USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -97:sc= 0.771 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0108 X(o=-0.011,f=-0.31) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -15.769 1.943 2.026 1.00 0.00 N ATOM 2 CA ARG A 1 -15.566 2.667 0.744 1.00 0.00 C ATOM 3 C ARG A 1 -14.975 4.053 0.983 1.00 0.00 C ATOM 4 O ARG A 1 -15.538 5.064 0.557 1.00 0.00 O ATOM 5 CB ARG A 1 -16.915 2.779 0.030 1.00 0.00 C ATOM 6 CG ARG A 1 -17.267 1.555 -0.802 1.00 0.00 C ATOM 7 CD ARG A 1 -18.500 0.846 -0.264 1.00 0.00 C ATOM 8 NE ARG A 1 -18.367 -0.608 -0.327 1.00 0.00 N ATOM 9 CZ ARG A 1 -19.312 -1.457 0.068 1.00 0.00 C ATOM 10 NH1 ARG A 1 -20.459 -1.003 0.557 1.00 0.00 N ATOM 11 NH2 ARG A 1 -19.109 -2.764 -0.023 1.00 0.00 N ATOM 0 H1 ARG A 1 -16.172 1.004 1.834 1.00 0.00 H new ATOM 0 H2 ARG A 1 -14.856 1.835 2.512 1.00 0.00 H new ATOM 0 H3 ARG A 1 -16.421 2.483 2.630 1.00 0.00 H new ATOM 0 HA ARG A 1 -14.860 2.113 0.125 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -17.697 2.941 0.772 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -16.903 3.656 -0.617 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -17.441 1.855 -1.835 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -16.424 0.864 -0.809 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -18.671 1.150 0.769 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -19.375 1.155 -0.836 1.00 0.00 H new ATOM 0 HE ARG A 1 -17.498 -0.995 -0.696 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -20.620 0.002 0.632 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -21.180 -1.659 0.858 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -18.228 -3.119 -0.396 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -19.834 -3.415 0.280 1.00 0.00 H new ATOM 27 N VAL A 2 -13.836 4.094 1.667 1.00 0.00 N ATOM 28 CA VAL A 2 -13.166 5.355 1.964 1.00 0.00 C ATOM 29 C VAL A 2 -11.771 5.394 1.349 1.00 0.00 C ATOM 30 O VAL A 2 -10.874 4.667 1.778 1.00 0.00 O ATOM 31 CB VAL A 2 -13.050 5.586 3.482 1.00 0.00 C ATOM 32 CG1 VAL A 2 -12.535 6.986 3.771 1.00 0.00 C ATOM 33 CG2 VAL A 2 -14.390 5.351 4.162 1.00 0.00 C ATOM 0 H VAL A 2 -13.358 3.268 2.026 1.00 0.00 H new ATOM 0 HA VAL A 2 -13.776 6.147 1.529 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.334 4.871 3.886 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.460 7.131 4.849 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -11.552 7.113 3.318 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.224 7.720 3.354 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.288 5.519 5.234 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -15.130 6.040 3.755 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -14.713 4.325 3.984 1.00 0.00 H new ATOM 43 N LYS A 3 -11.596 6.244 0.342 1.00 0.00 N ATOM 44 CA LYS A 3 -10.310 6.380 -0.336 1.00 0.00 C ATOM 45 C LYS A 3 -9.979 5.124 -1.138 1.00 0.00 C ATOM 46 O LYS A 3 -9.943 5.154 -2.368 1.00 0.00 O ATOM 47 CB LYS A 3 -9.197 6.663 0.675 1.00 0.00 C ATOM 48 CG LYS A 3 -8.043 7.469 0.100 1.00 0.00 C ATOM 49 CD LYS A 3 -8.084 8.917 0.563 1.00 0.00 C ATOM 50 CE LYS A 3 -6.696 9.430 0.910 1.00 0.00 C ATOM 51 NZ LYS A 3 -6.625 10.917 0.863 1.00 0.00 N ATOM 0 H LYS A 3 -12.330 6.851 -0.024 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.383 7.221 -1.026 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.617 7.201 1.524 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -8.814 5.716 1.056 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.098 7.017 0.401 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -8.081 7.434 -0.989 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.517 9.539 -0.221 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.733 9.003 1.434 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.420 9.085 1.906 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.969 9.010 0.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.662 11.226 1.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.863 11.246 -0.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.300 11.318 1.545 1.00 0.00 H new ATOM 65 N ARG A 4 -9.738 4.023 -0.434 1.00 0.00 N ATOM 66 CA ARG A 4 -9.411 2.759 -1.082 1.00 0.00 C ATOM 67 C ARG A 4 -10.544 1.750 -0.913 1.00 0.00 C ATOM 68 O ARG A 4 -11.339 1.846 0.023 1.00 0.00 O ATOM 69 CB ARG A 4 -8.115 2.186 -0.507 1.00 0.00 C ATOM 70 CG ARG A 4 -6.893 3.045 -0.787 1.00 0.00 C ATOM 71 CD ARG A 4 -6.468 3.831 0.445 1.00 0.00 C ATOM 72 NE ARG A 4 -5.286 4.651 0.190 1.00 0.00 N ATOM 73 CZ ARG A 4 -4.916 5.675 0.956 1.00 0.00 C ATOM 74 NH1 ARG A 4 -5.631 6.005 2.023 1.00 0.00 N ATOM 75 NH2 ARG A 4 -3.828 6.370 0.651 1.00 0.00 N ATOM 0 H ARG A 4 -9.763 3.981 0.585 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.275 2.952 -2.146 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.227 2.068 0.571 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.952 1.191 -0.921 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.070 2.411 -1.117 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.111 3.735 -1.602 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.290 4.470 0.769 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.261 3.140 1.262 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.711 4.426 -0.622 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.469 5.473 2.260 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.343 6.790 2.607 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -3.276 6.120 -0.169 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.543 7.155 1.237 1.00 0.00 H new ATOM 89 N VAL A 5 -10.610 0.783 -1.821 1.00 0.00 N ATOM 90 CA VAL A 5 -11.643 -0.243 -1.769 1.00 0.00 C ATOM 91 C VAL A 5 -11.378 -1.232 -0.641 1.00 0.00 C ATOM 92 O VAL A 5 -12.186 -1.372 0.277 1.00 0.00 O ATOM 93 CB VAL A 5 -11.739 -1.014 -3.100 1.00 0.00 C ATOM 94 CG1 VAL A 5 -12.949 -1.937 -3.099 1.00 0.00 C ATOM 95 CG2 VAL A 5 -11.797 -0.049 -4.274 1.00 0.00 C ATOM 0 H VAL A 5 -9.960 0.689 -2.602 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.588 0.269 -1.586 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.844 -1.627 -3.207 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -12.999 -2.472 -4.047 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.860 -2.653 -2.282 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -13.856 -1.347 -2.967 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -11.864 -0.612 -5.205 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -12.672 0.593 -4.174 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -10.896 0.564 -4.286 1.00 0.00 H new ATOM 105 N TRP A 6 -10.239 -1.914 -0.715 1.00 0.00 N ATOM 106 CA TRP A 6 -9.862 -2.892 0.300 1.00 0.00 C ATOM 107 C TRP A 6 -9.130 -2.213 1.460 1.00 0.00 C ATOM 108 O TRP A 6 -8.009 -1.731 1.295 1.00 0.00 O ATOM 109 CB TRP A 6 -8.973 -3.977 -0.311 1.00 0.00 C ATOM 110 CG TRP A 6 -9.335 -4.326 -1.723 1.00 0.00 C ATOM 111 CD1 TRP A 6 -10.580 -4.290 -2.285 1.00 0.00 C ATOM 112 CD2 TRP A 6 -8.444 -4.766 -2.754 1.00 0.00 C ATOM 113 NE1 TRP A 6 -10.516 -4.680 -3.601 1.00 0.00 N ATOM 114 CE2 TRP A 6 -9.215 -4.977 -3.913 1.00 0.00 C ATOM 115 CE3 TRP A 6 -7.067 -4.999 -2.810 1.00 0.00 C ATOM 116 CZ2 TRP A 6 -8.655 -5.411 -5.112 1.00 0.00 C ATOM 117 CZ3 TRP A 6 -6.511 -5.431 -4.001 1.00 0.00 C ATOM 118 CH2 TRP A 6 -7.304 -5.632 -5.137 1.00 0.00 C ATOM 0 H TRP A 6 -9.560 -1.807 -1.469 1.00 0.00 H new ATOM 0 HA TRP A 6 -10.773 -3.352 0.683 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -7.936 -3.643 -0.283 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -9.036 -4.875 0.304 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -11.483 -3.998 -1.770 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -11.308 -4.739 -4.241 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -6.448 -4.845 -1.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -9.264 -5.568 -5.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -5.448 -5.616 -4.055 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -6.840 -5.969 -6.053 1.00 0.00 H new ATOM 129 N PRO A 7 -9.760 -2.146 2.648 1.00 0.00 N ATOM 130 CA PRO A 7 -9.169 -1.502 3.826 1.00 0.00 C ATOM 131 C PRO A 7 -8.045 -2.312 4.469 1.00 0.00 C ATOM 132 O PRO A 7 -7.045 -1.749 4.911 1.00 0.00 O ATOM 133 CB PRO A 7 -10.347 -1.374 4.807 1.00 0.00 C ATOM 134 CG PRO A 7 -11.568 -1.757 4.038 1.00 0.00 C ATOM 135 CD PRO A 7 -11.102 -2.666 2.941 1.00 0.00 C ATOM 0 HA PRO A 7 -8.706 -0.554 3.553 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.209 -2.026 5.669 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.429 -0.356 5.187 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -12.291 -2.260 4.680 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.063 -0.876 3.630 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.073 -3.707 3.261 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.755 -2.619 2.070 1.00 0.00 H new ATOM 143 N LEU A 8 -8.220 -3.628 4.545 1.00 0.00 N ATOM 144 CA LEU A 8 -7.216 -4.489 5.166 1.00 0.00 C ATOM 145 C LEU A 8 -6.306 -5.140 4.133 1.00 0.00 C ATOM 146 O LEU A 8 -5.107 -5.297 4.365 1.00 0.00 O ATOM 147 CB LEU A 8 -7.894 -5.568 6.014 1.00 0.00 C ATOM 148 CG LEU A 8 -9.012 -6.341 5.313 1.00 0.00 C ATOM 149 CD1 LEU A 8 -9.012 -7.796 5.754 1.00 0.00 C ATOM 150 CD2 LEU A 8 -10.362 -5.697 5.591 1.00 0.00 C ATOM 0 H LEU A 8 -9.040 -4.119 4.188 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.597 -3.858 5.804 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.135 -6.278 6.344 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -8.304 -5.100 6.909 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.832 -6.308 4.239 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -9.814 -8.330 5.245 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -8.055 -8.253 5.502 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -9.167 -7.850 6.832 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -11.145 -6.261 5.084 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.551 -5.698 6.664 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.358 -4.671 5.224 1.00 0.00 H new ATOM 162 N VAL A 9 -6.875 -5.523 3.000 1.00 0.00 N ATOM 163 CA VAL A 9 -6.109 -6.162 1.944 1.00 0.00 C ATOM 164 C VAL A 9 -4.909 -5.316 1.537 1.00 0.00 C ATOM 165 O VAL A 9 -3.762 -5.743 1.667 1.00 0.00 O ATOM 166 CB VAL A 9 -6.977 -6.434 0.705 1.00 0.00 C ATOM 167 CG1 VAL A 9 -6.224 -7.295 -0.294 1.00 0.00 C ATOM 168 CG2 VAL A 9 -8.290 -7.095 1.103 1.00 0.00 C ATOM 0 H VAL A 9 -7.866 -5.402 2.789 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.756 -7.112 2.346 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.207 -5.480 0.231 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.854 -7.477 -1.165 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.315 -6.781 -0.605 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.962 -8.246 0.170 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.890 -7.279 0.212 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.084 -8.041 1.603 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.837 -6.439 1.779 1.00 0.00 H new ATOM 178 N ILE A 10 -5.185 -4.115 1.048 1.00 0.00 N ATOM 179 CA ILE A 10 -4.134 -3.203 0.621 1.00 0.00 C ATOM 180 C ILE A 10 -3.159 -2.917 1.758 1.00 0.00 C ATOM 181 O ILE A 10 -1.952 -2.816 1.544 1.00 0.00 O ATOM 182 CB ILE A 10 -4.723 -1.873 0.104 1.00 0.00 C ATOM 183 CG1 ILE A 10 -5.693 -2.137 -1.048 1.00 0.00 C ATOM 184 CG2 ILE A 10 -3.611 -0.930 -0.339 1.00 0.00 C ATOM 185 CD1 ILE A 10 -6.811 -1.120 -1.139 1.00 0.00 C ATOM 0 H ILE A 10 -6.131 -3.749 0.937 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.598 -3.691 -0.193 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.270 -1.397 0.918 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.138 -2.141 -1.986 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.125 -3.131 -0.929 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.046 0.002 -0.700 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.954 -0.720 0.505 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.036 -1.396 -1.139 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.461 -1.368 -1.978 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.390 -1.132 -0.215 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.388 -0.127 -1.289 1.00 0.00 H new ATOM 197 N ARG A 11 -3.692 -2.787 2.969 1.00 0.00 N ATOM 198 CA ARG A 11 -2.876 -2.511 4.142 1.00 0.00 C ATOM 199 C ARG A 11 -1.773 -3.555 4.316 1.00 0.00 C ATOM 200 O ARG A 11 -0.778 -3.309 4.998 1.00 0.00 O ATOM 201 CB ARG A 11 -3.751 -2.457 5.397 1.00 0.00 C ATOM 202 CG ARG A 11 -3.694 -1.123 6.124 1.00 0.00 C ATOM 203 CD ARG A 11 -2.268 -0.762 6.512 1.00 0.00 C ATOM 204 NE ARG A 11 -2.201 -0.134 7.829 1.00 0.00 N ATOM 205 CZ ARG A 11 -1.168 0.588 8.255 1.00 0.00 C ATOM 206 NH1 ARG A 11 -0.113 0.774 7.473 1.00 0.00 N ATOM 207 NH2 ARG A 11 -1.189 1.125 9.468 1.00 0.00 N ATOM 0 H ARG A 11 -4.690 -2.869 3.162 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.400 -1.541 3.994 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.784 -2.665 5.118 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.440 -3.247 6.081 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.108 -0.342 5.487 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.316 -1.168 7.018 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.652 -1.662 6.508 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.850 -0.086 5.766 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.993 -0.256 8.460 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.091 0.363 6.540 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.676 1.328 7.805 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.997 0.984 10.074 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.397 1.679 9.794 1.00 0.00 H new ATOM 221 N THR A 12 -1.947 -4.710 3.685 1.00 0.00 N ATOM 222 CA THR A 12 -0.958 -5.776 3.762 1.00 0.00 C ATOM 223 C THR A 12 0.137 -5.524 2.743 1.00 0.00 C ATOM 224 O THR A 12 1.325 -5.545 3.065 1.00 0.00 O ATOM 225 CB THR A 12 -1.613 -7.136 3.510 1.00 0.00 C ATOM 226 OG1 THR A 12 -1.883 -7.315 2.131 1.00 0.00 O ATOM 227 CG2 THR A 12 -2.912 -7.322 4.262 1.00 0.00 C ATOM 0 H THR A 12 -2.763 -4.931 3.115 1.00 0.00 H new ATOM 0 HA THR A 12 -0.525 -5.787 4.762 1.00 0.00 H new ATOM 0 HB THR A 12 -0.896 -7.874 3.870 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.817 -7.082 1.948 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.324 -8.306 4.039 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.727 -7.240 5.333 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.622 -6.554 3.957 1.00 0.00 H new ATOM 235 N VAL A 13 -0.282 -5.265 1.512 1.00 0.00 N ATOM 236 CA VAL A 13 0.644 -4.982 0.438 1.00 0.00 C ATOM 237 C VAL A 13 1.459 -3.739 0.759 1.00 0.00 C ATOM 238 O VAL A 13 2.635 -3.644 0.408 1.00 0.00 O ATOM 239 CB VAL A 13 -0.094 -4.766 -0.896 1.00 0.00 C ATOM 240 CG1 VAL A 13 0.898 -4.649 -2.043 1.00 0.00 C ATOM 241 CG2 VAL A 13 -1.085 -5.890 -1.148 1.00 0.00 C ATOM 0 H VAL A 13 -1.264 -5.246 1.237 1.00 0.00 H new ATOM 0 HA VAL A 13 1.304 -5.844 0.339 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.652 -3.832 -0.834 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.358 -4.497 -2.977 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.561 -3.803 -1.865 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.487 -5.564 -2.109 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.596 -5.719 -2.095 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.554 -6.841 -1.189 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.817 -5.918 -0.341 1.00 0.00 H new ATOM 251 N ILE A 14 0.821 -2.784 1.434 1.00 0.00 N ATOM 252 CA ILE A 14 1.481 -1.546 1.806 1.00 0.00 C ATOM 253 C ILE A 14 2.587 -1.802 2.825 1.00 0.00 C ATOM 254 O ILE A 14 3.660 -1.202 2.758 1.00 0.00 O ATOM 255 CB ILE A 14 0.481 -0.516 2.377 1.00 0.00 C ATOM 256 CG1 ILE A 14 -0.534 -0.111 1.306 1.00 0.00 C ATOM 257 CG2 ILE A 14 1.211 0.713 2.904 1.00 0.00 C ATOM 258 CD1 ILE A 14 -1.699 0.686 1.848 1.00 0.00 C ATOM 0 H ILE A 14 -0.152 -2.849 1.732 1.00 0.00 H new ATOM 0 HA ILE A 14 1.920 -1.134 0.897 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.051 -0.981 3.208 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.027 0.477 0.540 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.914 -1.009 0.819 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.487 1.424 3.301 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.899 0.416 3.695 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.770 1.179 2.093 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.378 0.938 1.033 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.230 0.093 2.593 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.330 1.602 2.310 1.00 0.00 H new ATOM 270 N ALA A 15 2.317 -2.699 3.767 1.00 0.00 N ATOM 271 CA ALA A 15 3.289 -3.037 4.800 1.00 0.00 C ATOM 272 C ALA A 15 4.311 -4.058 4.298 1.00 0.00 C ATOM 273 O ALA A 15 5.211 -4.458 5.036 1.00 0.00 O ATOM 274 CB ALA A 15 2.578 -3.567 6.036 1.00 0.00 C ATOM 0 H ALA A 15 1.434 -3.205 3.837 1.00 0.00 H new ATOM 0 HA ALA A 15 3.830 -2.127 5.060 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.314 -3.816 6.800 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.899 -2.805 6.420 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.010 -4.460 5.774 1.00 0.00 H new ATOM 280 N GLY A 16 4.167 -4.478 3.043 1.00 0.00 N ATOM 281 CA GLY A 16 5.087 -5.447 2.478 1.00 0.00 C ATOM 282 C GLY A 16 5.872 -4.897 1.301 1.00 0.00 C ATOM 283 O GLY A 16 6.855 -5.499 0.871 1.00 0.00 O ATOM 0 H GLY A 16 3.431 -4.165 2.410 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.782 -5.775 3.251 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.529 -6.327 2.157 1.00 0.00 H new ATOM 287 N TYR A 17 5.439 -3.752 0.776 1.00 0.00 N ATOM 288 CA TYR A 17 6.115 -3.132 -0.358 1.00 0.00 C ATOM 289 C TYR A 17 6.876 -1.885 0.079 1.00 0.00 C ATOM 290 O TYR A 17 7.987 -1.630 -0.386 1.00 0.00 O ATOM 291 CB TYR A 17 5.103 -2.776 -1.450 1.00 0.00 C ATOM 292 CG TYR A 17 5.085 -3.756 -2.601 1.00 0.00 C ATOM 293 CD1 TYR A 17 6.001 -3.654 -3.640 1.00 0.00 C ATOM 294 CD2 TYR A 17 4.153 -4.784 -2.649 1.00 0.00 C ATOM 295 CE1 TYR A 17 5.988 -4.548 -4.694 1.00 0.00 C ATOM 296 CE2 TYR A 17 4.133 -5.683 -3.699 1.00 0.00 C ATOM 297 CZ TYR A 17 5.053 -5.560 -4.718 1.00 0.00 C ATOM 298 OH TYR A 17 5.035 -6.452 -5.765 1.00 0.00 O ATOM 0 H TYR A 17 4.627 -3.238 1.117 1.00 0.00 H new ATOM 0 HA TYR A 17 6.832 -3.848 -0.760 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.107 -2.728 -1.009 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.330 -1.781 -1.834 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.736 -2.863 -3.624 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.431 -4.883 -1.852 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.707 -4.454 -5.495 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.401 -6.477 -3.721 1.00 0.00 H new ATOM 0 HH TYR A 17 4.315 -7.103 -5.628 1.00 0.00 H new ATOM 308 N ASN A 18 6.272 -1.113 0.974 1.00 0.00 N ATOM 309 CA ASN A 18 6.894 0.103 1.476 1.00 0.00 C ATOM 310 C ASN A 18 8.204 -0.212 2.189 1.00 0.00 C ATOM 311 O ASN A 18 9.115 0.614 2.228 1.00 0.00 O ATOM 312 CB ASN A 18 5.941 0.827 2.427 1.00 0.00 C ATOM 313 CG ASN A 18 4.894 1.639 1.690 1.00 0.00 C ATOM 314 OD1 ASN A 18 4.048 1.088 0.986 1.00 0.00 O ATOM 315 ND2 ASN A 18 4.947 2.956 1.849 1.00 0.00 N ATOM 0 H ASN A 18 5.351 -1.309 1.367 1.00 0.00 H new ATOM 0 HA ASN A 18 7.112 0.751 0.627 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.446 0.096 3.067 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.514 1.485 3.080 1.00 0.00 H new ATOM 0 HD21 ASN A 18 4.269 3.554 1.378 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.666 3.370 2.443 1.00 0.00 H new ATOM 322 N LEU A 19 8.292 -1.415 2.749 1.00 0.00 N ATOM 323 CA LEU A 19 9.492 -1.844 3.459 1.00 0.00 C ATOM 324 C LEU A 19 10.713 -1.820 2.539 1.00 0.00 C ATOM 325 O LEU A 19 11.851 -1.794 3.006 1.00 0.00 O ATOM 326 CB LEU A 19 9.298 -3.250 4.029 1.00 0.00 C ATOM 327 CG LEU A 19 8.643 -3.303 5.409 1.00 0.00 C ATOM 328 CD1 LEU A 19 7.961 -4.646 5.624 1.00 0.00 C ATOM 329 CD2 LEU A 19 9.674 -3.045 6.497 1.00 0.00 C ATOM 0 H LEU A 19 7.546 -2.110 2.725 1.00 0.00 H new ATOM 0 HA LEU A 19 9.665 -1.146 4.278 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.690 -3.827 3.332 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.270 -3.740 4.086 1.00 0.00 H new ATOM 0 HG LEU A 19 7.885 -2.522 5.462 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.500 -4.666 6.612 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.194 -4.791 4.863 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.699 -5.445 5.552 1.00 0.00 H new ATOM 0 HD21 LEU A 19 9.191 -3.086 7.473 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.455 -3.804 6.446 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.116 -2.059 6.353 1.00 0.00 H new ATOM 341 N TYR A 20 10.467 -1.830 1.232 1.00 0.00 N ATOM 342 CA TYR A 20 11.548 -1.807 0.252 1.00 0.00 C ATOM 343 C TYR A 20 11.361 -0.656 -0.731 1.00 0.00 C ATOM 344 O TYR A 20 12.248 0.180 -0.900 1.00 0.00 O ATOM 345 CB TYR A 20 11.607 -3.135 -0.504 1.00 0.00 C ATOM 346 CG TYR A 20 12.324 -4.231 0.252 1.00 0.00 C ATOM 347 CD1 TYR A 20 13.588 -4.017 0.787 1.00 0.00 C ATOM 348 CD2 TYR A 20 11.739 -5.478 0.429 1.00 0.00 C ATOM 349 CE1 TYR A 20 14.249 -5.017 1.478 1.00 0.00 C ATOM 350 CE2 TYR A 20 12.392 -6.481 1.119 1.00 0.00 C ATOM 351 CZ TYR A 20 13.646 -6.246 1.642 1.00 0.00 C ATOM 352 OH TYR A 20 14.299 -7.242 2.329 1.00 0.00 O ATOM 0 H TYR A 20 9.531 -1.854 0.828 1.00 0.00 H new ATOM 0 HA TYR A 20 12.488 -1.659 0.784 1.00 0.00 H new ATOM 0 HB2 TYR A 20 10.591 -3.463 -0.726 1.00 0.00 H new ATOM 0 HB3 TYR A 20 12.107 -2.977 -1.460 1.00 0.00 H new ATOM 0 HD1 TYR A 20 14.062 -3.055 0.662 1.00 0.00 H new ATOM 0 HD2 TYR A 20 10.757 -5.667 0.020 1.00 0.00 H new ATOM 0 HE1 TYR A 20 15.232 -4.836 1.887 1.00 0.00 H new ATOM 0 HE2 TYR A 20 11.922 -7.445 1.248 1.00 0.00 H new ATOM 0 HH TYR A 20 13.737 -8.044 2.355 1.00 0.00 H new ATOM 362 N ARG A 21 10.201 -0.626 -1.380 1.00 0.00 N ATOM 363 CA ARG A 21 9.893 0.413 -2.351 1.00 0.00 C ATOM 364 C ARG A 21 9.973 1.802 -1.725 1.00 0.00 C ATOM 365 O ARG A 21 10.358 2.769 -2.384 1.00 0.00 O ATOM 366 CB ARG A 21 8.498 0.186 -2.944 1.00 0.00 C ATOM 367 CG ARG A 21 8.521 -0.266 -4.395 1.00 0.00 C ATOM 368 CD ARG A 21 7.247 0.134 -5.123 1.00 0.00 C ATOM 369 NE ARG A 21 7.520 0.638 -6.467 1.00 0.00 N ATOM 370 CZ ARG A 21 7.952 1.870 -6.723 1.00 0.00 C ATOM 371 NH1 ARG A 21 8.160 2.728 -5.732 1.00 0.00 N ATOM 372 NH2 ARG A 21 8.176 2.247 -7.975 1.00 0.00 N ATOM 0 H ARG A 21 9.458 -1.313 -1.249 1.00 0.00 H new ATOM 0 HA ARG A 21 10.637 0.357 -3.146 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.976 -0.562 -2.347 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.925 1.110 -2.869 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.382 0.171 -4.900 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.642 -1.348 -4.438 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.581 -0.726 -5.187 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.726 0.899 -4.548 1.00 0.00 H new ATOM 0 HE ARG A 21 7.371 0.008 -7.255 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.989 2.444 -4.767 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.491 3.671 -5.935 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.017 1.592 -8.741 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.507 3.191 -8.172 1.00 0.00 H new ATOM 386 N ALA A 22 9.607 1.897 -0.451 1.00 0.00 N ATOM 387 CA ALA A 22 9.638 3.171 0.256 1.00 0.00 C ATOM 388 C ALA A 22 10.973 3.384 0.955 1.00 0.00 C ATOM 389 O ALA A 22 11.577 4.452 0.848 1.00 0.00 O ATOM 390 CB ALA A 22 8.497 3.245 1.259 1.00 0.00 C ATOM 0 H ALA A 22 9.286 1.109 0.111 1.00 0.00 H new ATOM 0 HA ALA A 22 9.515 3.966 -0.479 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.532 4.202 1.780 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.546 3.152 0.735 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.595 2.435 1.981 1.00 0.00 H new ATOM 396 N ILE A 23 11.432 2.366 1.674 1.00 0.00 N ATOM 397 CA ILE A 23 12.696 2.447 2.390 1.00 0.00 C ATOM 398 C ILE A 23 13.838 2.808 1.448 1.00 0.00 C ATOM 399 O ILE A 23 14.722 3.594 1.795 1.00 0.00 O ATOM 400 CB ILE A 23 13.025 1.123 3.109 1.00 0.00 C ATOM 401 CG1 ILE A 23 11.870 0.717 4.028 1.00 0.00 C ATOM 402 CG2 ILE A 23 14.320 1.249 3.903 1.00 0.00 C ATOM 403 CD1 ILE A 23 11.514 1.772 5.054 1.00 0.00 C ATOM 0 H ILE A 23 10.946 1.475 1.776 1.00 0.00 H new ATOM 0 HA ILE A 23 12.587 3.233 3.137 1.00 0.00 H new ATOM 0 HB ILE A 23 13.161 0.346 2.356 1.00 0.00 H new ATOM 0 HG12 ILE A 23 10.991 0.502 3.420 1.00 0.00 H new ATOM 0 HG13 ILE A 23 12.134 -0.206 4.544 1.00 0.00 H new ATOM 0 HG21 ILE A 23 14.534 0.304 4.403 1.00 0.00 H new ATOM 0 HG22 ILE A 23 15.139 1.496 3.227 1.00 0.00 H new ATOM 0 HG23 ILE A 23 14.215 2.038 4.648 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.688 1.416 5.670 1.00 0.00 H new ATOM 0 HD12 ILE A 23 12.379 1.971 5.687 1.00 0.00 H new ATOM 0 HD13 ILE A 23 11.218 2.689 4.545 1.00 0.00 H new ATOM 415 N LYS A 24 13.816 2.230 0.253 1.00 0.00 N ATOM 416 CA LYS A 24 14.845 2.488 -0.742 1.00 0.00 C ATOM 417 C LYS A 24 14.959 3.980 -1.037 1.00 0.00 C ATOM 418 O LYS A 24 16.051 4.492 -1.291 1.00 0.00 O ATOM 419 CB LYS A 24 14.543 1.721 -2.033 1.00 0.00 C ATOM 420 CG LYS A 24 13.296 2.208 -2.754 1.00 0.00 C ATOM 421 CD LYS A 24 13.091 1.475 -4.070 1.00 0.00 C ATOM 422 CE LYS A 24 13.739 2.215 -5.228 1.00 0.00 C ATOM 423 NZ LYS A 24 12.946 2.092 -6.481 1.00 0.00 N ATOM 0 H LYS A 24 13.093 1.577 -0.050 1.00 0.00 H new ATOM 0 HA LYS A 24 15.797 2.144 -0.338 1.00 0.00 H new ATOM 0 HB2 LYS A 24 15.397 1.806 -2.705 1.00 0.00 H new ATOM 0 HB3 LYS A 24 14.427 0.663 -1.798 1.00 0.00 H new ATOM 0 HG2 LYS A 24 12.425 2.062 -2.115 1.00 0.00 H new ATOM 0 HG3 LYS A 24 13.378 3.279 -2.942 1.00 0.00 H new ATOM 0 HD2 LYS A 24 13.511 0.472 -3.998 1.00 0.00 H new ATOM 0 HD3 LYS A 24 12.024 1.361 -4.262 1.00 0.00 H new ATOM 0 HE2 LYS A 24 13.848 3.268 -4.970 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.742 1.822 -5.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.423 2.611 -7.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 12.863 1.089 -6.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.997 2.490 -6.332 1.00 0.00 H new ATOM 437 N LYS A 25 13.825 4.673 -1.001 1.00 0.00 N ATOM 438 CA LYS A 25 13.798 6.107 -1.263 1.00 0.00 C ATOM 439 C LYS A 25 13.744 6.898 0.040 1.00 0.00 C ATOM 440 O LYS A 25 13.134 7.966 0.105 1.00 0.00 O ATOM 441 CB LYS A 25 12.597 6.463 -2.141 1.00 0.00 C ATOM 442 CG LYS A 25 12.790 6.111 -3.606 1.00 0.00 C ATOM 443 CD LYS A 25 11.674 6.676 -4.469 1.00 0.00 C ATOM 444 CE LYS A 25 12.108 7.947 -5.182 1.00 0.00 C ATOM 445 NZ LYS A 25 12.644 7.664 -6.542 1.00 0.00 N ATOM 0 H LYS A 25 12.914 4.265 -0.793 1.00 0.00 H new ATOM 0 HA LYS A 25 14.715 6.373 -1.789 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.715 5.944 -1.764 1.00 0.00 H new ATOM 0 HB3 LYS A 25 12.399 7.531 -2.056 1.00 0.00 H new ATOM 0 HG2 LYS A 25 13.749 6.498 -3.951 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.825 5.027 -3.719 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.369 5.931 -5.204 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.803 6.886 -3.848 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.260 8.627 -5.260 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.870 8.454 -4.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.929 8.556 -6.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 13.469 7.035 -6.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.909 7.203 -7.116 1.00 0.00 H new ATOM 459 N LYS A 26 14.387 6.367 1.075 1.00 0.00 N ATOM 460 CA LYS A 26 14.413 7.024 2.377 1.00 0.00 C ATOM 461 C LYS A 26 13.004 7.176 2.939 1.00 0.00 C ATOM 462 O LYS A 26 12.876 7.568 4.119 1.00 0.00 O ATOM 463 CB LYS A 26 15.081 8.396 2.266 1.00 0.00 C ATOM 464 CG LYS A 26 16.558 8.325 1.910 1.00 0.00 C ATOM 465 CD LYS A 26 16.911 9.291 0.791 1.00 0.00 C ATOM 466 CE LYS A 26 16.741 8.646 -0.576 1.00 0.00 C ATOM 467 NZ LYS A 26 17.801 9.074 -1.529 1.00 0.00 N ATOM 468 OXT LYS A 26 12.038 6.904 2.196 1.00 0.00 O ATOM 0 H LYS A 26 14.897 5.484 1.038 1.00 0.00 H new ATOM 0 HA LYS A 26 14.991 6.400 3.059 1.00 0.00 H new ATOM 0 HB2 LYS A 26 14.561 8.984 1.510 1.00 0.00 H new ATOM 0 HB3 LYS A 26 14.969 8.924 3.213 1.00 0.00 H new ATOM 0 HG2 LYS A 26 17.157 8.554 2.792 1.00 0.00 H new ATOM 0 HG3 LYS A 26 16.812 7.309 1.608 1.00 0.00 H new ATOM 0 HD2 LYS A 26 16.277 10.175 0.859 1.00 0.00 H new ATOM 0 HD3 LYS A 26 17.941 9.627 0.910 1.00 0.00 H new ATOM 0 HE2 LYS A 26 16.764 7.561 -0.471 1.00 0.00 H new ATOM 0 HE3 LYS A 26 15.763 8.906 -0.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 17.649 8.612 -2.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 17.763 10.106 -1.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 18.733 8.803 -1.156 1.00 0.00 H new TER 482 LYS A 26