USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 380 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00188 USER MOD Single : A 14 SER OG : rot -66:sc= -0.406 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -2.59 USER MOD Single : A 24 SER OG : rot 180:sc= -0.342 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0789 X(o=-0.079,f=-0.016) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 97:sc= 1.17 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 55 LYS NZ :NH3+ -101:sc=-0.00154 (180deg=-0.0309) USER MOD Single : A 56 THR OG1 : rot 22:sc= 0.836 USER MOD ----------------------------------------------------------------- ATOM 52 N THR A 5 -31.851 8.117 -2.062 1.00 0.00 N ATOM 53 CA THR A 5 -30.505 8.512 -1.549 1.00 0.00 C ATOM 54 C THR A 5 -29.915 7.389 -0.692 1.00 0.00 C ATOM 55 O THR A 5 -28.715 7.199 -0.646 1.00 0.00 O ATOM 56 CB THR A 5 -30.746 9.769 -0.706 1.00 0.00 C ATOM 57 OG1 THR A 5 -29.507 10.231 -0.186 1.00 0.00 O ATOM 58 CG2 THR A 5 -31.697 9.448 0.450 1.00 0.00 C ATOM 0 HA THR A 5 -29.796 8.699 -2.356 1.00 0.00 H new ATOM 0 HB THR A 5 -31.193 10.541 -1.332 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.658 11.036 0.352 1.00 0.00 H new ATOM 0 HG21 THR A 5 -31.863 10.346 1.044 1.00 0.00 H new ATOM 0 HG22 THR A 5 -32.648 9.095 0.051 1.00 0.00 H new ATOM 0 HG23 THR A 5 -31.257 8.673 1.078 1.00 0.00 H new ATOM 66 N THR A 6 -30.748 6.643 -0.018 1.00 0.00 N ATOM 67 CA THR A 6 -30.237 5.528 0.833 1.00 0.00 C ATOM 68 C THR A 6 -29.341 4.600 0.007 1.00 0.00 C ATOM 69 O THR A 6 -28.462 3.943 0.529 1.00 0.00 O ATOM 70 CB THR A 6 -31.488 4.783 1.306 1.00 0.00 C ATOM 71 OG1 THR A 6 -32.365 5.698 1.949 1.00 0.00 O ATOM 72 CG2 THR A 6 -31.087 3.682 2.287 1.00 0.00 C ATOM 0 H THR A 6 -31.762 6.757 -0.019 1.00 0.00 H new ATOM 0 HA THR A 6 -29.637 5.889 1.669 1.00 0.00 H new ATOM 0 HB THR A 6 -31.992 4.336 0.449 1.00 0.00 H new ATOM 0 HG1 THR A 6 -33.168 5.224 2.251 1.00 0.00 H new ATOM 0 HG21 THR A 6 -31.978 3.152 2.623 1.00 0.00 H new ATOM 0 HG22 THR A 6 -30.413 2.982 1.793 1.00 0.00 H new ATOM 0 HG23 THR A 6 -30.583 4.126 3.146 1.00 0.00 H new ATOM 80 N GLU A 7 -29.560 4.544 -1.281 1.00 0.00 N ATOM 81 CA GLU A 7 -28.723 3.661 -2.145 1.00 0.00 C ATOM 82 C GLU A 7 -27.353 4.300 -2.387 1.00 0.00 C ATOM 83 O GLU A 7 -26.325 3.676 -2.211 1.00 0.00 O ATOM 84 CB GLU A 7 -29.496 3.540 -3.459 1.00 0.00 C ATOM 85 CG GLU A 7 -28.777 2.561 -4.390 1.00 0.00 C ATOM 86 CD GLU A 7 -29.505 1.215 -4.380 1.00 0.00 C ATOM 87 OE1 GLU A 7 -29.192 0.399 -3.529 1.00 0.00 O ATOM 88 OE2 GLU A 7 -30.364 1.023 -5.226 1.00 0.00 O ATOM 0 H GLU A 7 -30.282 5.072 -1.771 1.00 0.00 H new ATOM 0 HA GLU A 7 -28.544 2.688 -1.687 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -30.511 3.194 -3.265 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -29.578 4.517 -3.935 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -28.747 2.962 -5.403 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -27.744 2.430 -4.068 1.00 0.00 H new ATOM 95 N VAL A 8 -27.333 5.541 -2.795 1.00 0.00 N ATOM 96 CA VAL A 8 -26.031 6.226 -3.056 1.00 0.00 C ATOM 97 C VAL A 8 -25.187 6.266 -1.779 1.00 0.00 C ATOM 98 O VAL A 8 -23.973 6.227 -1.828 1.00 0.00 O ATOM 99 CB VAL A 8 -26.407 7.643 -3.499 1.00 0.00 C ATOM 100 CG1 VAL A 8 -25.137 8.446 -3.787 1.00 0.00 C ATOM 101 CG2 VAL A 8 -27.260 7.572 -4.769 1.00 0.00 C ATOM 0 H VAL A 8 -28.162 6.111 -2.959 1.00 0.00 H new ATOM 0 HA VAL A 8 -25.438 5.709 -3.810 1.00 0.00 H new ATOM 0 HB VAL A 8 -26.973 8.130 -2.705 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -25.407 9.454 -4.102 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -24.528 8.499 -2.885 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -24.570 7.958 -4.580 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -27.528 8.580 -5.084 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -26.693 7.083 -5.561 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -28.167 7.002 -4.567 1.00 0.00 H new ATOM 111 N ARG A 9 -25.818 6.345 -0.639 1.00 0.00 N ATOM 112 CA ARG A 9 -25.048 6.387 0.640 1.00 0.00 C ATOM 113 C ARG A 9 -24.460 5.008 0.948 1.00 0.00 C ATOM 114 O ARG A 9 -23.281 4.870 1.213 1.00 0.00 O ATOM 115 CB ARG A 9 -26.070 6.788 1.707 1.00 0.00 C ATOM 116 CG ARG A 9 -26.318 8.298 1.640 1.00 0.00 C ATOM 117 CD ARG A 9 -26.099 8.917 3.023 1.00 0.00 C ATOM 118 NE ARG A 9 -26.809 10.225 2.975 1.00 0.00 N ATOM 119 CZ ARG A 9 -27.864 10.423 3.717 1.00 0.00 C ATOM 120 NH1 ARG A 9 -28.957 9.748 3.490 1.00 0.00 N ATOM 121 NH2 ARG A 9 -27.826 11.296 4.686 1.00 0.00 N ATOM 0 H ARG A 9 -26.832 6.382 -0.537 1.00 0.00 H new ATOM 0 HA ARG A 9 -24.212 7.085 0.596 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -27.004 6.249 1.551 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -25.705 6.513 2.696 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -25.645 8.755 0.915 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -27.334 8.495 1.299 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -26.501 8.278 3.810 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -25.038 9.051 3.232 1.00 0.00 H new ATOM 0 HE ARG A 9 -26.471 10.967 2.362 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -28.987 9.065 2.733 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -29.782 9.903 4.070 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -26.971 11.824 4.864 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -28.651 11.451 5.266 1.00 0.00 H new ATOM 135 N GLU A 10 -25.274 3.986 0.915 1.00 0.00 N ATOM 136 CA GLU A 10 -24.763 2.614 1.204 1.00 0.00 C ATOM 137 C GLU A 10 -23.697 2.223 0.178 1.00 0.00 C ATOM 138 O GLU A 10 -22.715 1.583 0.502 1.00 0.00 O ATOM 139 CB GLU A 10 -25.982 1.699 1.086 1.00 0.00 C ATOM 140 CG GLU A 10 -25.749 0.427 1.904 1.00 0.00 C ATOM 141 CD GLU A 10 -26.365 0.592 3.293 1.00 0.00 C ATOM 142 OE1 GLU A 10 -26.034 1.561 3.956 1.00 0.00 O ATOM 143 OE2 GLU A 10 -27.158 -0.254 3.673 1.00 0.00 O ATOM 0 H GLU A 10 -26.270 4.042 0.701 1.00 0.00 H new ATOM 0 HA GLU A 10 -24.300 2.546 2.188 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -26.873 2.215 1.443 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -26.159 1.444 0.041 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -26.193 -0.430 1.397 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -24.681 0.228 1.990 1.00 0.00 H new ATOM 150 N ARG A 11 -23.882 2.608 -1.057 1.00 0.00 N ATOM 151 CA ARG A 11 -22.879 2.263 -2.107 1.00 0.00 C ATOM 152 C ARG A 11 -21.586 3.048 -1.876 1.00 0.00 C ATOM 153 O ARG A 11 -20.507 2.594 -2.200 1.00 0.00 O ATOM 154 CB ARG A 11 -23.528 2.674 -3.429 1.00 0.00 C ATOM 155 CG ARG A 11 -22.829 1.958 -4.586 1.00 0.00 C ATOM 156 CD ARG A 11 -22.841 2.855 -5.825 1.00 0.00 C ATOM 157 NE ARG A 11 -21.577 2.535 -6.544 1.00 0.00 N ATOM 158 CZ ARG A 11 -20.808 3.498 -6.975 1.00 0.00 C ATOM 159 NH1 ARG A 11 -21.201 4.251 -7.966 1.00 0.00 N ATOM 160 NH2 ARG A 11 -19.649 3.708 -6.414 1.00 0.00 N ATOM 0 H ARG A 11 -24.684 3.146 -1.384 1.00 0.00 H new ATOM 0 HA ARG A 11 -22.616 1.205 -2.096 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -24.588 2.422 -3.419 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -23.458 3.754 -3.560 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -21.803 1.715 -4.310 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -23.333 1.016 -4.802 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -23.712 2.654 -6.449 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -22.882 3.909 -5.549 1.00 0.00 H new ATOM 0 HE ARG A 11 -21.312 1.563 -6.700 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -22.108 4.087 -8.403 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -20.601 5.004 -8.304 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -19.344 3.120 -5.639 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -19.048 4.460 -6.751 1.00 0.00 H new ATOM 174 N ARG A 12 -21.689 4.226 -1.318 1.00 0.00 N ATOM 175 CA ARG A 12 -20.467 5.043 -1.064 1.00 0.00 C ATOM 176 C ARG A 12 -19.649 4.430 0.075 1.00 0.00 C ATOM 177 O ARG A 12 -18.439 4.533 0.106 1.00 0.00 O ATOM 178 CB ARG A 12 -20.987 6.426 -0.668 1.00 0.00 C ATOM 179 CG ARG A 12 -19.894 7.470 -0.905 1.00 0.00 C ATOM 180 CD ARG A 12 -20.533 8.785 -1.360 1.00 0.00 C ATOM 181 NE ARG A 12 -19.720 9.850 -0.710 1.00 0.00 N ATOM 182 CZ ARG A 12 -19.868 10.098 0.563 1.00 0.00 C ATOM 183 NH1 ARG A 12 -21.064 10.228 1.069 1.00 0.00 N ATOM 184 NH2 ARG A 12 -18.819 10.215 1.331 1.00 0.00 N ATOM 0 H ARG A 12 -22.567 4.657 -1.027 1.00 0.00 H new ATOM 0 HA ARG A 12 -19.814 5.089 -1.935 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -21.874 6.674 -1.252 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -21.285 6.428 0.381 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -19.323 7.628 0.010 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -19.193 7.113 -1.660 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -20.513 8.879 -2.446 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -21.578 8.843 -1.054 1.00 0.00 H new ATOM 0 HE ARG A 12 -19.048 10.385 -1.259 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -21.884 10.136 0.470 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -21.179 10.422 2.064 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -17.884 10.113 0.936 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -18.934 10.409 2.326 1.00 0.00 H new ATOM 198 N ARG A 13 -20.303 3.794 1.012 1.00 0.00 N ATOM 199 CA ARG A 13 -19.565 3.174 2.152 1.00 0.00 C ATOM 200 C ARG A 13 -18.936 1.845 1.719 1.00 0.00 C ATOM 201 O ARG A 13 -17.887 1.459 2.197 1.00 0.00 O ATOM 202 CB ARG A 13 -20.625 2.937 3.228 1.00 0.00 C ATOM 203 CG ARG A 13 -21.114 4.281 3.770 1.00 0.00 C ATOM 204 CD ARG A 13 -21.544 4.119 5.231 1.00 0.00 C ATOM 205 NE ARG A 13 -22.848 4.832 5.330 1.00 0.00 N ATOM 206 CZ ARG A 13 -23.940 4.164 5.583 1.00 0.00 C ATOM 207 NH1 ARG A 13 -24.136 2.997 5.032 1.00 0.00 N ATOM 208 NH2 ARG A 13 -24.839 4.663 6.388 1.00 0.00 N ATOM 0 H ARG A 13 -21.316 3.677 1.037 1.00 0.00 H new ATOM 0 HA ARG A 13 -18.753 3.808 2.510 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -21.461 2.375 2.812 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -20.209 2.337 4.037 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -20.322 5.025 3.694 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -21.950 4.643 3.172 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -21.648 3.067 5.498 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -20.807 4.548 5.909 1.00 0.00 H new ATOM 0 HE ARG A 13 -22.887 5.843 5.200 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -23.435 2.606 4.403 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -24.990 2.476 5.231 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -24.688 5.575 6.819 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -25.693 4.141 6.586 1.00 0.00 H new ATOM 222 N SER A 14 -19.572 1.144 0.820 1.00 0.00 N ATOM 223 CA SER A 14 -19.021 -0.165 0.354 1.00 0.00 C ATOM 224 C SER A 14 -17.631 0.023 -0.261 1.00 0.00 C ATOM 225 O SER A 14 -16.808 -0.871 -0.227 1.00 0.00 O ATOM 226 CB SER A 14 -20.001 -0.681 -0.702 1.00 0.00 C ATOM 227 OG SER A 14 -21.119 0.193 -0.793 1.00 0.00 O ATOM 0 H SER A 14 -20.452 1.421 0.386 1.00 0.00 H new ATOM 0 HA SER A 14 -18.913 -0.867 1.181 1.00 0.00 H new ATOM 0 HB2 SER A 14 -19.503 -0.751 -1.669 1.00 0.00 H new ATOM 0 HB3 SER A 14 -20.334 -1.686 -0.442 1.00 0.00 H new ATOM 0 HG SER A 14 -21.629 0.160 0.043 1.00 0.00 H new ATOM 233 N TYR A 15 -17.371 1.172 -0.838 1.00 0.00 N ATOM 234 CA TYR A 15 -16.037 1.424 -1.475 1.00 0.00 C ATOM 235 C TYR A 15 -14.896 0.849 -0.619 1.00 0.00 C ATOM 236 O TYR A 15 -13.867 0.451 -1.131 1.00 0.00 O ATOM 237 CB TYR A 15 -15.935 2.954 -1.595 1.00 0.00 C ATOM 238 CG TYR A 15 -15.291 3.547 -0.360 1.00 0.00 C ATOM 239 CD1 TYR A 15 -15.978 3.546 0.860 1.00 0.00 C ATOM 240 CD2 TYR A 15 -14.006 4.096 -0.438 1.00 0.00 C ATOM 241 CE1 TYR A 15 -15.379 4.096 2.001 1.00 0.00 C ATOM 242 CE2 TYR A 15 -13.407 4.647 0.702 1.00 0.00 C ATOM 243 CZ TYR A 15 -14.094 4.647 1.922 1.00 0.00 C ATOM 244 OH TYR A 15 -13.505 5.189 3.045 1.00 0.00 O ATOM 0 H TYR A 15 -18.028 1.950 -0.896 1.00 0.00 H new ATOM 0 HA TYR A 15 -15.950 0.937 -2.446 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -15.351 3.216 -2.477 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -16.929 3.380 -1.733 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -16.969 3.121 0.922 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -13.475 4.095 -1.379 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -15.909 4.095 2.942 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -12.416 5.072 0.640 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.614 5.526 2.816 1.00 0.00 H new ATOM 254 N LEU A 16 -15.077 0.794 0.673 1.00 0.00 N ATOM 255 CA LEU A 16 -14.011 0.235 1.552 1.00 0.00 C ATOM 256 C LEU A 16 -14.634 -0.541 2.704 1.00 0.00 C ATOM 257 O LEU A 16 -14.159 -0.500 3.823 1.00 0.00 O ATOM 258 CB LEU A 16 -13.239 1.441 2.077 1.00 0.00 C ATOM 259 CG LEU A 16 -12.054 0.959 2.920 1.00 0.00 C ATOM 260 CD1 LEU A 16 -10.743 1.408 2.272 1.00 0.00 C ATOM 261 CD2 LEU A 16 -12.153 1.546 4.330 1.00 0.00 C ATOM 0 H LEU A 16 -15.917 1.112 1.157 1.00 0.00 H new ATOM 0 HA LEU A 16 -13.361 -0.455 1.014 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -12.884 2.050 1.245 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -13.894 2.072 2.678 1.00 0.00 H new ATOM 0 HG LEU A 16 -12.075 -0.129 2.978 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.903 1.063 2.874 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -10.669 0.985 1.270 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.722 2.496 2.209 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -11.309 1.202 4.928 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -12.137 2.634 4.273 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -13.084 1.221 4.795 1.00 0.00 H new ATOM 273 N THR A 17 -15.693 -1.253 2.441 1.00 0.00 N ATOM 274 CA THR A 17 -16.342 -2.040 3.526 1.00 0.00 C ATOM 275 C THR A 17 -15.308 -2.940 4.219 1.00 0.00 C ATOM 276 O THR A 17 -15.239 -2.977 5.431 1.00 0.00 O ATOM 277 CB THR A 17 -17.428 -2.885 2.845 1.00 0.00 C ATOM 278 OG1 THR A 17 -17.534 -2.522 1.475 1.00 0.00 O ATOM 279 CG2 THR A 17 -18.771 -2.653 3.540 1.00 0.00 C ATOM 0 H THR A 17 -16.136 -1.324 1.525 1.00 0.00 H new ATOM 0 HA THR A 17 -16.769 -1.394 4.293 1.00 0.00 H new ATOM 0 HB THR A 17 -17.158 -3.939 2.918 1.00 0.00 H new ATOM 0 HG1 THR A 17 -18.227 -3.065 1.045 1.00 0.00 H new ATOM 0 HG21 THR A 17 -19.540 -3.254 3.055 1.00 0.00 H new ATOM 0 HG22 THR A 17 -18.693 -2.941 4.588 1.00 0.00 H new ATOM 0 HG23 THR A 17 -19.038 -1.598 3.473 1.00 0.00 H new ATOM 287 N PRO A 18 -14.523 -3.632 3.426 1.00 0.00 N ATOM 288 CA PRO A 18 -13.486 -4.521 3.972 1.00 0.00 C ATOM 289 C PRO A 18 -12.174 -3.754 4.093 1.00 0.00 C ATOM 290 O PRO A 18 -11.413 -3.659 3.149 1.00 0.00 O ATOM 291 CB PRO A 18 -13.377 -5.611 2.913 1.00 0.00 C ATOM 292 CG PRO A 18 -13.845 -4.981 1.630 1.00 0.00 C ATOM 293 CD PRO A 18 -14.519 -3.668 1.964 1.00 0.00 C ATOM 0 HA PRO A 18 -13.714 -4.915 4.963 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.351 -5.968 2.822 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.992 -6.472 3.173 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.002 -4.815 0.959 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -14.539 -5.643 1.113 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -13.974 -2.822 1.546 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -15.531 -3.625 1.561 1.00 0.00 H new ATOM 301 N VAL A 19 -11.906 -3.196 5.238 1.00 0.00 N ATOM 302 CA VAL A 19 -10.643 -2.424 5.402 1.00 0.00 C ATOM 303 C VAL A 19 -9.440 -3.363 5.460 1.00 0.00 C ATOM 304 O VAL A 19 -8.303 -2.937 5.427 1.00 0.00 O ATOM 305 CB VAL A 19 -10.802 -1.663 6.717 1.00 0.00 C ATOM 306 CG1 VAL A 19 -9.566 -0.790 6.957 1.00 0.00 C ATOM 307 CG2 VAL A 19 -12.048 -0.774 6.651 1.00 0.00 C ATOM 0 H VAL A 19 -12.502 -3.240 6.064 1.00 0.00 H new ATOM 0 HA VAL A 19 -10.468 -1.749 4.564 1.00 0.00 H new ATOM 0 HB VAL A 19 -10.909 -2.376 7.534 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.680 -0.247 7.895 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.679 -1.421 7.009 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.458 -0.079 6.138 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -12.159 -0.232 7.590 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.944 -0.062 5.832 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.929 -1.394 6.484 1.00 0.00 H new ATOM 317 N ARG A 20 -9.690 -4.635 5.539 1.00 0.00 N ATOM 318 CA ARG A 20 -8.577 -5.633 5.591 1.00 0.00 C ATOM 319 C ARG A 20 -7.543 -5.342 4.497 1.00 0.00 C ATOM 320 O ARG A 20 -6.373 -5.644 4.641 1.00 0.00 O ATOM 321 CB ARG A 20 -9.249 -6.986 5.342 1.00 0.00 C ATOM 322 CG ARG A 20 -10.169 -6.885 4.122 1.00 0.00 C ATOM 323 CD ARG A 20 -10.419 -8.282 3.550 1.00 0.00 C ATOM 324 NE ARG A 20 -9.113 -8.698 2.966 1.00 0.00 N ATOM 325 CZ ARG A 20 -8.836 -9.965 2.827 1.00 0.00 C ATOM 326 NH1 ARG A 20 -8.717 -10.728 3.879 1.00 0.00 N ATOM 327 NH2 ARG A 20 -8.679 -10.471 1.633 1.00 0.00 N ATOM 0 H ARG A 20 -10.627 -5.037 5.571 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.046 -5.605 6.542 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.493 -7.754 5.178 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.823 -7.286 6.219 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.115 -6.422 4.404 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.715 -6.246 3.364 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.743 -8.975 4.327 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.202 -8.264 2.792 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.436 -7.993 2.675 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.841 -10.334 4.812 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.500 -11.719 3.769 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.773 -9.875 0.810 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.462 -11.462 1.523 1.00 0.00 H new ATOM 341 N ASP A 21 -7.965 -4.755 3.407 1.00 0.00 N ATOM 342 CA ASP A 21 -7.004 -4.442 2.309 1.00 0.00 C ATOM 343 C ASP A 21 -6.168 -3.226 2.685 1.00 0.00 C ATOM 344 O ASP A 21 -5.028 -3.086 2.286 1.00 0.00 O ATOM 345 CB ASP A 21 -7.872 -4.148 1.084 1.00 0.00 C ATOM 346 CG ASP A 21 -7.198 -4.714 -0.167 1.00 0.00 C ATOM 347 OD1 ASP A 21 -6.126 -4.239 -0.504 1.00 0.00 O ATOM 348 OD2 ASP A 21 -7.766 -5.611 -0.767 1.00 0.00 O ATOM 0 H ASP A 21 -8.931 -4.480 3.230 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.310 -5.260 2.118 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.860 -4.592 1.210 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -8.017 -3.073 0.977 1.00 0.00 H new ATOM 353 N GLU A 22 -6.734 -2.355 3.457 1.00 0.00 N ATOM 354 CA GLU A 22 -6.003 -1.140 3.890 1.00 0.00 C ATOM 355 C GLU A 22 -4.966 -1.513 4.950 1.00 0.00 C ATOM 356 O GLU A 22 -3.912 -0.913 5.043 1.00 0.00 O ATOM 357 CB GLU A 22 -7.071 -0.218 4.481 1.00 0.00 C ATOM 358 CG GLU A 22 -6.544 1.218 4.517 1.00 0.00 C ATOM 359 CD GLU A 22 -7.716 2.187 4.678 1.00 0.00 C ATOM 360 OE1 GLU A 22 -8.107 2.432 5.808 1.00 0.00 O ATOM 361 OE2 GLU A 22 -8.203 2.670 3.668 1.00 0.00 O ATOM 0 H GLU A 22 -7.687 -2.432 3.813 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.469 -0.660 3.070 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.981 -0.268 3.883 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.333 -0.546 5.487 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.842 1.339 5.342 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.998 1.440 3.600 1.00 0.00 H new ATOM 368 N GLU A 23 -5.258 -2.508 5.745 1.00 0.00 N ATOM 369 CA GLU A 23 -4.291 -2.932 6.801 1.00 0.00 C ATOM 370 C GLU A 23 -3.123 -3.690 6.166 1.00 0.00 C ATOM 371 O GLU A 23 -1.983 -3.536 6.560 1.00 0.00 O ATOM 372 CB GLU A 23 -5.089 -3.852 7.726 1.00 0.00 C ATOM 373 CG GLU A 23 -4.577 -3.703 9.160 1.00 0.00 C ATOM 374 CD GLU A 23 -5.102 -4.859 10.013 1.00 0.00 C ATOM 375 OE1 GLU A 23 -5.177 -5.963 9.498 1.00 0.00 O ATOM 376 OE2 GLU A 23 -5.422 -4.622 11.166 1.00 0.00 O ATOM 0 H GLU A 23 -6.124 -3.046 5.709 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.868 -2.085 7.340 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.149 -3.602 7.679 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.991 -4.887 7.399 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.487 -3.696 9.169 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.905 -2.751 9.577 1.00 0.00 H new ATOM 383 N SER A 24 -3.399 -4.506 5.184 1.00 0.00 N ATOM 384 CA SER A 24 -2.306 -5.274 4.519 1.00 0.00 C ATOM 385 C SER A 24 -1.360 -4.317 3.787 1.00 0.00 C ATOM 386 O SER A 24 -0.154 -4.446 3.858 1.00 0.00 O ATOM 387 CB SER A 24 -3.012 -6.194 3.523 1.00 0.00 C ATOM 388 OG SER A 24 -3.775 -5.408 2.617 1.00 0.00 O ATOM 0 H SER A 24 -4.334 -4.674 4.813 1.00 0.00 H new ATOM 0 HA SER A 24 -1.704 -5.835 5.233 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.280 -6.789 2.978 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.661 -6.892 4.052 1.00 0.00 H new ATOM 0 HG SER A 24 -4.228 -5.995 1.976 1.00 0.00 H new ATOM 394 N GLU A 25 -1.902 -3.356 3.085 1.00 0.00 N ATOM 395 CA GLU A 25 -1.037 -2.388 2.349 1.00 0.00 C ATOM 396 C GLU A 25 -0.161 -1.610 3.334 1.00 0.00 C ATOM 397 O GLU A 25 1.023 -1.433 3.119 1.00 0.00 O ATOM 398 CB GLU A 25 -2.010 -1.445 1.637 1.00 0.00 C ATOM 399 CG GLU A 25 -2.277 -1.960 0.222 1.00 0.00 C ATOM 400 CD GLU A 25 -3.695 -1.577 -0.202 1.00 0.00 C ATOM 401 OE1 GLU A 25 -4.097 -0.460 0.083 1.00 0.00 O ATOM 402 OE2 GLU A 25 -4.358 -2.406 -0.804 1.00 0.00 O ATOM 0 H GLU A 25 -2.906 -3.200 2.990 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.366 -2.884 1.648 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -2.945 -1.381 2.194 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.594 -0.439 1.596 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.552 -1.537 -0.473 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.156 -3.043 0.189 1.00 0.00 H new ATOM 409 N SER A 26 -0.733 -1.148 4.414 1.00 0.00 N ATOM 410 CA SER A 26 0.066 -0.383 5.415 1.00 0.00 C ATOM 411 C SER A 26 1.104 -1.299 6.070 1.00 0.00 C ATOM 412 O SER A 26 2.237 -0.914 6.286 1.00 0.00 O ATOM 413 CB SER A 26 -0.949 0.101 6.449 1.00 0.00 C ATOM 414 OG SER A 26 -1.605 1.263 5.956 1.00 0.00 O ATOM 0 H SER A 26 -1.719 -1.267 4.646 1.00 0.00 H new ATOM 0 HA SER A 26 0.611 0.446 4.963 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.678 -0.683 6.654 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.448 0.324 7.391 1.00 0.00 H new ATOM 0 HG SER A 26 -2.258 1.575 6.617 1.00 0.00 H new ATOM 420 N GLN A 27 0.725 -2.509 6.384 1.00 0.00 N ATOM 421 CA GLN A 27 1.688 -3.453 7.023 1.00 0.00 C ATOM 422 C GLN A 27 2.844 -3.754 6.065 1.00 0.00 C ATOM 423 O GLN A 27 3.991 -3.823 6.462 1.00 0.00 O ATOM 424 CB GLN A 27 0.880 -4.721 7.302 1.00 0.00 C ATOM 425 CG GLN A 27 0.377 -4.699 8.747 1.00 0.00 C ATOM 426 CD GLN A 27 1.502 -5.138 9.686 1.00 0.00 C ATOM 427 OE1 GLN A 27 1.726 -6.317 9.875 1.00 0.00 O ATOM 428 NE2 GLN A 27 2.225 -4.232 10.287 1.00 0.00 N ATOM 0 H GLN A 27 -0.210 -2.885 6.226 1.00 0.00 H new ATOM 0 HA GLN A 27 2.125 -3.042 7.933 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.037 -4.787 6.614 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.498 -5.603 7.134 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.039 -3.697 9.010 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.481 -5.363 8.855 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.037 -3.242 10.129 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.978 -4.514 10.915 1.00 0.00 H new ATOM 437 N ARG A 28 2.550 -3.933 4.805 1.00 0.00 N ATOM 438 CA ARG A 28 3.629 -4.230 3.818 1.00 0.00 C ATOM 439 C ARG A 28 4.567 -3.028 3.684 1.00 0.00 C ATOM 440 O ARG A 28 5.749 -3.175 3.441 1.00 0.00 O ATOM 441 CB ARG A 28 2.902 -4.492 2.498 1.00 0.00 C ATOM 442 CG ARG A 28 3.913 -4.926 1.434 1.00 0.00 C ATOM 443 CD ARG A 28 4.355 -3.706 0.622 1.00 0.00 C ATOM 444 NE ARG A 28 4.526 -4.211 -0.769 1.00 0.00 N ATOM 445 CZ ARG A 28 3.477 -4.428 -1.516 1.00 0.00 C ATOM 446 NH1 ARG A 28 2.630 -3.465 -1.748 1.00 0.00 N ATOM 447 NH2 ARG A 28 3.279 -5.611 -2.031 1.00 0.00 N ATOM 0 H ARG A 28 1.608 -3.886 4.416 1.00 0.00 H new ATOM 0 HA ARG A 28 4.241 -5.080 4.120 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.147 -5.266 2.634 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.380 -3.592 2.173 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.777 -5.394 1.907 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.467 -5.672 0.776 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.609 -2.912 0.665 1.00 0.00 H new ATOM 0 HD3 ARG A 28 5.286 -3.291 1.008 1.00 0.00 H new ATOM 0 HE ARG A 28 5.461 -4.387 -1.137 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.786 -2.541 -1.346 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.811 -3.636 -2.332 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.943 -6.364 -1.850 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.460 -5.783 -2.615 1.00 0.00 H new ATOM 461 N LYS A 29 4.048 -1.839 3.840 1.00 0.00 N ATOM 462 CA LYS A 29 4.909 -0.625 3.722 1.00 0.00 C ATOM 463 C LYS A 29 5.918 -0.581 4.873 1.00 0.00 C ATOM 464 O LYS A 29 7.085 -0.299 4.677 1.00 0.00 O ATOM 465 CB LYS A 29 3.944 0.559 3.809 1.00 0.00 C ATOM 466 CG LYS A 29 4.369 1.639 2.812 1.00 0.00 C ATOM 467 CD LYS A 29 3.684 1.392 1.467 1.00 0.00 C ATOM 468 CE LYS A 29 4.563 1.935 0.338 1.00 0.00 C ATOM 469 NZ LYS A 29 4.194 3.374 0.224 1.00 0.00 N ATOM 0 H LYS A 29 3.066 -1.656 4.044 1.00 0.00 H new ATOM 0 HA LYS A 29 5.482 -0.614 2.795 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.928 0.230 3.593 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.940 0.965 4.821 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.102 2.625 3.192 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.452 1.628 2.688 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.511 0.325 1.326 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.709 1.879 1.449 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.622 1.816 0.569 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.379 1.405 -0.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 4.755 3.818 -0.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.182 3.456 -0.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.387 3.854 1.126 1.00 0.00 H new ATOM 483 N ALA A 30 5.478 -0.857 6.071 1.00 0.00 N ATOM 484 CA ALA A 30 6.412 -0.832 7.236 1.00 0.00 C ATOM 485 C ALA A 30 7.520 -1.872 7.047 1.00 0.00 C ATOM 486 O ALA A 30 8.691 -1.579 7.194 1.00 0.00 O ATOM 487 CB ALA A 30 5.547 -1.184 8.448 1.00 0.00 C ATOM 0 H ALA A 30 4.513 -1.099 6.294 1.00 0.00 H new ATOM 0 HA ALA A 30 6.900 0.136 7.352 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.164 -1.186 9.347 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.752 -0.445 8.555 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.108 -2.172 8.307 1.00 0.00 H new ATOM 493 N ARG A 31 7.159 -3.085 6.722 1.00 0.00 N ATOM 494 CA ARG A 31 8.190 -4.145 6.523 1.00 0.00 C ATOM 495 C ARG A 31 9.111 -3.773 5.359 1.00 0.00 C ATOM 496 O ARG A 31 10.303 -4.012 5.397 1.00 0.00 O ATOM 497 CB ARG A 31 7.401 -5.415 6.198 1.00 0.00 C ATOM 498 CG ARG A 31 8.363 -6.596 6.068 1.00 0.00 C ATOM 499 CD ARG A 31 7.816 -7.592 5.043 1.00 0.00 C ATOM 500 NE ARG A 31 8.125 -6.987 3.717 1.00 0.00 N ATOM 501 CZ ARG A 31 7.397 -7.287 2.676 1.00 0.00 C ATOM 502 NH1 ARG A 31 6.096 -7.311 2.773 1.00 0.00 N ATOM 503 NH2 ARG A 31 7.971 -7.563 1.536 1.00 0.00 N ATOM 0 H ARG A 31 6.194 -3.388 6.586 1.00 0.00 H new ATOM 0 HA ARG A 31 8.823 -4.274 7.401 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.671 -5.612 6.983 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.844 -5.282 5.270 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.347 -6.244 5.759 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.488 -7.085 7.034 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.287 -8.569 5.151 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.744 -7.740 5.169 1.00 0.00 H new ATOM 0 HE ARG A 31 8.906 -6.338 3.623 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.647 -7.095 3.663 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.528 -7.546 1.959 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.988 -7.544 1.459 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.402 -7.798 0.722 1.00 0.00 H new ATOM 517 N SER A 32 8.568 -3.189 4.324 1.00 0.00 N ATOM 518 CA SER A 32 9.410 -2.800 3.155 1.00 0.00 C ATOM 519 C SER A 32 10.300 -1.608 3.519 1.00 0.00 C ATOM 520 O SER A 32 11.413 -1.487 3.046 1.00 0.00 O ATOM 521 CB SER A 32 8.418 -2.413 2.059 1.00 0.00 C ATOM 522 OG SER A 32 9.094 -2.359 0.810 1.00 0.00 O ATOM 0 H SER A 32 7.577 -2.964 4.238 1.00 0.00 H new ATOM 0 HA SER A 32 10.071 -3.606 2.837 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.606 -3.139 2.015 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.969 -1.446 2.284 1.00 0.00 H new ATOM 0 HG SER A 32 8.459 -2.112 0.105 1.00 0.00 H new ATOM 528 N ARG A 33 9.817 -0.729 4.356 1.00 0.00 N ATOM 529 CA ARG A 33 10.636 0.455 4.752 1.00 0.00 C ATOM 530 C ARG A 33 11.906 0.000 5.476 1.00 0.00 C ATOM 531 O ARG A 33 12.988 0.483 5.209 1.00 0.00 O ATOM 532 CB ARG A 33 9.741 1.262 5.694 1.00 0.00 C ATOM 533 CG ARG A 33 10.147 2.737 5.644 1.00 0.00 C ATOM 534 CD ARG A 33 9.886 3.385 7.006 1.00 0.00 C ATOM 535 NE ARG A 33 9.420 4.764 6.691 1.00 0.00 N ATOM 536 CZ ARG A 33 8.165 5.082 6.852 1.00 0.00 C ATOM 537 NH1 ARG A 33 7.238 4.430 6.204 1.00 0.00 N ATOM 538 NH2 ARG A 33 7.835 6.053 7.659 1.00 0.00 N ATOM 0 H ARG A 33 8.892 -0.779 4.783 1.00 0.00 H new ATOM 0 HA ARG A 33 10.954 1.043 3.891 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.696 1.151 5.404 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.831 0.883 6.712 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.202 2.826 5.383 1.00 0.00 H new ATOM 0 HG3 ARG A 33 9.582 3.255 4.869 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.134 2.833 7.569 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.790 3.403 7.615 1.00 0.00 H new ATOM 0 HE ARG A 33 10.082 5.460 6.349 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.495 3.672 5.572 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.257 4.679 6.330 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.559 6.564 8.165 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.854 6.301 7.784 1.00 0.00 H new ATOM 552 N GLN A 34 11.780 -0.926 6.388 1.00 0.00 N ATOM 553 CA GLN A 34 12.980 -1.414 7.129 1.00 0.00 C ATOM 554 C GLN A 34 13.836 -2.299 6.221 1.00 0.00 C ATOM 555 O GLN A 34 15.051 -2.270 6.276 1.00 0.00 O ATOM 556 CB GLN A 34 12.424 -2.226 8.300 1.00 0.00 C ATOM 557 CG GLN A 34 13.544 -2.507 9.304 1.00 0.00 C ATOM 558 CD GLN A 34 12.945 -2.691 10.700 1.00 0.00 C ATOM 559 OE1 GLN A 34 12.959 -1.782 11.505 1.00 0.00 O ATOM 560 NE2 GLN A 34 12.415 -3.839 11.022 1.00 0.00 N ATOM 0 H GLN A 34 10.899 -1.366 6.652 1.00 0.00 H new ATOM 0 HA GLN A 34 13.616 -0.596 7.468 1.00 0.00 H new ATOM 0 HB2 GLN A 34 11.616 -1.678 8.785 1.00 0.00 H new ATOM 0 HB3 GLN A 34 12.002 -3.164 7.938 1.00 0.00 H new ATOM 0 HG2 GLN A 34 14.093 -3.402 9.011 1.00 0.00 H new ATOM 0 HG3 GLN A 34 14.258 -1.683 9.309 1.00 0.00 H new ATOM 0 HE21 GLN A 34 12.403 -4.603 10.346 1.00 0.00 H new ATOM 0 HE22 GLN A 34 12.013 -3.973 11.950 1.00 0.00 H new ATOM 569 N ALA A 35 13.213 -3.084 5.382 1.00 0.00 N ATOM 570 CA ALA A 35 13.990 -3.972 4.468 1.00 0.00 C ATOM 571 C ALA A 35 14.701 -3.135 3.401 1.00 0.00 C ATOM 572 O ALA A 35 15.866 -3.335 3.116 1.00 0.00 O ATOM 573 CB ALA A 35 12.951 -4.890 3.824 1.00 0.00 C ATOM 0 H ALA A 35 12.199 -3.149 5.290 1.00 0.00 H new ATOM 0 HA ALA A 35 14.758 -4.537 4.996 1.00 0.00 H new ATOM 0 HB1 ALA A 35 13.447 -5.575 3.136 1.00 0.00 H new ATOM 0 HB2 ALA A 35 12.440 -5.461 4.599 1.00 0.00 H new ATOM 0 HB3 ALA A 35 12.224 -4.290 3.277 1.00 0.00 H new ATOM 579 N ARG A 36 14.008 -2.198 2.811 1.00 0.00 N ATOM 580 CA ARG A 36 14.643 -1.346 1.762 1.00 0.00 C ATOM 581 C ARG A 36 15.785 -0.527 2.370 1.00 0.00 C ATOM 582 O ARG A 36 16.789 -0.277 1.733 1.00 0.00 O ATOM 583 CB ARG A 36 13.527 -0.424 1.266 1.00 0.00 C ATOM 584 CG ARG A 36 13.917 0.171 -0.088 1.00 0.00 C ATOM 585 CD ARG A 36 13.282 -0.651 -1.212 1.00 0.00 C ATOM 586 NE ARG A 36 13.763 -0.018 -2.470 1.00 0.00 N ATOM 587 CZ ARG A 36 13.906 -0.738 -3.549 1.00 0.00 C ATOM 588 NH1 ARG A 36 14.674 -1.793 -3.533 1.00 0.00 N ATOM 589 NH2 ARG A 36 13.282 -0.403 -4.645 1.00 0.00 N ATOM 0 H ARG A 36 13.030 -1.985 3.009 1.00 0.00 H new ATOM 0 HA ARG A 36 15.070 -1.938 0.952 1.00 0.00 H new ATOM 0 HB2 ARG A 36 12.595 -0.981 1.175 1.00 0.00 H new ATOM 0 HB3 ARG A 36 13.352 0.373 1.988 1.00 0.00 H new ATOM 0 HG2 ARG A 36 13.586 1.208 -0.150 1.00 0.00 H new ATOM 0 HG3 ARG A 36 15.002 0.176 -0.196 1.00 0.00 H new ATOM 0 HD2 ARG A 36 13.584 -1.697 -1.156 1.00 0.00 H new ATOM 0 HD3 ARG A 36 12.194 -0.630 -1.150 1.00 0.00 H new ATOM 0 HE ARG A 36 13.981 0.978 -2.489 1.00 0.00 H new ATOM 0 HH11 ARG A 36 15.163 -2.055 -2.677 1.00 0.00 H new ATOM 0 HH12 ARG A 36 14.785 -2.355 -4.377 1.00 0.00 H new ATOM 0 HH21 ARG A 36 12.682 0.422 -4.659 1.00 0.00 H new ATOM 0 HH22 ARG A 36 13.394 -0.966 -5.488 1.00 0.00 H new ATOM 603 N GLN A 37 15.637 -0.108 3.598 1.00 0.00 N ATOM 604 CA GLN A 37 16.712 0.695 4.251 1.00 0.00 C ATOM 605 C GLN A 37 17.981 -0.148 4.405 1.00 0.00 C ATOM 606 O GLN A 37 19.061 0.267 4.033 1.00 0.00 O ATOM 607 CB GLN A 37 16.150 1.073 5.623 1.00 0.00 C ATOM 608 CG GLN A 37 17.085 2.079 6.298 1.00 0.00 C ATOM 609 CD GLN A 37 16.281 2.959 7.257 1.00 0.00 C ATOM 610 OE1 GLN A 37 15.640 3.903 6.840 1.00 0.00 O ATOM 611 NE2 GLN A 37 16.289 2.688 8.533 1.00 0.00 N ATOM 0 H GLN A 37 14.817 -0.287 4.178 1.00 0.00 H new ATOM 0 HA GLN A 37 16.983 1.574 3.666 1.00 0.00 H new ATOM 0 HB2 GLN A 37 15.154 1.502 5.514 1.00 0.00 H new ATOM 0 HB3 GLN A 37 16.047 0.183 6.244 1.00 0.00 H new ATOM 0 HG2 GLN A 37 17.870 1.554 6.841 1.00 0.00 H new ATOM 0 HG3 GLN A 37 17.576 2.697 5.546 1.00 0.00 H new ATOM 0 HE21 GLN A 37 16.827 1.895 8.883 1.00 0.00 H new ATOM 0 HE22 GLN A 37 15.757 3.269 9.181 1.00 0.00 H new ATOM 620 N SER A 38 17.857 -1.329 4.951 1.00 0.00 N ATOM 621 CA SER A 38 19.056 -2.202 5.131 1.00 0.00 C ATOM 622 C SER A 38 19.724 -2.468 3.779 1.00 0.00 C ATOM 623 O SER A 38 20.935 -2.500 3.671 1.00 0.00 O ATOM 624 CB SER A 38 18.517 -3.502 5.726 1.00 0.00 C ATOM 625 OG SER A 38 19.528 -4.111 6.517 1.00 0.00 O ATOM 0 H SER A 38 16.978 -1.727 5.280 1.00 0.00 H new ATOM 0 HA SER A 38 19.807 -1.742 5.773 1.00 0.00 H new ATOM 0 HB2 SER A 38 17.636 -3.299 6.335 1.00 0.00 H new ATOM 0 HB3 SER A 38 18.205 -4.178 4.930 1.00 0.00 H new ATOM 0 HG SER A 38 19.185 -4.944 6.902 1.00 0.00 H new ATOM 631 N ARG A 39 18.944 -2.656 2.748 1.00 0.00 N ATOM 632 CA ARG A 39 19.533 -2.919 1.402 1.00 0.00 C ATOM 633 C ARG A 39 20.343 -1.707 0.935 1.00 0.00 C ATOM 634 O ARG A 39 21.408 -1.844 0.364 1.00 0.00 O ATOM 635 CB ARG A 39 18.333 -3.151 0.481 1.00 0.00 C ATOM 636 CG ARG A 39 17.649 -4.472 0.846 1.00 0.00 C ATOM 637 CD ARG A 39 17.951 -5.520 -0.227 1.00 0.00 C ATOM 638 NE ARG A 39 19.267 -6.101 0.160 1.00 0.00 N ATOM 639 CZ ARG A 39 19.440 -7.394 0.144 1.00 0.00 C ATOM 640 NH1 ARG A 39 18.776 -8.151 0.974 1.00 0.00 N ATOM 641 NH2 ARG A 39 20.276 -7.930 -0.702 1.00 0.00 N ATOM 0 H ARG A 39 17.925 -2.639 2.779 1.00 0.00 H new ATOM 0 HA ARG A 39 20.212 -3.772 1.407 1.00 0.00 H new ATOM 0 HB2 ARG A 39 17.626 -2.327 0.574 1.00 0.00 H new ATOM 0 HB3 ARG A 39 18.660 -3.175 -0.559 1.00 0.00 H new ATOM 0 HG2 ARG A 39 18.001 -4.819 1.817 1.00 0.00 H new ATOM 0 HG3 ARG A 39 16.572 -4.324 0.932 1.00 0.00 H new ATOM 0 HD2 ARG A 39 17.176 -6.286 -0.260 1.00 0.00 H new ATOM 0 HD3 ARG A 39 17.995 -5.069 -1.218 1.00 0.00 H new ATOM 0 HE ARG A 39 20.033 -5.488 0.438 1.00 0.00 H new ATOM 0 HH11 ARG A 39 18.122 -7.732 1.635 1.00 0.00 H new ATOM 0 HH12 ARG A 39 18.911 -9.162 0.962 1.00 0.00 H new ATOM 0 HH21 ARG A 39 20.794 -7.338 -1.351 1.00 0.00 H new ATOM 0 HH22 ARG A 39 20.411 -8.941 -0.714 1.00 0.00 H new ATOM 655 N ARG A 40 19.846 -0.523 1.173 1.00 0.00 N ATOM 656 CA ARG A 40 20.585 0.701 0.744 1.00 0.00 C ATOM 657 C ARG A 40 21.795 0.934 1.653 1.00 0.00 C ATOM 658 O ARG A 40 22.876 1.248 1.194 1.00 0.00 O ATOM 659 CB ARG A 40 19.579 1.844 0.885 1.00 0.00 C ATOM 660 CG ARG A 40 19.918 2.949 -0.116 1.00 0.00 C ATOM 661 CD ARG A 40 19.155 2.710 -1.421 1.00 0.00 C ATOM 662 NE ARG A 40 19.273 3.989 -2.175 1.00 0.00 N ATOM 663 CZ ARG A 40 20.214 4.136 -3.067 1.00 0.00 C ATOM 664 NH1 ARG A 40 20.279 3.324 -4.087 1.00 0.00 N ATOM 665 NH2 ARG A 40 21.089 5.094 -2.940 1.00 0.00 N ATOM 0 H ARG A 40 18.959 -0.350 1.646 1.00 0.00 H new ATOM 0 HA ARG A 40 20.965 0.618 -0.274 1.00 0.00 H new ATOM 0 HB2 ARG A 40 18.568 1.477 0.708 1.00 0.00 H new ATOM 0 HB3 ARG A 40 19.602 2.239 1.901 1.00 0.00 H new ATOM 0 HG2 ARG A 40 19.655 3.922 0.298 1.00 0.00 H new ATOM 0 HG3 ARG A 40 20.991 2.964 -0.308 1.00 0.00 H new ATOM 0 HD2 ARG A 40 19.583 1.880 -1.982 1.00 0.00 H new ATOM 0 HD3 ARG A 40 18.112 2.460 -1.228 1.00 0.00 H new ATOM 0 HE ARG A 40 18.618 4.750 -1.994 1.00 0.00 H new ATOM 0 HH11 ARG A 40 19.594 2.575 -4.187 1.00 0.00 H new ATOM 0 HH12 ARG A 40 21.015 3.439 -4.784 1.00 0.00 H new ATOM 0 HH21 ARG A 40 21.038 5.729 -2.143 1.00 0.00 H new ATOM 0 HH22 ARG A 40 21.824 5.209 -3.637 1.00 0.00 H new ATOM 679 N SER A 41 21.619 0.785 2.939 1.00 0.00 N ATOM 680 CA SER A 41 22.760 1.000 3.880 1.00 0.00 C ATOM 681 C SER A 41 23.900 0.031 3.564 1.00 0.00 C ATOM 682 O SER A 41 25.053 0.310 3.829 1.00 0.00 O ATOM 683 CB SER A 41 22.196 0.716 5.269 1.00 0.00 C ATOM 684 OG SER A 41 20.893 1.274 5.374 1.00 0.00 O ATOM 0 H SER A 41 20.737 0.524 3.379 1.00 0.00 H new ATOM 0 HA SER A 41 23.166 2.009 3.802 1.00 0.00 H new ATOM 0 HB2 SER A 41 22.158 -0.359 5.445 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.848 1.141 6.032 1.00 0.00 H new ATOM 0 HG SER A 41 20.225 0.582 5.189 1.00 0.00 H new ATOM 791 N ASP A 49 23.783 8.615 -0.310 1.00 0.00 N ATOM 792 CA ASP A 49 22.763 8.899 0.742 1.00 0.00 C ATOM 793 C ASP A 49 23.113 10.194 1.483 1.00 0.00 C ATOM 794 O ASP A 49 22.245 10.909 1.945 1.00 0.00 O ATOM 795 CB ASP A 49 22.827 7.704 1.693 1.00 0.00 C ATOM 796 CG ASP A 49 21.660 7.769 2.678 1.00 0.00 C ATOM 797 OD1 ASP A 49 21.535 8.778 3.352 1.00 0.00 O ATOM 798 OD2 ASP A 49 20.909 6.810 2.742 1.00 0.00 O ATOM 0 HA ASP A 49 21.766 9.032 0.323 1.00 0.00 H new ATOM 0 HB2 ASP A 49 22.787 6.773 1.127 1.00 0.00 H new ATOM 0 HB3 ASP A 49 23.773 7.707 2.234 1.00 0.00 H new ATOM 803 N LEU A 50 24.378 10.499 1.595 1.00 0.00 N ATOM 804 CA LEU A 50 24.787 11.748 2.303 1.00 0.00 C ATOM 805 C LEU A 50 24.220 12.972 1.578 1.00 0.00 C ATOM 806 O LEU A 50 23.923 13.982 2.187 1.00 0.00 O ATOM 807 CB LEU A 50 26.318 11.754 2.252 1.00 0.00 C ATOM 808 CG LEU A 50 26.884 12.261 3.584 1.00 0.00 C ATOM 809 CD1 LEU A 50 26.355 13.669 3.869 1.00 0.00 C ATOM 810 CD2 LEU A 50 26.459 11.319 4.714 1.00 0.00 C ATOM 0 H LEU A 50 25.146 9.938 1.227 1.00 0.00 H new ATOM 0 HA LEU A 50 24.416 11.783 3.327 1.00 0.00 H new ATOM 0 HB2 LEU A 50 26.687 10.749 2.049 1.00 0.00 H new ATOM 0 HB3 LEU A 50 26.661 12.390 1.436 1.00 0.00 H new ATOM 0 HG LEU A 50 27.972 12.290 3.523 1.00 0.00 H new ATOM 0 HD11 LEU A 50 26.760 14.025 4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 50 26.661 14.342 3.068 1.00 0.00 H new ATOM 0 HD13 LEU A 50 25.267 13.644 3.926 1.00 0.00 H new ATOM 0 HD21 LEU A 50 26.862 11.681 5.660 1.00 0.00 H new ATOM 0 HD22 LEU A 50 25.371 11.287 4.771 1.00 0.00 H new ATOM 0 HD23 LEU A 50 26.841 10.318 4.516 1.00 0.00 H new ATOM 822 N GLN A 51 24.066 12.887 0.284 1.00 0.00 N ATOM 823 CA GLN A 51 23.516 14.045 -0.482 1.00 0.00 C ATOM 824 C GLN A 51 22.103 14.375 0.006 1.00 0.00 C ATOM 825 O GLN A 51 21.801 15.504 0.343 1.00 0.00 O ATOM 826 CB GLN A 51 23.484 13.581 -1.939 1.00 0.00 C ATOM 827 CG GLN A 51 23.309 14.792 -2.858 1.00 0.00 C ATOM 828 CD GLN A 51 23.839 14.456 -4.253 1.00 0.00 C ATOM 829 OE1 GLN A 51 25.027 14.278 -4.437 1.00 0.00 O ATOM 830 NE2 GLN A 51 23.003 14.362 -5.250 1.00 0.00 N ATOM 0 H GLN A 51 24.297 12.067 -0.276 1.00 0.00 H new ATOM 0 HA GLN A 51 24.117 14.946 -0.356 1.00 0.00 H new ATOM 0 HB2 GLN A 51 24.407 13.055 -2.184 1.00 0.00 H new ATOM 0 HB3 GLN A 51 22.666 12.876 -2.089 1.00 0.00 H new ATOM 0 HG2 GLN A 51 22.256 15.070 -2.915 1.00 0.00 H new ATOM 0 HG3 GLN A 51 23.844 15.650 -2.451 1.00 0.00 H new ATOM 0 HE21 GLN A 51 22.006 14.511 -5.095 1.00 0.00 H new ATOM 0 HE22 GLN A 51 23.346 14.139 -6.184 1.00 0.00 H new ATOM 839 N GLU A 52 21.240 13.397 0.053 1.00 0.00 N ATOM 840 CA GLU A 52 19.847 13.651 0.524 1.00 0.00 C ATOM 841 C GLU A 52 19.862 14.098 1.988 1.00 0.00 C ATOM 842 O GLU A 52 19.005 14.836 2.432 1.00 0.00 O ATOM 843 CB GLU A 52 19.124 12.311 0.380 1.00 0.00 C ATOM 844 CG GLU A 52 18.468 12.231 -1.000 1.00 0.00 C ATOM 845 CD GLU A 52 17.246 11.312 -0.931 1.00 0.00 C ATOM 846 OE1 GLU A 52 16.238 11.740 -0.395 1.00 0.00 O ATOM 847 OE2 GLU A 52 17.340 10.197 -1.419 1.00 0.00 O ATOM 0 H GLU A 52 21.438 12.433 -0.214 1.00 0.00 H new ATOM 0 HA GLU A 52 19.356 14.439 -0.047 1.00 0.00 H new ATOM 0 HB2 GLU A 52 19.829 11.490 0.507 1.00 0.00 H new ATOM 0 HB3 GLU A 52 18.369 12.207 1.160 1.00 0.00 H new ATOM 0 HG2 GLU A 52 18.170 13.226 -1.331 1.00 0.00 H new ATOM 0 HG3 GLU A 52 19.181 11.852 -1.732 1.00 0.00 H new ATOM 854 N ALA A 53 20.834 13.654 2.741 1.00 0.00 N ATOM 855 CA ALA A 53 20.910 14.052 4.178 1.00 0.00 C ATOM 856 C ALA A 53 21.291 15.529 4.298 1.00 0.00 C ATOM 857 O ALA A 53 20.698 16.273 5.053 1.00 0.00 O ATOM 858 CB ALA A 53 22.002 13.166 4.779 1.00 0.00 C ATOM 0 H ALA A 53 21.578 13.033 2.423 1.00 0.00 H new ATOM 0 HA ALA A 53 19.957 13.927 4.691 1.00 0.00 H new ATOM 0 HB1 ALA A 53 22.118 13.399 5.837 1.00 0.00 H new ATOM 0 HB2 ALA A 53 21.723 12.118 4.667 1.00 0.00 H new ATOM 0 HB3 ALA A 53 22.944 13.348 4.262 1.00 0.00 H new ATOM 864 N GLU A 54 22.278 15.959 3.557 1.00 0.00 N ATOM 865 CA GLU A 54 22.698 17.390 3.627 1.00 0.00 C ATOM 866 C GLU A 54 21.555 18.298 3.167 1.00 0.00 C ATOM 867 O GLU A 54 21.411 19.412 3.630 1.00 0.00 O ATOM 868 CB GLU A 54 23.891 17.503 2.676 1.00 0.00 C ATOM 869 CG GLU A 54 25.178 17.159 3.428 1.00 0.00 C ATOM 870 CD GLU A 54 26.338 17.974 2.854 1.00 0.00 C ATOM 871 OE1 GLU A 54 26.359 19.174 3.071 1.00 0.00 O ATOM 872 OE2 GLU A 54 27.188 17.383 2.206 1.00 0.00 O ATOM 0 H GLU A 54 22.811 15.382 2.907 1.00 0.00 H new ATOM 0 HA GLU A 54 22.958 17.695 4.641 1.00 0.00 H new ATOM 0 HB2 GLU A 54 23.760 16.828 1.830 1.00 0.00 H new ATOM 0 HB3 GLU A 54 23.953 18.513 2.271 1.00 0.00 H new ATOM 0 HG2 GLU A 54 25.060 17.373 4.490 1.00 0.00 H new ATOM 0 HG3 GLU A 54 25.390 16.093 3.340 1.00 0.00 H new ATOM 879 N LYS A 55 20.742 17.829 2.258 1.00 0.00 N ATOM 880 CA LYS A 55 19.607 18.665 1.767 1.00 0.00 C ATOM 881 C LYS A 55 18.519 18.760 2.840 1.00 0.00 C ATOM 882 O LYS A 55 17.874 19.780 2.994 1.00 0.00 O ATOM 883 CB LYS A 55 19.078 17.932 0.531 1.00 0.00 C ATOM 884 CG LYS A 55 19.781 18.465 -0.718 1.00 0.00 C ATOM 885 CD LYS A 55 18.807 18.454 -1.897 1.00 0.00 C ATOM 886 CE LYS A 55 19.211 19.533 -2.904 1.00 0.00 C ATOM 887 NZ LYS A 55 20.384 18.965 -3.626 1.00 0.00 N ATOM 0 H LYS A 55 20.814 16.904 1.834 1.00 0.00 H new ATOM 0 HA LYS A 55 19.916 19.684 1.535 1.00 0.00 H new ATOM 0 HB2 LYS A 55 19.251 16.860 0.629 1.00 0.00 H new ATOM 0 HB3 LYS A 55 18.001 18.075 0.444 1.00 0.00 H new ATOM 0 HG2 LYS A 55 20.142 19.478 -0.540 1.00 0.00 H new ATOM 0 HG3 LYS A 55 20.653 17.852 -0.947 1.00 0.00 H new ATOM 0 HD2 LYS A 55 18.811 17.475 -2.376 1.00 0.00 H new ATOM 0 HD3 LYS A 55 17.791 18.633 -1.545 1.00 0.00 H new ATOM 0 HE2 LYS A 55 18.395 19.757 -3.591 1.00 0.00 H new ATOM 0 HE3 LYS A 55 19.470 20.465 -2.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 21.259 19.377 -3.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 20.403 17.933 -3.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 20.310 19.188 -4.639 1.00 0.00 H new ATOM 901 N THR A 56 18.311 17.706 3.584 1.00 0.00 N ATOM 902 CA THR A 56 17.266 17.735 4.649 1.00 0.00 C ATOM 903 C THR A 56 17.761 18.542 5.852 1.00 0.00 C ATOM 904 O THR A 56 16.994 19.204 6.524 1.00 0.00 O ATOM 905 CB THR A 56 17.049 16.271 5.033 1.00 0.00 C ATOM 906 OG1 THR A 56 18.307 15.642 5.228 1.00 0.00 O ATOM 907 CG2 THR A 56 16.285 15.556 3.918 1.00 0.00 C ATOM 0 H THR A 56 18.820 16.826 3.500 1.00 0.00 H new ATOM 0 HA THR A 56 16.343 18.206 4.311 1.00 0.00 H new ATOM 0 HB THR A 56 16.471 16.220 5.956 1.00 0.00 H new ATOM 0 HG1 THR A 56 18.986 16.322 5.420 1.00 0.00 H new ATOM 0 HG21 THR A 56 16.131 14.513 4.193 1.00 0.00 H new ATOM 0 HG22 THR A 56 15.319 16.039 3.771 1.00 0.00 H new ATOM 0 HG23 THR A 56 16.860 15.606 2.993 1.00 0.00 H new