USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=5 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+ -128:sc= 0.0709 (180deg=-0.143) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -79:sc= 0.813 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc=-0.00428 X(o=-0.0043,f=-0.21) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 149:sc= -0.0293 (180deg=-0.515) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.266 11.989 2.740 1.00 0.00 N ATOM 2 CA ARG A 1 -5.145 10.900 1.737 1.00 0.00 C ATOM 3 C ARG A 1 -5.124 9.530 2.407 1.00 0.00 C ATOM 4 O ARG A 1 -5.441 9.401 3.590 1.00 0.00 O ATOM 5 CB ARG A 1 -3.861 11.118 0.928 1.00 0.00 C ATOM 6 CG ARG A 1 -2.585 10.829 1.705 1.00 0.00 C ATOM 7 CD ARG A 1 -1.413 11.640 1.176 1.00 0.00 C ATOM 8 NE ARG A 1 -0.193 10.839 1.078 1.00 0.00 N ATOM 9 CZ ARG A 1 0.858 11.179 0.335 1.00 0.00 C ATOM 10 NH1 ARG A 1 0.845 12.301 -0.373 1.00 0.00 N ATOM 11 NH2 ARG A 1 1.927 10.394 0.301 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.054 12.616 2.479 1.00 0.00 H new ATOM 0 H2 ARG A 1 -5.447 11.578 3.678 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.382 12.537 2.766 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.012 10.926 1.076 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.888 10.481 0.044 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -3.835 12.150 0.577 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.740 11.058 2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -2.352 9.766 1.641 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.663 12.041 0.194 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -1.236 12.492 1.832 1.00 0.00 H new ATOM 0 HE ARG A 1 -0.145 9.970 1.610 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.026 12.909 -0.350 1.00 0.00 H new ATOM 0 HH12 ARG A 1 1.654 12.556 -0.940 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.943 9.531 0.844 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.733 10.654 -0.268 1.00 0.00 H new ATOM 27 N VAL A 2 -4.746 8.508 1.646 1.00 0.00 N ATOM 28 CA VAL A 2 -4.683 7.147 2.168 1.00 0.00 C ATOM 29 C VAL A 2 -6.063 6.650 2.581 1.00 0.00 C ATOM 30 O VAL A 2 -6.538 6.947 3.677 1.00 0.00 O ATOM 31 CB VAL A 2 -3.733 7.054 3.376 1.00 0.00 C ATOM 32 CG1 VAL A 2 -3.523 5.603 3.780 1.00 0.00 C ATOM 33 CG2 VAL A 2 -2.404 7.727 3.065 1.00 0.00 C ATOM 0 H VAL A 2 -4.479 8.596 0.666 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.301 6.518 1.364 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.191 7.578 4.215 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.849 5.557 4.635 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.481 5.158 4.049 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.088 5.052 2.946 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.746 7.651 3.931 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.938 7.235 2.211 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.574 8.778 2.830 1.00 0.00 H new ATOM 43 N LYS A 3 -6.703 5.891 1.697 1.00 0.00 N ATOM 44 CA LYS A 3 -8.031 5.350 1.973 1.00 0.00 C ATOM 45 C LYS A 3 -8.328 4.152 1.077 1.00 0.00 C ATOM 46 O LYS A 3 -8.469 3.026 1.557 1.00 0.00 O ATOM 47 CB LYS A 3 -9.107 6.428 1.783 1.00 0.00 C ATOM 48 CG LYS A 3 -8.696 7.562 0.854 1.00 0.00 C ATOM 49 CD LYS A 3 -9.669 8.729 0.934 1.00 0.00 C ATOM 50 CE LYS A 3 -10.641 8.726 -0.232 1.00 0.00 C ATOM 51 NZ LYS A 3 -11.993 9.208 0.168 1.00 0.00 N ATOM 0 H LYS A 3 -6.325 5.636 0.785 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.047 5.019 3.011 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.009 5.960 1.390 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.363 6.846 2.757 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.695 7.903 1.116 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.650 7.195 -0.171 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -10.224 8.678 1.871 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.114 9.667 0.943 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.252 9.358 -1.030 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.721 7.716 -0.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -12.626 9.190 -0.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.376 8.590 0.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.922 10.181 0.529 1.00 0.00 H new ATOM 65 N ARG A 4 -8.420 4.398 -0.227 1.00 0.00 N ATOM 66 CA ARG A 4 -8.699 3.338 -1.189 1.00 0.00 C ATOM 67 C ARG A 4 -9.985 2.597 -0.828 1.00 0.00 C ATOM 68 O ARG A 4 -10.750 3.042 0.027 1.00 0.00 O ATOM 69 CB ARG A 4 -7.526 2.357 -1.251 1.00 0.00 C ATOM 70 CG ARG A 4 -7.007 2.119 -2.660 1.00 0.00 C ATOM 71 CD ARG A 4 -6.577 3.418 -3.320 1.00 0.00 C ATOM 72 NE ARG A 4 -7.600 3.937 -4.224 1.00 0.00 N ATOM 73 CZ ARG A 4 -7.804 3.477 -5.456 1.00 0.00 C ATOM 74 NH1 ARG A 4 -7.054 2.492 -5.936 1.00 0.00 N ATOM 75 NH2 ARG A 4 -8.759 4.002 -6.211 1.00 0.00 N ATOM 0 H ARG A 4 -8.305 5.323 -0.641 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.832 3.796 -2.169 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.713 2.736 -0.632 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.836 1.405 -0.821 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.163 1.430 -2.627 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.783 1.644 -3.260 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.361 4.161 -2.552 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.653 3.255 -3.874 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.193 4.697 -3.891 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.318 2.084 -5.360 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.214 2.143 -6.881 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.338 4.759 -5.848 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.915 3.649 -7.155 1.00 0.00 H new ATOM 89 N VAL A 5 -10.215 1.466 -1.487 1.00 0.00 N ATOM 90 CA VAL A 5 -11.405 0.663 -1.237 1.00 0.00 C ATOM 91 C VAL A 5 -11.148 -0.374 -0.148 1.00 0.00 C ATOM 92 O VAL A 5 -11.858 -0.424 0.856 1.00 0.00 O ATOM 93 CB VAL A 5 -11.879 -0.055 -2.515 1.00 0.00 C ATOM 94 CG1 VAL A 5 -13.207 -0.758 -2.273 1.00 0.00 C ATOM 95 CG2 VAL A 5 -11.992 0.928 -3.671 1.00 0.00 C ATOM 0 H VAL A 5 -9.592 1.085 -2.199 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.185 1.348 -0.906 1.00 0.00 H new ATOM 0 HB VAL A 5 -11.138 -0.809 -2.780 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -13.525 -1.259 -3.187 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -13.089 -1.494 -1.478 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -13.959 -0.025 -1.981 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -12.328 0.402 -4.564 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -12.711 1.707 -3.417 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -11.018 1.380 -3.861 1.00 0.00 H new ATOM 105 N TRP A 6 -10.128 -1.202 -0.355 1.00 0.00 N ATOM 106 CA TRP A 6 -9.776 -2.238 0.610 1.00 0.00 C ATOM 107 C TRP A 6 -8.954 -1.648 1.759 1.00 0.00 C ATOM 108 O TRP A 6 -7.841 -1.166 1.548 1.00 0.00 O ATOM 109 CB TRP A 6 -8.990 -3.357 -0.077 1.00 0.00 C ATOM 110 CG TRP A 6 -9.441 -3.638 -1.478 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.693 -3.447 -1.990 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.646 -4.163 -2.548 1.00 0.00 C ATOM 113 NE1 TRP A 6 -10.725 -3.818 -3.312 1.00 0.00 N ATOM 114 CE2 TRP A 6 -9.482 -4.261 -3.679 1.00 0.00 C ATOM 115 CE3 TRP A 6 -7.311 -4.560 -2.662 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -9.023 -4.738 -4.903 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -6.856 -5.034 -3.878 1.00 0.00 C ATOM 118 CH2 TRP A 6 -7.710 -5.119 -4.986 1.00 0.00 C ATOM 0 H TRP A 6 -9.531 -1.176 -1.182 1.00 0.00 H new ATOM 0 HA TRP A 6 -10.697 -2.653 1.020 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -7.933 -3.090 -0.092 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -9.081 -4.268 0.514 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.535 -3.060 -1.436 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.542 -3.771 -3.921 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.646 -4.497 -1.814 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -9.679 -4.805 -5.758 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.826 -5.344 -3.976 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.325 -5.492 -5.924 1.00 0.00 H new ATOM 129 N PRO A 7 -9.499 -1.658 2.991 1.00 0.00 N ATOM 130 CA PRO A 7 -8.817 -1.099 4.164 1.00 0.00 C ATOM 131 C PRO A 7 -7.659 -1.957 4.669 1.00 0.00 C ATOM 132 O PRO A 7 -6.611 -1.430 5.045 1.00 0.00 O ATOM 133 CB PRO A 7 -9.921 -1.025 5.235 1.00 0.00 C ATOM 134 CG PRO A 7 -11.199 -1.349 4.532 1.00 0.00 C ATOM 135 CD PRO A 7 -10.825 -2.181 3.342 1.00 0.00 C ATOM 0 HA PRO A 7 -8.363 -0.139 3.920 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.730 -1.732 6.042 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.963 -0.033 5.684 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -11.877 -1.893 5.189 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.715 -0.440 4.224 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.791 -3.243 3.584 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.537 -2.063 2.525 1.00 0.00 H new ATOM 143 N LEU A 8 -7.850 -3.274 4.706 1.00 0.00 N ATOM 144 CA LEU A 8 -6.811 -4.172 5.200 1.00 0.00 C ATOM 145 C LEU A 8 -6.058 -4.860 4.066 1.00 0.00 C ATOM 146 O LEU A 8 -4.859 -5.110 4.173 1.00 0.00 O ATOM 147 CB LEU A 8 -7.417 -5.223 6.132 1.00 0.00 C ATOM 148 CG LEU A 8 -8.508 -6.099 5.507 1.00 0.00 C ATOM 149 CD1 LEU A 8 -8.324 -7.553 5.913 1.00 0.00 C ATOM 150 CD2 LEU A 8 -9.888 -5.600 5.909 1.00 0.00 C ATOM 0 H LEU A 8 -8.706 -3.739 4.403 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.095 -3.563 5.751 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.617 -5.869 6.493 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.835 -4.716 7.002 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.422 -6.034 4.422 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.108 -8.159 5.460 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.350 -7.905 5.573 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.382 -7.638 6.998 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.650 -6.234 5.456 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.985 -5.634 6.994 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.018 -4.574 5.565 1.00 0.00 H new ATOM 162 N VAL A 9 -6.761 -5.172 2.986 1.00 0.00 N ATOM 163 CA VAL A 9 -6.147 -5.841 1.849 1.00 0.00 C ATOM 164 C VAL A 9 -4.924 -5.082 1.350 1.00 0.00 C ATOM 165 O VAL A 9 -3.831 -5.638 1.250 1.00 0.00 O ATOM 166 CB VAL A 9 -7.141 -6.012 0.689 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.548 -6.897 -0.395 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.460 -6.581 1.191 1.00 0.00 C ATOM 0 H VAL A 9 -7.755 -4.973 2.874 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.838 -6.826 2.199 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.338 -5.031 0.258 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.266 -7.007 -1.208 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.634 -6.442 -0.777 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -6.318 -7.878 0.021 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.149 -6.694 0.354 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.285 -7.553 1.651 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.892 -5.903 1.928 1.00 0.00 H new ATOM 178 N ILE A 10 -5.119 -3.810 1.034 1.00 0.00 N ATOM 179 CA ILE A 10 -4.042 -2.972 0.540 1.00 0.00 C ATOM 180 C ILE A 10 -3.013 -2.693 1.631 1.00 0.00 C ATOM 181 O ILE A 10 -1.807 -2.765 1.395 1.00 0.00 O ATOM 182 CB ILE A 10 -4.576 -1.633 -0.008 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.653 -1.883 -1.065 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.440 -0.803 -0.588 1.00 0.00 C ATOM 185 CD1 ILE A 10 -6.717 -0.810 -1.109 1.00 0.00 C ATOM 0 H ILE A 10 -6.019 -3.336 1.112 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.563 -3.521 -0.271 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.022 -1.075 0.815 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.180 -1.954 -2.044 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.127 -2.845 -0.869 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.835 0.138 -0.970 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.705 -0.599 0.190 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.965 -1.353 -1.400 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.447 -1.053 -1.881 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.217 -0.753 -0.142 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.255 0.151 -1.336 1.00 0.00 H new ATOM 197 N ARG A 11 -3.499 -2.365 2.820 1.00 0.00 N ATOM 198 CA ARG A 11 -2.630 -2.060 3.950 1.00 0.00 C ATOM 199 C ARG A 11 -1.620 -3.176 4.208 1.00 0.00 C ATOM 200 O ARG A 11 -0.568 -2.941 4.804 1.00 0.00 O ATOM 201 CB ARG A 11 -3.463 -1.811 5.209 1.00 0.00 C ATOM 202 CG ARG A 11 -2.651 -1.290 6.384 1.00 0.00 C ATOM 203 CD ARG A 11 -2.480 -2.350 7.459 1.00 0.00 C ATOM 204 NE ARG A 11 -1.788 -1.830 8.635 1.00 0.00 N ATOM 205 CZ ARG A 11 -2.327 -0.964 9.492 1.00 0.00 C ATOM 206 NH1 ARG A 11 -3.565 -0.521 9.308 1.00 0.00 N ATOM 207 NH2 ARG A 11 -1.628 -0.542 10.536 1.00 0.00 N ATOM 0 H ARG A 11 -4.496 -2.303 3.028 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.073 -1.157 3.698 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.251 -1.095 4.977 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.952 -2.740 5.500 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.671 -0.964 6.034 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.144 -0.416 6.809 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.459 -2.730 7.753 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.920 -3.192 7.052 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.835 -2.149 8.811 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.108 -0.844 8.507 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.973 0.142 9.967 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.677 -0.880 10.683 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.041 0.121 11.192 1.00 0.00 H new ATOM 221 N THR A 12 -1.930 -4.383 3.749 1.00 0.00 N ATOM 222 CA THR A 12 -1.029 -5.514 3.929 1.00 0.00 C ATOM 223 C THR A 12 0.039 -5.489 2.850 1.00 0.00 C ATOM 224 O THR A 12 1.233 -5.578 3.134 1.00 0.00 O ATOM 225 CB THR A 12 -1.797 -6.836 3.880 1.00 0.00 C ATOM 226 OG1 THR A 12 -2.343 -7.054 2.591 1.00 0.00 O ATOM 227 CG2 THR A 12 -2.933 -6.905 4.878 1.00 0.00 C ATOM 0 H THR A 12 -2.793 -4.603 3.252 1.00 0.00 H new ATOM 0 HA THR A 12 -0.557 -5.433 4.908 1.00 0.00 H new ATOM 0 HB THR A 12 -1.065 -7.603 4.132 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.155 -6.516 2.484 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.436 -7.868 4.791 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.538 -6.792 5.888 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.644 -6.104 4.675 1.00 0.00 H new ATOM 235 N VAL A 13 -0.407 -5.345 1.613 1.00 0.00 N ATOM 236 CA VAL A 13 0.489 -5.280 0.479 1.00 0.00 C ATOM 237 C VAL A 13 1.362 -4.039 0.573 1.00 0.00 C ATOM 238 O VAL A 13 2.528 -4.052 0.181 1.00 0.00 O ATOM 239 CB VAL A 13 -0.285 -5.251 -0.850 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.667 -5.386 -2.029 1.00 0.00 C ATOM 241 CG2 VAL A 13 -1.342 -6.347 -0.880 1.00 0.00 C ATOM 0 H VAL A 13 -1.395 -5.271 1.371 1.00 0.00 H new ATOM 0 HA VAL A 13 1.110 -6.175 0.500 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.791 -4.289 -0.931 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.100 -5.363 -2.959 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.379 -4.561 -2.018 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.205 -6.331 -1.956 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.878 -6.309 -1.828 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.861 -7.319 -0.773 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.044 -6.198 -0.060 1.00 0.00 H new ATOM 251 N ILE A 14 0.781 -2.962 1.097 1.00 0.00 N ATOM 252 CA ILE A 14 1.493 -1.708 1.250 1.00 0.00 C ATOM 253 C ILE A 14 2.422 -1.748 2.459 1.00 0.00 C ATOM 254 O ILE A 14 3.524 -1.201 2.428 1.00 0.00 O ATOM 255 CB ILE A 14 0.518 -0.521 1.392 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.376 -0.416 0.155 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.282 0.779 1.610 1.00 0.00 C ATOM 258 CD1 ILE A 14 0.376 -0.050 -1.107 1.00 0.00 C ATOM 0 H ILE A 14 -0.185 -2.939 1.422 1.00 0.00 H new ATOM 0 HA ILE A 14 2.088 -1.567 0.348 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.113 -0.696 2.263 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.884 -1.368 0.002 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.148 0.331 0.337 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.576 1.604 1.708 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.879 0.702 2.519 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.939 0.962 0.759 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -0.321 0.006 -1.943 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.862 0.917 -0.974 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.130 -0.809 -1.314 1.00 0.00 H new ATOM 270 N ALA A 15 1.965 -2.397 3.522 1.00 0.00 N ATOM 271 CA ALA A 15 2.748 -2.508 4.747 1.00 0.00 C ATOM 272 C ALA A 15 4.060 -3.248 4.507 1.00 0.00 C ATOM 273 O ALA A 15 5.017 -3.092 5.267 1.00 0.00 O ATOM 274 CB ALA A 15 1.938 -3.207 5.829 1.00 0.00 C ATOM 0 H ALA A 15 1.055 -2.855 3.561 1.00 0.00 H new ATOM 0 HA ALA A 15 2.991 -1.499 5.080 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.535 -3.283 6.738 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.034 -2.633 6.035 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.664 -4.206 5.490 1.00 0.00 H new ATOM 280 N GLY A 16 4.101 -4.060 3.455 1.00 0.00 N ATOM 281 CA GLY A 16 5.304 -4.813 3.149 1.00 0.00 C ATOM 282 C GLY A 16 6.029 -4.311 1.913 1.00 0.00 C ATOM 283 O GLY A 16 7.131 -4.766 1.609 1.00 0.00 O ATOM 0 H GLY A 16 3.325 -4.210 2.810 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.980 -4.766 4.002 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.042 -5.861 3.007 1.00 0.00 H new ATOM 287 N TYR A 17 5.414 -3.377 1.192 1.00 0.00 N ATOM 288 CA TYR A 17 6.019 -2.830 -0.020 1.00 0.00 C ATOM 289 C TYR A 17 6.328 -1.342 0.129 1.00 0.00 C ATOM 290 O TYR A 17 7.172 -0.803 -0.588 1.00 0.00 O ATOM 291 CB TYR A 17 5.097 -3.053 -1.219 1.00 0.00 C ATOM 292 CG TYR A 17 5.174 -4.451 -1.791 1.00 0.00 C ATOM 293 CD1 TYR A 17 6.401 -5.054 -2.037 1.00 0.00 C ATOM 294 CD2 TYR A 17 4.020 -5.167 -2.084 1.00 0.00 C ATOM 295 CE1 TYR A 17 6.475 -6.331 -2.559 1.00 0.00 C ATOM 296 CE2 TYR A 17 4.087 -6.444 -2.605 1.00 0.00 C ATOM 297 CZ TYR A 17 5.316 -7.022 -2.843 1.00 0.00 C ATOM 298 OH TYR A 17 5.386 -8.294 -3.363 1.00 0.00 O ATOM 0 H TYR A 17 4.502 -2.984 1.424 1.00 0.00 H new ATOM 0 HA TYR A 17 6.960 -3.355 -0.185 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.069 -2.848 -0.919 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.350 -2.336 -2.000 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.311 -4.516 -1.817 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.055 -4.718 -1.901 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.437 -6.786 -2.744 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.180 -6.988 -2.825 1.00 0.00 H new ATOM 0 HH TYR A 17 4.480 -8.640 -3.504 1.00 0.00 H new ATOM 308 N ASN A 18 5.642 -0.676 1.054 1.00 0.00 N ATOM 309 CA ASN A 18 5.854 0.750 1.276 1.00 0.00 C ATOM 310 C ASN A 18 6.366 1.023 2.688 1.00 0.00 C ATOM 311 O ASN A 18 7.085 1.995 2.916 1.00 0.00 O ATOM 312 CB ASN A 18 4.560 1.524 1.028 1.00 0.00 C ATOM 313 CG ASN A 18 4.755 3.024 1.112 1.00 0.00 C ATOM 314 OD1 ASN A 18 4.763 3.600 2.200 1.00 0.00 O ATOM 315 ND2 ASN A 18 4.915 3.666 -0.040 1.00 0.00 N ATOM 0 H ASN A 18 4.938 -1.099 1.659 1.00 0.00 H new ATOM 0 HA ASN A 18 6.613 1.088 0.570 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.170 1.266 0.043 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.811 1.217 1.758 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.051 4.677 -0.046 1.00 0.00 H new ATOM 0 HD22 ASN A 18 4.901 3.148 -0.919 1.00 0.00 H new ATOM 322 N LEU A 19 5.998 0.160 3.628 1.00 0.00 N ATOM 323 CA LEU A 19 6.432 0.315 5.013 1.00 0.00 C ATOM 324 C LEU A 19 7.640 -0.573 5.302 1.00 0.00 C ATOM 325 O LEU A 19 7.878 -0.963 6.444 1.00 0.00 O ATOM 326 CB LEU A 19 5.291 -0.029 5.972 1.00 0.00 C ATOM 327 CG LEU A 19 4.292 1.101 6.221 1.00 0.00 C ATOM 328 CD1 LEU A 19 2.909 0.538 6.506 1.00 0.00 C ATOM 329 CD2 LEU A 19 4.759 1.981 7.372 1.00 0.00 C ATOM 0 H LEU A 19 5.403 -0.651 3.459 1.00 0.00 H new ATOM 0 HA LEU A 19 6.719 1.355 5.164 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.752 -0.890 5.577 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.719 -0.332 6.928 1.00 0.00 H new ATOM 0 HG LEU A 19 4.234 1.714 5.321 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.212 1.357 6.681 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.572 -0.049 5.652 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.950 -0.098 7.390 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.036 2.780 7.535 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.846 1.380 8.277 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.729 2.414 7.129 1.00 0.00 H new ATOM 341 N TYR A 20 8.397 -0.882 4.256 1.00 0.00 N ATOM 342 CA TYR A 20 9.582 -1.719 4.383 1.00 0.00 C ATOM 343 C TYR A 20 10.465 -1.573 3.149 1.00 0.00 C ATOM 344 O TYR A 20 11.623 -1.165 3.244 1.00 0.00 O ATOM 345 CB TYR A 20 9.181 -3.184 4.574 1.00 0.00 C ATOM 346 CG TYR A 20 9.790 -3.826 5.801 1.00 0.00 C ATOM 347 CD1 TYR A 20 9.223 -3.645 7.056 1.00 0.00 C ATOM 348 CD2 TYR A 20 10.933 -4.610 5.704 1.00 0.00 C ATOM 349 CE1 TYR A 20 9.777 -4.229 8.179 1.00 0.00 C ATOM 350 CE2 TYR A 20 11.491 -5.199 6.823 1.00 0.00 C ATOM 351 CZ TYR A 20 10.910 -5.005 8.057 1.00 0.00 C ATOM 352 OH TYR A 20 11.464 -5.588 9.174 1.00 0.00 O ATOM 0 H TYR A 20 8.209 -0.563 3.306 1.00 0.00 H new ATOM 0 HA TYR A 20 10.145 -1.394 5.258 1.00 0.00 H new ATOM 0 HB2 TYR A 20 8.095 -3.248 4.642 1.00 0.00 H new ATOM 0 HB3 TYR A 20 9.479 -3.751 3.692 1.00 0.00 H new ATOM 0 HD1 TYR A 20 8.335 -3.038 7.156 1.00 0.00 H new ATOM 0 HD2 TYR A 20 11.393 -4.762 4.739 1.00 0.00 H new ATOM 0 HE1 TYR A 20 9.325 -4.078 9.148 1.00 0.00 H new ATOM 0 HE2 TYR A 20 12.378 -5.808 6.730 1.00 0.00 H new ATOM 0 HH TYR A 20 12.257 -6.102 8.915 1.00 0.00 H new ATOM 362 N ARG A 21 9.907 -1.910 1.990 1.00 0.00 N ATOM 363 CA ARG A 21 10.634 -1.819 0.737 1.00 0.00 C ATOM 364 C ARG A 21 10.889 -0.365 0.358 1.00 0.00 C ATOM 365 O ARG A 21 11.985 -0.009 -0.075 1.00 0.00 O ATOM 366 CB ARG A 21 9.861 -2.524 -0.380 1.00 0.00 C ATOM 367 CG ARG A 21 10.745 -2.988 -1.528 1.00 0.00 C ATOM 368 CD ARG A 21 10.662 -4.494 -1.725 1.00 0.00 C ATOM 369 NE ARG A 21 11.905 -5.044 -2.259 1.00 0.00 N ATOM 370 CZ ARG A 21 12.339 -4.829 -3.498 1.00 0.00 C ATOM 371 NH1 ARG A 21 11.634 -4.077 -4.335 1.00 0.00 N ATOM 372 NH2 ARG A 21 13.482 -5.368 -3.902 1.00 0.00 N ATOM 0 H ARG A 21 8.950 -2.249 1.897 1.00 0.00 H new ATOM 0 HA ARG A 21 11.596 -2.313 0.869 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.339 -3.385 0.037 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.100 -1.847 -0.768 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.445 -2.483 -2.446 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.778 -2.703 -1.331 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.433 -4.972 -0.773 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.841 -4.726 -2.404 1.00 0.00 H new ATOM 0 HE ARG A 21 12.474 -5.627 -1.646 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.755 -3.661 -4.029 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.972 -3.916 -5.284 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.027 -5.947 -3.263 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.816 -5.204 -4.852 1.00 0.00 H new ATOM 386 N ALA A 22 9.870 0.472 0.522 1.00 0.00 N ATOM 387 CA ALA A 22 9.986 1.887 0.195 1.00 0.00 C ATOM 388 C ALA A 22 10.821 2.627 1.233 1.00 0.00 C ATOM 389 O ALA A 22 11.742 3.368 0.889 1.00 0.00 O ATOM 390 CB ALA A 22 8.606 2.518 0.075 1.00 0.00 C ATOM 0 H ALA A 22 8.956 0.195 0.879 1.00 0.00 H new ATOM 0 HA ALA A 22 10.495 1.970 -0.765 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.709 3.575 -0.170 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.044 2.017 -0.713 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.075 2.415 1.021 1.00 0.00 H new ATOM 396 N ILE A 23 10.496 2.421 2.507 1.00 0.00 N ATOM 397 CA ILE A 23 11.219 3.067 3.594 1.00 0.00 C ATOM 398 C ILE A 23 12.723 2.854 3.457 1.00 0.00 C ATOM 399 O ILE A 23 13.491 3.809 3.346 1.00 0.00 O ATOM 400 CB ILE A 23 10.757 2.548 4.972 1.00 0.00 C ATOM 401 CG1 ILE A 23 9.239 2.684 5.112 1.00 0.00 C ATOM 402 CG2 ILE A 23 11.467 3.300 6.089 1.00 0.00 C ATOM 403 CD1 ILE A 23 8.714 2.259 6.468 1.00 0.00 C ATOM 0 H ILE A 23 9.736 1.811 2.810 1.00 0.00 H new ATOM 0 HA ILE A 23 10.998 4.132 3.528 1.00 0.00 H new ATOM 0 HB ILE A 23 11.017 1.492 5.050 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.958 3.721 4.932 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.756 2.084 4.341 1.00 0.00 H new ATOM 0 HG21 ILE A 23 11.130 2.922 7.054 1.00 0.00 H new ATOM 0 HG22 ILE A 23 12.543 3.155 5.998 1.00 0.00 H new ATOM 0 HG23 ILE A 23 11.237 4.363 6.016 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.631 2.383 6.494 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.964 1.213 6.643 1.00 0.00 H new ATOM 0 HD13 ILE A 23 9.168 2.876 7.244 1.00 0.00 H new ATOM 415 N LYS A 24 13.130 1.592 3.468 1.00 0.00 N ATOM 416 CA LYS A 24 14.536 1.233 3.345 1.00 0.00 C ATOM 417 C LYS A 24 15.162 1.872 2.108 1.00 0.00 C ATOM 418 O LYS A 24 16.373 2.089 2.056 1.00 0.00 O ATOM 419 CB LYS A 24 14.692 -0.286 3.283 1.00 0.00 C ATOM 420 CG LYS A 24 14.674 -0.955 4.648 1.00 0.00 C ATOM 421 CD LYS A 24 15.783 -1.987 4.780 1.00 0.00 C ATOM 422 CE LYS A 24 15.753 -2.665 6.141 1.00 0.00 C ATOM 423 NZ LYS A 24 17.123 -2.879 6.683 1.00 0.00 N ATOM 0 H LYS A 24 12.501 0.795 3.562 1.00 0.00 H new ATOM 0 HA LYS A 24 15.057 1.611 4.225 1.00 0.00 H new ATOM 0 HB2 LYS A 24 13.889 -0.701 2.674 1.00 0.00 H new ATOM 0 HB3 LYS A 24 15.630 -0.527 2.782 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.785 -0.199 5.426 1.00 0.00 H new ATOM 0 HG3 LYS A 24 13.708 -1.435 4.806 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.679 -2.737 3.996 1.00 0.00 H new ATOM 0 HD3 LYS A 24 16.750 -1.505 4.633 1.00 0.00 H new ATOM 0 HE2 LYS A 24 15.178 -2.056 6.838 1.00 0.00 H new ATOM 0 HE3 LYS A 24 15.241 -3.624 6.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.060 -3.343 7.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.664 -3.481 6.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 17.603 -1.962 6.786 1.00 0.00 H new ATOM 437 N LYS A 25 14.331 2.170 1.113 1.00 0.00 N ATOM 438 CA LYS A 25 14.808 2.781 -0.123 1.00 0.00 C ATOM 439 C LYS A 25 14.706 4.304 -0.054 1.00 0.00 C ATOM 440 O LYS A 25 14.262 4.950 -1.003 1.00 0.00 O ATOM 441 CB LYS A 25 14.007 2.258 -1.317 1.00 0.00 C ATOM 442 CG LYS A 25 14.683 2.504 -2.657 1.00 0.00 C ATOM 443 CD LYS A 25 14.381 1.389 -3.648 1.00 0.00 C ATOM 444 CE LYS A 25 13.450 1.862 -4.752 1.00 0.00 C ATOM 445 NZ LYS A 25 12.021 1.809 -4.336 1.00 0.00 N ATOM 0 H LYS A 25 13.326 1.998 1.139 1.00 0.00 H new ATOM 0 HA LYS A 25 15.856 2.511 -0.251 1.00 0.00 H new ATOM 0 HB2 LYS A 25 13.843 1.188 -1.193 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.026 2.733 -1.322 1.00 0.00 H new ATOM 0 HG2 LYS A 25 14.346 3.457 -3.066 1.00 0.00 H new ATOM 0 HG3 LYS A 25 15.761 2.582 -2.513 1.00 0.00 H new ATOM 0 HD2 LYS A 25 15.312 1.028 -4.085 1.00 0.00 H new ATOM 0 HD3 LYS A 25 13.928 0.548 -3.124 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.709 2.883 -5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 25 13.593 1.243 -5.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.419 2.140 -5.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.766 0.830 -4.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.878 2.420 -3.507 1.00 0.00 H new ATOM 459 N LYS A 26 15.122 4.870 1.075 1.00 0.00 N ATOM 460 CA LYS A 26 15.078 6.315 1.267 1.00 0.00 C ATOM 461 C LYS A 26 13.660 6.849 1.081 1.00 0.00 C ATOM 462 O LYS A 26 13.470 8.077 1.210 1.00 0.00 O ATOM 463 CB LYS A 26 16.027 7.008 0.287 1.00 0.00 C ATOM 464 CG LYS A 26 17.435 6.437 0.298 1.00 0.00 C ATOM 465 CD LYS A 26 18.219 6.865 -0.932 1.00 0.00 C ATOM 466 CE LYS A 26 17.849 6.031 -2.148 1.00 0.00 C ATOM 467 NZ LYS A 26 16.948 6.769 -3.074 1.00 0.00 N ATOM 468 OXT LYS A 26 12.753 6.036 0.808 1.00 0.00 O ATOM 0 H LYS A 26 15.493 4.350 1.870 1.00 0.00 H new ATOM 0 HA LYS A 26 15.396 6.530 2.287 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.619 6.927 -0.720 1.00 0.00 H new ATOM 0 HB3 LYS A 26 16.073 8.070 0.528 1.00 0.00 H new ATOM 0 HG2 LYS A 26 17.956 6.768 1.196 1.00 0.00 H new ATOM 0 HG3 LYS A 26 17.387 5.349 0.340 1.00 0.00 H new ATOM 0 HD2 LYS A 26 18.026 7.918 -1.139 1.00 0.00 H new ATOM 0 HD3 LYS A 26 19.287 6.769 -0.735 1.00 0.00 H new ATOM 0 HE2 LYS A 26 18.756 5.741 -2.679 1.00 0.00 H new ATOM 0 HE3 LYS A 26 17.362 5.112 -1.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 17.124 6.458 -4.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.958 6.576 -2.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 17.132 7.790 -2.997 1.00 0.00 H new TER 482 LYS A 26