USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 370 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+ -179:sc= -0.0613 (180deg=-0.0623) USER MOD Single : A 3 GLN : amide:sc= -0.163 K(o=-0.16,f=-0.95) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -145:sc= -0.842 (180deg=-2.6!) USER MOD Single : A 19 LYS NZ :NH3+ -169:sc= -0.0141 (180deg=-0.158) USER MOD Single : A 24 LYS NZ :NH3+ -164:sc= -0.0407 (180deg=-0.267) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 31 CYS SG : rot 31:sc= -0.0139 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.735 X(o=-0.73,f=-0.31) USER MOD Single : A 40 CYS SG : rot 26:sc= 0.0935 USER MOD Single : A 41 HIS :FLIP no HD1:sc= -3.99! C(o=-4.8!,f=-4!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.789 -28.099 11.458 1.00 0.00 N ATOM 2 CA ARG A 1 15.229 -28.311 11.734 1.00 0.00 C ATOM 3 C ARG A 1 15.755 -29.563 11.031 1.00 0.00 C ATOM 4 O ARG A 1 16.860 -29.556 10.491 1.00 0.00 O ATOM 5 CB ARG A 1 15.479 -28.409 13.244 1.00 0.00 C ATOM 6 CG ARG A 1 14.616 -29.443 13.950 1.00 0.00 C ATOM 7 CD ARG A 1 15.044 -29.635 15.396 1.00 0.00 C ATOM 8 NE ARG A 1 16.421 -30.118 15.503 1.00 0.00 N ATOM 9 CZ ARG A 1 16.980 -30.547 16.636 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.285 -30.546 17.769 1.00 0.00 N ATOM 11 NH2 ARG A 1 18.237 -30.971 16.633 1.00 0.00 N ATOM 0 H1 ARG A 1 13.468 -27.233 11.935 1.00 0.00 H new ATOM 0 H2 ARG A 1 13.642 -28.004 10.433 1.00 0.00 H new ATOM 0 H3 ARG A 1 13.244 -28.911 11.812 1.00 0.00 H new ATOM 0 HA ARG A 1 15.770 -27.451 11.340 1.00 0.00 H new ATOM 0 HB2 ARG A 1 16.528 -28.651 13.413 1.00 0.00 H new ATOM 0 HB3 ARG A 1 15.300 -27.433 13.695 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.572 -29.130 13.917 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.681 -30.394 13.421 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.949 -28.690 15.930 1.00 0.00 H new ATOM 0 HD3 ARG A 1 14.373 -30.344 15.881 1.00 0.00 H new ATOM 0 HE ARG A 1 16.990 -30.127 14.657 1.00 0.00 H new ATOM 0 HH11 ARG A 1 15.320 -30.216 17.775 1.00 0.00 H new ATOM 0 HH12 ARG A 1 16.717 -30.875 18.633 1.00 0.00 H new ATOM 0 HH21 ARG A 1 18.774 -30.969 15.766 1.00 0.00 H new ATOM 0 HH22 ARG A 1 18.667 -31.299 17.498 1.00 0.00 H new ATOM 27 N VAL A 2 14.969 -30.634 11.035 1.00 0.00 N ATOM 28 CA VAL A 2 15.382 -31.885 10.407 1.00 0.00 C ATOM 29 C VAL A 2 14.613 -32.125 9.110 1.00 0.00 C ATOM 30 O VAL A 2 15.198 -32.487 8.086 1.00 0.00 O ATOM 31 CB VAL A 2 15.174 -33.092 11.352 1.00 0.00 C ATOM 32 CG1 VAL A 2 15.531 -34.399 10.659 1.00 0.00 C ATOM 33 CG2 VAL A 2 15.996 -32.927 12.620 1.00 0.00 C ATOM 0 H VAL A 2 14.044 -30.662 11.465 1.00 0.00 H new ATOM 0 HA VAL A 2 16.445 -31.792 10.186 1.00 0.00 H new ATOM 0 HB VAL A 2 14.118 -33.127 11.621 1.00 0.00 H new ATOM 0 HG11 VAL A 2 15.375 -35.230 11.347 1.00 0.00 H new ATOM 0 HG12 VAL A 2 14.898 -34.531 9.782 1.00 0.00 H new ATOM 0 HG13 VAL A 2 16.576 -34.374 10.351 1.00 0.00 H new ATOM 0 HG21 VAL A 2 15.836 -33.786 13.272 1.00 0.00 H new ATOM 0 HG22 VAL A 2 17.053 -32.859 12.362 1.00 0.00 H new ATOM 0 HG23 VAL A 2 15.689 -32.018 13.137 1.00 0.00 H new ATOM 43 N GLN A 3 13.304 -31.919 9.156 1.00 0.00 N ATOM 44 CA GLN A 3 12.462 -32.136 7.990 1.00 0.00 C ATOM 45 C GLN A 3 12.309 -30.841 7.200 1.00 0.00 C ATOM 46 O GLN A 3 11.746 -29.861 7.695 1.00 0.00 O ATOM 47 CB GLN A 3 11.099 -32.681 8.415 1.00 0.00 C ATOM 48 CG GLN A 3 11.182 -34.009 9.153 1.00 0.00 C ATOM 49 CD GLN A 3 11.899 -35.078 8.352 1.00 0.00 C ATOM 50 OE1 GLN A 3 11.872 -35.075 7.121 1.00 0.00 O ATOM 51 NE2 GLN A 3 12.543 -36.003 9.044 1.00 0.00 N ATOM 0 H GLN A 3 12.804 -31.603 9.987 1.00 0.00 H new ATOM 0 HA GLN A 3 12.937 -32.874 7.344 1.00 0.00 H new ATOM 0 HB2 GLN A 3 10.607 -31.949 9.055 1.00 0.00 H new ATOM 0 HB3 GLN A 3 10.473 -32.804 7.531 1.00 0.00 H new ATOM 0 HG2 GLN A 3 11.700 -33.862 10.101 1.00 0.00 H new ATOM 0 HG3 GLN A 3 10.175 -34.352 9.390 1.00 0.00 H new ATOM 0 HE21 GLN A 3 12.542 -35.971 10.063 1.00 0.00 H new ATOM 0 HE22 GLN A 3 13.041 -36.749 8.558 1.00 0.00 H new ATOM 60 N GLY A 4 12.789 -30.865 5.961 1.00 0.00 N ATOM 61 CA GLY A 4 12.919 -29.658 5.163 1.00 0.00 C ATOM 62 C GLY A 4 11.602 -29.002 4.779 1.00 0.00 C ATOM 63 O GLY A 4 11.602 -27.892 4.248 1.00 0.00 O ATOM 0 H GLY A 4 13.096 -31.715 5.488 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.520 -28.937 5.716 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.468 -29.899 4.253 1.00 0.00 H new ATOM 67 N ARG A 5 10.479 -29.662 5.037 1.00 0.00 N ATOM 68 CA ARG A 5 9.181 -29.073 4.724 1.00 0.00 C ATOM 69 C ARG A 5 8.831 -27.976 5.735 1.00 0.00 C ATOM 70 O ARG A 5 7.825 -27.287 5.598 1.00 0.00 O ATOM 71 CB ARG A 5 8.076 -30.143 4.673 1.00 0.00 C ATOM 72 CG ARG A 5 7.391 -30.436 6.002 1.00 0.00 C ATOM 73 CD ARG A 5 8.346 -30.992 7.044 1.00 0.00 C ATOM 74 NE ARG A 5 7.650 -31.345 8.278 1.00 0.00 N ATOM 75 CZ ARG A 5 8.049 -30.990 9.498 1.00 0.00 C ATOM 76 NH1 ARG A 5 9.155 -30.276 9.668 1.00 0.00 N ATOM 77 NH2 ARG A 5 7.341 -31.360 10.555 1.00 0.00 N ATOM 0 H ARG A 5 10.439 -30.591 5.456 1.00 0.00 H new ATOM 0 HA ARG A 5 9.248 -28.622 3.734 1.00 0.00 H new ATOM 0 HB2 ARG A 5 7.319 -29.826 3.955 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.507 -31.069 4.293 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.938 -29.520 6.382 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.582 -31.148 5.840 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.848 -31.873 6.644 1.00 0.00 H new ATOM 0 HD3 ARG A 5 9.119 -30.255 7.260 1.00 0.00 H new ATOM 0 HE ARG A 5 6.799 -31.902 8.200 1.00 0.00 H new ATOM 0 HH11 ARG A 5 9.709 -29.993 8.859 1.00 0.00 H new ATOM 0 HH12 ARG A 5 9.451 -30.010 10.607 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.494 -31.915 10.433 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.643 -31.090 11.491 1.00 0.00 H new ATOM 91 N TRP A 6 9.678 -27.820 6.747 1.00 0.00 N ATOM 92 CA TRP A 6 9.491 -26.782 7.753 1.00 0.00 C ATOM 93 C TRP A 6 10.040 -25.455 7.235 1.00 0.00 C ATOM 94 O TRP A 6 9.759 -24.391 7.782 1.00 0.00 O ATOM 95 CB TRP A 6 10.202 -27.180 9.053 1.00 0.00 C ATOM 96 CG TRP A 6 9.836 -26.327 10.231 1.00 0.00 C ATOM 97 CD1 TRP A 6 10.535 -25.263 10.728 1.00 0.00 C ATOM 98 CD2 TRP A 6 8.678 -26.469 11.060 1.00 0.00 C ATOM 99 NE1 TRP A 6 9.879 -24.735 11.814 1.00 0.00 N ATOM 100 CE2 TRP A 6 8.737 -25.459 12.038 1.00 0.00 C ATOM 101 CE3 TRP A 6 7.595 -27.353 11.070 1.00 0.00 C ATOM 102 CZ2 TRP A 6 7.755 -25.310 13.014 1.00 0.00 C ATOM 103 CZ3 TRP A 6 6.622 -27.204 12.039 1.00 0.00 C ATOM 104 CH2 TRP A 6 6.708 -26.188 13.000 1.00 0.00 C ATOM 0 H TRP A 6 10.503 -28.402 6.892 1.00 0.00 H new ATOM 0 HA TRP A 6 8.426 -26.667 7.957 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.965 -28.219 9.282 1.00 0.00 H new ATOM 0 HB3 TRP A 6 11.280 -27.125 8.898 1.00 0.00 H new ATOM 0 HD1 TRP A 6 11.466 -24.892 10.326 1.00 0.00 H new ATOM 0 HE1 TRP A 6 10.191 -23.935 12.364 1.00 0.00 H new ATOM 0 HE3 TRP A 6 7.520 -28.139 10.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.819 -24.528 13.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 5.781 -27.882 12.056 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.931 -26.097 13.745 1.00 0.00 H new ATOM 115 N LYS A 7 10.800 -25.530 6.148 1.00 0.00 N ATOM 116 CA LYS A 7 11.473 -24.364 5.588 1.00 0.00 C ATOM 117 C LYS A 7 10.550 -23.571 4.662 1.00 0.00 C ATOM 118 O LYS A 7 11.010 -22.826 3.795 1.00 0.00 O ATOM 119 CB LYS A 7 12.737 -24.791 4.846 1.00 0.00 C ATOM 120 CG LYS A 7 13.742 -25.509 5.735 1.00 0.00 C ATOM 121 CD LYS A 7 15.031 -25.837 4.995 1.00 0.00 C ATOM 122 CE LYS A 7 15.769 -24.578 4.566 1.00 0.00 C ATOM 123 NZ LYS A 7 17.098 -24.887 3.980 1.00 0.00 N ATOM 0 H LYS A 7 10.966 -26.395 5.633 1.00 0.00 H new ATOM 0 HA LYS A 7 11.750 -23.709 6.414 1.00 0.00 H new ATOM 0 HB2 LYS A 7 12.461 -25.445 4.019 1.00 0.00 H new ATOM 0 HB3 LYS A 7 13.210 -23.910 4.412 1.00 0.00 H new ATOM 0 HG2 LYS A 7 13.970 -24.886 6.600 1.00 0.00 H new ATOM 0 HG3 LYS A 7 13.298 -26.430 6.113 1.00 0.00 H new ATOM 0 HD2 LYS A 7 15.677 -26.437 5.637 1.00 0.00 H new ATOM 0 HD3 LYS A 7 14.803 -26.442 4.118 1.00 0.00 H new ATOM 0 HE2 LYS A 7 15.168 -24.036 3.836 1.00 0.00 H new ATOM 0 HE3 LYS A 7 15.896 -23.921 5.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 17.568 -24.003 3.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 17.681 -25.382 4.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 16.976 -25.493 3.144 1.00 0.00 H new ATOM 137 N VAL A 8 9.246 -23.741 4.853 1.00 0.00 N ATOM 138 CA VAL A 8 8.234 -23.032 4.069 1.00 0.00 C ATOM 139 C VAL A 8 8.428 -21.514 4.125 1.00 0.00 C ATOM 140 O VAL A 8 7.993 -20.795 3.227 1.00 0.00 O ATOM 141 CB VAL A 8 6.803 -23.375 4.541 1.00 0.00 C ATOM 142 CG1 VAL A 8 6.444 -24.806 4.177 1.00 0.00 C ATOM 143 CG2 VAL A 8 6.656 -23.154 6.039 1.00 0.00 C ATOM 0 H VAL A 8 8.859 -24.373 5.554 1.00 0.00 H new ATOM 0 HA VAL A 8 8.360 -23.366 3.039 1.00 0.00 H new ATOM 0 HB VAL A 8 6.112 -22.706 4.029 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.433 -25.026 4.519 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.497 -24.930 3.095 1.00 0.00 H new ATOM 0 HG13 VAL A 8 7.145 -25.490 4.655 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.640 -23.403 6.345 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.362 -23.791 6.572 1.00 0.00 H new ATOM 0 HG23 VAL A 8 6.861 -22.110 6.275 1.00 0.00 H new ATOM 153 N ARG A 9 9.097 -21.038 5.173 1.00 0.00 N ATOM 154 CA ARG A 9 9.408 -19.617 5.317 1.00 0.00 C ATOM 155 C ARG A 9 10.263 -19.114 4.152 1.00 0.00 C ATOM 156 O ARG A 9 10.251 -17.928 3.825 1.00 0.00 O ATOM 157 CB ARG A 9 10.137 -19.365 6.640 1.00 0.00 C ATOM 158 CG ARG A 9 11.451 -20.123 6.766 1.00 0.00 C ATOM 159 CD ARG A 9 12.120 -19.875 8.108 1.00 0.00 C ATOM 160 NE ARG A 9 11.341 -20.408 9.224 1.00 0.00 N ATOM 161 CZ ARG A 9 11.821 -20.555 10.456 1.00 0.00 C ATOM 162 NH1 ARG A 9 13.079 -20.225 10.727 1.00 0.00 N ATOM 163 NH2 ARG A 9 11.044 -21.035 11.417 1.00 0.00 N ATOM 0 H ARG A 9 9.436 -21.619 5.939 1.00 0.00 H new ATOM 0 HA ARG A 9 8.466 -19.068 5.312 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.332 -18.297 6.740 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.483 -19.648 7.465 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.268 -21.190 6.643 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.123 -19.820 5.963 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.110 -20.332 8.108 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.264 -18.804 8.247 1.00 0.00 H new ATOM 0 HE ARG A 9 10.375 -20.683 9.048 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.680 -19.858 9.989 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.444 -20.339 11.673 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.078 -21.292 11.212 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.412 -21.148 12.362 1.00 0.00 H new ATOM 177 N ALA A 10 11.007 -20.023 3.530 1.00 0.00 N ATOM 178 CA ALA A 10 11.844 -19.676 2.392 1.00 0.00 C ATOM 179 C ALA A 10 11.098 -19.917 1.084 1.00 0.00 C ATOM 180 O ALA A 10 11.444 -19.352 0.046 1.00 0.00 O ATOM 181 CB ALA A 10 13.136 -20.478 2.420 1.00 0.00 C ATOM 0 H ALA A 10 11.046 -21.007 3.797 1.00 0.00 H new ATOM 0 HA ALA A 10 12.091 -18.616 2.457 1.00 0.00 H new ATOM 0 HB1 ALA A 10 13.751 -20.207 1.562 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.679 -20.260 3.339 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.905 -21.542 2.379 1.00 0.00 H new ATOM 187 N SER A 11 10.068 -20.750 1.147 1.00 0.00 N ATOM 188 CA SER A 11 9.277 -21.083 -0.028 1.00 0.00 C ATOM 189 C SER A 11 8.238 -19.998 -0.297 1.00 0.00 C ATOM 190 O SER A 11 8.137 -19.485 -1.411 1.00 0.00 O ATOM 191 CB SER A 11 8.593 -22.443 0.167 1.00 0.00 C ATOM 192 OG SER A 11 7.890 -22.844 -0.999 1.00 0.00 O ATOM 0 H SER A 11 9.760 -21.209 2.004 1.00 0.00 H new ATOM 0 HA SER A 11 9.940 -21.144 -0.891 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.341 -23.195 0.419 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.902 -22.387 1.008 1.00 0.00 H new ATOM 0 HG SER A 11 7.467 -23.714 -0.843 1.00 0.00 H new ATOM 198 N PHE A 12 7.491 -19.627 0.738 1.00 0.00 N ATOM 199 CA PHE A 12 6.461 -18.599 0.611 1.00 0.00 C ATOM 200 C PHE A 12 7.079 -17.207 0.596 1.00 0.00 C ATOM 201 O PHE A 12 6.374 -16.204 0.517 1.00 0.00 O ATOM 202 CB PHE A 12 5.445 -18.702 1.751 1.00 0.00 C ATOM 203 CG PHE A 12 4.550 -19.908 1.661 1.00 0.00 C ATOM 204 CD1 PHE A 12 3.334 -19.833 1.003 1.00 0.00 C ATOM 205 CD2 PHE A 12 4.923 -21.109 2.238 1.00 0.00 C ATOM 206 CE1 PHE A 12 2.507 -20.936 0.921 1.00 0.00 C ATOM 207 CE2 PHE A 12 4.099 -22.216 2.158 1.00 0.00 C ATOM 208 CZ PHE A 12 2.889 -22.129 1.500 1.00 0.00 C ATOM 0 H PHE A 12 7.579 -20.022 1.674 1.00 0.00 H new ATOM 0 HA PHE A 12 5.946 -18.764 -0.336 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.980 -18.728 2.700 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.828 -17.803 1.758 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.029 -18.902 0.549 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.868 -21.182 2.756 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.562 -20.865 0.404 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.402 -23.149 2.610 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.243 -22.992 1.438 1.00 0.00 H new ATOM 218 N PHE A 13 8.402 -17.160 0.660 1.00 0.00 N ATOM 219 CA PHE A 13 9.129 -15.900 0.656 1.00 0.00 C ATOM 220 C PHE A 13 8.868 -15.130 -0.637 1.00 0.00 C ATOM 221 O PHE A 13 8.813 -13.903 -0.637 1.00 0.00 O ATOM 222 CB PHE A 13 10.625 -16.164 0.838 1.00 0.00 C ATOM 223 CG PHE A 13 11.456 -14.920 0.946 1.00 0.00 C ATOM 224 CD1 PHE A 13 11.418 -14.144 2.092 1.00 0.00 C ATOM 225 CD2 PHE A 13 12.282 -14.532 -0.097 1.00 0.00 C ATOM 226 CE1 PHE A 13 12.188 -13.004 2.198 1.00 0.00 C ATOM 227 CE2 PHE A 13 13.054 -13.391 0.004 1.00 0.00 C ATOM 228 CZ PHE A 13 13.006 -12.626 1.152 1.00 0.00 C ATOM 0 H PHE A 13 8.997 -17.987 0.716 1.00 0.00 H new ATOM 0 HA PHE A 13 8.777 -15.288 1.486 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.771 -16.765 1.736 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.984 -16.756 -0.004 1.00 0.00 H new ATOM 0 HD1 PHE A 13 10.778 -14.434 2.912 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.322 -15.127 -0.997 1.00 0.00 H new ATOM 0 HE1 PHE A 13 12.151 -12.408 3.098 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.695 -13.098 -0.815 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.608 -11.733 1.232 1.00 0.00 H new ATOM 238 N LYS A 14 8.687 -15.864 -1.732 1.00 0.00 N ATOM 239 CA LYS A 14 8.359 -15.254 -3.018 1.00 0.00 C ATOM 240 C LYS A 14 6.983 -14.586 -2.964 1.00 0.00 C ATOM 241 O LYS A 14 6.770 -13.528 -3.553 1.00 0.00 O ATOM 242 CB LYS A 14 8.390 -16.305 -4.135 1.00 0.00 C ATOM 243 CG LYS A 14 7.439 -17.474 -3.909 1.00 0.00 C ATOM 244 CD LYS A 14 7.383 -18.415 -5.105 1.00 0.00 C ATOM 245 CE LYS A 14 8.539 -19.410 -5.126 1.00 0.00 C ATOM 246 NZ LYS A 14 9.851 -18.768 -5.405 1.00 0.00 N ATOM 0 H LYS A 14 8.762 -16.881 -1.755 1.00 0.00 H new ATOM 0 HA LYS A 14 9.108 -14.491 -3.233 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.140 -15.824 -5.080 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.406 -16.689 -4.231 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.755 -18.031 -3.027 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.439 -17.091 -3.704 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.440 -18.961 -5.089 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.397 -17.829 -6.024 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.588 -19.922 -4.165 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.344 -20.170 -5.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.440 -19.413 -5.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.700 -17.885 -5.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.332 -18.556 -4.507 1.00 0.00 H new ATOM 260 N GLU A 15 6.064 -15.205 -2.231 1.00 0.00 N ATOM 261 CA GLU A 15 4.706 -14.695 -2.100 1.00 0.00 C ATOM 262 C GLU A 15 4.705 -13.474 -1.183 1.00 0.00 C ATOM 263 O GLU A 15 3.894 -12.558 -1.330 1.00 0.00 O ATOM 264 CB GLU A 15 3.797 -15.791 -1.533 1.00 0.00 C ATOM 265 CG GLU A 15 2.313 -15.493 -1.658 1.00 0.00 C ATOM 266 CD GLU A 15 1.853 -15.427 -3.099 1.00 0.00 C ATOM 267 OE1 GLU A 15 1.628 -14.313 -3.607 1.00 0.00 O ATOM 268 OE2 GLU A 15 1.711 -16.495 -3.734 1.00 0.00 O ATOM 0 H GLU A 15 6.238 -16.067 -1.715 1.00 0.00 H new ATOM 0 HA GLU A 15 4.329 -14.400 -3.079 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.013 -16.728 -2.046 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.039 -15.940 -0.481 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.746 -16.263 -1.134 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.094 -14.545 -1.166 1.00 0.00 H new ATOM 275 N ALA A 16 5.647 -13.467 -0.251 1.00 0.00 N ATOM 276 CA ALA A 16 5.797 -12.376 0.695 1.00 0.00 C ATOM 277 C ALA A 16 6.661 -11.259 0.114 1.00 0.00 C ATOM 278 O ALA A 16 6.937 -10.263 0.784 1.00 0.00 O ATOM 279 CB ALA A 16 6.399 -12.896 1.993 1.00 0.00 C ATOM 0 H ALA A 16 6.327 -14.218 -0.131 1.00 0.00 H new ATOM 0 HA ALA A 16 4.811 -11.960 0.901 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.509 -12.073 2.699 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.743 -13.655 2.420 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.377 -13.334 1.791 1.00 0.00 H new ATOM 285 N ALA A 17 7.078 -11.423 -1.137 1.00 0.00 N ATOM 286 CA ALA A 17 7.923 -10.437 -1.797 1.00 0.00 C ATOM 287 C ALA A 17 7.085 -9.450 -2.605 1.00 0.00 C ATOM 288 O ALA A 17 7.614 -8.661 -3.389 1.00 0.00 O ATOM 289 CB ALA A 17 8.943 -11.126 -2.692 1.00 0.00 C ATOM 0 H ALA A 17 6.844 -12.231 -1.714 1.00 0.00 H new ATOM 0 HA ALA A 17 8.455 -9.878 -1.027 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.567 -10.375 -3.178 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.570 -11.784 -2.090 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.424 -11.713 -3.450 1.00 0.00 H new ATOM 295 N ALA A 18 5.775 -9.484 -2.388 1.00 0.00 N ATOM 296 CA ALA A 18 4.852 -8.592 -3.081 1.00 0.00 C ATOM 297 C ALA A 18 4.833 -7.208 -2.434 1.00 0.00 C ATOM 298 O ALA A 18 3.975 -6.378 -2.734 1.00 0.00 O ATOM 299 CB ALA A 18 3.454 -9.192 -3.092 1.00 0.00 C ATOM 0 H ALA A 18 5.326 -10.124 -1.733 1.00 0.00 H new ATOM 0 HA ALA A 18 5.196 -8.477 -4.109 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.773 -8.518 -3.612 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.475 -10.154 -3.605 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.111 -9.335 -2.067 1.00 0.00 H new ATOM 305 N LYS A 19 5.802 -6.967 -1.559 1.00 0.00 N ATOM 306 CA LYS A 19 5.899 -5.712 -0.824 1.00 0.00 C ATOM 307 C LYS A 19 6.123 -4.534 -1.770 1.00 0.00 C ATOM 308 O LYS A 19 5.732 -3.405 -1.475 1.00 0.00 O ATOM 309 CB LYS A 19 7.041 -5.797 0.194 1.00 0.00 C ATOM 310 CG LYS A 19 7.175 -4.570 1.082 1.00 0.00 C ATOM 311 CD LYS A 19 8.335 -4.713 2.055 1.00 0.00 C ATOM 312 CE LYS A 19 8.465 -3.497 2.958 1.00 0.00 C ATOM 313 NZ LYS A 19 8.769 -2.261 2.192 1.00 0.00 N ATOM 0 H LYS A 19 6.541 -7.635 -1.339 1.00 0.00 H new ATOM 0 HA LYS A 19 4.958 -5.546 -0.300 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.887 -6.673 0.824 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.979 -5.950 -0.340 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.325 -3.686 0.463 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.249 -4.418 1.637 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.191 -5.605 2.665 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.262 -4.854 1.498 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.538 -3.359 3.515 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.253 -3.672 3.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.032 -1.500 2.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.558 -2.442 1.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.930 -1.974 1.649 1.00 0.00 H new ATOM 327 N GLU A 20 6.735 -4.802 -2.917 1.00 0.00 N ATOM 328 CA GLU A 20 7.035 -3.751 -3.883 1.00 0.00 C ATOM 329 C GLU A 20 5.757 -3.202 -4.512 1.00 0.00 C ATOM 330 O GLU A 20 5.717 -2.056 -4.960 1.00 0.00 O ATOM 331 CB GLU A 20 7.970 -4.274 -4.974 1.00 0.00 C ATOM 332 CG GLU A 20 7.374 -5.392 -5.814 1.00 0.00 C ATOM 333 CD GLU A 20 8.289 -5.815 -6.942 1.00 0.00 C ATOM 334 OE1 GLU A 20 8.292 -5.141 -7.993 1.00 0.00 O ATOM 335 OE2 GLU A 20 9.010 -6.821 -6.785 1.00 0.00 O ATOM 0 H GLU A 20 7.033 -5.735 -3.201 1.00 0.00 H new ATOM 0 HA GLU A 20 7.532 -2.941 -3.349 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.245 -3.448 -5.630 1.00 0.00 H new ATOM 0 HB3 GLU A 20 8.889 -4.632 -4.510 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.167 -6.251 -5.176 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.420 -5.064 -6.227 1.00 0.00 H new ATOM 342 N ALA A 21 4.708 -4.016 -4.521 1.00 0.00 N ATOM 343 CA ALA A 21 3.450 -3.637 -5.143 1.00 0.00 C ATOM 344 C ALA A 21 2.638 -2.725 -4.235 1.00 0.00 C ATOM 345 O ALA A 21 1.598 -2.210 -4.633 1.00 0.00 O ATOM 346 CB ALA A 21 2.648 -4.877 -5.505 1.00 0.00 C ATOM 0 H ALA A 21 4.706 -4.946 -4.102 1.00 0.00 H new ATOM 0 HA ALA A 21 3.677 -3.084 -6.055 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.708 -4.580 -5.970 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.220 -5.490 -6.202 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.440 -5.452 -4.603 1.00 0.00 H new ATOM 352 N ALA A 22 3.135 -2.506 -3.020 1.00 0.00 N ATOM 353 CA ALA A 22 2.442 -1.684 -2.030 1.00 0.00 C ATOM 354 C ALA A 22 2.227 -0.257 -2.527 1.00 0.00 C ATOM 355 O ALA A 22 1.362 0.459 -2.025 1.00 0.00 O ATOM 356 CB ALA A 22 3.212 -1.670 -0.720 1.00 0.00 C ATOM 0 H ALA A 22 4.022 -2.890 -2.695 1.00 0.00 H new ATOM 0 HA ALA A 22 1.461 -2.130 -1.865 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.683 -1.054 0.007 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.299 -2.687 -0.338 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.208 -1.259 -0.888 1.00 0.00 H new ATOM 362 N ALA A 23 3.006 0.146 -3.522 1.00 0.00 N ATOM 363 CA ALA A 23 2.915 1.489 -4.068 1.00 0.00 C ATOM 364 C ALA A 23 1.607 1.708 -4.828 1.00 0.00 C ATOM 365 O ALA A 23 1.060 2.811 -4.823 1.00 0.00 O ATOM 366 CB ALA A 23 4.104 1.764 -4.971 1.00 0.00 C ATOM 0 H ALA A 23 3.710 -0.442 -3.967 1.00 0.00 H new ATOM 0 HA ALA A 23 2.927 2.189 -3.233 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.028 2.773 -5.376 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.026 1.672 -4.397 1.00 0.00 H new ATOM 0 HB3 ALA A 23 4.113 1.044 -5.790 1.00 0.00 H new ATOM 372 N LYS A 24 1.103 0.661 -5.476 1.00 0.00 N ATOM 373 CA LYS A 24 -0.108 0.780 -6.282 1.00 0.00 C ATOM 374 C LYS A 24 -0.823 -0.561 -6.422 1.00 0.00 C ATOM 375 O LYS A 24 -2.018 -0.667 -6.136 1.00 0.00 O ATOM 376 CB LYS A 24 0.228 1.330 -7.670 1.00 0.00 C ATOM 377 CG LYS A 24 -0.978 1.461 -8.581 1.00 0.00 C ATOM 378 CD LYS A 24 -0.578 1.875 -9.986 1.00 0.00 C ATOM 379 CE LYS A 24 -1.786 1.953 -10.905 1.00 0.00 C ATOM 380 NZ LYS A 24 -2.466 0.639 -11.046 1.00 0.00 N ATOM 0 H LYS A 24 1.511 -0.274 -5.459 1.00 0.00 H new ATOM 0 HA LYS A 24 -0.776 1.471 -5.768 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.697 2.308 -7.560 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.961 0.676 -8.143 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.510 0.510 -8.619 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.668 2.196 -8.168 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.080 2.844 -9.954 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.141 1.160 -10.387 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.492 2.686 -10.514 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.472 2.305 -11.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.101 0.663 -11.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.754 -0.108 -11.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.019 0.441 -10.188 1.00 0.00 H new ATOM 394 N GLY A 25 -0.089 -1.587 -6.844 1.00 0.00 N ATOM 395 CA GLY A 25 -0.691 -2.886 -7.118 1.00 0.00 C ATOM 396 C GLY A 25 -0.947 -3.699 -5.862 1.00 0.00 C ATOM 397 O GLY A 25 -0.854 -4.926 -5.872 1.00 0.00 O ATOM 0 H GLY A 25 0.918 -1.544 -7.003 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.633 -2.739 -7.647 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.037 -3.450 -7.782 1.00 0.00 H new ATOM 401 N PHE A 26 -1.265 -3.008 -4.784 1.00 0.00 N ATOM 402 CA PHE A 26 -1.562 -3.637 -3.510 1.00 0.00 C ATOM 403 C PHE A 26 -2.965 -3.240 -3.069 1.00 0.00 C ATOM 404 O PHE A 26 -3.274 -3.176 -1.879 1.00 0.00 O ATOM 405 CB PHE A 26 -0.521 -3.228 -2.469 1.00 0.00 C ATOM 406 CG PHE A 26 -0.532 -4.075 -1.231 1.00 0.00 C ATOM 407 CD1 PHE A 26 -0.286 -5.434 -1.312 1.00 0.00 C ATOM 408 CD2 PHE A 26 -0.775 -3.513 0.011 1.00 0.00 C ATOM 409 CE1 PHE A 26 -0.283 -6.220 -0.177 1.00 0.00 C ATOM 410 CE2 PHE A 26 -0.776 -4.293 1.151 1.00 0.00 C ATOM 411 CZ PHE A 26 -0.529 -5.649 1.057 1.00 0.00 C ATOM 0 H PHE A 26 -1.325 -1.990 -4.767 1.00 0.00 H new ATOM 0 HA PHE A 26 -1.522 -4.721 -3.615 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.469 -3.277 -2.922 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -0.692 -2.189 -2.188 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.094 -5.885 -2.274 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.966 -2.453 0.089 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.089 -7.280 -0.254 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.969 -3.844 2.114 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.528 -6.262 1.946 1.00 0.00 H new ATOM 421 N ALA A 27 -3.803 -2.951 -4.052 1.00 0.00 N ATOM 422 CA ALA A 27 -5.161 -2.482 -3.804 1.00 0.00 C ATOM 423 C ALA A 27 -6.068 -3.623 -3.343 1.00 0.00 C ATOM 424 O ALA A 27 -7.047 -3.966 -4.007 1.00 0.00 O ATOM 425 CB ALA A 27 -5.725 -1.819 -5.053 1.00 0.00 C ATOM 0 H ALA A 27 -3.565 -3.034 -5.040 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.123 -1.745 -3.002 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.739 -1.473 -4.855 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.099 -0.970 -5.328 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.740 -2.539 -5.872 1.00 0.00 H new ATOM 431 N TRP A 28 -5.724 -4.210 -2.207 1.00 0.00 N ATOM 432 CA TRP A 28 -6.526 -5.263 -1.604 1.00 0.00 C ATOM 433 C TRP A 28 -7.770 -4.667 -0.959 1.00 0.00 C ATOM 434 O TRP A 28 -8.814 -5.312 -0.877 1.00 0.00 O ATOM 435 CB TRP A 28 -5.706 -6.012 -0.547 1.00 0.00 C ATOM 436 CG TRP A 28 -4.627 -6.890 -1.111 1.00 0.00 C ATOM 437 CD1 TRP A 28 -3.619 -6.522 -1.957 1.00 0.00 C ATOM 438 CD2 TRP A 28 -4.439 -8.284 -0.846 1.00 0.00 C ATOM 439 NE1 TRP A 28 -2.823 -7.607 -2.243 1.00 0.00 N ATOM 440 CE2 TRP A 28 -3.308 -8.699 -1.571 1.00 0.00 C ATOM 441 CE3 TRP A 28 -5.122 -9.223 -0.067 1.00 0.00 C ATOM 442 CZ2 TRP A 28 -2.845 -10.012 -1.541 1.00 0.00 C ATOM 443 CZ3 TRP A 28 -4.662 -10.524 -0.037 1.00 0.00 C ATOM 444 CH2 TRP A 28 -3.533 -10.910 -0.769 1.00 0.00 C ATOM 0 H TRP A 28 -4.885 -3.971 -1.679 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.827 -5.963 -2.384 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.252 -5.285 0.126 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -6.380 -6.624 0.053 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.469 -5.525 -2.344 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -2.007 -7.600 -2.854 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.994 -8.935 0.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.975 -10.311 -2.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.182 -11.257 0.562 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.198 -11.936 -0.724 1.00 0.00 H new ATOM 455 N ASN A 29 -7.638 -3.423 -0.515 1.00 0.00 N ATOM 456 CA ASN A 29 -8.708 -2.727 0.192 1.00 0.00 C ATOM 457 C ASN A 29 -9.961 -2.614 -0.663 1.00 0.00 C ATOM 458 O ASN A 29 -9.957 -1.969 -1.708 1.00 0.00 O ATOM 459 CB ASN A 29 -8.255 -1.321 0.601 1.00 0.00 C ATOM 460 CG ASN A 29 -7.113 -1.329 1.596 1.00 0.00 C ATOM 461 OD1 ASN A 29 -6.990 -2.235 2.421 1.00 0.00 O ATOM 462 ND2 ASN A 29 -6.271 -0.311 1.528 1.00 0.00 N ATOM 0 H ASN A 29 -6.790 -2.869 -0.634 1.00 0.00 H new ATOM 0 HA ASN A 29 -8.942 -3.313 1.081 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.949 -0.771 -0.289 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -9.100 -0.785 1.032 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.484 -0.256 2.174 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.409 0.419 0.829 1.00 0.00 H new ATOM 469 N VAL A 30 -11.034 -3.249 -0.213 1.00 0.00 N ATOM 470 CA VAL A 30 -12.324 -3.084 -0.851 1.00 0.00 C ATOM 471 C VAL A 30 -13.007 -1.907 -0.189 1.00 0.00 C ATOM 472 O VAL A 30 -13.595 -2.045 0.883 1.00 0.00 O ATOM 473 CB VAL A 30 -13.211 -4.333 -0.690 1.00 0.00 C ATOM 474 CG1 VAL A 30 -14.373 -4.300 -1.667 1.00 0.00 C ATOM 475 CG2 VAL A 30 -12.399 -5.607 -0.849 1.00 0.00 C ATOM 0 H VAL A 30 -11.033 -3.880 0.588 1.00 0.00 H new ATOM 0 HA VAL A 30 -12.175 -2.924 -1.919 1.00 0.00 H new ATOM 0 HB VAL A 30 -13.620 -4.326 0.320 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -14.985 -5.192 -1.535 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -14.979 -3.413 -1.482 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.990 -4.271 -2.687 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.052 -6.472 -0.730 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -11.945 -5.628 -1.840 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -11.616 -5.637 -0.091 1.00 0.00 H new ATOM 485 N CYS A 31 -12.904 -0.758 -0.818 1.00 0.00 N ATOM 486 CA CYS A 31 -13.304 0.482 -0.187 1.00 0.00 C ATOM 487 C CYS A 31 -14.413 1.191 -0.945 1.00 0.00 C ATOM 488 O CYS A 31 -14.450 1.187 -2.176 1.00 0.00 O ATOM 489 CB CYS A 31 -12.090 1.392 -0.060 1.00 0.00 C ATOM 490 SG CYS A 31 -11.207 1.641 -1.614 1.00 0.00 S ATOM 0 H CYS A 31 -12.546 -0.655 -1.768 1.00 0.00 H new ATOM 0 HA CYS A 31 -13.702 0.241 0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -12.411 2.360 0.325 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -11.404 0.969 0.674 1.00 0.00 H new ATOM 0 HG CYS A 31 -12.047 1.583 -2.604 1.00 0.00 H new ATOM 496 N VAL A 32 -15.313 1.801 -0.189 1.00 0.00 N ATOM 497 CA VAL A 32 -16.388 2.599 -0.748 1.00 0.00 C ATOM 498 C VAL A 32 -16.583 3.843 0.090 1.00 0.00 C ATOM 499 O VAL A 32 -16.286 3.846 1.284 1.00 0.00 O ATOM 500 CB VAL A 32 -17.718 1.824 -0.818 1.00 0.00 C ATOM 501 CG1 VAL A 32 -17.794 1.013 -2.099 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.886 0.926 0.399 1.00 0.00 C ATOM 0 H VAL A 32 -15.317 1.755 0.830 1.00 0.00 H new ATOM 0 HA VAL A 32 -16.102 2.862 -1.766 1.00 0.00 H new ATOM 0 HB VAL A 32 -18.535 2.546 -0.820 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -18.740 0.472 -2.132 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -17.729 1.682 -2.957 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -16.968 0.302 -2.129 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -18.832 0.389 0.327 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -17.065 0.210 0.439 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -17.882 1.534 1.303 1.00 0.00 H new ATOM 512 N TYR A 33 -17.067 4.897 -0.532 1.00 0.00 N ATOM 513 CA TYR A 33 -17.270 6.150 0.172 1.00 0.00 C ATOM 514 C TYR A 33 -18.588 6.134 0.921 1.00 0.00 C ATOM 515 O TYR A 33 -19.651 6.394 0.354 1.00 0.00 O ATOM 516 CB TYR A 33 -17.196 7.346 -0.780 1.00 0.00 C ATOM 517 CG TYR A 33 -15.778 7.767 -1.101 1.00 0.00 C ATOM 518 CD1 TYR A 33 -15.323 9.033 -0.761 1.00 0.00 C ATOM 519 CD2 TYR A 33 -14.890 6.897 -1.724 1.00 0.00 C ATOM 520 CE1 TYR A 33 -14.028 9.421 -1.030 1.00 0.00 C ATOM 521 CE2 TYR A 33 -13.594 7.278 -1.998 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.166 8.541 -1.649 1.00 0.00 C ATOM 523 OH TYR A 33 -11.869 8.925 -1.915 1.00 0.00 O ATOM 0 H TYR A 33 -17.327 4.914 -1.518 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.464 6.259 0.897 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -17.713 7.097 -1.707 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.726 8.189 -0.336 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -15.995 9.726 -0.277 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -15.221 5.906 -1.998 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -13.690 10.410 -0.757 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -12.917 6.591 -2.484 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.393 8.189 -2.353 1.00 0.00 H new ATOM 533 N ARG A 34 -18.506 5.806 2.194 1.00 0.00 N ATOM 534 CA ARG A 34 -19.665 5.781 3.058 1.00 0.00 C ATOM 535 C ARG A 34 -19.723 7.082 3.837 1.00 0.00 C ATOM 536 O ARG A 34 -19.088 7.225 4.883 1.00 0.00 O ATOM 537 CB ARG A 34 -19.607 4.570 3.992 1.00 0.00 C ATOM 538 CG ARG A 34 -19.712 3.247 3.252 1.00 0.00 C ATOM 539 CD ARG A 34 -19.490 2.058 4.169 1.00 0.00 C ATOM 540 NE ARG A 34 -20.470 1.995 5.251 1.00 0.00 N ATOM 541 CZ ARG A 34 -20.641 0.933 6.035 1.00 0.00 C ATOM 542 NH1 ARG A 34 -19.905 -0.153 5.847 1.00 0.00 N ATOM 543 NH2 ARG A 34 -21.547 0.956 7.006 1.00 0.00 N ATOM 0 H ARG A 34 -17.634 5.550 2.657 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.573 5.687 2.462 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -18.672 4.594 4.552 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -20.416 4.639 4.719 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -20.696 3.168 2.790 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -18.978 3.224 2.446 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -19.539 1.139 3.585 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -18.488 2.113 4.594 1.00 0.00 H new ATOM 0 HE ARG A 34 -21.057 2.813 5.415 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -19.208 -0.174 5.102 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -20.035 -0.967 6.447 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -22.115 1.790 7.153 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -21.674 0.140 7.604 1.00 0.00 H new ATOM 557 N ASN A 35 -20.465 8.033 3.279 1.00 0.00 N ATOM 558 CA ASN A 35 -20.561 9.384 3.816 1.00 0.00 C ATOM 559 C ASN A 35 -19.203 10.080 3.733 1.00 0.00 C ATOM 560 O ASN A 35 -18.623 10.486 4.739 1.00 0.00 O ATOM 561 CB ASN A 35 -21.099 9.370 5.258 1.00 0.00 C ATOM 562 CG ASN A 35 -21.365 10.760 5.810 1.00 0.00 C ATOM 563 OD1 ASN A 35 -22.439 11.329 5.611 1.00 0.00 O ATOM 564 ND2 ASN A 35 -20.395 11.314 6.513 1.00 0.00 N ATOM 0 H ASN A 35 -21.020 7.886 2.436 1.00 0.00 H new ATOM 0 HA ASN A 35 -21.271 9.949 3.212 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -22.022 8.791 5.289 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -20.382 8.861 5.902 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -20.522 12.244 6.912 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -19.519 10.812 6.657 1.00 0.00 H new ATOM 571 N GLY A 36 -18.673 10.169 2.519 1.00 0.00 N ATOM 572 CA GLY A 36 -17.458 10.930 2.283 1.00 0.00 C ATOM 573 C GLY A 36 -16.193 10.211 2.714 1.00 0.00 C ATOM 574 O GLY A 36 -15.098 10.565 2.279 1.00 0.00 O ATOM 0 H GLY A 36 -19.065 9.725 1.688 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -17.388 11.165 1.221 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -17.525 11.879 2.815 1.00 0.00 H new ATOM 578 N VAL A 37 -16.331 9.201 3.560 1.00 0.00 N ATOM 579 CA VAL A 37 -15.173 8.469 4.049 1.00 0.00 C ATOM 580 C VAL A 37 -14.972 7.194 3.250 1.00 0.00 C ATOM 581 O VAL A 37 -15.923 6.468 2.961 1.00 0.00 O ATOM 582 CB VAL A 37 -15.317 8.109 5.542 1.00 0.00 C ATOM 583 CG1 VAL A 37 -14.009 7.561 6.094 1.00 0.00 C ATOM 584 CG2 VAL A 37 -15.780 9.313 6.347 1.00 0.00 C ATOM 0 H VAL A 37 -17.227 8.872 3.920 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.308 9.121 3.929 1.00 0.00 H new ATOM 0 HB VAL A 37 -16.075 7.331 5.631 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -14.134 7.314 7.148 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -13.728 6.664 5.542 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.226 8.312 5.988 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -15.874 9.034 7.397 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -15.052 10.118 6.249 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -16.747 9.651 5.973 1.00 0.00 H new ATOM 594 N ARG A 38 -13.728 6.938 2.884 1.00 0.00 N ATOM 595 CA ARG A 38 -13.384 5.759 2.113 1.00 0.00 C ATOM 596 C ARG A 38 -13.245 4.558 3.043 1.00 0.00 C ATOM 597 O ARG A 38 -12.256 4.420 3.762 1.00 0.00 O ATOM 598 CB ARG A 38 -12.093 6.003 1.332 1.00 0.00 C ATOM 599 CG ARG A 38 -11.688 4.836 0.445 1.00 0.00 C ATOM 600 CD ARG A 38 -10.473 5.168 -0.406 1.00 0.00 C ATOM 601 NE ARG A 38 -9.276 5.389 0.405 1.00 0.00 N ATOM 602 CZ ARG A 38 -8.046 5.490 -0.098 1.00 0.00 C ATOM 603 NH1 ARG A 38 -7.851 5.393 -1.408 1.00 0.00 N ATOM 604 NH2 ARG A 38 -7.010 5.673 0.710 1.00 0.00 N ATOM 0 H ARG A 38 -12.934 7.537 3.111 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.178 5.548 1.396 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.215 6.893 0.714 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.287 6.211 2.035 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.471 3.967 1.065 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.522 4.565 -0.202 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.290 4.354 -1.108 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.679 6.060 -0.998 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.389 5.471 1.415 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.644 5.241 -2.032 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.909 5.471 -1.790 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.154 5.737 1.718 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.069 5.750 0.324 1.00 0.00 H new ATOM 618 N VAL A 39 -14.253 3.701 3.030 1.00 0.00 N ATOM 619 CA VAL A 39 -14.342 2.594 3.968 1.00 0.00 C ATOM 620 C VAL A 39 -13.964 1.285 3.311 1.00 0.00 C ATOM 621 O VAL A 39 -14.607 0.852 2.360 1.00 0.00 O ATOM 622 CB VAL A 39 -15.770 2.474 4.520 1.00 0.00 C ATOM 623 CG1 VAL A 39 -15.850 1.489 5.670 1.00 0.00 C ATOM 624 CG2 VAL A 39 -16.270 3.835 4.934 1.00 0.00 C ATOM 0 H VAL A 39 -15.030 3.753 2.371 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.644 2.799 4.780 1.00 0.00 H new ATOM 0 HB VAL A 39 -16.411 2.085 3.729 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -16.877 1.434 6.031 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -15.532 0.504 5.328 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -15.198 1.820 6.479 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -17.284 3.747 5.325 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -15.617 4.243 5.706 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -16.271 4.500 4.071 1.00 0.00 H new ATOM 634 N CYS A 40 -12.923 0.662 3.825 1.00 0.00 N ATOM 635 CA CYS A 40 -12.468 -0.609 3.295 1.00 0.00 C ATOM 636 C CYS A 40 -12.915 -1.750 4.195 1.00 0.00 C ATOM 637 O CYS A 40 -12.798 -1.672 5.420 1.00 0.00 O ATOM 638 CB CYS A 40 -10.950 -0.604 3.145 1.00 0.00 C ATOM 639 SG CYS A 40 -10.049 -0.405 4.699 1.00 0.00 S ATOM 0 H CYS A 40 -12.375 1.015 4.610 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.912 -0.757 2.311 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.640 -1.538 2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.666 0.202 2.468 1.00 0.00 H new ATOM 0 HG CYS A 40 -10.781 -0.836 5.683 1.00 0.00 H new ATOM 645 N HIS A 41 -13.440 -2.803 3.586 1.00 0.00 N ATOM 646 CA HIS A 41 -13.946 -3.939 4.347 1.00 0.00 C ATOM 647 C HIS A 41 -12.862 -4.984 4.542 1.00 0.00 C ATOM 648 O HIS A 41 -11.819 -4.941 3.882 1.00 0.00 O ATOM 649 CB HIS A 41 -15.209 -4.537 3.687 1.00 0.00 C ATOM 650 CG HIS A 41 -15.022 -5.623 2.653 1.00 0.00 C ATOM 651 ND1 HIS A 41 -13.932 -6.074 1.989 1.00 0.00 N flip ATOM 652 CD2 HIS A 41 -16.076 -6.374 2.184 1.00 0.00 C flip ATOM 653 CE1 HIS A 41 -14.346 -7.075 1.147 1.00 0.00 C flip ATOM 654 NE2 HIS A 41 -15.642 -7.232 1.284 1.00 0.00 N flip ATOM 0 H HIS A 41 -13.527 -2.896 2.574 1.00 0.00 H new ATOM 0 HA HIS A 41 -14.239 -3.583 5.334 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -15.843 -4.936 4.479 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -15.759 -3.721 3.219 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -17.102 -6.275 2.505 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -13.711 -7.640 0.481 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -16.217 -7.906 0.778 1.00 0.00 H new ATOM 663 N ARG A 42 -13.115 -5.913 5.442 1.00 0.00 N ATOM 664 CA ARG A 42 -12.166 -6.982 5.726 1.00 0.00 C ATOM 665 C ARG A 42 -12.031 -7.899 4.516 1.00 0.00 C ATOM 666 O ARG A 42 -13.026 -8.294 3.906 1.00 0.00 O ATOM 667 CB ARG A 42 -12.593 -7.777 6.964 1.00 0.00 C ATOM 668 CG ARG A 42 -13.990 -8.371 6.870 1.00 0.00 C ATOM 669 CD ARG A 42 -14.340 -9.166 8.114 1.00 0.00 C ATOM 670 NE ARG A 42 -15.694 -9.711 8.052 1.00 0.00 N ATOM 671 CZ ARG A 42 -16.313 -10.289 9.078 1.00 0.00 C ATOM 672 NH1 ARG A 42 -15.693 -10.420 10.243 1.00 0.00 N ATOM 673 NH2 ARG A 42 -17.555 -10.739 8.937 1.00 0.00 N ATOM 0 H ARG A 42 -13.972 -5.953 5.994 1.00 0.00 H new ATOM 0 HA ARG A 42 -11.194 -6.535 5.935 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -11.878 -8.583 7.129 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -12.545 -7.124 7.836 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -14.718 -7.572 6.731 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -14.054 -9.017 5.994 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -13.626 -9.981 8.236 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -14.247 -8.526 8.991 1.00 0.00 H new ATOM 0 HE ARG A 42 -16.196 -9.644 7.167 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -14.739 -10.077 10.354 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -16.170 -10.864 11.028 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -18.034 -10.641 8.042 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -18.029 -11.182 9.724 1.00 0.00 H new ATOM 687 N ARG A 43 -10.800 -8.210 4.153 1.00 0.00 N ATOM 688 CA ARG A 43 -10.535 -8.999 2.966 1.00 0.00 C ATOM 689 C ARG A 43 -10.381 -10.467 3.315 1.00 0.00 C ATOM 690 O ARG A 43 -10.051 -10.819 4.449 1.00 0.00 O ATOM 691 CB ARG A 43 -9.276 -8.507 2.254 1.00 0.00 C ATOM 692 CG ARG A 43 -9.443 -7.163 1.564 1.00 0.00 C ATOM 693 CD ARG A 43 -8.622 -6.074 2.235 1.00 0.00 C ATOM 694 NE ARG A 43 -9.219 -5.603 3.486 1.00 0.00 N ATOM 695 CZ ARG A 43 -8.519 -5.251 4.565 1.00 0.00 C ATOM 696 NH1 ARG A 43 -7.203 -5.429 4.600 1.00 0.00 N ATOM 697 NH2 ARG A 43 -9.141 -4.747 5.625 1.00 0.00 N ATOM 0 H ARG A 43 -9.965 -7.926 4.666 1.00 0.00 H new ATOM 0 HA ARG A 43 -11.388 -8.882 2.297 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -8.466 -8.434 2.979 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -8.975 -9.249 1.514 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -9.144 -7.252 0.520 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.496 -6.880 1.571 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -7.620 -6.453 2.436 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.514 -5.233 1.550 1.00 0.00 H new ATOM 0 HE ARG A 43 -10.236 -5.540 3.535 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.722 -5.837 3.798 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.674 -5.158 5.428 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -10.154 -4.629 5.614 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -8.605 -4.478 6.450 1.00 0.00 H new ATOM 711 N ALA A 44 -10.627 -11.310 2.329 1.00 0.00 N ATOM 712 CA ALA A 44 -10.502 -12.747 2.488 1.00 0.00 C ATOM 713 C ALA A 44 -10.214 -13.406 1.144 1.00 0.00 C ATOM 714 O ALA A 44 -11.132 -13.802 0.425 1.00 0.00 O ATOM 715 CB ALA A 44 -11.768 -13.323 3.108 1.00 0.00 C ATOM 0 H ALA A 44 -10.919 -11.018 1.396 1.00 0.00 H new ATOM 0 HA ALA A 44 -9.667 -12.953 3.158 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -11.659 -14.402 3.221 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -11.933 -12.870 4.086 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -12.619 -13.110 2.461 1.00 0.00 H new ATOM 721 N ASN A 45 -8.939 -13.499 0.798 1.00 0.00 N ATOM 722 CA ASN A 45 -8.534 -14.127 -0.453 1.00 0.00 C ATOM 723 C ASN A 45 -7.916 -15.488 -0.181 1.00 0.00 C ATOM 724 O ASN A 45 -6.715 -15.540 0.159 1.00 0.00 O ATOM 725 CB ASN A 45 -7.535 -13.252 -1.216 1.00 0.00 C ATOM 726 CG ASN A 45 -8.123 -11.927 -1.659 1.00 0.00 C ATOM 727 OD1 ASN A 45 -8.722 -11.822 -2.731 1.00 0.00 O ATOM 728 ND2 ASN A 45 -7.941 -10.901 -0.845 1.00 0.00 N ATOM 729 OXT ASN A 45 -8.633 -16.502 -0.296 1.00 0.00 O ATOM 0 H ASN A 45 -8.167 -13.148 1.365 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.425 -14.248 -1.068 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -6.668 -13.064 -0.583 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.179 -13.796 -2.091 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.302 -9.981 -1.096 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.439 -11.030 0.034 1.00 0.00 H new TER 736 ASN A 45