USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=11 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 29:sc= 0.569 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -64:sc= -1.17 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -2.46 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -114:sc= -0.375 USER MOD Single : A 27 GLN : amide:sc= -1.04 K(o=-1,f=-2!) 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= -0.158 X(o=-0.16,f=-0.16) USER MOD Single : A 37 GLN : amide:sc= -0.0266 K(o=-0.027,f=-1.6!) USER MOD Single : A 38 SER OG : rot -56:sc= 1.14 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 30:sc= 0.0689 USER MOD ----------------------------------------------------------------- ATOM 52 N THR A 5 -30.694 11.100 14.085 1.00 0.00 N ATOM 53 CA THR A 5 -29.281 11.502 13.826 1.00 0.00 C ATOM 54 C THR A 5 -28.360 10.284 13.926 1.00 0.00 C ATOM 55 O THR A 5 -27.355 10.197 13.247 1.00 0.00 O ATOM 56 CB THR A 5 -28.947 12.520 14.917 1.00 0.00 C ATOM 57 OG1 THR A 5 -30.020 13.441 15.048 1.00 0.00 O ATOM 58 CG2 THR A 5 -27.668 13.271 14.543 1.00 0.00 C ATOM 0 HA THR A 5 -29.148 11.921 12.828 1.00 0.00 H new ATOM 0 HB THR A 5 -28.796 12.002 15.864 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.861 13.001 14.803 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.431 13.996 15.321 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.846 12.562 14.445 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.815 13.790 13.596 1.00 0.00 H new ATOM 66 N THR A 6 -28.699 9.342 14.765 1.00 0.00 N ATOM 67 CA THR A 6 -27.847 8.123 14.911 1.00 0.00 C ATOM 68 C THR A 6 -27.599 7.482 13.541 1.00 0.00 C ATOM 69 O THR A 6 -26.608 6.809 13.330 1.00 0.00 O ATOM 70 CB THR A 6 -28.650 7.180 15.811 1.00 0.00 C ATOM 71 OG1 THR A 6 -27.915 5.980 16.010 1.00 0.00 O ATOM 72 CG2 THR A 6 -29.994 6.854 15.156 1.00 0.00 C ATOM 0 H THR A 6 -29.530 9.363 15.357 1.00 0.00 H new ATOM 0 HA THR A 6 -26.869 8.352 15.334 1.00 0.00 H new ATOM 0 HB THR A 6 -28.829 7.664 16.771 1.00 0.00 H new ATOM 0 HG1 THR A 6 -28.426 5.375 16.587 1.00 0.00 H new ATOM 0 HG21 THR A 6 -30.560 6.183 15.802 1.00 0.00 H new ATOM 0 HG22 THR A 6 -30.558 7.774 15.006 1.00 0.00 H new ATOM 0 HG23 THR A 6 -29.822 6.372 14.193 1.00 0.00 H new ATOM 80 N GLU A 7 -28.494 7.685 12.610 1.00 0.00 N ATOM 81 CA GLU A 7 -28.312 7.088 11.254 1.00 0.00 C ATOM 82 C GLU A 7 -27.104 7.717 10.556 1.00 0.00 C ATOM 83 O GLU A 7 -26.234 7.029 10.061 1.00 0.00 O ATOM 84 CB GLU A 7 -29.600 7.417 10.498 1.00 0.00 C ATOM 85 CG GLU A 7 -29.558 6.772 9.112 1.00 0.00 C ATOM 86 CD GLU A 7 -30.980 6.646 8.563 1.00 0.00 C ATOM 87 OE1 GLU A 7 -31.740 7.587 8.720 1.00 0.00 O ATOM 88 OE2 GLU A 7 -31.285 5.609 7.995 1.00 0.00 O ATOM 0 H GLU A 7 -29.343 8.238 12.730 1.00 0.00 H new ATOM 0 HA GLU A 7 -28.129 6.014 11.298 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -30.464 7.053 11.054 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -29.714 8.497 10.405 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -28.949 7.374 8.438 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -29.091 5.789 9.171 1.00 0.00 H new ATOM 95 N VAL A 8 -27.046 9.022 10.511 1.00 0.00 N ATOM 96 CA VAL A 8 -25.894 9.698 9.844 1.00 0.00 C ATOM 97 C VAL A 8 -24.588 9.338 10.559 1.00 0.00 C ATOM 98 O VAL A 8 -23.551 9.190 9.940 1.00 0.00 O ATOM 99 CB VAL A 8 -26.180 11.196 9.969 1.00 0.00 C ATOM 100 CG1 VAL A 8 -25.068 11.989 9.278 1.00 0.00 C ATOM 101 CG2 VAL A 8 -27.520 11.519 9.303 1.00 0.00 C ATOM 0 H VAL A 8 -27.746 9.649 10.907 1.00 0.00 H new ATOM 0 HA VAL A 8 -25.783 9.394 8.803 1.00 0.00 H new ATOM 0 HB VAL A 8 -26.221 11.468 11.024 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -25.272 13.056 9.367 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -24.112 11.762 9.750 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -25.027 11.715 8.224 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -27.723 12.586 9.393 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -27.478 11.245 8.249 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -28.315 10.956 9.793 1.00 0.00 H new ATOM 111 N ARG A 9 -24.632 9.195 11.856 1.00 0.00 N ATOM 112 CA ARG A 9 -23.394 8.843 12.613 1.00 0.00 C ATOM 113 C ARG A 9 -22.973 7.406 12.293 1.00 0.00 C ATOM 114 O ARG A 9 -21.812 7.127 12.058 1.00 0.00 O ATOM 115 CB ARG A 9 -23.780 8.975 14.089 1.00 0.00 C ATOM 116 CG ARG A 9 -22.662 9.693 14.848 1.00 0.00 C ATOM 117 CD ARG A 9 -23.254 10.436 16.050 1.00 0.00 C ATOM 118 NE ARG A 9 -22.654 11.797 15.996 1.00 0.00 N ATOM 119 CZ ARG A 9 -21.708 12.128 16.831 1.00 0.00 C ATOM 120 NH1 ARG A 9 -21.845 11.877 18.104 1.00 0.00 N ATOM 121 NH2 ARG A 9 -20.625 12.710 16.394 1.00 0.00 N ATOM 0 H ARG A 9 -25.471 9.306 12.425 1.00 0.00 H new ATOM 0 HA ARG A 9 -22.553 9.486 12.354 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -24.713 9.531 14.183 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -23.951 7.989 14.520 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -21.916 8.973 15.184 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -22.153 10.395 14.188 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -24.341 10.481 15.989 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -23.008 9.933 16.985 1.00 0.00 H new ATOM 0 HE ARG A 9 -22.983 12.472 15.305 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -22.692 11.422 18.446 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -21.106 12.136 18.757 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -20.518 12.906 15.399 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -19.886 12.969 17.048 1.00 0.00 H new ATOM 135 N GLU A 10 -23.908 6.494 12.281 1.00 0.00 N ATOM 136 CA GLU A 10 -23.566 5.073 11.975 1.00 0.00 C ATOM 137 C GLU A 10 -22.935 4.970 10.583 1.00 0.00 C ATOM 138 O GLU A 10 -21.942 4.295 10.391 1.00 0.00 O ATOM 139 CB GLU A 10 -24.899 4.325 12.015 1.00 0.00 C ATOM 140 CG GLU A 10 -24.640 2.830 12.212 1.00 0.00 C ATOM 141 CD GLU A 10 -25.925 2.147 12.684 1.00 0.00 C ATOM 142 OE1 GLU A 10 -26.983 2.525 12.209 1.00 0.00 O ATOM 143 OE2 GLU A 10 -25.829 1.258 13.513 1.00 0.00 O ATOM 0 H GLU A 10 -24.895 6.671 12.470 1.00 0.00 H new ATOM 0 HA GLU A 10 -22.847 4.660 12.683 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -25.518 4.707 12.826 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -25.449 4.491 11.089 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -24.300 2.383 11.278 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -23.846 2.681 12.944 1.00 0.00 H new ATOM 150 N ARG A 11 -23.503 5.637 9.615 1.00 0.00 N ATOM 151 CA ARG A 11 -22.936 5.581 8.235 1.00 0.00 C ATOM 152 C ARG A 11 -21.551 6.230 8.208 1.00 0.00 C ATOM 153 O ARG A 11 -20.695 5.858 7.428 1.00 0.00 O ATOM 154 CB ARG A 11 -23.917 6.372 7.368 1.00 0.00 C ATOM 155 CG ARG A 11 -25.083 5.468 6.959 1.00 0.00 C ATOM 156 CD ARG A 11 -25.503 5.793 5.523 1.00 0.00 C ATOM 157 NE ARG A 11 -26.990 5.727 5.535 1.00 0.00 N ATOM 158 CZ ARG A 11 -27.633 5.292 4.486 1.00 0.00 C ATOM 159 NH1 ARG A 11 -27.460 5.869 3.328 1.00 0.00 N ATOM 160 NH2 ARG A 11 -28.448 4.278 4.594 1.00 0.00 N ATOM 0 H ARG A 11 -24.335 6.218 9.719 1.00 0.00 H new ATOM 0 HA ARG A 11 -22.815 4.558 7.880 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -24.289 7.236 7.918 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -23.410 6.752 6.481 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -24.789 4.421 7.035 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -25.924 5.613 7.637 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -25.154 6.781 5.223 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -25.081 5.078 4.817 1.00 0.00 H new ATOM 0 HE ARG A 11 -27.507 6.022 6.364 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -26.822 6.660 3.243 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -27.963 5.529 2.508 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -28.582 3.826 5.498 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -28.951 3.938 3.774 1.00 0.00 H new ATOM 174 N ARG A 12 -21.325 7.198 9.055 1.00 0.00 N ATOM 175 CA ARG A 12 -19.994 7.875 9.081 1.00 0.00 C ATOM 176 C ARG A 12 -18.920 6.912 9.597 1.00 0.00 C ATOM 177 O ARG A 12 -17.780 6.961 9.180 1.00 0.00 O ATOM 178 CB ARG A 12 -20.165 9.052 10.043 1.00 0.00 C ATOM 179 CG ARG A 12 -19.074 10.091 9.779 1.00 0.00 C ATOM 180 CD ARG A 12 -19.034 11.096 10.933 1.00 0.00 C ATOM 181 NE ARG A 12 -20.311 11.855 10.828 1.00 0.00 N ATOM 182 CZ ARG A 12 -20.460 12.975 11.482 1.00 0.00 C ATOM 183 NH1 ARG A 12 -20.765 12.954 12.751 1.00 0.00 N ATOM 184 NH2 ARG A 12 -20.303 14.116 10.868 1.00 0.00 N ATOM 0 H ARG A 12 -22.004 7.550 9.730 1.00 0.00 H new ATOM 0 HA ARG A 12 -19.678 8.202 8.090 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -21.149 9.502 9.912 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -20.108 8.704 11.074 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -18.106 9.600 9.677 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -19.269 10.608 8.839 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -18.954 10.589 11.895 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -18.173 11.759 10.849 1.00 0.00 H new ATOM 0 HE ARG A 12 -21.069 11.500 10.245 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -20.887 12.063 13.232 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -20.881 13.829 13.262 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -20.064 14.133 9.877 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -20.420 14.991 11.380 1.00 0.00 H new ATOM 198 N ARG A 13 -19.276 6.040 10.501 1.00 0.00 N ATOM 199 CA ARG A 13 -18.278 5.073 11.047 1.00 0.00 C ATOM 200 C ARG A 13 -18.055 3.923 10.060 1.00 0.00 C ATOM 201 O ARG A 13 -16.974 3.374 9.967 1.00 0.00 O ATOM 202 CB ARG A 13 -18.898 4.553 12.344 1.00 0.00 C ATOM 203 CG ARG A 13 -17.789 4.139 13.313 1.00 0.00 C ATOM 204 CD ARG A 13 -18.317 3.068 14.269 1.00 0.00 C ATOM 205 NE ARG A 13 -19.295 3.778 15.140 1.00 0.00 N ATOM 206 CZ ARG A 13 -18.973 4.084 16.367 1.00 0.00 C ATOM 207 NH1 ARG A 13 -19.144 3.213 17.323 1.00 0.00 N ATOM 208 NH2 ARG A 13 -18.479 5.262 16.636 1.00 0.00 N ATOM 0 H ARG A 13 -20.217 5.955 10.886 1.00 0.00 H new ATOM 0 HA ARG A 13 -17.306 5.537 11.216 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -19.521 5.325 12.796 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -19.547 3.703 12.133 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -16.932 3.756 12.759 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -17.442 5.005 13.877 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -18.793 2.252 13.724 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -17.510 2.631 14.857 1.00 0.00 H new ATOM 0 HE ARG A 13 -20.216 4.025 14.777 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -19.529 2.293 17.111 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -18.892 3.452 18.282 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -18.345 5.942 15.888 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -18.227 5.503 17.595 1.00 0.00 H new ATOM 222 N SER A 14 -19.070 3.554 9.328 1.00 0.00 N ATOM 223 CA SER A 14 -18.925 2.436 8.346 1.00 0.00 C ATOM 224 C SER A 14 -17.859 2.771 7.299 1.00 0.00 C ATOM 225 O SER A 14 -17.228 1.892 6.749 1.00 0.00 O ATOM 226 CB SER A 14 -20.293 2.281 7.678 1.00 0.00 C ATOM 227 OG SER A 14 -21.238 3.138 8.308 1.00 0.00 O ATOM 0 H SER A 14 -19.997 3.978 9.366 1.00 0.00 H new ATOM 0 HA SER A 14 -18.611 1.516 8.839 1.00 0.00 H new ATOM 0 HB2 SER A 14 -20.219 2.523 6.618 1.00 0.00 H new ATOM 0 HB3 SER A 14 -20.626 1.245 7.746 1.00 0.00 H new ATOM 0 HG SER A 14 -21.365 2.857 9.238 1.00 0.00 H new ATOM 233 N TYR A 15 -17.673 4.037 7.005 1.00 0.00 N ATOM 234 CA TYR A 15 -16.658 4.443 5.976 1.00 0.00 C ATOM 235 C TYR A 15 -15.392 3.575 6.072 1.00 0.00 C ATOM 236 O TYR A 15 -14.732 3.317 5.083 1.00 0.00 O ATOM 237 CB TYR A 15 -16.355 5.921 6.278 1.00 0.00 C ATOM 238 CG TYR A 15 -15.208 6.044 7.259 1.00 0.00 C ATOM 239 CD1 TYR A 15 -15.387 5.683 8.600 1.00 0.00 C ATOM 240 CD2 TYR A 15 -13.967 6.524 6.824 1.00 0.00 C ATOM 241 CE1 TYR A 15 -14.325 5.800 9.504 1.00 0.00 C ATOM 242 CE2 TYR A 15 -12.906 6.643 7.730 1.00 0.00 C ATOM 243 CZ TYR A 15 -13.085 6.281 9.070 1.00 0.00 C ATOM 244 OH TYR A 15 -12.038 6.397 9.962 1.00 0.00 O ATOM 0 H TYR A 15 -18.182 4.810 7.434 1.00 0.00 H new ATOM 0 HA TYR A 15 -17.028 4.308 4.960 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -16.107 6.442 5.354 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -17.243 6.403 6.687 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -16.345 5.314 8.937 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -13.828 6.802 5.790 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -14.463 5.519 10.538 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.949 7.014 7.395 1.00 0.00 H new ATOM 0 HH TYR A 15 -11.249 6.745 9.497 1.00 0.00 H new ATOM 254 N LEU A 16 -15.061 3.111 7.248 1.00 0.00 N ATOM 255 CA LEU A 16 -13.855 2.249 7.397 1.00 0.00 C ATOM 256 C LEU A 16 -14.124 1.134 8.400 1.00 0.00 C ATOM 257 O LEU A 16 -13.295 0.817 9.230 1.00 0.00 O ATOM 258 CB LEU A 16 -12.753 3.170 7.907 1.00 0.00 C ATOM 259 CG LEU A 16 -11.397 2.631 7.449 1.00 0.00 C ATOM 260 CD1 LEU A 16 -10.430 3.795 7.231 1.00 0.00 C ATOM 261 CD2 LEU A 16 -10.832 1.694 8.520 1.00 0.00 C ATOM 0 H LEU A 16 -15.574 3.292 8.111 1.00 0.00 H new ATOM 0 HA LEU A 16 -13.578 1.774 6.456 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -12.903 4.181 7.528 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -12.786 3.229 8.995 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.522 2.084 6.515 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.464 3.409 6.905 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -10.831 4.463 6.468 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.305 4.344 8.164 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.866 1.310 8.194 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.708 2.242 9.454 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -11.519 0.863 8.675 1.00 0.00 H new ATOM 273 N THR A 17 -15.277 0.532 8.327 1.00 0.00 N ATOM 274 CA THR A 17 -15.595 -0.572 9.277 1.00 0.00 C ATOM 275 C THR A 17 -14.521 -1.667 9.188 1.00 0.00 C ATOM 276 O THR A 17 -14.027 -2.125 10.200 1.00 0.00 O ATOM 277 CB THR A 17 -16.962 -1.120 8.846 1.00 0.00 C ATOM 278 OG1 THR A 17 -17.601 -0.196 7.977 1.00 0.00 O ATOM 279 CG2 THR A 17 -17.834 -1.344 10.083 1.00 0.00 C ATOM 0 H THR A 17 -16.011 0.754 7.654 1.00 0.00 H new ATOM 0 HA THR A 17 -15.618 -0.224 10.310 1.00 0.00 H new ATOM 0 HB THR A 17 -16.820 -2.065 8.322 1.00 0.00 H new ATOM 0 HG1 THR A 17 -18.472 -0.552 7.704 1.00 0.00 H new ATOM 0 HG21 THR A 17 -18.805 -1.733 9.778 1.00 0.00 H new ATOM 0 HG22 THR A 17 -17.348 -2.060 10.746 1.00 0.00 H new ATOM 0 HG23 THR A 17 -17.971 -0.399 10.608 1.00 0.00 H new ATOM 287 N PRO A 18 -14.186 -2.051 7.979 1.00 0.00 N ATOM 288 CA PRO A 18 -13.163 -3.086 7.768 1.00 0.00 C ATOM 289 C PRO A 18 -11.793 -2.431 7.637 1.00 0.00 C ATOM 290 O PRO A 18 -11.382 -2.044 6.560 1.00 0.00 O ATOM 291 CB PRO A 18 -13.583 -3.725 6.451 1.00 0.00 C ATOM 292 CG PRO A 18 -14.370 -2.671 5.721 1.00 0.00 C ATOM 293 CD PRO A 18 -14.714 -1.571 6.702 1.00 0.00 C ATOM 0 HA PRO A 18 -13.090 -3.807 8.583 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.714 -4.036 5.872 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.187 -4.616 6.623 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.789 -2.271 4.890 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -15.278 -3.100 5.298 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -14.259 -0.624 6.414 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -15.790 -1.405 6.753 1.00 0.00 H new ATOM 301 N VAL A 19 -11.090 -2.291 8.721 1.00 0.00 N ATOM 302 CA VAL A 19 -9.752 -1.644 8.653 1.00 0.00 C ATOM 303 C VAL A 19 -8.718 -2.607 8.066 1.00 0.00 C ATOM 304 O VAL A 19 -7.586 -2.242 7.812 1.00 0.00 O ATOM 305 CB VAL A 19 -9.402 -1.294 10.097 1.00 0.00 C ATOM 306 CG1 VAL A 19 -8.030 -0.616 10.147 1.00 0.00 C ATOM 307 CG2 VAL A 19 -10.461 -0.347 10.670 1.00 0.00 C ATOM 0 H VAL A 19 -11.381 -2.595 9.650 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.758 -0.763 8.011 1.00 0.00 H new ATOM 0 HB VAL A 19 -9.375 -2.208 10.690 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.784 -0.368 11.180 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.275 -1.293 9.747 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.053 0.296 9.550 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.208 -0.099 11.701 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -10.493 0.566 10.075 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -11.436 -0.833 10.642 1.00 0.00 H new ATOM 317 N ARG A 20 -9.105 -3.829 7.855 1.00 0.00 N ATOM 318 CA ARG A 20 -8.166 -4.845 7.283 1.00 0.00 C ATOM 319 C ARG A 20 -7.427 -4.277 6.064 1.00 0.00 C ATOM 320 O ARG A 20 -6.318 -4.674 5.763 1.00 0.00 O ATOM 321 CB ARG A 20 -9.059 -6.017 6.865 1.00 0.00 C ATOM 322 CG ARG A 20 -10.246 -5.494 6.048 1.00 0.00 C ATOM 323 CD ARG A 20 -10.821 -6.626 5.191 1.00 0.00 C ATOM 324 NE ARG A 20 -10.573 -6.206 3.782 1.00 0.00 N ATOM 325 CZ ARG A 20 -9.743 -6.883 3.037 1.00 0.00 C ATOM 326 NH1 ARG A 20 -8.456 -6.775 3.230 1.00 0.00 N ATOM 327 NH2 ARG A 20 -10.198 -7.666 2.099 1.00 0.00 N ATOM 0 H ARG A 20 -10.042 -4.178 8.055 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.402 -5.142 8.001 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.485 -6.732 6.275 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.417 -6.547 7.748 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.015 -5.103 6.715 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.926 -4.669 5.411 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.333 -7.575 5.412 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.886 -6.763 5.381 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.052 -5.390 3.401 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.100 -6.162 3.963 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.807 -7.304 2.648 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.203 -7.749 1.947 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.549 -8.195 1.517 1.00 0.00 H new ATOM 341 N ASP A 21 -8.030 -3.352 5.365 1.00 0.00 N ATOM 342 CA ASP A 21 -7.354 -2.763 4.172 1.00 0.00 C ATOM 343 C ASP A 21 -6.280 -1.781 4.620 1.00 0.00 C ATOM 344 O ASP A 21 -5.264 -1.605 3.975 1.00 0.00 O ATOM 345 CB ASP A 21 -8.459 -2.043 3.396 1.00 0.00 C ATOM 346 CG ASP A 21 -7.892 -1.506 2.081 1.00 0.00 C ATOM 347 OD1 ASP A 21 -7.263 -0.462 2.113 1.00 0.00 O ATOM 348 OD2 ASP A 21 -8.098 -2.149 1.064 1.00 0.00 O ATOM 0 H ASP A 21 -8.958 -2.980 5.567 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.862 -3.518 3.558 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -9.283 -2.728 3.196 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -8.862 -1.224 3.992 1.00 0.00 H new ATOM 353 N GLU A 22 -6.506 -1.151 5.727 1.00 0.00 N ATOM 354 CA GLU A 22 -5.521 -0.177 6.259 1.00 0.00 C ATOM 355 C GLU A 22 -4.329 -0.920 6.862 1.00 0.00 C ATOM 356 O GLU A 22 -3.205 -0.457 6.815 1.00 0.00 O ATOM 357 CB GLU A 22 -6.272 0.603 7.338 1.00 0.00 C ATOM 358 CG GLU A 22 -5.701 2.019 7.438 1.00 0.00 C ATOM 359 CD GLU A 22 -5.922 2.562 8.851 1.00 0.00 C ATOM 360 OE1 GLU A 22 -5.061 2.347 9.687 1.00 0.00 O ATOM 361 OE2 GLU A 22 -6.948 3.182 9.073 1.00 0.00 O ATOM 0 H GLU A 22 -7.343 -1.269 6.297 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.129 0.483 5.485 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.334 0.644 7.098 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.182 0.095 8.298 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.637 2.010 7.203 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.183 2.669 6.708 1.00 0.00 H new ATOM 368 N GLU A 23 -4.568 -2.075 7.425 1.00 0.00 N ATOM 369 CA GLU A 23 -3.452 -2.858 8.032 1.00 0.00 C ATOM 370 C GLU A 23 -2.633 -3.539 6.933 1.00 0.00 C ATOM 371 O GLU A 23 -1.423 -3.634 7.014 1.00 0.00 O ATOM 372 CB GLU A 23 -4.133 -3.902 8.918 1.00 0.00 C ATOM 373 CG GLU A 23 -3.101 -4.524 9.861 1.00 0.00 C ATOM 374 CD GLU A 23 -3.810 -5.446 10.856 1.00 0.00 C ATOM 375 OE1 GLU A 23 -4.278 -4.947 11.865 1.00 0.00 O ATOM 376 OE2 GLU A 23 -3.870 -6.635 10.591 1.00 0.00 O ATOM 0 H GLU A 23 -5.488 -2.510 7.491 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.766 -2.230 8.600 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.934 -3.439 9.494 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.590 -4.676 8.301 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.363 -5.087 9.289 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.562 -3.741 10.395 1.00 0.00 H new ATOM 383 N SER A 24 -3.284 -4.009 5.903 1.00 0.00 N ATOM 384 CA SER A 24 -2.547 -4.680 4.793 1.00 0.00 C ATOM 385 C SER A 24 -1.632 -3.676 4.089 1.00 0.00 C ATOM 386 O SER A 24 -0.483 -3.958 3.812 1.00 0.00 O ATOM 387 CB SER A 24 -3.631 -5.179 3.838 1.00 0.00 C ATOM 388 OG SER A 24 -3.145 -6.309 3.126 1.00 0.00 O ATOM 0 H SER A 24 -4.295 -3.957 5.782 1.00 0.00 H new ATOM 0 HA SER A 24 -1.915 -5.494 5.149 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.529 -5.445 4.396 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.910 -4.388 3.142 1.00 0.00 H new ATOM 0 HG SER A 24 -3.838 -6.633 2.514 1.00 0.00 H new ATOM 394 N GLU A 25 -2.133 -2.504 3.800 1.00 0.00 N ATOM 395 CA GLU A 25 -1.293 -1.479 3.116 1.00 0.00 C ATOM 396 C GLU A 25 -0.146 -1.042 4.031 1.00 0.00 C ATOM 397 O GLU A 25 0.969 -0.841 3.592 1.00 0.00 O ATOM 398 CB GLU A 25 -2.236 -0.308 2.841 1.00 0.00 C ATOM 399 CG GLU A 25 -1.534 0.716 1.945 1.00 0.00 C ATOM 400 CD GLU A 25 -2.493 1.869 1.638 1.00 0.00 C ATOM 401 OE1 GLU A 25 -3.584 1.596 1.167 1.00 0.00 O ATOM 402 OE2 GLU A 25 -2.117 3.004 1.881 1.00 0.00 O ATOM 0 H GLU A 25 -3.088 -2.213 4.008 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.842 -1.860 2.200 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -3.146 -0.666 2.358 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.536 0.159 3.779 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.640 1.095 2.439 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.210 0.242 1.018 1.00 0.00 H new ATOM 409 N SER A 26 -0.413 -0.894 5.302 1.00 0.00 N ATOM 410 CA SER A 26 0.661 -0.472 6.248 1.00 0.00 C ATOM 411 C SER A 26 1.637 -1.625 6.487 1.00 0.00 C ATOM 412 O SER A 26 2.814 -1.419 6.713 1.00 0.00 O ATOM 413 CB SER A 26 -0.069 -0.110 7.541 1.00 0.00 C ATOM 414 OG SER A 26 -1.027 -1.117 7.837 1.00 0.00 O ATOM 0 H SER A 26 -1.328 -1.047 5.726 1.00 0.00 H new ATOM 0 HA SER A 26 1.245 0.364 5.863 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.643 -0.017 8.361 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.561 0.857 7.436 1.00 0.00 H new ATOM 0 HG SER A 26 -1.929 -0.741 7.767 1.00 0.00 H new ATOM 420 N GLN A 27 1.157 -2.840 6.439 1.00 0.00 N ATOM 421 CA GLN A 27 2.056 -4.011 6.663 1.00 0.00 C ATOM 422 C GLN A 27 3.126 -4.072 5.571 1.00 0.00 C ATOM 423 O GLN A 27 4.305 -4.173 5.848 1.00 0.00 O ATOM 424 CB GLN A 27 1.142 -5.235 6.589 1.00 0.00 C ATOM 425 CG GLN A 27 1.907 -6.472 7.065 1.00 0.00 C ATOM 426 CD GLN A 27 2.627 -7.114 5.878 1.00 0.00 C ATOM 427 OE1 GLN A 27 2.082 -7.202 4.796 1.00 0.00 O ATOM 428 NE2 GLN A 27 3.839 -7.572 6.036 1.00 0.00 N ATOM 0 H GLN A 27 0.181 -3.072 6.254 1.00 0.00 H new ATOM 0 HA GLN A 27 2.580 -3.952 7.617 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.258 -5.080 7.208 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.794 -5.381 5.567 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.628 -6.194 7.834 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.219 -7.187 7.517 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.298 -7.499 6.944 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.328 -8.003 5.251 1.00 0.00 H new ATOM 437 N ARG A 28 2.723 -4.011 4.329 1.00 0.00 N ATOM 438 CA ARG A 28 3.717 -4.065 3.216 1.00 0.00 C ATOM 439 C ARG A 28 4.652 -2.855 3.283 1.00 0.00 C ATOM 440 O ARG A 28 5.852 -2.979 3.141 1.00 0.00 O ATOM 441 CB ARG A 28 2.882 -4.028 1.934 1.00 0.00 C ATOM 442 CG ARG A 28 3.665 -4.682 0.796 1.00 0.00 C ATOM 443 CD ARG A 28 3.256 -4.049 -0.537 1.00 0.00 C ATOM 444 NE ARG A 28 1.852 -4.493 -0.758 1.00 0.00 N ATOM 445 CZ ARG A 28 1.519 -5.066 -1.882 1.00 0.00 C ATOM 446 NH1 ARG A 28 1.127 -4.340 -2.893 1.00 0.00 N ATOM 447 NH2 ARG A 28 1.575 -6.364 -1.994 1.00 0.00 N ATOM 0 H ARG A 28 1.749 -3.926 4.037 1.00 0.00 H new ATOM 0 HA ARG A 28 4.345 -4.955 3.267 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.938 -4.551 2.087 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.638 -2.997 1.676 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.735 -4.555 0.957 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.470 -5.754 0.776 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.325 -2.962 -0.496 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.907 -4.379 -1.347 1.00 0.00 H new ATOM 0 HE ARG A 28 1.151 -4.349 -0.031 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.081 -3.325 -2.804 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.867 -4.788 -3.772 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.879 -6.932 -1.203 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.315 -6.812 -2.873 1.00 0.00 H new ATOM 461 N LYS A 29 4.109 -1.687 3.498 1.00 0.00 N ATOM 462 CA LYS A 29 4.966 -0.467 3.575 1.00 0.00 C ATOM 463 C LYS A 29 5.837 -0.511 4.833 1.00 0.00 C ATOM 464 O LYS A 29 6.945 -0.013 4.850 1.00 0.00 O ATOM 465 CB LYS A 29 3.984 0.706 3.642 1.00 0.00 C ATOM 466 CG LYS A 29 4.461 1.828 2.716 1.00 0.00 C ATOM 467 CD LYS A 29 3.417 2.946 2.690 1.00 0.00 C ATOM 468 CE LYS A 29 3.637 3.878 3.884 1.00 0.00 C ATOM 469 NZ LYS A 29 3.347 5.243 3.364 1.00 0.00 N ATOM 0 H LYS A 29 3.110 -1.524 3.624 1.00 0.00 H new ATOM 0 HA LYS A 29 5.642 -0.383 2.724 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.988 0.377 3.348 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.909 1.073 4.666 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.418 2.218 3.062 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.620 1.441 1.710 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.493 3.507 1.758 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.414 2.522 2.726 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.976 3.622 4.712 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.658 3.807 4.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.476 5.939 4.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.996 5.461 2.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.366 5.283 3.021 1.00 0.00 H new ATOM 483 N ALA A 30 5.343 -1.107 5.886 1.00 0.00 N ATOM 484 CA ALA A 30 6.142 -1.185 7.146 1.00 0.00 C ATOM 485 C ALA A 30 7.321 -2.146 6.965 1.00 0.00 C ATOM 486 O ALA A 30 8.403 -1.915 7.468 1.00 0.00 O ATOM 487 CB ALA A 30 5.171 -1.719 8.200 1.00 0.00 C ATOM 0 H ALA A 30 4.422 -1.543 5.929 1.00 0.00 H new ATOM 0 HA ALA A 30 6.560 -0.219 7.431 1.00 0.00 H new ATOM 0 HB1 ALA A 30 5.685 -1.805 9.158 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.329 -1.034 8.300 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.806 -2.700 7.895 1.00 0.00 H new ATOM 493 N ARG A 31 7.118 -3.220 6.250 1.00 0.00 N ATOM 494 CA ARG A 31 8.227 -4.196 6.036 1.00 0.00 C ATOM 495 C ARG A 31 9.271 -3.607 5.083 1.00 0.00 C ATOM 496 O ARG A 31 10.450 -3.880 5.196 1.00 0.00 O ATOM 497 CB ARG A 31 7.563 -5.424 5.411 1.00 0.00 C ATOM 498 CG ARG A 31 8.211 -6.694 5.967 1.00 0.00 C ATOM 499 CD ARG A 31 7.429 -7.922 5.490 1.00 0.00 C ATOM 500 NE ARG A 31 8.336 -8.608 4.528 1.00 0.00 N ATOM 501 CZ ARG A 31 8.682 -9.850 4.730 1.00 0.00 C ATOM 502 NH1 ARG A 31 7.786 -10.796 4.656 1.00 0.00 N ATOM 503 NH2 ARG A 31 9.923 -10.146 5.005 1.00 0.00 N ATOM 0 H ARG A 31 6.233 -3.464 5.805 1.00 0.00 H new ATOM 0 HA ARG A 31 8.744 -4.442 6.963 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.495 -5.423 5.628 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.668 -5.395 4.326 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.248 -6.760 5.637 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.225 -6.660 7.056 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.172 -8.575 6.324 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.493 -7.633 5.012 1.00 0.00 H new ATOM 0 HE ARG A 31 8.687 -8.107 3.712 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.816 -10.564 4.440 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.055 -11.767 4.814 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.623 -9.406 5.062 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.193 -11.117 5.163 1.00 0.00 H new ATOM 517 N SER A 32 8.845 -2.801 4.147 1.00 0.00 N ATOM 518 CA SER A 32 9.813 -2.193 3.188 1.00 0.00 C ATOM 519 C SER A 32 10.663 -1.137 3.896 1.00 0.00 C ATOM 520 O SER A 32 11.870 -1.099 3.752 1.00 0.00 O ATOM 521 CB SER A 32 8.948 -1.547 2.106 1.00 0.00 C ATOM 522 OG SER A 32 9.724 -1.368 0.929 1.00 0.00 O ATOM 0 H SER A 32 7.870 -2.538 4.005 1.00 0.00 H new ATOM 0 HA SER A 32 10.501 -2.930 2.773 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.083 -2.175 1.893 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.567 -0.587 2.454 1.00 0.00 H new ATOM 0 HG SER A 32 9.172 -0.955 0.233 1.00 0.00 H new ATOM 528 N ARG A 33 10.044 -0.280 4.664 1.00 0.00 N ATOM 529 CA ARG A 33 10.817 0.774 5.385 1.00 0.00 C ATOM 530 C ARG A 33 11.790 0.127 6.374 1.00 0.00 C ATOM 531 O ARG A 33 12.919 0.555 6.518 1.00 0.00 O ATOM 532 CB ARG A 33 9.767 1.604 6.130 1.00 0.00 C ATOM 533 CG ARG A 33 9.601 2.960 5.441 1.00 0.00 C ATOM 534 CD ARG A 33 8.716 2.801 4.202 1.00 0.00 C ATOM 535 NE ARG A 33 8.161 4.159 3.951 1.00 0.00 N ATOM 536 CZ ARG A 33 8.292 4.710 2.775 1.00 0.00 C ATOM 537 NH1 ARG A 33 7.576 4.281 1.771 1.00 0.00 N ATOM 538 NH2 ARG A 33 9.136 5.689 2.604 1.00 0.00 N ATOM 0 H ARG A 33 9.037 -0.264 4.823 1.00 0.00 H new ATOM 0 HA ARG A 33 11.410 1.387 4.707 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.815 1.074 6.146 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.070 1.746 7.167 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.154 3.677 6.130 1.00 0.00 H new ATOM 0 HG3 ARG A 33 10.576 3.356 5.156 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.292 2.446 3.348 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.921 2.075 4.375 1.00 0.00 H new ATOM 0 HE ARG A 33 7.678 4.659 4.698 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.915 3.516 1.906 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.678 4.711 0.852 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.694 6.024 3.389 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.238 6.119 1.685 1.00 0.00 H new ATOM 552 N GLN A 34 11.360 -0.901 7.056 1.00 0.00 N ATOM 553 CA GLN A 34 12.261 -1.578 8.036 1.00 0.00 C ATOM 554 C GLN A 34 13.481 -2.158 7.316 1.00 0.00 C ATOM 555 O GLN A 34 14.598 -2.049 7.783 1.00 0.00 O ATOM 556 CB GLN A 34 11.416 -2.698 8.646 1.00 0.00 C ATOM 557 CG GLN A 34 12.038 -3.142 9.972 1.00 0.00 C ATOM 558 CD GLN A 34 11.867 -2.035 11.013 1.00 0.00 C ATOM 559 OE1 GLN A 34 12.833 -1.440 11.448 1.00 0.00 O ATOM 560 NE2 GLN A 34 10.670 -1.731 11.434 1.00 0.00 N ATOM 0 H GLN A 34 10.425 -1.301 6.978 1.00 0.00 H new ATOM 0 HA GLN A 34 12.635 -0.892 8.796 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.396 -2.351 8.809 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.360 -3.542 7.958 1.00 0.00 H new ATOM 0 HG2 GLN A 34 11.562 -4.059 10.320 1.00 0.00 H new ATOM 0 HG3 GLN A 34 13.096 -3.364 9.833 1.00 0.00 H new ATOM 0 HE21 GLN A 34 9.859 -2.230 11.069 1.00 0.00 H new ATOM 0 HE22 GLN A 34 10.545 -0.994 12.128 1.00 0.00 H new ATOM 569 N ALA A 35 13.275 -2.773 6.182 1.00 0.00 N ATOM 570 CA ALA A 35 14.422 -3.359 5.429 1.00 0.00 C ATOM 571 C ALA A 35 15.403 -2.256 5.022 1.00 0.00 C ATOM 572 O ALA A 35 16.600 -2.459 4.985 1.00 0.00 O ATOM 573 CB ALA A 35 13.800 -4.006 4.192 1.00 0.00 C ATOM 0 H ALA A 35 12.362 -2.895 5.744 1.00 0.00 H new ATOM 0 HA ALA A 35 14.981 -4.080 6.025 1.00 0.00 H new ATOM 0 HB1 ALA A 35 14.584 -4.460 3.586 1.00 0.00 H new ATOM 0 HB2 ALA A 35 13.090 -4.773 4.501 1.00 0.00 H new ATOM 0 HB3 ALA A 35 13.282 -3.247 3.606 1.00 0.00 H new ATOM 579 N ARG A 36 14.901 -1.089 4.716 1.00 0.00 N ATOM 580 CA ARG A 36 15.801 0.031 4.312 1.00 0.00 C ATOM 581 C ARG A 36 16.695 0.436 5.487 1.00 0.00 C ATOM 582 O ARG A 36 17.876 0.673 5.327 1.00 0.00 O ATOM 583 CB ARG A 36 14.867 1.178 3.927 1.00 0.00 C ATOM 584 CG ARG A 36 15.657 2.252 3.178 1.00 0.00 C ATOM 585 CD ARG A 36 15.032 3.625 3.439 1.00 0.00 C ATOM 586 NE ARG A 36 14.221 3.914 2.224 1.00 0.00 N ATOM 587 CZ ARG A 36 14.013 5.150 1.857 1.00 0.00 C ATOM 588 NH1 ARG A 36 13.152 5.887 2.504 1.00 0.00 N ATOM 589 NH2 ARG A 36 14.667 5.648 0.844 1.00 0.00 N ATOM 0 H ARG A 36 13.906 -0.863 4.728 1.00 0.00 H new ATOM 0 HA ARG A 36 16.460 -0.246 3.489 1.00 0.00 H new ATOM 0 HB2 ARG A 36 14.056 0.806 3.301 1.00 0.00 H new ATOM 0 HB3 ARG A 36 14.410 1.604 4.820 1.00 0.00 H new ATOM 0 HG2 ARG A 36 16.697 2.247 3.504 1.00 0.00 H new ATOM 0 HG3 ARG A 36 15.657 2.039 2.109 1.00 0.00 H new ATOM 0 HD2 ARG A 36 14.411 3.613 4.335 1.00 0.00 H new ATOM 0 HD3 ARG A 36 15.798 4.385 3.593 1.00 0.00 H new ATOM 0 HE ARG A 36 13.828 3.147 1.679 1.00 0.00 H new ATOM 0 HH11 ARG A 36 12.641 5.498 3.297 1.00 0.00 H new ATOM 0 HH12 ARG A 36 12.990 6.852 2.217 1.00 0.00 H new ATOM 0 HH21 ARG A 36 15.340 5.072 0.339 1.00 0.00 H new ATOM 0 HH22 ARG A 36 14.505 6.613 0.557 1.00 0.00 H new ATOM 603 N GLN A 37 16.139 0.516 6.667 1.00 0.00 N ATOM 604 CA GLN A 37 16.955 0.905 7.856 1.00 0.00 C ATOM 605 C GLN A 37 18.088 -0.104 8.065 1.00 0.00 C ATOM 606 O GLN A 37 19.226 0.263 8.288 1.00 0.00 O ATOM 607 CB GLN A 37 15.983 0.874 9.036 1.00 0.00 C ATOM 608 CG GLN A 37 15.480 2.292 9.320 1.00 0.00 C ATOM 609 CD GLN A 37 14.637 2.291 10.596 1.00 0.00 C ATOM 610 OE1 GLN A 37 14.776 1.417 11.430 1.00 0.00 O ATOM 611 NE2 GLN A 37 13.762 3.240 10.787 1.00 0.00 N ATOM 0 H GLN A 37 15.155 0.329 6.860 1.00 0.00 H new ATOM 0 HA GLN A 37 17.416 1.886 7.739 1.00 0.00 H new ATOM 0 HB2 GLN A 37 15.143 0.217 8.812 1.00 0.00 H new ATOM 0 HB3 GLN A 37 16.478 0.469 9.918 1.00 0.00 H new ATOM 0 HG2 GLN A 37 16.324 2.973 9.430 1.00 0.00 H new ATOM 0 HG3 GLN A 37 14.886 2.653 8.480 1.00 0.00 H new ATOM 0 HE21 GLN A 37 13.645 3.974 10.088 1.00 0.00 H new ATOM 0 HE22 GLN A 37 13.195 3.248 11.635 1.00 0.00 H new ATOM 620 N SER A 38 17.785 -1.374 7.989 1.00 0.00 N ATOM 621 CA SER A 38 18.843 -2.409 8.178 1.00 0.00 C ATOM 622 C SER A 38 19.954 -2.214 7.143 1.00 0.00 C ATOM 623 O SER A 38 21.124 -2.353 7.440 1.00 0.00 O ATOM 624 CB SER A 38 18.136 -3.747 7.963 1.00 0.00 C ATOM 625 OG SER A 38 17.861 -3.914 6.578 1.00 0.00 O ATOM 0 H SER A 38 16.850 -1.738 7.804 1.00 0.00 H new ATOM 0 HA SER A 38 19.308 -2.352 9.162 1.00 0.00 H new ATOM 0 HB2 SER A 38 18.761 -4.564 8.323 1.00 0.00 H new ATOM 0 HB3 SER A 38 17.209 -3.778 8.536 1.00 0.00 H new ATOM 0 HG SER A 38 17.336 -3.152 6.254 1.00 0.00 H new ATOM 631 N ARG A 39 19.593 -1.887 5.931 1.00 0.00 N ATOM 632 CA ARG A 39 20.624 -1.675 4.875 1.00 0.00 C ATOM 633 C ARG A 39 21.465 -0.441 5.212 1.00 0.00 C ATOM 634 O ARG A 39 22.645 -0.384 4.927 1.00 0.00 O ATOM 635 CB ARG A 39 19.835 -1.451 3.583 1.00 0.00 C ATOM 636 CG ARG A 39 20.519 -2.189 2.431 1.00 0.00 C ATOM 637 CD ARG A 39 19.924 -3.592 2.298 1.00 0.00 C ATOM 638 NE ARG A 39 18.578 -3.383 1.697 1.00 0.00 N ATOM 639 CZ ARG A 39 18.006 -4.345 1.025 1.00 0.00 C ATOM 640 NH1 ARG A 39 17.264 -5.221 1.644 1.00 0.00 N ATOM 641 NH2 ARG A 39 18.177 -4.430 -0.266 1.00 0.00 N ATOM 0 H ARG A 39 18.628 -1.758 5.627 1.00 0.00 H new ATOM 0 HA ARG A 39 21.309 -2.519 4.787 1.00 0.00 H new ATOM 0 HB2 ARG A 39 18.813 -1.810 3.702 1.00 0.00 H new ATOM 0 HB3 ARG A 39 19.775 -0.385 3.361 1.00 0.00 H new ATOM 0 HG2 ARG A 39 20.386 -1.636 1.501 1.00 0.00 H new ATOM 0 HG3 ARG A 39 21.592 -2.253 2.612 1.00 0.00 H new ATOM 0 HD2 ARG A 39 20.545 -4.226 1.665 1.00 0.00 H new ATOM 0 HD3 ARG A 39 19.851 -4.084 3.268 1.00 0.00 H new ATOM 0 HE ARG A 39 18.103 -2.488 1.810 1.00 0.00 H new ATOM 0 HH11 ARG A 39 17.131 -5.154 2.653 1.00 0.00 H new ATOM 0 HH12 ARG A 39 16.817 -5.973 1.119 1.00 0.00 H new ATOM 0 HH21 ARG A 39 18.758 -3.745 -0.750 1.00 0.00 H new ATOM 0 HH22 ARG A 39 17.730 -5.182 -0.791 1.00 0.00 H new ATOM 655 N ARG A 40 20.864 0.545 5.824 1.00 0.00 N ATOM 656 CA ARG A 40 21.624 1.776 6.189 1.00 0.00 C ATOM 657 C ARG A 40 22.755 1.421 7.156 1.00 0.00 C ATOM 658 O ARG A 40 23.883 1.842 6.988 1.00 0.00 O ATOM 659 CB ARG A 40 20.603 2.690 6.867 1.00 0.00 C ATOM 660 CG ARG A 40 21.114 4.132 6.843 1.00 0.00 C ATOM 661 CD ARG A 40 20.152 5.027 7.628 1.00 0.00 C ATOM 662 NE ARG A 40 20.433 6.408 7.147 1.00 0.00 N ATOM 663 CZ ARG A 40 19.615 6.987 6.311 1.00 0.00 C ATOM 664 NH1 ARG A 40 19.786 6.845 5.026 1.00 0.00 N ATOM 665 NH2 ARG A 40 18.625 7.709 6.763 1.00 0.00 N ATOM 0 H ARG A 40 19.879 0.551 6.087 1.00 0.00 H new ATOM 0 HA ARG A 40 22.080 2.255 5.323 1.00 0.00 H new ATOM 0 HB2 ARG A 40 19.643 2.624 6.354 1.00 0.00 H new ATOM 0 HB3 ARG A 40 20.438 2.369 7.895 1.00 0.00 H new ATOM 0 HG2 ARG A 40 22.112 4.183 7.278 1.00 0.00 H new ATOM 0 HG3 ARG A 40 21.197 4.483 5.814 1.00 0.00 H new ATOM 0 HD2 ARG A 40 19.114 4.748 7.444 1.00 0.00 H new ATOM 0 HD3 ARG A 40 20.320 4.941 8.702 1.00 0.00 H new ATOM 0 HE ARG A 40 21.265 6.901 7.471 1.00 0.00 H new ATOM 0 HH11 ARG A 40 20.559 6.281 4.674 1.00 0.00 H new ATOM 0 HH12 ARG A 40 19.146 7.298 4.373 1.00 0.00 H new ATOM 0 HH21 ARG A 40 18.492 7.820 7.768 1.00 0.00 H new ATOM 0 HH22 ARG A 40 17.985 8.162 6.111 1.00 0.00 H new ATOM 679 N SER A 41 22.462 0.645 8.166 1.00 0.00 N ATOM 680 CA SER A 41 23.522 0.256 9.144 1.00 0.00 C ATOM 681 C SER A 41 24.633 -0.515 8.427 1.00 0.00 C ATOM 682 O SER A 41 25.784 -0.124 8.443 1.00 0.00 O ATOM 683 CB SER A 41 22.818 -0.643 10.157 1.00 0.00 C ATOM 684 OG SER A 41 22.529 0.106 11.330 1.00 0.00 O ATOM 0 H SER A 41 21.535 0.264 8.357 1.00 0.00 H new ATOM 0 HA SER A 41 23.984 1.120 9.621 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.897 -1.040 9.730 1.00 0.00 H new ATOM 0 HB3 SER A 41 23.449 -1.497 10.403 1.00 0.00 H new ATOM 0 HG SER A 41 22.075 -0.469 11.982 1.00 0.00 H new ATOM 791 N ASP A 49 26.020 -6.268 -1.928 1.00 0.00 N ATOM 792 CA ASP A 49 25.170 -5.257 -2.625 1.00 0.00 C ATOM 793 C ASP A 49 25.122 -5.548 -4.128 1.00 0.00 C ATOM 794 O ASP A 49 24.119 -5.326 -4.779 1.00 0.00 O ATOM 795 CB ASP A 49 25.853 -3.915 -2.361 1.00 0.00 C ATOM 796 CG ASP A 49 24.792 -2.843 -2.104 1.00 0.00 C ATOM 797 OD1 ASP A 49 24.202 -2.865 -1.036 1.00 0.00 O ATOM 798 OD2 ASP A 49 24.588 -2.018 -2.979 1.00 0.00 O ATOM 0 HA ASP A 49 24.140 -5.268 -2.267 1.00 0.00 H new ATOM 0 HB2 ASP A 49 26.518 -3.997 -1.501 1.00 0.00 H new ATOM 0 HB3 ASP A 49 26.469 -3.634 -3.215 1.00 0.00 H new ATOM 803 N LEU A 50 26.197 -6.042 -4.683 1.00 0.00 N ATOM 804 CA LEU A 50 26.210 -6.346 -6.144 1.00 0.00 C ATOM 805 C LEU A 50 25.190 -7.441 -6.465 1.00 0.00 C ATOM 806 O LEU A 50 24.486 -7.376 -7.454 1.00 0.00 O ATOM 807 CB LEU A 50 27.630 -6.833 -6.439 1.00 0.00 C ATOM 808 CG LEU A 50 27.784 -7.077 -7.941 1.00 0.00 C ATOM 809 CD1 LEU A 50 27.704 -5.744 -8.687 1.00 0.00 C ATOM 810 CD2 LEU A 50 29.140 -7.732 -8.214 1.00 0.00 C ATOM 0 H LEU A 50 27.065 -6.248 -4.189 1.00 0.00 H new ATOM 0 HA LEU A 50 25.945 -5.478 -6.747 1.00 0.00 H new ATOM 0 HB2 LEU A 50 28.357 -6.093 -6.104 1.00 0.00 H new ATOM 0 HB3 LEU A 50 27.833 -7.751 -5.888 1.00 0.00 H new ATOM 0 HG LEU A 50 26.985 -7.734 -8.285 1.00 0.00 H new ATOM 0 HD11 LEU A 50 27.814 -5.919 -9.757 1.00 0.00 H new ATOM 0 HD12 LEU A 50 26.739 -5.276 -8.493 1.00 0.00 H new ATOM 0 HD13 LEU A 50 28.502 -5.086 -8.343 1.00 0.00 H new ATOM 0 HD21 LEU A 50 29.251 -7.906 -9.284 1.00 0.00 H new ATOM 0 HD22 LEU A 50 29.938 -7.074 -7.869 1.00 0.00 H new ATOM 0 HD23 LEU A 50 29.198 -8.682 -7.684 1.00 0.00 H new ATOM 822 N GLN A 51 25.106 -8.448 -5.637 1.00 0.00 N ATOM 823 CA GLN A 51 24.132 -9.550 -5.892 1.00 0.00 C ATOM 824 C GLN A 51 22.700 -9.046 -5.688 1.00 0.00 C ATOM 825 O GLN A 51 21.808 -9.360 -6.451 1.00 0.00 O ATOM 826 CB GLN A 51 24.472 -10.630 -4.865 1.00 0.00 C ATOM 827 CG GLN A 51 24.240 -12.012 -5.482 1.00 0.00 C ATOM 828 CD GLN A 51 24.309 -13.078 -4.387 1.00 0.00 C ATOM 829 OE1 GLN A 51 23.306 -13.428 -3.799 1.00 0.00 O ATOM 830 NE2 GLN A 51 25.461 -13.613 -4.087 1.00 0.00 N ATOM 0 H GLN A 51 25.670 -8.555 -4.794 1.00 0.00 H new ATOM 0 HA GLN A 51 24.195 -9.927 -6.913 1.00 0.00 H new ATOM 0 HB2 GLN A 51 25.510 -10.531 -4.548 1.00 0.00 H new ATOM 0 HB3 GLN A 51 23.854 -10.509 -3.975 1.00 0.00 H new ATOM 0 HG2 GLN A 51 23.268 -12.044 -5.974 1.00 0.00 H new ATOM 0 HG3 GLN A 51 24.991 -12.211 -6.246 1.00 0.00 H new ATOM 0 HE21 GLN A 51 26.304 -13.319 -4.581 1.00 0.00 H new ATOM 0 HE22 GLN A 51 25.519 -14.325 -3.359 1.00 0.00 H new ATOM 839 N GLU A 52 22.477 -8.266 -4.664 1.00 0.00 N ATOM 840 CA GLU A 52 21.104 -7.741 -4.408 1.00 0.00 C ATOM 841 C GLU A 52 20.650 -6.859 -5.574 1.00 0.00 C ATOM 842 O GLU A 52 19.525 -6.944 -6.027 1.00 0.00 O ATOM 843 CB GLU A 52 21.224 -6.915 -3.126 1.00 0.00 C ATOM 844 CG GLU A 52 20.784 -7.761 -1.929 1.00 0.00 C ATOM 845 CD GLU A 52 19.280 -7.596 -1.712 1.00 0.00 C ATOM 846 OE1 GLU A 52 18.539 -7.778 -2.665 1.00 0.00 O ATOM 847 OE2 GLU A 52 18.892 -7.289 -0.596 1.00 0.00 O ATOM 0 H GLU A 52 23.186 -7.970 -3.994 1.00 0.00 H new ATOM 0 HA GLU A 52 20.370 -8.540 -4.308 1.00 0.00 H new ATOM 0 HB2 GLU A 52 22.253 -6.582 -2.991 1.00 0.00 H new ATOM 0 HB3 GLU A 52 20.606 -6.020 -3.199 1.00 0.00 H new ATOM 0 HG2 GLU A 52 21.024 -8.810 -2.104 1.00 0.00 H new ATOM 0 HG3 GLU A 52 21.327 -7.455 -1.035 1.00 0.00 H new ATOM 854 N ALA A 53 21.517 -6.013 -6.063 1.00 0.00 N ATOM 855 CA ALA A 53 21.137 -5.125 -7.201 1.00 0.00 C ATOM 856 C ALA A 53 20.792 -5.964 -8.433 1.00 0.00 C ATOM 857 O ALA A 53 19.865 -5.664 -9.161 1.00 0.00 O ATOM 858 CB ALA A 53 22.374 -4.266 -7.466 1.00 0.00 C ATOM 0 H ALA A 53 22.472 -5.898 -5.724 1.00 0.00 H new ATOM 0 HA ALA A 53 20.261 -4.517 -6.975 1.00 0.00 H new ATOM 0 HB1 ALA A 53 22.173 -3.584 -8.292 1.00 0.00 H new ATOM 0 HB2 ALA A 53 22.616 -3.691 -6.572 1.00 0.00 H new ATOM 0 HB3 ALA A 53 23.216 -4.909 -7.723 1.00 0.00 H new ATOM 864 N GLU A 54 21.531 -7.014 -8.673 1.00 0.00 N ATOM 865 CA GLU A 54 21.248 -7.876 -9.857 1.00 0.00 C ATOM 866 C GLU A 54 19.996 -8.721 -9.608 1.00 0.00 C ATOM 867 O GLU A 54 19.267 -9.053 -10.522 1.00 0.00 O ATOM 868 CB GLU A 54 22.480 -8.771 -10.003 1.00 0.00 C ATOM 869 CG GLU A 54 23.592 -7.998 -10.715 1.00 0.00 C ATOM 870 CD GLU A 54 24.582 -8.983 -11.337 1.00 0.00 C ATOM 871 OE1 GLU A 54 25.234 -9.690 -10.586 1.00 0.00 O ATOM 872 OE2 GLU A 54 24.672 -9.015 -12.553 1.00 0.00 O ATOM 0 H GLU A 54 22.320 -7.312 -8.099 1.00 0.00 H new ATOM 0 HA GLU A 54 21.063 -7.291 -10.758 1.00 0.00 H new ATOM 0 HB2 GLU A 54 22.822 -9.100 -9.022 1.00 0.00 H new ATOM 0 HB3 GLU A 54 22.226 -9.667 -10.569 1.00 0.00 H new ATOM 0 HG2 GLU A 54 23.167 -7.357 -11.487 1.00 0.00 H new ATOM 0 HG3 GLU A 54 24.106 -7.347 -10.008 1.00 0.00 H new ATOM 879 N LYS A 55 19.745 -9.073 -8.376 1.00 0.00 N ATOM 880 CA LYS A 55 18.540 -9.898 -8.062 1.00 0.00 C ATOM 881 C LYS A 55 17.269 -9.053 -8.188 1.00 0.00 C ATOM 882 O LYS A 55 16.251 -9.514 -8.664 1.00 0.00 O ATOM 883 CB LYS A 55 18.738 -10.355 -6.616 1.00 0.00 C ATOM 884 CG LYS A 55 18.201 -11.778 -6.451 1.00 0.00 C ATOM 885 CD LYS A 55 18.665 -12.346 -5.108 1.00 0.00 C ATOM 886 CE LYS A 55 18.330 -13.837 -5.041 1.00 0.00 C ATOM 887 NZ LYS A 55 16.910 -13.891 -4.595 1.00 0.00 N ATOM 0 H LYS A 55 20.322 -8.825 -7.572 1.00 0.00 H new ATOM 0 HA LYS A 55 18.429 -10.740 -8.745 1.00 0.00 H new ATOM 0 HB2 LYS A 55 19.796 -10.322 -6.355 1.00 0.00 H new ATOM 0 HB3 LYS A 55 18.220 -9.679 -5.936 1.00 0.00 H new ATOM 0 HG2 LYS A 55 17.112 -11.775 -6.500 1.00 0.00 H new ATOM 0 HG3 LYS A 55 18.555 -12.409 -7.267 1.00 0.00 H new ATOM 0 HD2 LYS A 55 19.738 -12.198 -4.990 1.00 0.00 H new ATOM 0 HD3 LYS A 55 18.178 -11.816 -4.289 1.00 0.00 H new ATOM 0 HE2 LYS A 55 18.457 -14.315 -6.012 1.00 0.00 H new ATOM 0 HE3 LYS A 55 18.984 -14.358 -4.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 16.606 -14.883 -4.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 16.821 -13.435 -3.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 16.311 -13.393 -5.284 1.00 0.00 H new ATOM 901 N THR A 56 17.323 -7.818 -7.761 1.00 0.00 N ATOM 902 CA THR A 56 16.118 -6.942 -7.854 1.00 0.00 C ATOM 903 C THR A 56 15.696 -6.771 -9.316 1.00 0.00 C ATOM 904 O THR A 56 14.545 -6.947 -9.664 1.00 0.00 O ATOM 905 CB THR A 56 16.555 -5.600 -7.262 1.00 0.00 C ATOM 906 OG1 THR A 56 17.856 -5.279 -7.733 1.00 0.00 O ATOM 907 CG2 THR A 56 16.572 -5.696 -5.735 1.00 0.00 C ATOM 0 H THR A 56 18.148 -7.379 -7.353 1.00 0.00 H new ATOM 0 HA THR A 56 15.263 -7.362 -7.325 1.00 0.00 H new ATOM 0 HB THR A 56 15.855 -4.822 -7.567 1.00 0.00 H new ATOM 0 HG1 THR A 56 17.988 -5.671 -8.621 1.00 0.00 H new ATOM 0 HG21 THR A 56 16.883 -4.740 -5.314 1.00 0.00 H new ATOM 0 HG22 THR A 56 15.573 -5.943 -5.375 1.00 0.00 H new ATOM 0 HG23 THR A 56 17.271 -6.473 -5.427 1.00 0.00 H new