 8.046 1.00 0.00 N ATOM 0 H LYS A 22 -10.296 -4.307 7.469 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.948 -5.419 8.885 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.774 -4.702 6.351 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.839 -3.069 6.985 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.915 -4.117 8.607 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.667 -5.099 7.177 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.761 -2.806 5.886 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.462 -2.095 7.459 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.720 -4.216 6.140 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.366 -2.500 6.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.162 -3.601 7.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.342 -2.610 8.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.580 -4.289 8.537 1.00 0.00 H new ATOM 387 N LYS A 23 -9.818 -3.355 9.974 1.00 0.00 N ATOM 388 CA LYS A 23 -10.111 -2.332 10.968 1.00 0.00 C ATOM 389 C LYS A 23 -10.912 -2.931 12.117 1.00 0.00 C ATOM 390 O LYS A 23 -12.013 -2.477 12.430 1.00 0.00 O ATOM 391 CB LYS A 23 -10.888 -1.175 10.333 1.00 0.00 C ATOM 392 CG LYS A 23 -10.411 -0.812 8.936 1.00 0.00 C ATOM 393 CD LYS A 23 -9.010 -0.223 8.962 1.00 0.00 C ATOM 394 CE LYS A 23 -9.045 1.296 9.005 1.00 0.00 C ATOM 395 NZ LYS A 23 -7.853 1.898 8.347 1.00 0.00 N ATOM 0 H LYS A 23 -10.603 -3.969 9.757 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.168 -1.946 11.357 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.945 -1.439 10.289 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.805 -0.298 10.975 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.422 -1.700 8.304 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.100 -0.095 8.490 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.472 -0.600 9.831 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.460 -0.550 8.080 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.950 1.652 8.513 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.094 1.629 10.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.915 2.935 8.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.990 1.579 8.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.820 1.602 7.351 1.00 0.00 H new ATOM 409 N ARG A 24 -10.347 -3.955 12.740 1.00 0.00 N ATOM 410 CA ARG A 24 -10.996 -4.629 13.857 1.00 0.00 C ATOM 411 C ARG A 24 -12.341 -5.211 13.434 1.00 0.00 C ATOM 412 O ARG A 24 -13.142 -5.560 14.326 1.00 0.00 O ATOM 413 CB ARG A 24 -11.192 -3.656 15.024 1.00 0.00 C ATOM 414 CG ARG A 24 -10.093 -3.735 16.070 1.00 0.00 C ATOM 415 CD ARG A 24 -10.602 -3.341 17.449 1.00 0.00 C ATOM 416 NE ARG A 24 -11.584 -4.295 17.964 1.00 0.00 N ATOM 417 CZ ARG A 24 -12.904 -4.137 17.867 1.00 0.00 C ATOM 418 NH1 ARG A 24 -13.415 -3.070 17.262 1.00 0.00 N ATOM 419 NH2 ARG A 24 -13.717 -5.054 18.372 1.00 0.00 N ATOM 420 OXT ARG A 24 -12.582 -5.314 12.213 1.00 0.00 O ATOM 0 H ARG A 24 -9.436 -4.339 12.490 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.352 -5.447 14.179 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.240 -2.639 14.635 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.151 -3.860 15.500 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.695 -4.749 16.105 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.270 -3.079 15.784 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.762 -3.276 18.141 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.051 -2.349 17.400 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.236 -5.135 18.427 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.796 -2.363 16.867 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.427 -2.958 17.193 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.332 -5.878 18.834 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.727 -4.935 18.299 1.00 0.00 H new