USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 258 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+ -172:sc= 0 (180deg=-0.0408) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 73:sc= 0.255 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.324 K(o=-0.32,f=-2.1) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 155:sc= -1.05 (180deg=-1.22) USER MOD Single : A 25 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0293) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -2.065 8.109 -8.461 1.00 0.00 N ATOM 2 CA ARG A 1 -2.597 7.394 -7.272 1.00 0.00 C ATOM 3 C ARG A 1 -4.119 7.296 -7.323 1.00 0.00 C ATOM 4 O ARG A 1 -4.798 8.247 -7.708 1.00 0.00 O ATOM 5 CB ARG A 1 -2.158 8.144 -6.013 1.00 0.00 C ATOM 6 CG ARG A 1 -0.672 8.017 -5.718 1.00 0.00 C ATOM 7 CD ARG A 1 -0.296 8.726 -4.428 1.00 0.00 C ATOM 8 NE ARG A 1 0.964 8.231 -3.879 1.00 0.00 N ATOM 9 CZ ARG A 1 1.518 8.692 -2.760 1.00 0.00 C ATOM 10 NH1 ARG A 1 0.927 9.658 -2.066 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.667 8.185 -2.330 1.00 0.00 N ATOM 0 H1 ARG A 1 -1.027 8.043 -8.470 1.00 0.00 H new ATOM 0 H2 ARG A 1 -2.447 7.676 -9.326 1.00 0.00 H new ATOM 0 H3 ARG A 1 -2.348 9.109 -8.420 1.00 0.00 H new ATOM 0 HA ARG A 1 -2.202 6.378 -7.260 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.410 9.199 -6.122 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.723 7.768 -5.160 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.403 6.963 -5.646 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.099 8.437 -6.545 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.215 9.797 -4.613 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -1.090 8.589 -3.694 1.00 0.00 H new ATOM 0 HE ARG A 1 1.448 7.488 -4.383 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.043 10.051 -2.390 1.00 0.00 H new ATOM 0 HH12 ARG A 1 1.357 10.007 -1.209 1.00 0.00 H new ATOM 0 HH21 ARG A 1 3.126 7.442 -2.857 1.00 0.00 H new ATOM 0 HH22 ARG A 1 3.091 8.539 -1.472 1.00 0.00 H new ATOM 27 N VAL A 2 -4.646 6.141 -6.931 1.00 0.00 N ATOM 28 CA VAL A 2 -6.087 5.919 -6.932 1.00 0.00 C ATOM 29 C VAL A 2 -6.605 5.679 -5.518 1.00 0.00 C ATOM 30 O VAL A 2 -5.845 5.314 -4.622 1.00 0.00 O ATOM 31 CB VAL A 2 -6.472 4.721 -7.819 1.00 0.00 C ATOM 32 CG1 VAL A 2 -7.982 4.637 -7.981 1.00 0.00 C ATOM 33 CG2 VAL A 2 -5.787 4.815 -9.174 1.00 0.00 C ATOM 0 H VAL A 2 -4.097 5.344 -6.609 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.546 6.821 -7.337 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.132 3.808 -7.329 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.233 3.784 -8.611 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.447 4.515 -7.003 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.350 5.552 -8.446 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.072 3.959 -9.786 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.092 5.735 -9.673 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.706 4.818 -9.036 1.00 0.00 H new ATOM 43 N LYS A 3 -7.904 5.885 -5.327 1.00 0.00 N ATOM 44 CA LYS A 3 -8.524 5.692 -4.021 1.00 0.00 C ATOM 45 C LYS A 3 -8.324 4.261 -3.530 1.00 0.00 C ATOM 46 O LYS A 3 -8.194 3.332 -4.327 1.00 0.00 O ATOM 47 CB LYS A 3 -10.017 6.014 -4.090 1.00 0.00 C ATOM 48 CG LYS A 3 -10.315 7.389 -4.667 1.00 0.00 C ATOM 49 CD LYS A 3 -11.721 7.846 -4.317 1.00 0.00 C ATOM 50 CE LYS A 3 -11.720 8.792 -3.127 1.00 0.00 C ATOM 51 NZ LYS A 3 -13.098 9.066 -2.635 1.00 0.00 N ATOM 0 H LYS A 3 -8.547 6.185 -6.059 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.045 6.370 -3.315 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.516 5.258 -4.697 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.441 5.949 -3.088 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.591 8.110 -4.286 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.199 7.363 -5.750 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.168 8.343 -5.178 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.341 6.978 -4.093 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.126 8.361 -2.321 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.242 9.730 -3.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.054 9.715 -1.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -13.658 9.501 -3.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -13.546 8.174 -2.342 1.00 0.00 H new ATOM 65 N ARG A 4 -8.300 4.091 -2.212 1.00 0.00 N ATOM 66 CA ARG A 4 -8.117 2.774 -1.615 1.00 0.00 C ATOM 67 C ARG A 4 -9.460 2.142 -1.267 1.00 0.00 C ATOM 68 O ARG A 4 -10.191 2.642 -0.412 1.00 0.00 O ATOM 69 CB ARG A 4 -7.248 2.876 -0.358 1.00 0.00 C ATOM 70 CG ARG A 4 -5.904 3.543 -0.602 1.00 0.00 C ATOM 71 CD ARG A 4 -5.886 4.974 -0.083 1.00 0.00 C ATOM 72 NE ARG A 4 -5.608 5.936 -1.147 1.00 0.00 N ATOM 73 CZ ARG A 4 -4.457 5.997 -1.811 1.00 0.00 C ATOM 74 NH1 ARG A 4 -3.473 5.156 -1.524 1.00 0.00 N ATOM 75 NH2 ARG A 4 -4.289 6.902 -2.765 1.00 0.00 N ATOM 0 H ARG A 4 -8.405 4.849 -1.538 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.615 2.139 -2.345 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.790 3.436 0.404 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.081 1.875 0.041 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.118 2.968 -0.113 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.684 3.540 -1.670 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.848 5.206 0.374 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.131 5.068 0.697 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.341 6.601 -1.396 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.596 4.458 -0.791 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.593 5.207 -2.036 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.042 7.552 -2.990 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.406 6.949 -3.274 1.00 0.00 H new ATOM 89 N VAL A 5 -9.779 1.039 -1.936 1.00 0.00 N ATOM 90 CA VAL A 5 -11.035 0.337 -1.699 1.00 0.00 C ATOM 91 C VAL A 5 -10.943 -0.546 -0.460 1.00 0.00 C ATOM 92 O VAL A 5 -11.700 -0.376 0.495 1.00 0.00 O ATOM 93 CB VAL A 5 -11.428 -0.532 -2.908 1.00 0.00 C ATOM 94 CG1 VAL A 5 -12.828 -1.099 -2.725 1.00 0.00 C ATOM 95 CG2 VAL A 5 -11.333 0.271 -4.196 1.00 0.00 C ATOM 0 H VAL A 5 -9.185 0.612 -2.647 1.00 0.00 H new ATOM 0 HA VAL A 5 -11.800 1.098 -1.544 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.730 -1.366 -2.976 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -13.089 -1.710 -3.589 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.857 -1.712 -1.824 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -13.542 -0.281 -2.630 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.614 -0.360 -5.039 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -12.006 1.126 -4.142 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -10.310 0.622 -4.331 1.00 0.00 H new ATOM 105 N TRP A 6 -10.010 -1.492 -0.485 1.00 0.00 N ATOM 106 CA TRP A 6 -9.818 -2.406 0.635 1.00 0.00 C ATOM 107 C TRP A 6 -9.069 -1.712 1.774 1.00 0.00 C ATOM 108 O TRP A 6 -7.962 -1.211 1.580 1.00 0.00 O ATOM 109 CB TRP A 6 -9.047 -3.644 0.180 1.00 0.00 C ATOM 110 CG TRP A 6 -9.435 -4.123 -1.187 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.687 -4.114 -1.733 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.568 -4.681 -2.179 1.00 0.00 C ATOM 113 NE1 TRP A 6 -10.650 -4.634 -3.004 1.00 0.00 N ATOM 114 CE2 TRP A 6 -9.360 -4.989 -3.302 1.00 0.00 C ATOM 115 CE3 TRP A 6 -7.197 -4.951 -2.230 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -8.827 -5.551 -4.459 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -6.668 -5.509 -3.379 1.00 0.00 C ATOM 118 CH2 TRP A 6 -7.483 -5.803 -4.480 1.00 0.00 C ATOM 0 H TRP A 6 -9.375 -1.646 -1.268 1.00 0.00 H new ATOM 0 HA TRP A 6 -10.798 -2.713 1.000 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -7.980 -3.421 0.189 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -9.210 -4.448 0.898 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.576 -3.751 -1.238 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.452 -4.739 -3.625 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.562 -4.727 -1.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -9.452 -5.780 -5.309 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.610 -5.722 -3.429 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.041 -6.238 -5.364 1.00 0.00 H new ATOM 129 N PRO A 7 -9.669 -1.654 2.980 1.00 0.00 N ATOM 130 CA PRO A 7 -9.057 -0.996 4.140 1.00 0.00 C ATOM 131 C PRO A 7 -7.903 -1.786 4.753 1.00 0.00 C ATOM 132 O PRO A 7 -6.898 -1.204 5.164 1.00 0.00 O ATOM 133 CB PRO A 7 -10.208 -0.886 5.154 1.00 0.00 C ATOM 134 CG PRO A 7 -11.444 -1.293 4.419 1.00 0.00 C ATOM 135 CD PRO A 7 -10.993 -2.196 3.309 1.00 0.00 C ATOM 0 HA PRO A 7 -8.619 -0.040 3.851 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.034 -1.533 6.014 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.297 0.132 5.534 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -12.139 -1.808 5.082 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.967 -0.422 4.024 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.938 -3.237 3.629 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.670 -2.160 2.456 1.00 0.00 H new ATOM 143 N LEU A 8 -8.054 -3.103 4.842 1.00 0.00 N ATOM 144 CA LEU A 8 -7.021 -3.944 5.441 1.00 0.00 C ATOM 145 C LEU A 8 -6.173 -4.648 4.389 1.00 0.00 C ATOM 146 O LEU A 8 -4.970 -4.829 4.574 1.00 0.00 O ATOM 147 CB LEU A 8 -7.658 -4.977 6.372 1.00 0.00 C ATOM 148 CG LEU A 8 -8.744 -5.844 5.729 1.00 0.00 C ATOM 149 CD1 LEU A 8 -8.301 -7.298 5.661 1.00 0.00 C ATOM 150 CD2 LEU A 8 -10.053 -5.720 6.498 1.00 0.00 C ATOM 0 H LEU A 8 -8.875 -3.609 4.510 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.362 -3.291 6.013 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.874 -5.629 6.757 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -8.089 -4.457 7.227 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.907 -5.488 4.712 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.087 -7.897 5.201 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.391 -7.374 5.065 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.107 -7.667 6.668 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.813 -6.343 6.026 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.903 -6.047 7.527 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.381 -4.681 6.492 1.00 0.00 H new ATOM 162 N VAL A 9 -6.801 -5.055 3.296 1.00 0.00 N ATOM 163 CA VAL A 9 -6.092 -5.750 2.232 1.00 0.00 C ATOM 164 C VAL A 9 -4.909 -4.931 1.729 1.00 0.00 C ATOM 165 O VAL A 9 -3.768 -5.394 1.745 1.00 0.00 O ATOM 166 CB VAL A 9 -7.020 -6.080 1.051 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.313 -6.985 0.057 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.308 -6.721 1.544 1.00 0.00 C ATOM 0 H VAL A 9 -7.797 -4.917 3.123 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.725 -6.683 2.660 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.277 -5.150 0.544 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.984 -7.209 -0.772 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.422 -6.484 -0.322 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.025 -7.913 0.551 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.951 -6.947 0.693 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.075 -7.643 2.077 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.823 -6.034 2.215 1.00 0.00 H new ATOM 178 N ILE A 10 -5.190 -3.713 1.285 1.00 0.00 N ATOM 179 CA ILE A 10 -4.153 -2.826 0.779 1.00 0.00 C ATOM 180 C ILE A 10 -3.039 -2.649 1.806 1.00 0.00 C ATOM 181 O ILE A 10 -1.857 -2.683 1.469 1.00 0.00 O ATOM 182 CB ILE A 10 -4.729 -1.443 0.404 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.801 -1.588 -0.677 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.621 -0.508 -0.065 1.00 0.00 C ATOM 185 CD1 ILE A 10 -5.260 -2.073 -2.006 1.00 0.00 C ATOM 0 H ILE A 10 -6.130 -3.317 1.265 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.743 -3.290 -0.118 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.188 -1.009 1.292 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.564 -2.284 -0.329 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.291 -0.625 -0.823 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.048 0.461 -0.324 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.890 -0.380 0.734 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.131 -0.935 -0.940 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.076 -2.152 -2.724 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.518 -1.366 -2.377 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.796 -3.051 -1.875 1.00 0.00 H new ATOM 197 N ARG A 11 -3.428 -2.459 3.062 1.00 0.00 N ATOM 198 CA ARG A 11 -2.469 -2.274 4.140 1.00 0.00 C ATOM 199 C ARG A 11 -1.477 -3.434 4.212 1.00 0.00 C ATOM 200 O ARG A 11 -0.390 -3.297 4.771 1.00 0.00 O ATOM 201 CB ARG A 11 -3.197 -2.122 5.479 1.00 0.00 C ATOM 202 CG ARG A 11 -2.848 -0.839 6.217 1.00 0.00 C ATOM 203 CD ARG A 11 -4.067 -0.239 6.899 1.00 0.00 C ATOM 204 NE ARG A 11 -3.729 0.375 8.180 1.00 0.00 N ATOM 205 CZ ARG A 11 -3.297 -0.308 9.238 1.00 0.00 C ATOM 206 NH1 ARG A 11 -3.153 -1.625 9.173 1.00 0.00 N ATOM 207 NH2 ARG A 11 -3.009 0.329 10.366 1.00 0.00 N ATOM 0 H ARG A 11 -4.404 -2.429 3.357 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.907 -1.363 3.931 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.272 -2.150 5.304 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.955 -2.974 6.114 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.078 -1.044 6.961 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.430 -0.117 5.516 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.517 0.509 6.246 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.815 -1.017 7.055 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.830 1.386 8.269 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.374 -2.120 8.309 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.822 -2.143 9.987 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.119 1.342 10.422 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.678 -0.194 11.177 1.00 0.00 H new ATOM 221 N THR A 12 -1.851 -4.569 3.631 1.00 0.00 N ATOM 222 CA THR A 12 -0.984 -5.739 3.620 1.00 0.00 C ATOM 223 C THR A 12 0.051 -5.593 2.521 1.00 0.00 C ATOM 224 O THR A 12 1.254 -5.693 2.761 1.00 0.00 O ATOM 225 CB THR A 12 -1.803 -7.014 3.409 1.00 0.00 C ATOM 226 OG1 THR A 12 -3.003 -6.970 4.159 1.00 0.00 O ATOM 227 CG2 THR A 12 -1.062 -8.273 3.803 1.00 0.00 C ATOM 0 H THR A 12 -2.747 -4.702 3.163 1.00 0.00 H new ATOM 0 HA THR A 12 -0.479 -5.814 4.583 1.00 0.00 H new ATOM 0 HB THR A 12 -2.008 -7.051 2.339 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.627 -6.340 3.741 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.699 -9.140 3.628 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.155 -8.363 3.206 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.798 -8.224 4.859 1.00 0.00 H new ATOM 235 N VAL A 13 -0.432 -5.335 1.316 1.00 0.00 N ATOM 236 CA VAL A 13 0.433 -5.148 0.171 1.00 0.00 C ATOM 237 C VAL A 13 1.338 -3.943 0.388 1.00 0.00 C ATOM 238 O VAL A 13 2.495 -3.935 -0.034 1.00 0.00 O ATOM 239 CB VAL A 13 -0.378 -4.938 -1.120 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.539 -4.914 -2.332 1.00 0.00 C ATOM 241 CG2 VAL A 13 -1.441 -6.017 -1.264 1.00 0.00 C ATOM 0 H VAL A 13 -1.427 -5.251 1.109 1.00 0.00 H new ATOM 0 HA VAL A 13 1.033 -6.052 0.064 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.880 -3.973 -1.058 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.054 -4.765 -3.234 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.256 -4.099 -2.230 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.074 -5.861 -2.402 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.005 -5.852 -2.182 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.963 -6.996 -1.302 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.118 -5.977 -0.411 1.00 0.00 H new ATOM 251 N ILE A 14 0.800 -2.926 1.055 1.00 0.00 N ATOM 252 CA ILE A 14 1.548 -1.717 1.335 1.00 0.00 C ATOM 253 C ILE A 14 2.562 -1.945 2.451 1.00 0.00 C ATOM 254 O ILE A 14 3.678 -1.426 2.409 1.00 0.00 O ATOM 255 CB ILE A 14 0.614 -0.550 1.720 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.350 -0.241 0.571 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.420 0.690 2.086 1.00 0.00 C ATOM 258 CD1 ILE A 14 0.329 0.335 -0.654 1.00 0.00 C ATOM 0 H ILE A 14 -0.156 -2.921 1.411 1.00 0.00 H new ATOM 0 HA ILE A 14 2.078 -1.452 0.420 1.00 0.00 H new ATOM 0 HB ILE A 14 0.034 -0.848 2.593 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.872 -1.156 0.290 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.106 0.462 0.921 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.741 1.499 2.354 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.069 0.465 2.933 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.028 0.993 1.234 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.416 0.528 -1.426 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.828 1.267 -0.389 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.065 -0.376 -1.030 1.00 0.00 H new ATOM 270 N ALA A 15 2.164 -2.728 3.448 1.00 0.00 N ATOM 271 CA ALA A 15 3.034 -3.030 4.577 1.00 0.00 C ATOM 272 C ALA A 15 4.160 -3.979 4.174 1.00 0.00 C ATOM 273 O ALA A 15 5.161 -4.103 4.880 1.00 0.00 O ATOM 274 CB ALA A 15 2.225 -3.622 5.721 1.00 0.00 C ATOM 0 H ALA A 15 1.244 -3.165 3.496 1.00 0.00 H new ATOM 0 HA ALA A 15 3.489 -2.097 4.910 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.887 -3.843 6.558 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.466 -2.907 6.038 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.742 -4.541 5.388 1.00 0.00 H new ATOM 280 N GLY A 16 3.992 -4.652 3.038 1.00 0.00 N ATOM 281 CA GLY A 16 5.005 -5.582 2.571 1.00 0.00 C ATOM 282 C GLY A 16 5.648 -5.144 1.268 1.00 0.00 C ATOM 283 O GLY A 16 6.340 -5.932 0.620 1.00 0.00 O ATOM 0 H GLY A 16 3.174 -4.570 2.434 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.776 -5.686 3.334 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.555 -6.565 2.436 1.00 0.00 H new ATOM 287 N TYR A 17 5.427 -3.891 0.879 1.00 0.00 N ATOM 288 CA TYR A 17 5.997 -3.365 -0.357 1.00 0.00 C ATOM 289 C TYR A 17 7.009 -2.264 -0.066 1.00 0.00 C ATOM 290 O TYR A 17 8.211 -2.440 -0.264 1.00 0.00 O ATOM 291 CB TYR A 17 4.892 -2.831 -1.270 1.00 0.00 C ATOM 292 CG TYR A 17 5.392 -2.360 -2.617 1.00 0.00 C ATOM 293 CD1 TYR A 17 6.102 -1.171 -2.739 1.00 0.00 C ATOM 294 CD2 TYR A 17 5.153 -3.102 -3.766 1.00 0.00 C ATOM 295 CE1 TYR A 17 6.561 -0.739 -3.970 1.00 0.00 C ATOM 296 CE2 TYR A 17 5.609 -2.676 -4.999 1.00 0.00 C ATOM 297 CZ TYR A 17 6.310 -1.494 -5.096 1.00 0.00 C ATOM 298 OH TYR A 17 6.766 -1.066 -6.322 1.00 0.00 O ATOM 0 H TYR A 17 4.859 -3.223 1.400 1.00 0.00 H new ATOM 0 HA TYR A 17 6.512 -4.181 -0.863 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.148 -3.613 -1.422 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.388 -2.004 -0.770 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.298 -0.576 -1.859 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.601 -4.028 -3.695 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.114 0.186 -4.049 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.417 -3.267 -5.882 1.00 0.00 H new ATOM 0 HH TYR A 17 6.506 -1.712 -7.011 1.00 0.00 H new ATOM 308 N ASN A 18 6.512 -1.127 0.401 1.00 0.00 N ATOM 309 CA ASN A 18 7.369 0.011 0.717 1.00 0.00 C ATOM 310 C ASN A 18 8.184 -0.235 1.986 1.00 0.00 C ATOM 311 O ASN A 18 9.096 0.529 2.303 1.00 0.00 O ATOM 312 CB ASN A 18 6.526 1.278 0.872 1.00 0.00 C ATOM 313 CG ASN A 18 7.366 2.502 1.181 1.00 0.00 C ATOM 314 OD1 ASN A 18 8.238 2.883 0.399 1.00 0.00 O ATOM 315 ND2 ASN A 18 7.108 3.124 2.325 1.00 0.00 N ATOM 0 H ASN A 18 5.519 -0.966 0.570 1.00 0.00 H new ATOM 0 HA ASN A 18 8.068 0.141 -0.109 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.963 1.450 -0.045 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.798 1.130 1.670 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.642 3.953 2.586 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.376 2.773 2.943 1.00 0.00 H new ATOM 322 N LEU A 19 7.859 -1.305 2.706 1.00 0.00 N ATOM 323 CA LEU A 19 8.571 -1.644 3.932 1.00 0.00 C ATOM 324 C LEU A 19 9.515 -2.821 3.703 1.00 0.00 C ATOM 325 O LEU A 19 9.869 -3.540 4.636 1.00 0.00 O ATOM 326 CB LEU A 19 7.582 -1.977 5.049 1.00 0.00 C ATOM 327 CG LEU A 19 6.603 -0.856 5.404 1.00 0.00 C ATOM 328 CD1 LEU A 19 5.614 -1.325 6.461 1.00 0.00 C ATOM 329 CD2 LEU A 19 7.357 0.375 5.887 1.00 0.00 C ATOM 0 H LEU A 19 7.108 -1.951 2.461 1.00 0.00 H new ATOM 0 HA LEU A 19 9.162 -0.778 4.230 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.011 -2.858 4.757 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.145 -2.244 5.944 1.00 0.00 H new ATOM 0 HG LEU A 19 6.045 -0.589 4.507 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.926 -0.514 6.701 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.052 -2.178 6.080 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.155 -1.619 7.360 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.646 1.163 6.135 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.940 0.120 6.772 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.025 0.724 5.100 1.00 0.00 H new ATOM 341 N TYR A 20 9.915 -3.007 2.451 1.00 0.00 N ATOM 342 CA TYR A 20 10.815 -4.090 2.081 1.00 0.00 C ATOM 343 C TYR A 20 11.293 -3.913 0.645 1.00 0.00 C ATOM 344 O TYR A 20 12.490 -3.783 0.388 1.00 0.00 O ATOM 345 CB TYR A 20 10.118 -5.442 2.243 1.00 0.00 C ATOM 346 CG TYR A 20 10.901 -6.433 3.075 1.00 0.00 C ATOM 347 CD1 TYR A 20 12.017 -7.077 2.557 1.00 0.00 C ATOM 348 CD2 TYR A 20 10.524 -6.724 4.381 1.00 0.00 C ATOM 349 CE1 TYR A 20 12.734 -7.984 3.313 1.00 0.00 C ATOM 350 CE2 TYR A 20 11.237 -7.627 5.145 1.00 0.00 C ATOM 351 CZ TYR A 20 12.341 -8.255 4.607 1.00 0.00 C ATOM 352 OH TYR A 20 13.054 -9.155 5.364 1.00 0.00 O ATOM 0 H TYR A 20 9.627 -2.417 1.671 1.00 0.00 H new ATOM 0 HA TYR A 20 11.680 -4.063 2.744 1.00 0.00 H new ATOM 0 HB2 TYR A 20 9.142 -5.285 2.703 1.00 0.00 H new ATOM 0 HB3 TYR A 20 9.940 -5.870 1.256 1.00 0.00 H new ATOM 0 HD1 TYR A 20 12.330 -6.865 1.545 1.00 0.00 H new ATOM 0 HD2 TYR A 20 9.659 -6.236 4.805 1.00 0.00 H new ATOM 0 HE1 TYR A 20 13.598 -8.478 2.893 1.00 0.00 H new ATOM 0 HE2 TYR A 20 10.932 -7.840 6.159 1.00 0.00 H new ATOM 0 HH TYR A 20 12.646 -9.231 6.252 1.00 0.00 H new ATOM 362 N ARG A 21 10.344 -3.900 -0.286 1.00 0.00 N ATOM 363 CA ARG A 21 10.658 -3.733 -1.693 1.00 0.00 C ATOM 364 C ARG A 21 11.263 -2.358 -1.953 1.00 0.00 C ATOM 365 O ARG A 21 12.199 -2.220 -2.741 1.00 0.00 O ATOM 366 CB ARG A 21 9.403 -3.924 -2.546 1.00 0.00 C ATOM 367 CG ARG A 21 8.697 -5.248 -2.296 1.00 0.00 C ATOM 368 CD ARG A 21 7.746 -5.594 -3.430 1.00 0.00 C ATOM 369 NE ARG A 21 8.345 -6.524 -4.384 1.00 0.00 N ATOM 370 CZ ARG A 21 7.645 -7.258 -5.245 1.00 0.00 C ATOM 371 NH1 ARG A 21 6.320 -7.173 -5.276 1.00 0.00 N ATOM 372 NH2 ARG A 21 8.270 -8.079 -6.077 1.00 0.00 N ATOM 0 H ARG A 21 9.349 -4.004 -0.086 1.00 0.00 H new ATOM 0 HA ARG A 21 11.391 -4.491 -1.969 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.709 -3.108 -2.346 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.676 -3.860 -3.599 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.437 -6.041 -2.185 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.143 -5.195 -1.359 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.837 -6.032 -3.019 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.454 -4.681 -3.949 1.00 0.00 H new ATOM 0 HE ARG A 21 9.361 -6.616 -4.390 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.834 -6.543 -4.638 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.788 -7.738 -5.938 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.287 -8.148 -6.057 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.733 -8.642 -6.737 1.00 0.00 H new ATOM 386 N ALA A 22 10.725 -1.345 -1.282 1.00 0.00 N ATOM 387 CA ALA A 22 11.215 0.019 -1.439 1.00 0.00 C ATOM 388 C ALA A 22 12.522 0.217 -0.682 1.00 0.00 C ATOM 389 O ALA A 22 13.466 0.816 -1.199 1.00 0.00 O ATOM 390 CB ALA A 22 10.171 1.016 -0.961 1.00 0.00 C ATOM 0 H ALA A 22 9.951 -1.443 -0.625 1.00 0.00 H new ATOM 0 HA ALA A 22 11.405 0.192 -2.498 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.552 2.030 -1.085 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.259 0.897 -1.547 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.952 0.837 0.092 1.00 0.00 H new ATOM 396 N ILE A 23 12.572 -0.290 0.547 1.00 0.00 N ATOM 397 CA ILE A 23 13.763 -0.169 1.376 1.00 0.00 C ATOM 398 C ILE A 23 15.005 -0.641 0.626 1.00 0.00 C ATOM 399 O ILE A 23 15.989 0.090 0.508 1.00 0.00 O ATOM 400 CB ILE A 23 13.626 -0.975 2.685 1.00 0.00 C ATOM 401 CG1 ILE A 23 12.340 -0.586 3.420 1.00 0.00 C ATOM 402 CG2 ILE A 23 14.841 -0.753 3.578 1.00 0.00 C ATOM 403 CD1 ILE A 23 12.175 -1.271 4.760 1.00 0.00 C ATOM 0 H ILE A 23 11.800 -0.789 0.989 1.00 0.00 H new ATOM 0 HA ILE A 23 13.870 0.888 1.622 1.00 0.00 H new ATOM 0 HB ILE A 23 13.573 -2.035 2.435 1.00 0.00 H new ATOM 0 HG12 ILE A 23 12.330 0.494 3.570 1.00 0.00 H new ATOM 0 HG13 ILE A 23 11.484 -0.828 2.790 1.00 0.00 H new ATOM 0 HG21 ILE A 23 14.728 -1.329 4.497 1.00 0.00 H new ATOM 0 HG22 ILE A 23 15.741 -1.077 3.055 1.00 0.00 H new ATOM 0 HG23 ILE A 23 14.925 0.306 3.822 1.00 0.00 H new ATOM 0 HD11 ILE A 23 11.242 -0.947 5.222 1.00 0.00 H new ATOM 0 HD12 ILE A 23 12.152 -2.351 4.616 1.00 0.00 H new ATOM 0 HD13 ILE A 23 13.011 -1.009 5.408 1.00 0.00 H new ATOM 415 N LYS A 24 14.948 -1.867 0.125 1.00 0.00 N ATOM 416 CA LYS A 24 16.060 -2.451 -0.613 1.00 0.00 C ATOM 417 C LYS A 24 16.473 -1.559 -1.782 1.00 0.00 C ATOM 418 O LYS A 24 17.643 -1.521 -2.163 1.00 0.00 O ATOM 419 CB LYS A 24 15.685 -3.842 -1.125 1.00 0.00 C ATOM 420 CG LYS A 24 14.525 -3.839 -2.109 1.00 0.00 C ATOM 421 CD LYS A 24 14.539 -5.077 -2.991 1.00 0.00 C ATOM 422 CE LYS A 24 13.164 -5.365 -3.569 1.00 0.00 C ATOM 423 NZ LYS A 24 12.449 -6.421 -2.800 1.00 0.00 N ATOM 0 H LYS A 24 14.138 -2.480 0.217 1.00 0.00 H new ATOM 0 HA LYS A 24 16.907 -2.537 0.068 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.555 -4.290 -1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 24 15.428 -4.475 -0.276 1.00 0.00 H new ATOM 0 HG2 LYS A 24 13.583 -3.791 -1.562 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.578 -2.946 -2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.254 -4.939 -3.802 1.00 0.00 H new ATOM 0 HD3 LYS A 24 14.878 -5.935 -2.410 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.571 -4.451 -3.568 1.00 0.00 H new ATOM 0 HE3 LYS A 24 13.265 -5.678 -4.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.423 -6.306 -2.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 12.736 -7.358 -3.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.688 -6.338 -1.791 1.00 0.00 H new ATOM 437 N LYS A 25 15.504 -0.847 -2.349 1.00 0.00 N ATOM 438 CA LYS A 25 15.767 0.041 -3.474 1.00 0.00 C ATOM 439 C LYS A 25 16.542 1.276 -3.025 1.00 0.00 C ATOM 440 O LYS A 25 17.364 1.811 -3.769 1.00 0.00 O ATOM 441 CB LYS A 25 14.455 0.462 -4.139 1.00 0.00 C ATOM 442 CG LYS A 25 14.029 -0.453 -5.276 1.00 0.00 C ATOM 443 CD LYS A 25 12.859 0.128 -6.055 1.00 0.00 C ATOM 444 CE LYS A 25 13.240 0.426 -7.496 1.00 0.00 C ATOM 445 NZ LYS A 25 14.293 1.475 -7.587 1.00 0.00 N ATOM 0 H LYS A 25 14.530 -0.868 -2.047 1.00 0.00 H new ATOM 0 HA LYS A 25 16.374 -0.503 -4.197 1.00 0.00 H new ATOM 0 HB2 LYS A 25 13.667 0.484 -3.387 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.560 1.478 -4.521 1.00 0.00 H new ATOM 0 HG2 LYS A 25 14.871 -0.614 -5.949 1.00 0.00 H new ATOM 0 HG3 LYS A 25 13.751 -1.428 -4.875 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.024 -0.573 -6.036 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.518 1.043 -5.571 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.595 -0.487 -7.974 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.356 0.750 -8.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 14.416 1.758 -8.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 14.009 2.302 -7.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 15.191 1.099 -7.221 1.00 0.00 H new ATOM 459 N LYS A 26 16.275 1.722 -1.803 1.00 0.00 N ATOM 460 CA LYS A 26 16.948 2.893 -1.253 1.00 0.00 C ATOM 461 C LYS A 26 17.916 2.494 -0.144 1.00 0.00 C ATOM 462 O LYS A 26 18.347 3.389 0.615 1.00 0.00 O ATOM 463 CB LYS A 26 15.921 3.890 -0.716 1.00 0.00 C ATOM 464 CG LYS A 26 14.868 3.257 0.179 1.00 0.00 C ATOM 465 CD LYS A 26 14.589 4.112 1.405 1.00 0.00 C ATOM 466 CE LYS A 26 13.367 3.620 2.162 1.00 0.00 C ATOM 467 NZ LYS A 26 13.000 4.535 3.278 1.00 0.00 N ATOM 468 OXT LYS A 26 18.236 1.291 -0.043 1.00 0.00 O ATOM 0 H LYS A 26 15.597 1.291 -1.174 1.00 0.00 H new ATOM 0 HA LYS A 26 17.518 3.364 -2.054 1.00 0.00 H new ATOM 0 HB2 LYS A 26 16.441 4.668 -0.157 1.00 0.00 H new ATOM 0 HB3 LYS A 26 15.426 4.377 -1.556 1.00 0.00 H new ATOM 0 HG2 LYS A 26 13.946 3.117 -0.385 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.203 2.268 0.493 1.00 0.00 H new ATOM 0 HD2 LYS A 26 15.457 4.098 2.065 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.437 5.147 1.101 1.00 0.00 H new ATOM 0 HE2 LYS A 26 12.526 3.530 1.475 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.562 2.624 2.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 12.162 4.164 3.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 13.793 4.601 3.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 12.789 5.479 2.897 1.00 0.00 H new TER 482 LYS A 26