USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=3 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 Single : A 1 LYS N :NH3+ -159:sc= 0.694 (180deg=0.366) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.631 K(o=-0.63,f=-2.8!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.217 K(o=-0.22,f=-2) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -17.628 3.408 -2.320 1.00 0.00 N ATOM 2 CA LYS A 1 -18.734 3.025 -3.236 1.00 0.00 C ATOM 3 C LYS A 1 -19.644 1.981 -2.593 1.00 0.00 C ATOM 4 O LYS A 1 -19.804 0.877 -3.112 1.00 0.00 O ATOM 5 CB LYS A 1 -18.126 2.474 -4.528 1.00 0.00 C ATOM 6 CG LYS A 1 -17.404 3.525 -5.357 1.00 0.00 C ATOM 7 CD LYS A 1 -18.151 3.831 -6.646 1.00 0.00 C ATOM 8 CE LYS A 1 -17.923 2.754 -7.694 1.00 0.00 C ATOM 9 NZ LYS A 1 -17.660 3.334 -9.040 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.248 4.334 -2.603 1.00 0.00 H new ATOM 0 H2 LYS A 1 -17.988 3.465 -1.346 1.00 0.00 H new ATOM 0 H3 LYS A 1 -16.874 2.694 -2.369 1.00 0.00 H new ATOM 0 HA LYS A 1 -19.343 3.903 -3.452 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -17.427 1.676 -4.279 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -18.917 2.028 -5.131 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -17.296 4.439 -4.773 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -16.399 3.176 -5.592 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -19.217 3.917 -6.438 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -17.824 4.795 -7.037 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.080 2.131 -7.396 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -18.797 2.105 -7.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.510 2.566 -9.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -18.475 3.908 -9.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.811 3.933 -9.000 1.00 0.00 H new ATOM 25 N ARG A 2 -20.238 2.341 -1.460 1.00 0.00 N ATOM 26 CA ARG A 2 -21.132 1.437 -0.747 1.00 0.00 C ATOM 27 C ARG A 2 -20.396 0.169 -0.326 1.00 0.00 C ATOM 28 O ARG A 2 -20.083 -0.684 -1.156 1.00 0.00 O ATOM 29 CB ARG A 2 -22.333 1.076 -1.625 1.00 0.00 C ATOM 30 CG ARG A 2 -23.077 2.286 -2.164 1.00 0.00 C ATOM 31 CD ARG A 2 -24.574 2.029 -2.254 1.00 0.00 C ATOM 32 NE ARG A 2 -25.307 2.684 -1.173 1.00 0.00 N ATOM 33 CZ ARG A 2 -25.615 3.980 -1.165 1.00 0.00 C ATOM 34 NH1 ARG A 2 -25.259 4.760 -2.179 1.00 0.00 N ATOM 35 NH2 ARG A 2 -26.284 4.495 -0.144 1.00 0.00 N ATOM 0 H ARG A 2 -20.116 3.251 -1.017 1.00 0.00 H new ATOM 0 HA ARG A 2 -21.487 1.946 0.149 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -21.991 0.468 -2.462 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -23.024 0.463 -1.047 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -22.893 3.144 -1.518 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -22.691 2.541 -3.151 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -24.946 2.387 -3.214 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -24.760 0.956 -2.220 1.00 0.00 H new ATOM 0 HE ARG A 2 -25.600 2.116 -0.378 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -24.747 4.367 -2.969 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -25.497 5.752 -2.168 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -26.563 3.899 0.635 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -26.520 5.487 -0.137 1.00 0.00 H new ATOM 49 N PHE A 3 -20.120 0.053 0.970 1.00 0.00 N ATOM 50 CA PHE A 3 -19.419 -1.110 1.500 1.00 0.00 C ATOM 51 C PHE A 3 -18.019 -1.218 0.904 1.00 0.00 C ATOM 52 O PHE A 3 -17.852 -1.600 -0.255 1.00 0.00 O ATOM 53 CB PHE A 3 -20.212 -2.387 1.212 1.00 0.00 C ATOM 54 CG PHE A 3 -20.687 -3.092 2.451 1.00 0.00 C ATOM 55 CD1 PHE A 3 -21.772 -2.610 3.165 1.00 0.00 C ATOM 56 CD2 PHE A 3 -20.046 -4.235 2.902 1.00 0.00 C ATOM 57 CE1 PHE A 3 -22.210 -3.257 4.306 1.00 0.00 C ATOM 58 CE2 PHE A 3 -20.478 -4.886 4.042 1.00 0.00 C ATOM 59 CZ PHE A 3 -21.563 -4.396 4.745 1.00 0.00 C ATOM 0 H PHE A 3 -20.371 0.750 1.671 1.00 0.00 H new ATOM 0 HA PHE A 3 -19.326 -0.987 2.579 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -21.074 -2.138 0.593 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -19.589 -3.068 0.632 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -22.281 -1.720 2.827 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -19.198 -4.622 2.356 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -23.057 -2.872 4.854 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -19.969 -5.776 4.383 1.00 0.00 H new ATOM 0 HZ PHE A 3 -21.904 -4.903 5.636 1.00 0.00 H new ATOM 69 N TRP A 4 -17.012 -0.875 1.703 1.00 0.00 N ATOM 70 CA TRP A 4 -15.625 -0.930 1.256 1.00 0.00 C ATOM 71 C TRP A 4 -14.866 -2.044 1.975 1.00 0.00 C ATOM 72 O TRP A 4 -14.408 -1.865 3.104 1.00 0.00 O ATOM 73 CB TRP A 4 -14.933 0.416 1.505 1.00 0.00 C ATOM 74 CG TRP A 4 -14.812 1.276 0.294 1.00 0.00 C ATOM 75 CD1 TRP A 4 -15.268 0.979 -0.938 1.00 0.00 C ATOM 76 CD2 TRP A 4 -14.196 2.565 0.201 1.00 0.00 C ATOM 77 NE1 TRP A 4 -14.981 1.998 -1.816 1.00 0.00 N ATOM 78 CE2 TRP A 4 -14.320 2.988 -1.135 1.00 0.00 C ATOM 79 CE3 TRP A 4 -13.552 3.403 1.116 1.00 0.00 C ATOM 80 CZ2 TRP A 4 -13.826 4.211 -1.580 1.00 0.00 C ATOM 81 CZ3 TRP A 4 -13.062 4.618 0.674 1.00 0.00 C ATOM 82 CH2 TRP A 4 -13.202 5.012 -0.662 1.00 0.00 C ATOM 0 H TRP A 4 -17.132 -0.556 2.664 1.00 0.00 H new ATOM 0 HA TRP A 4 -15.621 -1.142 0.187 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -15.488 0.961 2.269 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -13.936 0.230 1.906 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -15.786 0.068 -1.200 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -15.220 2.015 -2.808 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -13.439 3.107 2.149 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -13.931 4.516 -2.611 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -12.563 5.274 1.371 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -12.809 5.968 -0.975 1.00 0.00 H new ATOM 93 N PRO A 5 -14.721 -3.216 1.330 1.00 0.00 N ATOM 94 CA PRO A 5 -14.012 -4.358 1.918 1.00 0.00 C ATOM 95 C PRO A 5 -12.558 -4.036 2.242 1.00 0.00 C ATOM 96 O PRO A 5 -12.157 -4.030 3.406 1.00 0.00 O ATOM 97 CB PRO A 5 -14.089 -5.438 0.832 1.00 0.00 C ATOM 98 CG PRO A 5 -15.216 -5.022 -0.052 1.00 0.00 C ATOM 99 CD PRO A 5 -15.234 -3.523 -0.017 1.00 0.00 C ATOM 0 HA PRO A 5 -14.457 -4.660 2.866 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -13.155 -5.504 0.275 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -14.271 -6.421 1.266 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -15.070 -5.387 -1.069 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -16.162 -5.432 0.302 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -14.604 -3.094 -0.796 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -16.239 -3.128 -0.166 1.00 0.00 H new ATOM 107 N LEU A 6 -11.776 -3.773 1.206 1.00 0.00 N ATOM 108 CA LEU A 6 -10.362 -3.452 1.373 1.00 0.00 C ATOM 109 C LEU A 6 -9.923 -2.388 0.371 1.00 0.00 C ATOM 110 O LEU A 6 -8.780 -2.386 -0.085 1.00 0.00 O ATOM 111 CB LEU A 6 -9.510 -4.712 1.205 1.00 0.00 C ATOM 112 CG LEU A 6 -8.366 -4.862 2.208 1.00 0.00 C ATOM 113 CD1 LEU A 6 -7.295 -3.810 1.958 1.00 0.00 C ATOM 114 CD2 LEU A 6 -8.891 -4.760 3.633 1.00 0.00 C ATOM 0 H LEU A 6 -12.095 -3.775 0.237 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.220 -3.057 2.379 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.159 -5.584 1.286 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.092 -4.717 0.198 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.918 -5.847 2.075 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.489 -3.932 2.681 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.898 -3.927 0.949 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.730 -2.816 2.064 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.064 -4.869 4.334 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.364 -3.789 3.778 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.622 -5.549 3.809 1.00 0.00 H new ATOM 126 N VAL A 7 -10.839 -1.489 0.031 1.00 0.00 N ATOM 127 CA VAL A 7 -10.548 -0.422 -0.917 1.00 0.00 C ATOM 128 C VAL A 7 -9.742 0.707 -0.271 1.00 0.00 C ATOM 129 O VAL A 7 -8.740 1.153 -0.829 1.00 0.00 O ATOM 130 CB VAL A 7 -11.837 0.164 -1.522 1.00 0.00 C ATOM 131 CG1 VAL A 7 -11.510 1.106 -2.670 1.00 0.00 C ATOM 132 CG2 VAL A 7 -12.765 -0.951 -1.986 1.00 0.00 C ATOM 0 H VAL A 7 -11.790 -1.478 0.399 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.952 -0.873 -1.711 1.00 0.00 H new ATOM 0 HB VAL A 7 -12.350 0.736 -0.749 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.434 1.510 -3.084 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.889 1.924 -2.304 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.972 0.561 -3.446 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -13.671 -0.518 -2.411 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.261 -1.552 -2.743 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -13.028 -1.582 -1.137 1.00 0.00 H new ATOM 142 N PRO A 8 -10.164 1.191 0.915 1.00 0.00 N ATOM 143 CA PRO A 8 -9.465 2.273 1.610 1.00 0.00 C ATOM 144 C PRO A 8 -8.206 1.794 2.329 1.00 0.00 C ATOM 145 O PRO A 8 -7.336 2.595 2.675 1.00 0.00 O ATOM 146 CB PRO A 8 -10.503 2.761 2.618 1.00 0.00 C ATOM 147 CG PRO A 8 -11.316 1.554 2.928 1.00 0.00 C ATOM 148 CD PRO A 8 -11.352 0.732 1.665 1.00 0.00 C ATOM 0 HA PRO A 8 -9.116 3.042 0.921 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.029 3.161 3.514 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -11.118 3.558 2.200 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.874 0.988 3.748 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.323 1.833 3.239 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -11.302 -0.335 1.880 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.270 0.901 1.103 1.00 0.00 H new ATOM 156 N VAL A 9 -8.113 0.487 2.555 1.00 0.00 N ATOM 157 CA VAL A 9 -6.960 -0.088 3.235 1.00 0.00 C ATOM 158 C VAL A 9 -5.959 -0.685 2.246 1.00 0.00 C ATOM 159 O VAL A 9 -4.900 -1.169 2.643 1.00 0.00 O ATOM 160 CB VAL A 9 -7.382 -1.182 4.233 1.00 0.00 C ATOM 161 CG1 VAL A 9 -6.203 -1.596 5.099 1.00 0.00 C ATOM 162 CG2 VAL A 9 -8.542 -0.703 5.091 1.00 0.00 C ATOM 0 H VAL A 9 -8.822 -0.192 2.277 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.484 0.731 3.775 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.714 -2.054 3.670 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.519 -2.370 5.798 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.405 -1.983 4.466 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.838 -0.732 5.654 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.826 -1.489 5.790 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.241 0.185 5.647 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.391 -0.461 4.452 1.00 0.00 H new ATOM 172 N ALA A 10 -6.297 -0.654 0.960 1.00 0.00 N ATOM 173 CA ALA A 10 -5.417 -1.198 -0.069 1.00 0.00 C ATOM 174 C ALA A 10 -4.032 -0.562 -0.013 1.00 0.00 C ATOM 175 O ALA A 10 -3.056 -1.142 -0.486 1.00 0.00 O ATOM 176 CB ALA A 10 -6.027 -1.000 -1.448 1.00 0.00 C ATOM 0 H ALA A 10 -7.169 -0.260 0.607 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.306 -2.265 0.122 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.358 -1.411 -2.204 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.988 -1.511 -1.497 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.172 0.064 -1.632 1.00 0.00 H new ATOM 182 N ILE A 11 -3.948 0.635 0.565 1.00 0.00 N ATOM 183 CA ILE A 11 -2.675 1.339 0.670 1.00 0.00 C ATOM 184 C ILE A 11 -1.907 0.937 1.928 1.00 0.00 C ATOM 185 O ILE A 11 -0.919 1.574 2.292 1.00 0.00 O ATOM 186 CB ILE A 11 -2.874 2.868 0.667 1.00 0.00 C ATOM 187 CG1 ILE A 11 -3.833 3.278 -0.452 1.00 0.00 C ATOM 188 CG2 ILE A 11 -1.536 3.575 0.508 1.00 0.00 C ATOM 189 CD1 ILE A 11 -4.133 4.762 -0.477 1.00 0.00 C ATOM 0 H ILE A 11 -4.743 1.134 0.965 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.092 1.052 -0.205 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.310 3.164 1.621 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.406 2.986 -1.411 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.767 2.728 -0.338 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.692 4.654 0.508 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.880 3.304 1.335 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.075 3.275 -0.433 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.819 4.981 -1.295 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.589 5.057 0.468 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.207 5.318 -0.622 1.00 0.00 H new ATOM 201 N ASN A 12 -2.354 -0.130 2.579 1.00 0.00 N ATOM 202 CA ASN A 12 -1.697 -0.622 3.783 1.00 0.00 C ATOM 203 C ASN A 12 -0.960 -1.926 3.488 1.00 0.00 C ATOM 204 O ASN A 12 0.048 -2.239 4.121 1.00 0.00 O ATOM 205 CB ASN A 12 -2.717 -0.840 4.903 1.00 0.00 C ATOM 206 CG ASN A 12 -2.787 0.334 5.859 1.00 0.00 C ATOM 207 OD1 ASN A 12 -2.028 1.296 5.738 1.00 0.00 O ATOM 208 ND2 ASN A 12 -3.701 0.261 6.822 1.00 0.00 N ATOM 0 H ASN A 12 -3.170 -0.671 2.293 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.976 0.127 4.110 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.701 -1.008 4.466 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.456 -1.741 5.458 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.793 1.021 7.496 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.310 -0.555 6.886 1.00 0.00 H new ATOM 215 N THR A 13 -1.473 -2.676 2.518 1.00 0.00 N ATOM 216 CA THR A 13 -0.869 -3.945 2.129 1.00 0.00 C ATOM 217 C THR A 13 -0.226 -3.841 0.748 1.00 0.00 C ATOM 218 O THR A 13 0.716 -4.571 0.436 1.00 0.00 O ATOM 219 CB THR A 13 -1.918 -5.057 2.132 1.00 0.00 C ATOM 220 OG1 THR A 13 -2.564 -5.134 3.390 1.00 0.00 O ATOM 221 CG2 THR A 13 -1.343 -6.422 1.827 1.00 0.00 C ATOM 0 H THR A 13 -2.307 -2.426 1.986 1.00 0.00 H new ATOM 0 HA THR A 13 -0.093 -4.186 2.855 1.00 0.00 H new ATOM 0 HB THR A 13 -2.622 -4.792 1.343 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.233 -5.850 3.371 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.140 -7.165 1.845 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.881 -6.410 0.840 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.593 -6.676 2.576 1.00 0.00 H new ATOM 229 N VAL A 14 -0.738 -2.932 -0.078 1.00 0.00 N ATOM 230 CA VAL A 14 -0.208 -2.739 -1.422 1.00 0.00 C ATOM 231 C VAL A 14 0.942 -1.739 -1.416 1.00 0.00 C ATOM 232 O VAL A 14 1.850 -1.816 -2.245 1.00 0.00 O ATOM 233 CB VAL A 14 -1.301 -2.250 -2.395 1.00 0.00 C ATOM 234 CG1 VAL A 14 -0.770 -2.212 -3.820 1.00 0.00 C ATOM 235 CG2 VAL A 14 -2.532 -3.139 -2.302 1.00 0.00 C ATOM 0 H VAL A 14 -1.518 -2.319 0.161 1.00 0.00 H new ATOM 0 HA VAL A 14 0.158 -3.708 -1.762 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.588 -1.237 -2.112 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.555 -1.865 -4.492 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.080 -1.532 -3.873 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.454 -3.212 -4.117 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.293 -2.780 -2.995 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.261 -4.163 -2.559 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.925 -3.112 -1.286 1.00 0.00 H new ATOM 245 N ALA A 15 0.900 -0.803 -0.475 1.00 0.00 N ATOM 246 CA ALA A 15 1.937 0.211 -0.355 1.00 0.00 C ATOM 247 C ALA A 15 3.246 -0.397 0.134 1.00 0.00 C ATOM 248 O ALA A 15 4.330 0.038 -0.257 1.00 0.00 O ATOM 249 CB ALA A 15 1.483 1.318 0.586 1.00 0.00 C ATOM 0 H ALA A 15 0.155 -0.727 0.218 1.00 0.00 H new ATOM 0 HA ALA A 15 2.112 0.636 -1.343 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.267 2.071 0.668 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.577 1.780 0.194 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.280 0.898 1.571 1.00 0.00 H new ATOM 255 N ALA A 16 3.138 -1.406 0.992 1.00 0.00 N ATOM 256 CA ALA A 16 4.311 -2.077 1.539 1.00 0.00 C ATOM 257 C ALA A 16 5.176 -2.667 0.432 1.00 0.00 C ATOM 258 O ALA A 16 6.403 -2.588 0.479 1.00 0.00 O ATOM 259 CB ALA A 16 3.889 -3.163 2.518 1.00 0.00 C ATOM 0 H ALA A 16 2.248 -1.777 1.324 1.00 0.00 H new ATOM 0 HA ALA A 16 4.907 -1.335 2.070 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.775 -3.656 2.919 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.322 -2.716 3.334 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.268 -3.896 2.003 1.00 0.00 H new ATOM 265 N GLY A 17 4.526 -3.259 -0.564 1.00 0.00 N ATOM 266 CA GLY A 17 5.251 -3.855 -1.671 1.00 0.00 C ATOM 267 C GLY A 17 6.038 -2.831 -2.465 1.00 0.00 C ATOM 268 O GLY A 17 7.206 -3.047 -2.786 1.00 0.00 O ATOM 0 H GLY A 17 3.511 -3.337 -0.625 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.932 -4.615 -1.288 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.547 -4.361 -2.332 1.00 0.00 H new ATOM 272 N ILE A 18 5.394 -1.712 -2.783 1.00 0.00 N ATOM 273 CA ILE A 18 6.037 -0.650 -3.544 1.00 0.00 C ATOM 274 C ILE A 18 7.150 0.009 -2.735 1.00 0.00 C ATOM 275 O ILE A 18 8.190 0.378 -3.278 1.00 0.00 O ATOM 276 CB ILE A 18 5.020 0.427 -3.972 1.00 0.00 C ATOM 277 CG1 ILE A 18 3.844 -0.216 -4.710 1.00 0.00 C ATOM 278 CG2 ILE A 18 5.690 1.476 -4.847 1.00 0.00 C ATOM 279 CD1 ILE A 18 2.649 0.702 -4.859 1.00 0.00 C ATOM 0 H ILE A 18 4.426 -1.519 -2.524 1.00 0.00 H new ATOM 0 HA ILE A 18 6.464 -1.111 -4.435 1.00 0.00 H new ATOM 0 HB ILE A 18 4.640 0.920 -3.077 1.00 0.00 H new ATOM 0 HG12 ILE A 18 4.175 -0.532 -5.699 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.537 -1.115 -4.175 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.957 2.228 -5.139 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.497 1.953 -4.290 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.097 1.000 -5.739 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.854 0.180 -5.391 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.292 0.998 -3.872 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.940 1.590 -5.421 1.00 0.00 H new ATOM 291 N ASN A 19 6.921 0.150 -1.435 1.00 0.00 N ATOM 292 CA ASN A 19 7.903 0.764 -0.549 1.00 0.00 C ATOM 293 C ASN A 19 8.714 -0.299 0.186 1.00 0.00 C ATOM 294 O ASN A 19 9.030 -0.147 1.366 1.00 0.00 O ATOM 295 CB ASN A 19 7.207 1.681 0.458 1.00 0.00 C ATOM 296 CG ASN A 19 8.173 2.633 1.137 1.00 0.00 C ATOM 297 OD1 ASN A 19 9.383 2.561 0.928 1.00 0.00 O ATOM 298 ND2 ASN A 19 7.640 3.532 1.956 1.00 0.00 N ATOM 0 H ASN A 19 6.064 -0.152 -0.971 1.00 0.00 H new ATOM 0 HA ASN A 19 8.586 1.357 -1.158 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.433 2.255 -0.052 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.708 1.074 1.213 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.240 4.199 2.441 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.630 3.556 2.100 1.00 0.00 H new ATOM 305 N LEU A 20 9.047 -1.375 -0.520 1.00 0.00 N ATOM 306 CA LEU A 20 9.822 -2.463 0.066 1.00 0.00 C ATOM 307 C LEU A 20 11.279 -2.391 -0.378 1.00 0.00 C ATOM 308 O LEU A 20 12.191 -2.674 0.398 1.00 0.00 O ATOM 309 CB LEU A 20 9.218 -3.814 -0.326 1.00 0.00 C ATOM 310 CG LEU A 20 9.023 -4.795 0.832 1.00 0.00 C ATOM 311 CD1 LEU A 20 8.405 -6.092 0.334 1.00 0.00 C ATOM 312 CD2 LEU A 20 10.348 -5.066 1.529 1.00 0.00 C ATOM 0 H LEU A 20 8.793 -1.517 -1.498 1.00 0.00 H new ATOM 0 HA LEU A 20 9.788 -2.361 1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.253 -3.639 -0.801 1.00 0.00 H new ATOM 0 HB3 LEU A 20 9.861 -4.280 -1.073 1.00 0.00 H new ATOM 0 HG LEU A 20 8.341 -4.346 1.554 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.274 -6.777 1.171 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.436 -5.883 -0.119 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.062 -6.547 -0.408 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.191 -5.766 2.350 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.053 -5.495 0.817 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.751 -4.132 1.920 1.00 0.00 H new ATOM 324 N TYR A 21 11.491 -2.008 -1.633 1.00 0.00 N ATOM 325 CA TYR A 21 12.838 -1.896 -2.182 1.00 0.00 C ATOM 326 C TYR A 21 13.677 -0.911 -1.376 1.00 0.00 C ATOM 327 O TYR A 21 14.729 -1.267 -0.844 1.00 0.00 O ATOM 328 CB TYR A 21 12.779 -1.454 -3.643 1.00 0.00 C ATOM 329 CG TYR A 21 13.839 -2.091 -4.511 1.00 0.00 C ATOM 330 CD1 TYR A 21 15.174 -1.727 -4.388 1.00 0.00 C ATOM 331 CD2 TYR A 21 13.506 -3.054 -5.454 1.00 0.00 C ATOM 332 CE1 TYR A 21 16.148 -2.307 -5.179 1.00 0.00 C ATOM 333 CE2 TYR A 21 14.474 -3.639 -6.249 1.00 0.00 C ATOM 334 CZ TYR A 21 15.793 -3.261 -6.108 1.00 0.00 C ATOM 335 OH TYR A 21 16.759 -3.840 -6.898 1.00 0.00 O ATOM 0 H TYR A 21 10.747 -1.770 -2.289 1.00 0.00 H new ATOM 0 HA TYR A 21 13.308 -2.878 -2.123 1.00 0.00 H new ATOM 0 HB2 TYR A 21 11.796 -1.696 -4.048 1.00 0.00 H new ATOM 0 HB3 TYR A 21 12.885 -0.370 -3.691 1.00 0.00 H new ATOM 0 HD1 TYR A 21 15.456 -0.978 -3.662 1.00 0.00 H new ATOM 0 HD2 TYR A 21 12.474 -3.351 -5.568 1.00 0.00 H new ATOM 0 HE1 TYR A 21 17.182 -2.014 -5.070 1.00 0.00 H new ATOM 0 HE2 TYR A 21 14.199 -4.388 -6.977 1.00 0.00 H new ATOM 0 HH TYR A 21 16.342 -4.493 -7.499 1.00 0.00 H new ATOM 345 N LYS A 22 13.206 0.329 -1.293 1.00 0.00 N ATOM 346 CA LYS A 22 13.914 1.366 -0.553 1.00 0.00 C ATOM 347 C LYS A 22 14.006 1.017 0.930 1.00 0.00 C ATOM 348 O LYS A 22 14.964 1.393 1.606 1.00 0.00 O ATOM 349 CB LYS A 22 13.213 2.714 -0.729 1.00 0.00 C ATOM 350 CG LYS A 22 14.125 3.908 -0.507 1.00 0.00 C ATOM 351 CD LYS A 22 15.130 4.060 -1.638 1.00 0.00 C ATOM 352 CE LYS A 22 16.499 4.468 -1.116 1.00 0.00 C ATOM 353 NZ LYS A 22 17.426 4.838 -2.220 1.00 0.00 N ATOM 0 H LYS A 22 12.338 0.640 -1.729 1.00 0.00 H new ATOM 0 HA LYS A 22 14.926 1.433 -0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.796 2.768 -1.734 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.376 2.772 -0.033 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.526 4.815 -0.427 1.00 0.00 H new ATOM 0 HG3 LYS A 22 14.655 3.792 0.439 1.00 0.00 H new ATOM 0 HD2 LYS A 22 15.212 3.119 -2.182 1.00 0.00 H new ATOM 0 HD3 LYS A 22 14.772 4.807 -2.346 1.00 0.00 H new ATOM 0 HE2 LYS A 22 16.391 5.312 -0.434 1.00 0.00 H new ATOM 0 HE3 LYS A 22 16.928 3.647 -0.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 18.348 5.110 -1.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 17.549 4.025 -2.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 17.029 5.638 -2.753 1.00 0.00 H new ATOM 367 N ALA A 23 13.006 0.298 1.428 1.00 0.00 N ATOM 368 CA ALA A 23 12.976 -0.099 2.831 1.00 0.00 C ATOM 369 C ALA A 23 14.066 -1.117 3.139 1.00 0.00 C ATOM 370 O ALA A 23 14.793 -0.987 4.123 1.00 0.00 O ATOM 371 CB ALA A 23 11.609 -0.660 3.191 1.00 0.00 C ATOM 0 H ALA A 23 12.206 -0.022 0.882 1.00 0.00 H new ATOM 0 HA ALA A 23 13.164 0.787 3.437 1.00 0.00 H new ATOM 0 HB1 ALA A 23 11.601 -0.952 4.241 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.847 0.100 3.020 1.00 0.00 H new ATOM 0 HB3 ALA A 23 11.398 -1.531 2.570 1.00 0.00 H new ATOM 377 N ILE A 24 14.173 -2.130 2.289 1.00 0.00 N ATOM 378 CA ILE A 24 15.172 -3.174 2.465 1.00 0.00 C ATOM 379 C ILE A 24 16.513 -2.778 1.863 1.00 0.00 C ATOM 380 O ILE A 24 17.465 -3.559 1.858 1.00 0.00 O ATOM 381 CB ILE A 24 14.711 -4.495 1.830 1.00 0.00 C ATOM 382 CG1 ILE A 24 13.303 -4.854 2.305 1.00 0.00 C ATOM 383 CG2 ILE A 24 15.690 -5.615 2.155 1.00 0.00 C ATOM 384 CD1 ILE A 24 13.224 -5.177 3.781 1.00 0.00 C ATOM 0 H ILE A 24 13.578 -2.250 1.469 1.00 0.00 H new ATOM 0 HA ILE A 24 15.294 -3.310 3.540 1.00 0.00 H new ATOM 0 HB ILE A 24 14.686 -4.367 0.748 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.633 -4.023 2.087 1.00 0.00 H new ATOM 0 HG13 ILE A 24 12.944 -5.711 1.735 1.00 0.00 H new ATOM 0 HG21 ILE A 24 15.347 -6.543 1.697 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.676 -5.361 1.766 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.749 -5.744 3.236 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.195 -5.422 4.045 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.868 -6.028 4.002 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.552 -4.314 4.360 1.00 0.00 H new ATOM 396 N ARG A 25 16.572 -1.563 1.362 1.00 0.00 N ATOM 397 CA ARG A 25 17.781 -1.034 0.753 1.00 0.00 C ATOM 398 C ARG A 25 18.269 0.214 1.474 1.00 0.00 C ATOM 399 O ARG A 25 19.229 0.859 1.054 1.00 0.00 O ATOM 400 CB ARG A 25 17.531 -0.712 -0.715 1.00 0.00 C ATOM 401 CG ARG A 25 18.796 -0.398 -1.497 1.00 0.00 C ATOM 402 CD ARG A 25 18.926 1.092 -1.774 1.00 0.00 C ATOM 403 NE ARG A 25 18.275 1.475 -3.023 1.00 0.00 N ATOM 404 CZ ARG A 25 18.768 1.205 -4.230 1.00 0.00 C ATOM 405 NH1 ARG A 25 19.917 0.550 -4.354 1.00 0.00 N ATOM 406 NH2 ARG A 25 18.112 1.590 -5.315 1.00 0.00 N ATOM 0 H ARG A 25 15.787 -0.912 1.364 1.00 0.00 H new ATOM 0 HA ARG A 25 18.554 -1.798 0.834 1.00 0.00 H new ATOM 0 HB2 ARG A 25 17.026 -1.558 -1.182 1.00 0.00 H new ATOM 0 HB3 ARG A 25 16.853 0.139 -0.781 1.00 0.00 H new ATOM 0 HG2 ARG A 25 19.666 -0.742 -0.937 1.00 0.00 H new ATOM 0 HG3 ARG A 25 18.787 -0.945 -2.440 1.00 0.00 H new ATOM 0 HD2 ARG A 25 18.487 1.654 -0.949 1.00 0.00 H new ATOM 0 HD3 ARG A 25 19.981 1.362 -1.818 1.00 0.00 H new ATOM 0 HE ARG A 25 17.390 1.979 -2.968 1.00 0.00 H new ATOM 0 HH11 ARG A 25 20.426 0.251 -3.522 1.00 0.00 H new ATOM 0 HH12 ARG A 25 20.290 0.346 -5.281 1.00 0.00 H new ATOM 0 HH21 ARG A 25 17.229 2.093 -5.226 1.00 0.00 H new ATOM 0 HH22 ARG A 25 18.490 1.383 -6.240 1.00 0.00 H new ATOM 420 N ARG A 26 17.596 0.541 2.559 1.00 0.00 N ATOM 421 CA ARG A 26 17.939 1.706 3.360 1.00 0.00 C ATOM 422 C ARG A 26 17.259 1.647 4.726 1.00 0.00 C ATOM 423 O ARG A 26 16.542 2.567 5.118 1.00 0.00 O ATOM 424 CB ARG A 26 17.537 2.989 2.627 1.00 0.00 C ATOM 425 CG ARG A 26 18.590 4.085 2.698 1.00 0.00 C ATOM 426 CD ARG A 26 18.210 5.278 1.837 1.00 0.00 C ATOM 427 NE ARG A 26 18.577 6.544 2.466 1.00 0.00 N ATOM 428 CZ ARG A 26 17.867 7.126 3.431 1.00 0.00 C ATOM 429 NH1 ARG A 26 16.753 6.560 3.879 1.00 0.00 N ATOM 430 NH2 ARG A 26 18.271 8.279 3.948 1.00 0.00 N ATOM 0 H ARG A 26 16.799 0.011 2.912 1.00 0.00 H new ATOM 0 HA ARG A 26 19.018 1.708 3.514 1.00 0.00 H new ATOM 0 HB2 ARG A 26 17.339 2.754 1.581 1.00 0.00 H new ATOM 0 HB3 ARG A 26 16.605 3.363 3.051 1.00 0.00 H new ATOM 0 HG2 ARG A 26 18.714 4.406 3.732 1.00 0.00 H new ATOM 0 HG3 ARG A 26 19.551 3.689 2.370 1.00 0.00 H new ATOM 0 HD2 ARG A 26 18.703 5.198 0.868 1.00 0.00 H new ATOM 0 HD3 ARG A 26 17.136 5.263 1.650 1.00 0.00 H new ATOM 0 HE ARG A 26 19.427 7.010 2.148 1.00 0.00 H new ATOM 0 HH11 ARG A 26 16.436 5.674 3.484 1.00 0.00 H new ATOM 0 HH12 ARG A 26 16.214 7.011 4.618 1.00 0.00 H new ATOM 0 HH21 ARG A 26 19.125 8.720 3.606 1.00 0.00 H new ATOM 0 HH22 ARG A 26 17.727 8.725 4.687 1.00 0.00 H new ATOM 444 N LYS A 27 17.492 0.554 5.448 1.00 0.00 N ATOM 445 CA LYS A 27 16.906 0.375 6.771 1.00 0.00 C ATOM 446 C LYS A 27 17.755 1.050 7.841 1.00 0.00 C ATOM 447 O LYS A 27 18.866 1.516 7.508 1.00 0.00 O ATOM 448 CB LYS A 27 16.759 -1.116 7.087 1.00 0.00 C ATOM 449 CG LYS A 27 15.747 -1.408 8.184 1.00 0.00 C ATOM 450 CD LYS A 27 15.549 -2.904 8.375 1.00 0.00 C ATOM 451 CE LYS A 27 14.340 -3.198 9.248 1.00 0.00 C ATOM 452 NZ LYS A 27 13.798 -4.563 9.002 1.00 0.00 N ATOM 453 OXT LYS A 27 17.305 1.111 9.004 1.00 0.00 O ATOM 0 H LYS A 27 18.081 -0.219 5.139 1.00 0.00 H new ATOM 0 HA LYS A 27 15.921 0.841 6.770 1.00 0.00 H new ATOM 0 HB2 LYS A 27 16.462 -1.644 6.181 1.00 0.00 H new ATOM 0 HB3 LYS A 27 17.729 -1.513 7.384 1.00 0.00 H new ATOM 0 HG2 LYS A 27 16.084 -0.962 9.120 1.00 0.00 H new ATOM 0 HG3 LYS A 27 14.794 -0.943 7.934 1.00 0.00 H new ATOM 0 HD2 LYS A 27 15.423 -3.382 7.404 1.00 0.00 H new ATOM 0 HD3 LYS A 27 16.441 -3.335 8.829 1.00 0.00 H new ATOM 0 HE2 LYS A 27 14.618 -3.101 10.298 1.00 0.00 H new ATOM 0 HE3 LYS A 27 13.563 -2.458 9.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.975 -4.725 9.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.509 -4.648 8.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 14.531 -5.270 9.211 1.00 0.00 H new TER 467 LYS A 27