USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 241 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 ARG N :NH3+ -176:sc= 0 (180deg=-0.0129) USER MOD Single : A 4 GLN :FLIP amide:sc= -0.873 F(o=-1.5,f=-0.87) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot -18:sc= 0.277 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.070 8.555 -5.623 1.00 0.00 N ATOM 2 CA ARG A 1 -11.200 7.516 -5.115 1.00 0.00 C ATOM 3 C ARG A 1 -11.125 7.556 -3.603 1.00 0.00 C ATOM 4 O ARG A 1 -10.572 8.496 -3.021 1.00 0.00 O ATOM 5 CB ARG A 1 -9.786 7.638 -5.700 1.00 0.00 C ATOM 6 CG ARG A 1 -9.691 7.369 -7.192 1.00 0.00 C ATOM 7 CD ARG A 1 -10.131 5.950 -7.523 1.00 0.00 C ATOM 8 NE ARG A 1 -9.333 4.944 -6.803 1.00 0.00 N ATOM 9 CZ ARG A 1 -9.823 3.817 -6.262 1.00 0.00 C ATOM 10 NH1 ARG A 1 -11.108 3.506 -6.412 1.00 0.00 N ATOM 11 NH2 ARG A 1 -9.023 2.999 -5.587 1.00 0.00 N ATOM 0 H1 ARG A 1 -12.156 8.462 -6.655 1.00 0.00 H new ATOM 0 H2 ARG A 1 -13.010 8.464 -5.187 1.00 0.00 H new ATOM 0 H3 ARG A 1 -11.670 9.487 -5.392 1.00 0.00 H new ATOM 0 HA ARG A 1 -11.628 6.562 -5.423 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -9.411 8.642 -5.501 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -9.130 6.943 -5.177 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -10.313 8.081 -7.733 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -8.665 7.522 -7.528 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -11.184 5.828 -7.268 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -10.041 5.784 -8.596 1.00 0.00 H new ATOM 0 HE ARG A 1 -8.332 5.116 -6.708 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -11.724 4.125 -6.939 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -11.477 2.649 -6.000 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -8.035 3.227 -5.479 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -9.397 2.143 -5.177 1.00 0.00 H new ATOM 25 N ASP A 2 -11.697 6.569 -2.975 1.00 0.00 N ATOM 26 CA ASP A 2 -11.618 6.440 -1.540 1.00 0.00 C ATOM 27 C ASP A 2 -10.407 5.604 -1.228 1.00 0.00 C ATOM 28 O ASP A 2 -10.432 4.379 -1.312 1.00 0.00 O ATOM 29 CB ASP A 2 -12.883 5.808 -0.959 1.00 0.00 C ATOM 30 CG ASP A 2 -12.828 5.674 0.543 1.00 0.00 C ATOM 31 OD1 ASP A 2 -12.978 6.688 1.249 1.00 0.00 O ATOM 32 OD2 ASP A 2 -12.658 4.552 1.056 1.00 0.00 O ATOM 0 H ASP A 2 -12.230 5.832 -3.436 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.532 7.426 -1.084 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.747 6.413 -1.235 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.029 4.823 -1.403 1.00 0.00 H new ATOM 37 N CYS A 3 -9.340 6.270 -0.957 1.00 0.00 N ATOM 38 CA CYS A 3 -8.072 5.641 -0.775 1.00 0.00 C ATOM 39 C CYS A 3 -7.538 5.876 0.622 1.00 0.00 C ATOM 40 O CYS A 3 -8.179 6.558 1.446 1.00 0.00 O ATOM 41 CB CYS A 3 -7.119 6.177 -1.832 1.00 0.00 C ATOM 42 SG CYS A 3 -7.048 8.009 -1.899 1.00 0.00 S ATOM 0 H CYS A 3 -9.320 7.284 -0.853 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.175 4.562 -0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.119 5.790 -1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.422 5.798 -2.808 1.00 0.00 H new ATOM 47 N GLN A 4 -6.382 5.331 0.901 1.00 0.00 N ATOM 48 CA GLN A 4 -5.799 5.458 2.198 1.00 0.00 C ATOM 49 C GLN A 4 -4.519 6.249 2.104 1.00 0.00 C ATOM 50 O GLN A 4 -3.901 6.340 1.025 1.00 0.00 O ATOM 51 CB GLN A 4 -5.548 4.084 2.807 1.00 0.00 C ATOM 52 CG GLN A 4 -4.337 3.344 2.271 1.00 0.00 C ATOM 53 CD GLN A 4 -4.147 2.008 2.930 1.00 0.00 C ATOM 54 OE1 GLN A 4 -3.545 1.098 2.239 1.00 0.00 O flip ATOM 55 NE2 GLN A 4 -4.525 1.802 4.080 1.00 0.00 N flip ATOM 0 H GLN A 4 -5.827 4.792 0.236 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.491 5.991 2.851 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.434 4.199 3.885 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.431 3.466 2.644 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.446 3.204 1.196 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.445 3.952 2.424 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.998 2.540 4.601 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.366 0.893 4.514 1.00 0.00 H new ATOM 64 N GLU A 5 -4.142 6.802 3.207 1.00 0.00 N ATOM 65 CA GLU A 5 -2.979 7.612 3.334 1.00 0.00 C ATOM 66 C GLU A 5 -1.679 6.872 3.162 1.00 0.00 C ATOM 67 O GLU A 5 -1.623 5.639 3.140 1.00 0.00 O ATOM 68 CB GLU A 5 -3.031 8.297 4.653 1.00 0.00 C ATOM 69 CG GLU A 5 -3.952 9.455 4.626 1.00 0.00 C ATOM 70 CD GLU A 5 -3.338 10.598 3.885 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.488 11.299 4.462 1.00 0.00 O ATOM 72 OE2 GLU A 5 -3.651 10.795 2.703 1.00 0.00 O ATOM 0 H GLU A 5 -4.658 6.697 4.081 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.992 8.331 2.515 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.354 7.591 5.418 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.031 8.632 4.930 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.891 9.169 4.151 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.190 9.761 5.645 1.00 0.00 H new ATOM 79 N LYS A 6 -0.636 7.648 3.048 1.00 0.00 N ATOM 80 CA LYS A 6 0.682 7.122 2.841 1.00 0.00 C ATOM 81 C LYS A 6 1.245 6.499 4.113 1.00 0.00 C ATOM 82 O LYS A 6 1.634 5.339 4.121 1.00 0.00 O ATOM 83 CB LYS A 6 1.623 8.215 2.254 1.00 0.00 C ATOM 84 CG LYS A 6 1.575 9.518 3.010 1.00 0.00 C ATOM 85 CD LYS A 6 2.214 10.713 2.294 1.00 0.00 C ATOM 86 CE LYS A 6 3.711 10.594 2.122 1.00 0.00 C ATOM 87 NZ LYS A 6 4.297 11.837 1.588 1.00 0.00 N ATOM 0 H LYS A 6 -0.678 8.666 3.096 1.00 0.00 H new ATOM 0 HA LYS A 6 0.615 6.318 2.108 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.647 7.841 2.255 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.351 8.397 1.214 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.533 9.758 3.223 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.073 9.381 3.970 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.753 10.825 1.313 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.994 11.621 2.855 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.170 10.358 3.082 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.936 9.767 1.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.325 11.719 1.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.876 12.049 0.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.104 12.621 2.243 1.00 0.00 H new ATOM 101 N TRP A 7 1.174 7.219 5.196 1.00 0.00 N ATOM 102 CA TRP A 7 1.756 6.765 6.450 1.00 0.00 C ATOM 103 C TRP A 7 0.844 5.834 7.252 1.00 0.00 C ATOM 104 O TRP A 7 0.927 5.782 8.487 1.00 0.00 O ATOM 105 CB TRP A 7 2.231 7.955 7.280 1.00 0.00 C ATOM 106 CG TRP A 7 3.268 8.765 6.562 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.137 10.035 6.102 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.581 8.338 6.175 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.289 10.428 5.476 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.185 9.414 5.514 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.309 7.161 6.333 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.466 9.351 5.014 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.591 7.106 5.826 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.154 8.193 5.178 1.00 0.00 C ATOM 0 H TRP A 7 0.718 8.130 5.247 1.00 0.00 H new ATOM 0 HA TRP A 7 2.621 6.155 6.190 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.379 8.590 7.523 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.641 7.597 8.224 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.253 10.646 6.214 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.447 11.340 5.049 1.00 0.00 H new ATOM 0 HE3 TRP A 7 4.879 6.310 6.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.909 10.196 4.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.166 6.199 5.936 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.161 8.117 4.795 1.00 0.00 H new ATOM 125 N GLU A 8 0.018 5.076 6.563 1.00 0.00 N ATOM 126 CA GLU A 8 -0.829 4.084 7.204 1.00 0.00 C ATOM 127 C GLU A 8 -0.003 2.804 7.390 1.00 0.00 C ATOM 128 O GLU A 8 1.217 2.865 7.523 1.00 0.00 O ATOM 129 CB GLU A 8 -2.057 3.806 6.338 1.00 0.00 C ATOM 130 CG GLU A 8 -2.964 4.999 6.139 1.00 0.00 C ATOM 131 CD GLU A 8 -3.511 5.549 7.434 1.00 0.00 C ATOM 132 OE1 GLU A 8 -4.314 4.852 8.100 1.00 0.00 O ATOM 133 OE2 GLU A 8 -3.191 6.709 7.788 1.00 0.00 O ATOM 0 H GLU A 8 -0.088 5.126 5.550 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.175 4.448 8.171 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.726 3.450 5.362 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.632 3.000 6.793 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.413 5.784 5.621 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.794 4.713 5.493 1.00 0.00 H new ATOM 140 N TYR A 9 -0.643 1.667 7.434 1.00 0.00 N ATOM 141 CA TYR A 9 0.090 0.413 7.502 1.00 0.00 C ATOM 142 C TYR A 9 0.221 -0.180 6.119 1.00 0.00 C ATOM 143 O TYR A 9 1.026 -1.082 5.891 1.00 0.00 O ATOM 144 CB TYR A 9 -0.567 -0.571 8.474 1.00 0.00 C ATOM 145 CG TYR A 9 -0.449 -0.139 9.914 1.00 0.00 C ATOM 146 CD1 TYR A 9 -1.331 0.776 10.462 1.00 0.00 C ATOM 147 CD2 TYR A 9 0.563 -0.635 10.721 1.00 0.00 C ATOM 148 CE1 TYR A 9 -1.211 1.184 11.766 1.00 0.00 C ATOM 149 CE2 TYR A 9 0.686 -0.235 12.029 1.00 0.00 C ATOM 150 CZ TYR A 9 -0.203 0.677 12.545 1.00 0.00 C ATOM 151 OH TYR A 9 -0.076 1.084 13.842 1.00 0.00 O ATOM 0 H TYR A 9 -1.659 1.573 7.425 1.00 0.00 H new ATOM 0 HA TYR A 9 1.089 0.617 7.888 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.621 -0.679 8.217 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -0.108 -1.553 8.355 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -2.128 1.176 9.852 1.00 0.00 H new ATOM 0 HD2 TYR A 9 1.266 -1.347 10.315 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.907 1.901 12.177 1.00 0.00 H new ATOM 0 HE2 TYR A 9 1.476 -0.634 12.648 1.00 0.00 H new ATOM 0 HH TYR A 9 0.688 0.629 14.254 1.00 0.00 H new ATOM 161 N CYS A 10 -0.588 0.356 5.208 1.00 0.00 N ATOM 162 CA CYS A 10 -0.628 -0.011 3.800 1.00 0.00 C ATOM 163 C CYS A 10 -1.280 -1.392 3.592 1.00 0.00 C ATOM 164 O CYS A 10 -1.134 -2.299 4.411 1.00 0.00 O ATOM 165 CB CYS A 10 0.762 0.105 3.139 1.00 0.00 C ATOM 166 SG CYS A 10 0.782 -0.313 1.365 1.00 0.00 S ATOM 0 H CYS A 10 -1.259 1.087 5.443 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.267 0.709 3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.128 1.124 3.265 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.457 -0.551 3.663 1.00 0.00 H new ATOM 171 N ILE A 11 -2.027 -1.537 2.512 1.00 0.00 N ATOM 172 CA ILE A 11 -2.751 -2.768 2.247 1.00 0.00 C ATOM 173 C ILE A 11 -2.140 -3.447 1.046 1.00 0.00 C ATOM 174 O ILE A 11 -1.913 -2.810 0.023 1.00 0.00 O ATOM 175 CB ILE A 11 -4.269 -2.490 1.995 1.00 0.00 C ATOM 176 CG1 ILE A 11 -4.918 -1.903 3.260 1.00 0.00 C ATOM 177 CG2 ILE A 11 -5.008 -3.753 1.540 1.00 0.00 C ATOM 178 CD1 ILE A 11 -6.378 -1.529 3.100 1.00 0.00 C ATOM 0 H ILE A 11 -2.148 -0.815 1.802 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.675 -3.416 3.120 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.347 -1.761 1.188 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.828 -2.628 4.069 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.360 -1.017 3.562 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.060 -3.520 1.375 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.567 -4.118 0.612 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.923 -4.521 2.309 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.755 -1.124 4.039 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.478 -0.779 2.315 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.953 -2.415 2.830 1.00 0.00 H new ATOM 190 N VAL A 12 -1.885 -4.720 1.163 1.00 0.00 N ATOM 191 CA VAL A 12 -1.255 -5.465 0.110 1.00 0.00 C ATOM 192 C VAL A 12 -1.972 -6.817 -0.137 1.00 0.00 C ATOM 193 O VAL A 12 -1.796 -7.794 0.613 1.00 0.00 O ATOM 194 CB VAL A 12 0.283 -5.632 0.383 1.00 0.00 C ATOM 195 CG1 VAL A 12 0.559 -6.183 1.776 1.00 0.00 C ATOM 196 CG2 VAL A 12 0.950 -6.493 -0.677 1.00 0.00 C ATOM 0 H VAL A 12 -2.108 -5.271 1.992 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.351 -4.897 -0.815 1.00 0.00 H new ATOM 0 HB VAL A 12 0.719 -4.634 0.330 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.635 -6.282 1.921 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.153 -5.502 2.524 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.087 -7.160 1.881 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.013 -6.586 -0.454 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.493 -7.482 -0.683 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.823 -6.029 -1.655 1.00 0.00 H new ATOM 206 N PRO A 13 -2.871 -6.859 -1.143 1.00 0.00 N ATOM 207 CA PRO A 13 -3.578 -8.093 -1.529 1.00 0.00 C ATOM 208 C PRO A 13 -2.596 -9.131 -2.072 1.00 0.00 C ATOM 209 O PRO A 13 -2.588 -10.298 -1.655 1.00 0.00 O ATOM 210 CB PRO A 13 -4.538 -7.629 -2.639 1.00 0.00 C ATOM 211 CG PRO A 13 -4.643 -6.154 -2.462 1.00 0.00 C ATOM 212 CD PRO A 13 -3.306 -5.709 -1.953 1.00 0.00 C ATOM 0 HA PRO A 13 -4.091 -8.566 -0.691 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -4.152 -7.882 -3.626 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.512 -8.109 -2.545 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.886 -5.663 -3.404 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.434 -5.900 -1.757 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.611 -5.501 -2.767 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.381 -4.799 -1.357 1.00 0.00 H new ATOM 220 N ILE A 14 -1.767 -8.692 -2.985 1.00 0.00 N ATOM 221 CA ILE A 14 -0.723 -9.497 -3.565 1.00 0.00 C ATOM 222 C ILE A 14 0.514 -8.637 -3.626 1.00 0.00 C ATOM 223 O ILE A 14 0.401 -7.411 -3.701 1.00 0.00 O ATOM 224 CB ILE A 14 -1.072 -10.038 -4.997 1.00 0.00 C ATOM 225 CG1 ILE A 14 -1.435 -8.888 -5.956 1.00 0.00 C ATOM 226 CG2 ILE A 14 -2.184 -11.084 -4.938 1.00 0.00 C ATOM 227 CD1 ILE A 14 -1.741 -9.324 -7.377 1.00 0.00 C ATOM 0 H ILE A 14 -1.801 -7.742 -3.354 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.580 -10.382 -2.945 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.181 -10.526 -5.392 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.301 -8.360 -5.557 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.610 -8.176 -5.978 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.403 -11.439 -5.945 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.863 -11.922 -4.319 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.081 -10.638 -4.508 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.986 -8.450 -7.981 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.870 -9.825 -7.800 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.587 -10.011 -7.373 1.00 0.00 H new ATOM 239 N LEU A 15 1.669 -9.243 -3.551 1.00 0.00 N ATOM 240 CA LEU A 15 2.919 -8.506 -3.574 1.00 0.00 C ATOM 241 C LEU A 15 3.082 -7.867 -4.950 1.00 0.00 C ATOM 242 O LEU A 15 2.878 -8.523 -5.971 1.00 0.00 O ATOM 243 CB LEU A 15 4.094 -9.467 -3.242 1.00 0.00 C ATOM 244 CG LEU A 15 5.479 -8.858 -2.870 1.00 0.00 C ATOM 245 CD1 LEU A 15 6.154 -8.147 -4.035 1.00 0.00 C ATOM 246 CD2 LEU A 15 5.348 -7.920 -1.684 1.00 0.00 C ATOM 0 H LEU A 15 1.777 -10.254 -3.473 1.00 0.00 H new ATOM 0 HA LEU A 15 2.917 -7.716 -2.823 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.778 -10.100 -2.413 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.241 -10.119 -4.103 1.00 0.00 H new ATOM 0 HG LEU A 15 6.122 -9.696 -2.601 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.114 -7.746 -3.710 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.313 -8.854 -4.849 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.519 -7.332 -4.381 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.325 -7.505 -1.439 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.662 -7.111 -1.934 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.962 -8.470 -0.826 1.00 0.00 H new ATOM 258 N GLY A 16 3.388 -6.591 -4.967 1.00 0.00 N ATOM 259 CA GLY A 16 3.573 -5.891 -6.213 1.00 0.00 C ATOM 260 C GLY A 16 2.355 -5.085 -6.572 1.00 0.00 C ATOM 261 O GLY A 16 2.294 -4.457 -7.634 1.00 0.00 O ATOM 0 H GLY A 16 3.514 -6.018 -4.132 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.438 -5.233 -6.138 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.785 -6.607 -7.007 1.00 0.00 H new ATOM 265 N PHE A 17 1.385 -5.116 -5.699 1.00 0.00 N ATOM 266 CA PHE A 17 0.161 -4.394 -5.871 1.00 0.00 C ATOM 267 C PHE A 17 0.134 -3.301 -4.825 1.00 0.00 C ATOM 268 O PHE A 17 0.310 -3.582 -3.633 1.00 0.00 O ATOM 269 CB PHE A 17 -1.019 -5.349 -5.676 1.00 0.00 C ATOM 270 CG PHE A 17 -2.367 -4.794 -6.024 1.00 0.00 C ATOM 271 CD1 PHE A 17 -3.076 -4.007 -5.128 1.00 0.00 C ATOM 272 CD2 PHE A 17 -2.933 -5.077 -7.250 1.00 0.00 C ATOM 273 CE1 PHE A 17 -4.316 -3.515 -5.456 1.00 0.00 C ATOM 274 CE2 PHE A 17 -4.170 -4.590 -7.581 1.00 0.00 C ATOM 275 CZ PHE A 17 -4.864 -3.809 -6.686 1.00 0.00 C ATOM 0 H PHE A 17 1.427 -5.654 -4.834 1.00 0.00 H new ATOM 0 HA PHE A 17 0.091 -3.962 -6.869 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.846 -6.240 -6.280 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.036 -5.669 -4.634 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.649 -3.779 -4.163 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.394 -5.690 -7.957 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.859 -2.901 -4.753 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.600 -4.819 -8.545 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.839 -3.426 -6.947 1.00 0.00 H new ATOM 285 N VAL A 18 -0.051 -2.085 -5.256 1.00 0.00 N ATOM 286 CA VAL A 18 -0.057 -0.961 -4.359 1.00 0.00 C ATOM 287 C VAL A 18 -1.479 -0.457 -4.152 1.00 0.00 C ATOM 288 O VAL A 18 -2.230 -0.252 -5.130 1.00 0.00 O ATOM 289 CB VAL A 18 0.828 0.210 -4.904 1.00 0.00 C ATOM 290 CG1 VAL A 18 0.832 1.402 -3.946 1.00 0.00 C ATOM 291 CG2 VAL A 18 2.253 -0.260 -5.157 1.00 0.00 C ATOM 0 H VAL A 18 -0.202 -1.844 -6.236 1.00 0.00 H new ATOM 0 HA VAL A 18 0.357 -1.299 -3.409 1.00 0.00 H new ATOM 0 HB VAL A 18 0.391 0.534 -5.849 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.456 2.196 -4.356 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.186 1.770 -3.819 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.229 1.091 -2.980 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.848 0.571 -5.535 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.687 -0.623 -4.225 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.246 -1.065 -5.892 1.00 0.00 H new ATOM 301 N TYR A 19 -1.865 -0.292 -2.903 1.00 0.00 N ATOM 302 CA TYR A 19 -3.124 0.328 -2.585 1.00 0.00 C ATOM 303 C TYR A 19 -2.945 1.413 -1.550 1.00 0.00 C ATOM 304 O TYR A 19 -2.736 1.135 -0.370 1.00 0.00 O ATOM 305 CB TYR A 19 -4.218 -0.662 -2.123 1.00 0.00 C ATOM 306 CG TYR A 19 -5.494 0.064 -1.674 1.00 0.00 C ATOM 307 CD1 TYR A 19 -6.401 0.571 -2.597 1.00 0.00 C ATOM 308 CD2 TYR A 19 -5.753 0.287 -0.323 1.00 0.00 C ATOM 309 CE1 TYR A 19 -7.523 1.265 -2.182 1.00 0.00 C ATOM 310 CE2 TYR A 19 -6.860 0.985 0.090 1.00 0.00 C ATOM 311 CZ TYR A 19 -7.740 1.470 -0.836 1.00 0.00 C ATOM 312 OH TYR A 19 -8.827 2.173 -0.418 1.00 0.00 O ATOM 0 H TYR A 19 -1.318 -0.582 -2.092 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.475 0.761 -3.522 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.457 -1.345 -2.938 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.836 -1.267 -1.301 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.227 0.421 -3.652 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.066 -0.099 0.416 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -8.226 1.645 -2.909 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.035 1.150 1.143 1.00 0.00 H new ATOM 0 HH TYR A 19 -9.185 2.697 -1.165 1.00 0.00 H new ATOM 322 N CYS A 20 -3.029 2.615 -2.014 1.00 0.00 N ATOM 323 CA CYS A 20 -3.017 3.834 -1.242 1.00 0.00 C ATOM 324 C CYS A 20 -3.554 4.891 -2.161 1.00 0.00 C ATOM 325 O CYS A 20 -3.989 4.565 -3.264 1.00 0.00 O ATOM 326 CB CYS A 20 -1.594 4.220 -0.743 1.00 0.00 C ATOM 327 SG CYS A 20 -0.934 3.225 0.650 1.00 0.00 S ATOM 0 H CYS A 20 -3.114 2.795 -3.014 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.615 3.716 -0.339 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.902 4.139 -1.581 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.608 5.267 -0.441 1.00 0.00 H new ATOM 332 N CYS A 21 -3.595 6.107 -1.724 1.00 0.00 N ATOM 333 CA CYS A 21 -3.949 7.209 -2.609 1.00 0.00 C ATOM 334 C CYS A 21 -2.955 7.328 -3.782 1.00 0.00 C ATOM 335 O CYS A 21 -1.799 6.887 -3.670 1.00 0.00 O ATOM 336 CB CYS A 21 -4.064 8.500 -1.816 1.00 0.00 C ATOM 337 SG CYS A 21 -5.490 8.509 -0.693 1.00 0.00 S ATOM 0 H CYS A 21 -3.391 6.380 -0.763 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.924 7.004 -3.052 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.151 8.649 -1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.145 9.339 -2.506 1.00 0.00 H new ATOM 342 N PRO A 22 -3.398 7.874 -4.927 1.00 0.00 N ATOM 343 CA PRO A 22 -2.564 7.974 -6.126 1.00 0.00 C ATOM 344 C PRO A 22 -1.338 8.853 -5.903 1.00 0.00 C ATOM 345 O PRO A 22 -1.412 9.891 -5.231 1.00 0.00 O ATOM 346 CB PRO A 22 -3.494 8.593 -7.176 1.00 0.00 C ATOM 347 CG PRO A 22 -4.566 9.268 -6.393 1.00 0.00 C ATOM 348 CD PRO A 22 -4.740 8.453 -5.148 1.00 0.00 C ATOM 0 HA PRO A 22 -2.168 7.003 -6.424 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.959 9.303 -7.807 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.908 7.830 -7.835 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.287 10.294 -6.152 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.495 9.315 -6.962 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.056 9.069 -4.306 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.496 7.678 -5.277 1.00 0.00 H new ATOM 356 N GLY A 23 -0.220 8.417 -6.426 1.00 0.00 N ATOM 357 CA GLY A 23 1.006 9.162 -6.289 1.00 0.00 C ATOM 358 C GLY A 23 1.878 8.619 -5.182 1.00 0.00 C ATOM 359 O GLY A 23 3.051 8.990 -5.057 1.00 0.00 O ATOM 0 H GLY A 23 -0.133 7.547 -6.952 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.555 9.133 -7.230 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.774 10.208 -6.088 1.00 0.00 H new ATOM 363 N LEU A 24 1.330 7.734 -4.379 1.00 0.00 N ATOM 364 CA LEU A 24 2.076 7.179 -3.272 1.00 0.00 C ATOM 365 C LEU A 24 2.624 5.839 -3.655 1.00 0.00 C ATOM 366 O LEU A 24 2.110 5.186 -4.553 1.00 0.00 O ATOM 367 CB LEU A 24 1.195 7.015 -2.041 1.00 0.00 C ATOM 368 CG LEU A 24 0.340 8.225 -1.675 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.610 7.881 -0.562 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.211 9.410 -1.299 1.00 0.00 C ATOM 0 H LEU A 24 0.376 7.385 -4.471 1.00 0.00 H new ATOM 0 HA LEU A 24 2.887 7.868 -3.035 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.536 6.162 -2.199 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.832 6.772 -1.190 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.247 8.507 -2.549 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.212 8.755 -0.314 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.264 7.069 -0.880 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.044 7.569 0.316 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.578 10.260 -1.042 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.832 9.148 -0.442 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.849 9.674 -2.142 1.00 0.00 H new ATOM 382 N ILE A 25 3.650 5.433 -2.992 1.00 0.00 N ATOM 383 CA ILE A 25 4.236 4.142 -3.233 1.00 0.00 C ATOM 384 C ILE A 25 4.359 3.386 -1.941 1.00 0.00 C ATOM 385 O ILE A 25 4.836 3.925 -0.944 1.00 0.00 O ATOM 386 CB ILE A 25 5.631 4.206 -3.928 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.627 5.076 -3.136 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.501 4.687 -5.368 1.00 0.00 C ATOM 389 CD1 ILE A 25 8.041 5.047 -3.683 1.00 0.00 C ATOM 0 H ILE A 25 4.113 5.979 -2.266 1.00 0.00 H new ATOM 0 HA ILE A 25 3.564 3.628 -3.921 1.00 0.00 H new ATOM 0 HB ILE A 25 6.034 3.193 -3.945 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.271 6.106 -3.132 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.642 4.740 -2.099 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.488 4.723 -5.830 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.864 4.000 -5.925 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.058 5.683 -5.380 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.681 5.683 -3.072 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.419 4.025 -3.661 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.041 5.412 -4.710 1.00 0.00 H new ATOM 401 N CYS A 26 3.891 2.179 -1.936 1.00 0.00 N ATOM 402 CA CYS A 26 4.039 1.335 -0.787 1.00 0.00 C ATOM 403 C CYS A 26 5.375 0.662 -0.928 1.00 0.00 C ATOM 404 O CYS A 26 5.523 -0.297 -1.674 1.00 0.00 O ATOM 405 CB CYS A 26 2.894 0.331 -0.711 1.00 0.00 C ATOM 406 SG CYS A 26 2.745 -0.552 0.880 1.00 0.00 S ATOM 0 H CYS A 26 3.399 1.750 -2.720 1.00 0.00 H new ATOM 0 HA CYS A 26 4.001 1.904 0.142 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.958 0.854 -0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.022 -0.403 -1.506 1.00 0.00 H new ATOM 411 N GLY A 27 6.359 1.232 -0.289 1.00 0.00 N ATOM 412 CA GLY A 27 7.710 0.793 -0.477 1.00 0.00 C ATOM 413 C GLY A 27 8.174 -0.196 0.552 1.00 0.00 C ATOM 414 O GLY A 27 8.106 -1.398 0.319 1.00 0.00 O ATOM 0 H GLY A 27 6.248 2.004 0.368 1.00 0.00 H new ATOM 0 HA2 GLY A 27 7.802 0.344 -1.466 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.370 1.660 -0.458 1.00 0.00 H new ATOM 418 N PRO A 28 8.655 0.280 1.710 1.00 0.00 N ATOM 419 CA PRO A 28 9.213 -0.600 2.746 1.00 0.00 C ATOM 420 C PRO A 28 8.160 -1.495 3.397 1.00 0.00 C ATOM 421 O PRO A 28 8.409 -2.671 3.667 1.00 0.00 O ATOM 422 CB PRO A 28 9.803 0.378 3.774 1.00 0.00 C ATOM 423 CG PRO A 28 9.079 1.666 3.554 1.00 0.00 C ATOM 424 CD PRO A 28 8.722 1.712 2.095 1.00 0.00 C ATOM 0 HA PRO A 28 9.944 -1.293 2.330 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.658 0.014 4.791 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.876 0.501 3.629 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.184 1.719 4.174 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.706 2.515 3.827 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.770 2.217 1.930 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.472 2.249 1.515 1.00 0.00 H new ATOM 432 N PHE A 29 6.996 -0.936 3.603 1.00 0.00 N ATOM 433 CA PHE A 29 5.899 -1.588 4.256 1.00 0.00 C ATOM 434 C PHE A 29 4.720 -0.662 4.160 1.00 0.00 C ATOM 435 O PHE A 29 3.592 -1.082 3.965 1.00 0.00 O ATOM 436 CB PHE A 29 6.245 -1.850 5.739 1.00 0.00 C ATOM 437 CG PHE A 29 5.149 -2.490 6.539 1.00 0.00 C ATOM 438 CD1 PHE A 29 4.977 -3.853 6.532 1.00 0.00 C ATOM 439 CD2 PHE A 29 4.305 -1.719 7.309 1.00 0.00 C ATOM 440 CE1 PHE A 29 3.980 -4.444 7.280 1.00 0.00 C ATOM 441 CE2 PHE A 29 3.303 -2.294 8.058 1.00 0.00 C ATOM 442 CZ PHE A 29 3.140 -3.662 8.045 1.00 0.00 C ATOM 0 H PHE A 29 6.782 0.017 3.310 1.00 0.00 H new ATOM 0 HA PHE A 29 5.681 -2.548 3.787 1.00 0.00 H new ATOM 0 HB2 PHE A 29 7.128 -2.488 5.784 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.512 -0.903 6.208 1.00 0.00 H new ATOM 0 HD1 PHE A 29 5.631 -4.470 5.933 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.432 -0.647 7.325 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.857 -5.517 7.267 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.648 -1.675 8.653 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.357 -4.120 8.632 1.00 0.00 H new ATOM 452 N VAL A 30 5.008 0.617 4.294 1.00 0.00 N ATOM 453 CA VAL A 30 3.999 1.638 4.236 1.00 0.00 C ATOM 454 C VAL A 30 4.124 2.401 2.936 1.00 0.00 C ATOM 455 O VAL A 30 5.069 2.174 2.153 1.00 0.00 O ATOM 456 CB VAL A 30 4.134 2.638 5.426 1.00 0.00 C ATOM 457 CG1 VAL A 30 4.077 1.908 6.744 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.420 3.450 5.335 1.00 0.00 C ATOM 0 H VAL A 30 5.952 0.971 4.446 1.00 0.00 H new ATOM 0 HA VAL A 30 3.025 1.152 4.299 1.00 0.00 H new ATOM 0 HB VAL A 30 3.294 3.329 5.366 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.173 2.624 7.561 1.00 0.00 H new ATOM 0 HG12 VAL A 30 3.124 1.385 6.830 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.893 1.187 6.796 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.478 4.135 6.181 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.277 2.777 5.353 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.426 4.020 4.406 1.00 0.00 H new ATOM 468 N CYS A 31 3.207 3.288 2.716 1.00 0.00 N ATOM 469 CA CYS A 31 3.239 4.153 1.592 1.00 0.00 C ATOM 470 C CYS A 31 3.992 5.425 1.950 1.00 0.00 C ATOM 471 O CYS A 31 4.369 5.641 3.102 1.00 0.00 O ATOM 472 CB CYS A 31 1.823 4.435 1.085 1.00 0.00 C ATOM 473 SG CYS A 31 1.038 3.033 0.233 1.00 0.00 S ATOM 0 H CYS A 31 2.402 3.430 3.327 1.00 0.00 H new ATOM 0 HA CYS A 31 3.772 3.670 0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.199 4.727 1.930 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.856 5.286 0.404 1.00 0.00 H new ATOM 478 N VAL A 32 4.202 6.244 0.982 1.00 0.00 N ATOM 479 CA VAL A 32 4.980 7.459 1.095 1.00 0.00 C ATOM 480 C VAL A 32 4.992 8.108 -0.268 1.00 0.00 C ATOM 481 O VAL A 32 4.443 7.510 -1.218 1.00 0.00 O ATOM 482 CB VAL A 32 6.452 7.186 1.550 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.173 6.231 0.600 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.231 8.485 1.680 1.00 0.00 C ATOM 0 H VAL A 32 3.828 6.094 0.045 1.00 0.00 H new ATOM 0 HA VAL A 32 4.529 8.100 1.852 1.00 0.00 H new ATOM 0 HB VAL A 32 6.400 6.708 2.528 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.192 6.068 0.952 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.643 5.279 0.569 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.199 6.664 -0.400 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.251 8.267 1.997 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.252 8.995 0.717 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.750 9.125 2.419 1.00 0.00 H new TER 494 VAL A 32