USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 246 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 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -168:sc= 0 (180deg=-0.156) USER MOD Single : A 1 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0134) USER MOD Single : A 19 ASN : amide:sc= -0.0883 K(o=-0.088,f=-1.9!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -155:sc= -0.297 (180deg=-0.777) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.258 12.651 -2.711 1.00 0.00 N ATOM 2 CA LYS A 1 -12.138 11.795 -1.874 1.00 0.00 C ATOM 3 C LYS A 1 -13.017 10.897 -2.739 1.00 0.00 C ATOM 4 O LYS A 1 -13.314 9.761 -2.371 1.00 0.00 O ATOM 5 CB LYS A 1 -13.007 12.698 -0.998 1.00 0.00 C ATOM 6 CG LYS A 1 -13.892 11.934 -0.025 1.00 0.00 C ATOM 7 CD LYS A 1 -14.031 12.671 1.297 1.00 0.00 C ATOM 8 CE LYS A 1 -15.360 13.403 1.390 1.00 0.00 C ATOM 9 NZ LYS A 1 -15.492 14.451 0.340 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.536 13.098 -2.111 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.793 12.067 -3.436 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.828 13.388 -3.173 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.520 11.149 -1.251 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.363 13.374 -0.436 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.635 13.316 -1.639 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.878 11.787 -0.466 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.471 10.944 0.151 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.947 11.962 2.121 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.214 13.384 1.405 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -16.176 12.687 1.293 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.454 13.862 2.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -16.373 14.983 0.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.682 15.101 0.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.514 14.002 -0.598 1.00 0.00 H new ATOM 25 N ARG A 2 -13.428 11.414 -3.892 1.00 0.00 N ATOM 26 CA ARG A 2 -14.273 10.660 -4.810 1.00 0.00 C ATOM 27 C ARG A 2 -13.439 10.018 -5.914 1.00 0.00 C ATOM 28 O ARG A 2 -13.695 10.223 -7.102 1.00 0.00 O ATOM 29 CB ARG A 2 -15.338 11.572 -5.423 1.00 0.00 C ATOM 30 CG ARG A 2 -14.761 12.706 -6.257 1.00 0.00 C ATOM 31 CD ARG A 2 -15.500 14.013 -6.015 1.00 0.00 C ATOM 32 NE ARG A 2 -14.681 14.979 -5.287 1.00 0.00 N ATOM 33 CZ ARG A 2 -13.730 15.721 -5.852 1.00 0.00 C ATOM 34 NH1 ARG A 2 -13.478 15.613 -7.151 1.00 0.00 N ATOM 35 NH2 ARG A 2 -13.033 16.575 -5.118 1.00 0.00 N ATOM 0 H ARG A 2 -13.189 12.352 -4.213 1.00 0.00 H new ATOM 0 HA ARG A 2 -14.765 9.869 -4.245 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -16.001 10.974 -6.048 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -15.947 11.994 -4.624 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -13.706 12.834 -6.016 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -14.818 12.446 -7.314 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -15.802 14.441 -6.971 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -16.412 13.815 -5.453 1.00 0.00 H new ATOM 0 HE ARG A 2 -14.847 15.092 -4.287 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -14.014 14.959 -7.722 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -12.749 16.184 -7.578 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -13.224 16.664 -4.120 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -12.305 17.143 -5.551 1.00 0.00 H new ATOM 49 N PHE A 3 -12.436 9.242 -5.515 1.00 0.00 N ATOM 50 CA PHE A 3 -11.564 8.570 -6.472 1.00 0.00 C ATOM 51 C PHE A 3 -10.740 7.482 -5.791 1.00 0.00 C ATOM 52 O PHE A 3 -10.272 7.656 -4.665 1.00 0.00 O ATOM 53 CB PHE A 3 -10.636 9.585 -7.144 1.00 0.00 C ATOM 54 CG PHE A 3 -10.572 9.440 -8.638 1.00 0.00 C ATOM 55 CD1 PHE A 3 -11.607 9.902 -9.437 1.00 0.00 C ATOM 56 CD2 PHE A 3 -9.479 8.841 -9.243 1.00 0.00 C ATOM 57 CE1 PHE A 3 -11.552 9.769 -10.811 1.00 0.00 C ATOM 58 CE2 PHE A 3 -9.418 8.707 -10.618 1.00 0.00 C ATOM 59 CZ PHE A 3 -10.456 9.170 -11.402 1.00 0.00 C ATOM 0 H PHE A 3 -12.207 9.063 -4.537 1.00 0.00 H new ATOM 0 HA PHE A 3 -12.191 8.101 -7.230 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.973 10.592 -6.899 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.632 9.476 -6.733 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -12.466 10.371 -8.980 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.666 8.475 -8.634 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -12.365 10.133 -11.422 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.559 8.241 -11.078 1.00 0.00 H new ATOM 0 HZ PHE A 3 -10.411 9.064 -12.476 1.00 0.00 H new ATOM 69 N TRP A 4 -10.562 6.360 -6.484 1.00 0.00 N ATOM 70 CA TRP A 4 -9.792 5.242 -5.952 1.00 0.00 C ATOM 71 C TRP A 4 -10.288 4.847 -4.560 1.00 0.00 C ATOM 72 O TRP A 4 -9.589 5.034 -3.563 1.00 0.00 O ATOM 73 CB TRP A 4 -8.307 5.610 -5.897 1.00 0.00 C ATOM 74 CG TRP A 4 -7.422 4.492 -5.472 1.00 0.00 C ATOM 75 CD1 TRP A 4 -7.820 3.242 -5.171 1.00 0.00 C ATOM 76 CD2 TRP A 4 -6.000 4.520 -5.302 1.00 0.00 C ATOM 77 NE1 TRP A 4 -6.743 2.466 -4.818 1.00 0.00 N ATOM 78 CE2 TRP A 4 -5.609 3.232 -4.890 1.00 0.00 C ATOM 79 CE3 TRP A 4 -5.022 5.506 -5.456 1.00 0.00 C ATOM 80 CZ2 TRP A 4 -4.281 2.904 -4.633 1.00 0.00 C ATOM 81 CZ3 TRP A 4 -3.703 5.178 -5.200 1.00 0.00 C ATOM 82 CH2 TRP A 4 -3.343 3.887 -4.792 1.00 0.00 C ATOM 0 H TRP A 4 -10.942 6.202 -7.417 1.00 0.00 H new ATOM 0 HA TRP A 4 -9.926 4.387 -6.615 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -7.992 5.955 -6.882 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -8.175 6.445 -5.209 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -8.843 2.897 -5.203 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.781 1.483 -4.547 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.291 6.504 -5.769 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.001 1.909 -4.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.937 5.930 -5.317 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.304 3.663 -4.599 1.00 0.00 H new ATOM 93 N PRO A 5 -11.511 4.297 -4.475 1.00 0.00 N ATOM 94 CA PRO A 5 -12.105 3.879 -3.200 1.00 0.00 C ATOM 95 C PRO A 5 -11.461 2.613 -2.643 1.00 0.00 C ATOM 96 O PRO A 5 -12.125 1.592 -2.463 1.00 0.00 O ATOM 97 CB PRO A 5 -13.568 3.619 -3.564 1.00 0.00 C ATOM 98 CG PRO A 5 -13.537 3.248 -5.004 1.00 0.00 C ATOM 99 CD PRO A 5 -12.414 4.041 -5.615 1.00 0.00 C ATOM 0 HA PRO A 5 -11.969 4.630 -2.421 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -13.991 2.818 -2.957 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -14.182 4.504 -3.396 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.370 2.178 -5.127 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -14.486 3.481 -5.487 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.913 3.483 -6.406 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -12.774 4.970 -6.058 1.00 0.00 H new ATOM 107 N LEU A 6 -10.162 2.687 -2.365 1.00 0.00 N ATOM 108 CA LEU A 6 -9.429 1.549 -1.827 1.00 0.00 C ATOM 109 C LEU A 6 -8.133 2.006 -1.164 1.00 0.00 C ATOM 110 O LEU A 6 -7.121 1.305 -1.202 1.00 0.00 O ATOM 111 CB LEU A 6 -9.124 0.544 -2.937 1.00 0.00 C ATOM 112 CG LEU A 6 -9.035 -0.915 -2.483 1.00 0.00 C ATOM 113 CD1 LEU A 6 -10.366 -1.620 -2.692 1.00 0.00 C ATOM 114 CD2 LEU A 6 -7.924 -1.641 -3.227 1.00 0.00 C ATOM 0 H LEU A 6 -9.597 3.525 -2.504 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.051 1.067 -1.073 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.897 0.624 -3.701 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.180 0.820 -3.407 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.801 -0.929 -1.419 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.284 -2.656 -2.364 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -11.140 -1.116 -2.113 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -10.629 -1.594 -3.749 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.877 -2.677 -2.890 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.127 -1.617 -4.298 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.971 -1.151 -3.027 1.00 0.00 H new ATOM 126 N VAL A 7 -8.172 3.190 -0.559 1.00 0.00 N ATOM 127 CA VAL A 7 -7.004 3.751 0.112 1.00 0.00 C ATOM 128 C VAL A 7 -6.579 2.903 1.312 1.00 0.00 C ATOM 129 O VAL A 7 -5.422 2.493 1.404 1.00 0.00 O ATOM 130 CB VAL A 7 -7.263 5.195 0.580 1.00 0.00 C ATOM 131 CG1 VAL A 7 -5.978 5.834 1.081 1.00 0.00 C ATOM 132 CG2 VAL A 7 -7.872 6.019 -0.544 1.00 0.00 C ATOM 0 H VAL A 7 -9.003 3.781 -0.520 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.198 3.752 -0.622 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.973 5.167 1.406 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.182 6.854 1.407 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.587 5.256 1.919 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.242 5.850 0.277 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.048 7.036 -0.195 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.188 6.040 -1.392 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -8.817 5.572 -0.852 1.00 0.00 H new ATOM 142 N PRO A 8 -7.501 2.630 2.258 1.00 0.00 N ATOM 143 CA PRO A 8 -7.189 1.833 3.450 1.00 0.00 C ATOM 144 C PRO A 8 -6.611 0.463 3.109 1.00 0.00 C ATOM 145 O PRO A 8 -5.940 -0.158 3.933 1.00 0.00 O ATOM 146 CB PRO A 8 -8.544 1.681 4.161 1.00 0.00 C ATOM 147 CG PRO A 8 -9.570 2.072 3.151 1.00 0.00 C ATOM 148 CD PRO A 8 -8.904 3.073 2.254 1.00 0.00 C ATOM 0 HA PRO A 8 -6.427 2.317 4.061 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.697 0.656 4.499 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.598 2.319 5.043 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.910 1.205 2.584 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.448 2.503 3.633 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.329 3.063 1.250 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.009 4.089 2.634 1.00 0.00 H new ATOM 156 N VAL A 9 -6.872 -0.007 1.892 1.00 0.00 N ATOM 157 CA VAL A 9 -6.372 -1.307 1.456 1.00 0.00 C ATOM 158 C VAL A 9 -5.056 -1.167 0.699 1.00 0.00 C ATOM 159 O VAL A 9 -4.211 -2.058 0.737 1.00 0.00 O ATOM 160 CB VAL A 9 -7.384 -2.039 0.553 1.00 0.00 C ATOM 161 CG1 VAL A 9 -7.113 -3.535 0.555 1.00 0.00 C ATOM 162 CG2 VAL A 9 -8.812 -1.750 0.992 1.00 0.00 C ATOM 0 H VAL A 9 -7.424 0.490 1.193 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.215 -1.893 2.361 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.264 -1.668 -0.465 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.837 -4.037 -0.088 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -6.106 -3.723 0.183 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.202 -3.920 1.571 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.507 -2.278 0.339 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.952 -2.087 2.019 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.001 -0.678 0.932 1.00 0.00 H new ATOM 172 N ALA A 10 -4.889 -0.042 0.007 1.00 0.00 N ATOM 173 CA ALA A 10 -3.675 0.210 -0.761 1.00 0.00 C ATOM 174 C ALA A 10 -2.429 -0.039 0.081 1.00 0.00 C ATOM 175 O ALA A 10 -1.412 -0.513 -0.423 1.00 0.00 O ATOM 176 CB ALA A 10 -3.670 1.632 -1.301 1.00 0.00 C ATOM 0 H ALA A 10 -5.579 0.708 -0.037 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.661 -0.485 -1.601 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.757 1.801 -1.871 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.534 1.778 -1.949 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.715 2.337 -0.471 1.00 0.00 H new ATOM 182 N ILE A 11 -2.514 0.277 1.367 1.00 0.00 N ATOM 183 CA ILE A 11 -1.389 0.084 2.272 1.00 0.00 C ATOM 184 C ILE A 11 -1.442 -1.287 2.941 1.00 0.00 C ATOM 185 O ILE A 11 -0.822 -1.504 3.983 1.00 0.00 O ATOM 186 CB ILE A 11 -1.340 1.173 3.364 1.00 0.00 C ATOM 187 CG1 ILE A 11 -1.743 2.533 2.786 1.00 0.00 C ATOM 188 CG2 ILE A 11 0.051 1.246 3.977 1.00 0.00 C ATOM 189 CD1 ILE A 11 -3.126 2.984 3.209 1.00 0.00 C ATOM 0 H ILE A 11 -3.348 0.667 1.806 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.488 0.154 1.662 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.051 0.909 4.147 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.014 3.281 3.097 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.703 2.483 1.698 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.070 2.019 4.746 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.303 0.284 4.423 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.778 1.488 3.202 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.345 3.954 2.763 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.865 2.256 2.874 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.165 3.067 4.295 1.00 0.00 H new ATOM 201 N ASN A 12 -2.180 -2.214 2.337 1.00 0.00 N ATOM 202 CA ASN A 12 -2.302 -3.560 2.877 1.00 0.00 C ATOM 203 C ASN A 12 -1.535 -4.555 2.011 1.00 0.00 C ATOM 204 O ASN A 12 -0.945 -5.509 2.518 1.00 0.00 O ATOM 205 CB ASN A 12 -3.773 -3.963 2.960 1.00 0.00 C ATOM 206 CG ASN A 12 -3.964 -5.360 3.519 1.00 0.00 C ATOM 207 OD1 ASN A 12 -4.209 -6.310 2.776 1.00 0.00 O ATOM 208 ND2 ASN A 12 -3.851 -5.490 4.836 1.00 0.00 N ATOM 0 H ASN A 12 -2.701 -2.056 1.475 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.875 -3.570 3.880 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.307 -3.249 3.587 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.217 -3.909 1.966 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.968 -6.406 5.270 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.647 -4.674 5.413 1.00 0.00 H new ATOM 215 N THR A 13 -1.550 -4.325 0.701 1.00 0.00 N ATOM 216 CA THR A 13 -0.859 -5.202 -0.237 1.00 0.00 C ATOM 217 C THR A 13 0.188 -4.439 -1.051 1.00 0.00 C ATOM 218 O THR A 13 1.025 -5.048 -1.718 1.00 0.00 O ATOM 219 CB THR A 13 -1.863 -5.867 -1.177 1.00 0.00 C ATOM 220 OG1 THR A 13 -2.856 -6.559 -0.443 1.00 0.00 O ATOM 221 CG2 THR A 13 -1.226 -6.855 -2.130 1.00 0.00 C ATOM 0 H THR A 13 -2.033 -3.539 0.266 1.00 0.00 H new ATOM 0 HA THR A 13 -0.344 -5.968 0.344 1.00 0.00 H new ATOM 0 HB THR A 13 -2.297 -5.053 -1.758 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.490 -6.976 -1.063 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.994 -7.291 -2.769 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.489 -6.342 -2.747 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.736 -7.645 -1.561 1.00 0.00 H new ATOM 229 N VAL A 14 0.144 -3.109 -0.997 1.00 0.00 N ATOM 230 CA VAL A 14 1.097 -2.287 -1.733 1.00 0.00 C ATOM 231 C VAL A 14 2.143 -1.691 -0.796 1.00 0.00 C ATOM 232 O VAL A 14 3.194 -1.225 -1.239 1.00 0.00 O ATOM 233 CB VAL A 14 0.395 -1.145 -2.499 1.00 0.00 C ATOM 234 CG1 VAL A 14 1.297 -0.604 -3.596 1.00 0.00 C ATOM 235 CG2 VAL A 14 -0.932 -1.619 -3.078 1.00 0.00 C ATOM 0 H VAL A 14 -0.539 -2.581 -0.453 1.00 0.00 H new ATOM 0 HA VAL A 14 1.586 -2.942 -2.454 1.00 0.00 H new ATOM 0 HB VAL A 14 0.189 -0.338 -1.796 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.785 0.200 -4.125 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.217 -0.220 -3.155 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.537 -1.404 -4.297 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.409 -0.798 -3.613 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.754 -2.446 -3.765 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.583 -1.952 -2.270 1.00 0.00 H new ATOM 245 N ALA A 15 1.850 -1.707 0.501 1.00 0.00 N ATOM 246 CA ALA A 15 2.757 -1.170 1.502 1.00 0.00 C ATOM 247 C ALA A 15 3.932 -2.111 1.749 1.00 0.00 C ATOM 248 O ALA A 15 5.037 -1.671 2.071 1.00 0.00 O ATOM 249 CB ALA A 15 2.007 -0.908 2.799 1.00 0.00 C ATOM 0 H ALA A 15 0.985 -2.090 0.882 1.00 0.00 H new ATOM 0 HA ALA A 15 3.158 -0.229 1.125 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.695 -0.506 3.542 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.208 -0.189 2.618 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.580 -1.841 3.167 1.00 0.00 H new ATOM 255 N ALA A 16 3.687 -3.410 1.607 1.00 0.00 N ATOM 256 CA ALA A 16 4.725 -4.412 1.824 1.00 0.00 C ATOM 257 C ALA A 16 5.584 -4.607 0.579 1.00 0.00 C ATOM 258 O ALA A 16 6.738 -5.024 0.672 1.00 0.00 O ATOM 259 CB ALA A 16 4.100 -5.733 2.245 1.00 0.00 C ATOM 0 H ALA A 16 2.779 -3.793 1.343 1.00 0.00 H new ATOM 0 HA ALA A 16 5.374 -4.053 2.623 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.885 -6.473 2.404 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.541 -5.593 3.170 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.426 -6.082 1.463 1.00 0.00 H new ATOM 265 N GLY A 17 5.017 -4.311 -0.586 1.00 0.00 N ATOM 266 CA GLY A 17 5.752 -4.471 -1.827 1.00 0.00 C ATOM 267 C GLY A 17 6.327 -3.166 -2.346 1.00 0.00 C ATOM 268 O GLY A 17 7.532 -2.931 -2.258 1.00 0.00 O ATOM 0 H GLY A 17 4.064 -3.964 -0.693 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.562 -5.184 -1.674 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.091 -4.897 -2.582 1.00 0.00 H new ATOM 272 N ILE A 18 5.464 -2.320 -2.897 1.00 0.00 N ATOM 273 CA ILE A 18 5.890 -1.037 -3.443 1.00 0.00 C ATOM 274 C ILE A 18 6.482 -0.138 -2.362 1.00 0.00 C ATOM 275 O ILE A 18 7.406 0.633 -2.623 1.00 0.00 O ATOM 276 CB ILE A 18 4.720 -0.301 -4.124 1.00 0.00 C ATOM 277 CG1 ILE A 18 4.034 -1.216 -5.140 1.00 0.00 C ATOM 278 CG2 ILE A 18 5.213 0.971 -4.798 1.00 0.00 C ATOM 279 CD1 ILE A 18 4.954 -1.692 -6.244 1.00 0.00 C ATOM 0 H ILE A 18 4.463 -2.500 -2.977 1.00 0.00 H new ATOM 0 HA ILE A 18 6.658 -1.253 -4.185 1.00 0.00 H new ATOM 0 HB ILE A 18 3.992 -0.026 -3.361 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.626 -2.082 -4.619 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.192 -0.685 -5.584 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.374 1.479 -5.274 1.00 0.00 H new ATOM 0 HG22 ILE A 18 5.659 1.629 -4.052 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.959 0.718 -5.551 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.400 -2.336 -6.927 1.00 0.00 H new ATOM 0 HD12 ILE A 18 5.342 -0.832 -6.790 1.00 0.00 H new ATOM 0 HD13 ILE A 18 5.783 -2.251 -5.811 1.00 0.00 H new ATOM 291 N ASN A 19 5.942 -0.232 -1.154 1.00 0.00 N ATOM 292 CA ASN A 19 6.418 0.584 -0.040 1.00 0.00 C ATOM 293 C ASN A 19 7.287 -0.234 0.911 1.00 0.00 C ATOM 294 O ASN A 19 7.064 -0.243 2.121 1.00 0.00 O ATOM 295 CB ASN A 19 5.233 1.184 0.717 1.00 0.00 C ATOM 296 CG ASN A 19 5.566 2.524 1.342 1.00 0.00 C ATOM 297 OD1 ASN A 19 6.688 3.018 1.218 1.00 0.00 O ATOM 298 ND2 ASN A 19 4.591 3.120 2.019 1.00 0.00 N ATOM 0 H ASN A 19 5.176 -0.863 -0.919 1.00 0.00 H new ATOM 0 HA ASN A 19 7.028 1.390 -0.448 1.00 0.00 H new ATOM 0 HB2 ASN A 19 4.392 1.304 0.034 1.00 0.00 H new ATOM 0 HB3 ASN A 19 4.915 0.492 1.496 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.756 4.024 2.462 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.677 2.674 2.096 1.00 0.00 H new ATOM 305 N LEU A 20 8.286 -0.916 0.357 1.00 0.00 N ATOM 306 CA LEU A 20 9.190 -1.728 1.162 1.00 0.00 C ATOM 307 C LEU A 20 10.597 -1.722 0.573 1.00 0.00 C ATOM 308 O LEU A 20 11.509 -1.114 1.134 1.00 0.00 O ATOM 309 CB LEU A 20 8.665 -3.165 1.267 1.00 0.00 C ATOM 310 CG LEU A 20 9.338 -4.027 2.337 1.00 0.00 C ATOM 311 CD1 LEU A 20 10.757 -4.385 1.922 1.00 0.00 C ATOM 312 CD2 LEU A 20 9.338 -3.311 3.680 1.00 0.00 C ATOM 0 H LEU A 20 8.488 -0.922 -0.643 1.00 0.00 H new ATOM 0 HA LEU A 20 9.236 -1.296 2.162 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.595 -3.130 1.471 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.789 -3.652 0.300 1.00 0.00 H new ATOM 0 HG LEU A 20 8.768 -4.950 2.441 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.219 -4.998 2.696 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.733 -4.941 0.985 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.338 -3.473 1.787 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.821 -3.940 4.428 1.00 0.00 H new ATOM 0 HD22 LEU A 20 9.882 -2.371 3.591 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.311 -3.109 3.984 1.00 0.00 H new ATOM 324 N TYR A 21 10.768 -2.390 -0.563 1.00 0.00 N ATOM 325 CA TYR A 21 12.068 -2.446 -1.221 1.00 0.00 C ATOM 326 C TYR A 21 12.561 -1.044 -1.549 1.00 0.00 C ATOM 327 O TYR A 21 13.725 -0.716 -1.328 1.00 0.00 O ATOM 328 CB TYR A 21 11.983 -3.281 -2.497 1.00 0.00 C ATOM 329 CG TYR A 21 13.260 -4.026 -2.817 1.00 0.00 C ATOM 330 CD1 TYR A 21 14.296 -3.405 -3.502 1.00 0.00 C ATOM 331 CD2 TYR A 21 13.429 -5.351 -2.433 1.00 0.00 C ATOM 332 CE1 TYR A 21 15.464 -4.082 -3.796 1.00 0.00 C ATOM 333 CE2 TYR A 21 14.594 -6.034 -2.723 1.00 0.00 C ATOM 334 CZ TYR A 21 15.609 -5.396 -3.405 1.00 0.00 C ATOM 335 OH TYR A 21 16.771 -6.073 -3.695 1.00 0.00 O ATOM 0 H TYR A 21 10.026 -2.898 -1.045 1.00 0.00 H new ATOM 0 HA TYR A 21 12.777 -2.916 -0.539 1.00 0.00 H new ATOM 0 HB2 TYR A 21 11.168 -3.998 -2.399 1.00 0.00 H new ATOM 0 HB3 TYR A 21 11.734 -2.628 -3.333 1.00 0.00 H new ATOM 0 HD1 TYR A 21 14.187 -2.376 -3.810 1.00 0.00 H new ATOM 0 HD2 TYR A 21 12.637 -5.855 -1.899 1.00 0.00 H new ATOM 0 HE1 TYR A 21 16.260 -3.584 -4.330 1.00 0.00 H new ATOM 0 HE2 TYR A 21 14.710 -7.063 -2.417 1.00 0.00 H new ATOM 0 HH TYR A 21 16.712 -6.988 -3.349 1.00 0.00 H new ATOM 345 N LYS A 22 11.663 -0.219 -2.074 1.00 0.00 N ATOM 346 CA LYS A 22 11.999 1.150 -2.432 1.00 0.00 C ATOM 347 C LYS A 22 12.072 2.042 -1.195 1.00 0.00 C ATOM 348 O LYS A 22 12.703 3.099 -1.218 1.00 0.00 O ATOM 349 CB LYS A 22 10.967 1.707 -3.416 1.00 0.00 C ATOM 350 CG LYS A 22 11.439 2.949 -4.154 1.00 0.00 C ATOM 351 CD LYS A 22 10.808 4.210 -3.585 1.00 0.00 C ATOM 352 CE LYS A 22 9.318 4.267 -3.874 1.00 0.00 C ATOM 353 NZ LYS A 22 8.754 5.623 -3.624 1.00 0.00 N ATOM 0 H LYS A 22 10.694 -0.477 -2.261 1.00 0.00 H new ATOM 0 HA LYS A 22 12.981 1.142 -2.906 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.717 0.935 -4.144 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.051 1.942 -2.874 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.524 3.022 -4.087 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.190 2.862 -5.212 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.972 4.246 -2.508 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.296 5.086 -4.011 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.139 3.985 -4.912 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.799 3.538 -3.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.735 5.619 -3.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.902 5.882 -2.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.230 6.315 -4.236 1.00 0.00 H new ATOM 367 N ALA A 23 11.420 1.615 -0.114 1.00 0.00 N ATOM 368 CA ALA A 23 11.413 2.386 1.124 1.00 0.00 C ATOM 369 C ALA A 23 12.750 2.290 1.849 1.00 0.00 C ATOM 370 O ALA A 23 13.338 3.303 2.227 1.00 0.00 O ATOM 371 CB ALA A 23 10.284 1.916 2.030 1.00 0.00 C ATOM 0 H ALA A 23 10.893 0.743 -0.072 1.00 0.00 H new ATOM 0 HA ALA A 23 11.250 3.432 0.866 1.00 0.00 H new ATOM 0 HB1 ALA A 23 10.290 2.499 2.951 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.329 2.050 1.521 1.00 0.00 H new ATOM 0 HB3 ALA A 23 10.423 0.861 2.268 1.00 0.00 H new ATOM 377 N ILE A 24 13.221 1.066 2.045 1.00 0.00 N ATOM 378 CA ILE A 24 14.484 0.831 2.731 1.00 0.00 C ATOM 379 C ILE A 24 15.671 0.907 1.781 1.00 0.00 C ATOM 380 O ILE A 24 16.813 0.667 2.170 1.00 0.00 O ATOM 381 CB ILE A 24 14.493 -0.540 3.425 1.00 0.00 C ATOM 382 CG1 ILE A 24 13.228 -0.723 4.268 1.00 0.00 C ATOM 383 CG2 ILE A 24 15.740 -0.697 4.283 1.00 0.00 C ATOM 384 CD1 ILE A 24 12.538 -2.049 4.038 1.00 0.00 C ATOM 0 H ILE A 24 12.745 0.218 1.737 1.00 0.00 H new ATOM 0 HA ILE A 24 14.579 1.620 3.477 1.00 0.00 H new ATOM 0 HB ILE A 24 14.508 -1.315 2.658 1.00 0.00 H new ATOM 0 HG12 ILE A 24 13.488 -0.636 5.323 1.00 0.00 H new ATOM 0 HG13 ILE A 24 12.531 0.084 4.043 1.00 0.00 H new ATOM 0 HG21 ILE A 24 15.728 -1.674 4.766 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.627 -0.613 3.655 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.759 0.084 5.043 1.00 0.00 H new ATOM 0 HD11 ILE A 24 11.650 -2.111 4.667 1.00 0.00 H new ATOM 0 HD12 ILE A 24 12.247 -2.131 2.991 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.219 -2.862 4.290 1.00 0.00 H new ATOM 396 N ARG A 25 15.385 1.242 0.540 1.00 0.00 N ATOM 397 CA ARG A 25 16.411 1.356 -0.485 1.00 0.00 C ATOM 398 C ARG A 25 16.380 2.719 -1.162 1.00 0.00 C ATOM 399 O ARG A 25 17.115 2.974 -2.115 1.00 0.00 O ATOM 400 CB ARG A 25 16.230 0.265 -1.529 1.00 0.00 C ATOM 401 CG ARG A 25 17.481 -0.019 -2.344 1.00 0.00 C ATOM 402 CD ARG A 25 17.136 -0.466 -3.756 1.00 0.00 C ATOM 403 NE ARG A 25 18.229 -1.216 -4.372 1.00 0.00 N ATOM 404 CZ ARG A 25 18.638 -2.411 -3.951 1.00 0.00 C ATOM 405 NH1 ARG A 25 18.047 -2.995 -2.916 1.00 0.00 N ATOM 406 NH2 ARG A 25 19.640 -3.022 -4.567 1.00 0.00 N ATOM 0 H ARG A 25 14.441 1.443 0.211 1.00 0.00 H new ATOM 0 HA ARG A 25 17.379 1.242 0.004 1.00 0.00 H new ATOM 0 HB2 ARG A 25 15.916 -0.652 -1.031 1.00 0.00 H new ATOM 0 HB3 ARG A 25 15.425 0.552 -2.205 1.00 0.00 H new ATOM 0 HG2 ARG A 25 18.101 0.877 -2.386 1.00 0.00 H new ATOM 0 HG3 ARG A 25 18.071 -0.792 -1.850 1.00 0.00 H new ATOM 0 HD2 ARG A 25 16.239 -1.085 -3.732 1.00 0.00 H new ATOM 0 HD3 ARG A 25 16.905 0.407 -4.367 1.00 0.00 H new ATOM 0 HE ARG A 25 18.706 -0.799 -5.171 1.00 0.00 H new ATOM 0 HH11 ARG A 25 17.276 -2.528 -2.439 1.00 0.00 H new ATOM 0 HH12 ARG A 25 18.364 -3.911 -2.598 1.00 0.00 H new ATOM 0 HH21 ARG A 25 20.097 -2.577 -5.363 1.00 0.00 H new ATOM 0 HH22 ARG A 25 19.954 -3.938 -4.245 1.00 0.00 H new ATOM 420 N ARG A 26 15.525 3.583 -0.654 1.00 0.00 N ATOM 421 CA ARG A 26 15.378 4.928 -1.188 1.00 0.00 C ATOM 422 C ARG A 26 14.761 5.860 -0.152 1.00 0.00 C ATOM 423 O ARG A 26 13.966 6.740 -0.488 1.00 0.00 O ATOM 424 CB ARG A 26 14.516 4.907 -2.454 1.00 0.00 C ATOM 425 CG ARG A 26 14.990 5.872 -3.529 1.00 0.00 C ATOM 426 CD ARG A 26 13.867 6.781 -4.002 1.00 0.00 C ATOM 427 NE ARG A 26 13.814 8.028 -3.241 1.00 0.00 N ATOM 428 CZ ARG A 26 12.747 8.824 -3.196 1.00 0.00 C ATOM 429 NH1 ARG A 26 11.646 8.508 -3.864 1.00 0.00 N ATOM 430 NH2 ARG A 26 12.784 9.939 -2.480 1.00 0.00 N ATOM 0 H ARG A 26 14.914 3.377 0.136 1.00 0.00 H new ATOM 0 HA ARG A 26 16.370 5.302 -1.440 1.00 0.00 H new ATOM 0 HB2 ARG A 26 14.509 3.896 -2.862 1.00 0.00 H new ATOM 0 HB3 ARG A 26 13.487 5.150 -2.187 1.00 0.00 H new ATOM 0 HG2 ARG A 26 15.809 6.477 -3.140 1.00 0.00 H new ATOM 0 HG3 ARG A 26 15.384 5.309 -4.375 1.00 0.00 H new ATOM 0 HD2 ARG A 26 14.005 7.007 -5.059 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.915 6.259 -3.909 1.00 0.00 H new ATOM 0 HE ARG A 26 14.642 8.305 -2.714 1.00 0.00 H new ATOM 0 HH11 ARG A 26 11.613 7.651 -4.416 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.832 9.122 -3.825 1.00 0.00 H new ATOM 0 HH21 ARG A 26 13.629 10.186 -1.965 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.968 10.550 -2.445 1.00 0.00 H new ATOM 444 N LYS A 27 15.129 5.663 1.109 1.00 0.00 N ATOM 445 CA LYS A 27 14.613 6.487 2.195 1.00 0.00 C ATOM 446 C LYS A 27 15.359 7.816 2.272 1.00 0.00 C ATOM 447 O LYS A 27 16.580 7.792 2.531 1.00 0.00 O ATOM 448 CB LYS A 27 14.728 5.745 3.529 1.00 0.00 C ATOM 449 CG LYS A 27 13.569 6.012 4.475 1.00 0.00 C ATOM 450 CD LYS A 27 13.373 4.866 5.454 1.00 0.00 C ATOM 451 CE LYS A 27 12.233 3.955 5.026 1.00 0.00 C ATOM 452 NZ LYS A 27 12.540 2.522 5.278 1.00 0.00 N ATOM 453 OXT LYS A 27 14.716 8.867 2.072 1.00 0.00 O ATOM 0 H LYS A 27 15.784 4.939 1.404 1.00 0.00 H new ATOM 0 HA LYS A 27 13.562 6.692 1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 27 14.789 4.674 3.336 1.00 0.00 H new ATOM 0 HB3 LYS A 27 15.659 6.034 4.017 1.00 0.00 H new ATOM 0 HG2 LYS A 27 13.753 6.935 5.026 1.00 0.00 H new ATOM 0 HG3 LYS A 27 12.655 6.161 3.900 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.294 4.288 5.528 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.167 5.266 6.447 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.326 4.232 5.564 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.031 4.101 3.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.986 1.929 4.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.554 2.352 5.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.295 2.282 6.260 1.00 0.00 H new TER 467 LYS A 27