USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 346 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 Set 1.1: A 48 CYS SG : rot -170:sc= -0.887 USER MOD Set 1.2: A 51 CYS SG : rot 180:sc= -0.0092! USER MOD Set 1.3: A 64 HIS : no HD1:sc= 0 X(o=-0.9,f=-0.91) USER MOD Set 2.1: A 20 CYS SG : rot -129:sc= -0.404 USER MOD Set 2.2: A 23 CYS SG : rot 180:sc= -0.364 USER MOD Set 2.3: A 36 HIS : no HD1:sc= -0.0272 X(o=-0.79,f=-0.78) USER MOD Single : A 16 LYS NZ :NH3+ -143:sc=-0.00407 (180deg=-0.183) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.133) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 130:sc= 0.756 USER MOD Single : A 30 LYS NZ :NH3+ -167:sc=-0.00928 (180deg=-0.206) USER MOD Single : A 32 ASN : amide:sc= -2.1! K(o=-2.1!,f=-0.8) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 159:sc= -0.0783 (180deg=-0.613) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.0192 X(o=-0.019,f=-0.019) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 ASN : amide:sc= -0.0243 K(o=-0.024,f=-1.9!) USER MOD Single : A 60 ASN : amide:sc= -0.974 K(o=-0.97,f=-0.39) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 THR OG1 : rot 78:sc= 0.331 USER MOD Single : A 65 THR OG1 : rot -20:sc= 0.551 USER MOD ----------------------------------------------------------------- ATOM 73 N LYS A 16 43.687 -10.318 16.457 1.00 1.00 N ATOM 74 CA LYS A 16 42.786 -10.088 15.314 1.00 1.00 C ATOM 75 C LYS A 16 43.560 -10.277 14.000 1.00 1.00 C ATOM 76 O LYS A 16 43.990 -9.300 13.386 1.00 1.00 O ATOM 77 CB LYS A 16 42.192 -8.652 15.372 1.00 1.00 C ATOM 78 CG LYS A 16 40.956 -8.600 16.304 1.00 1.00 C ATOM 79 CD LYS A 16 41.378 -8.687 17.782 1.00 1.00 C ATOM 80 CE LYS A 16 40.207 -8.278 18.687 1.00 1.00 C ATOM 81 NZ LYS A 16 40.067 -6.799 18.654 1.00 1.00 N ATOM 0 HA LYS A 16 41.968 -10.807 15.361 1.00 1.00 H new ATOM 0 HB2 LYS A 16 42.950 -7.955 15.729 1.00 1.00 H new ATOM 0 HB3 LYS A 16 41.910 -8.331 14.369 1.00 1.00 H new ATOM 0 HG2 LYS A 16 40.405 -7.675 16.133 1.00 1.00 H new ATOM 0 HG3 LYS A 16 40.281 -9.422 16.065 1.00 1.00 H new ATOM 0 HD2 LYS A 16 41.694 -9.703 18.019 1.00 1.00 H new ATOM 0 HD3 LYS A 16 42.233 -8.036 17.964 1.00 1.00 H new ATOM 0 HE2 LYS A 16 39.286 -8.752 18.348 1.00 1.00 H new ATOM 0 HE3 LYS A 16 40.383 -8.617 19.708 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 39.798 -6.455 19.598 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 40.972 -6.371 18.374 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 39.332 -6.535 17.967 1.00 1.00 H new ATOM 95 N PRO A 17 43.738 -11.489 13.548 1.00 1.00 N ATOM 96 CA PRO A 17 44.471 -11.754 12.277 1.00 1.00 C ATOM 97 C PRO A 17 43.625 -11.409 11.045 1.00 1.00 C ATOM 98 O PRO A 17 44.140 -11.325 9.930 1.00 1.00 O ATOM 99 CB PRO A 17 44.807 -13.259 12.358 1.00 1.00 C ATOM 100 CG PRO A 17 43.722 -13.852 13.214 1.00 1.00 C ATOM 101 CD PRO A 17 43.273 -12.746 14.182 1.00 1.00 C ATOM 0 HA PRO A 17 45.362 -11.136 12.167 1.00 1.00 H new ATOM 0 HB2 PRO A 17 44.822 -13.714 11.368 1.00 1.00 H new ATOM 0 HB3 PRO A 17 45.791 -13.421 12.798 1.00 1.00 H new ATOM 0 HG2 PRO A 17 42.888 -14.193 12.601 1.00 1.00 H new ATOM 0 HG3 PRO A 17 44.091 -14.720 13.761 1.00 1.00 H new ATOM 0 HD2 PRO A 17 42.191 -12.748 14.313 1.00 1.00 H new ATOM 0 HD3 PRO A 17 43.714 -12.879 15.170 1.00 1.00 H new ATOM 109 N TYR A 18 42.324 -11.220 11.249 1.00 1.00 N ATOM 110 CA TYR A 18 41.408 -10.897 10.137 1.00 1.00 C ATOM 111 C TYR A 18 40.836 -9.496 10.284 1.00 1.00 C ATOM 112 O TYR A 18 39.936 -9.248 11.087 1.00 1.00 O ATOM 113 CB TYR A 18 40.266 -11.918 10.113 1.00 1.00 C ATOM 114 CG TYR A 18 40.830 -13.317 9.918 1.00 1.00 C ATOM 115 CD1 TYR A 18 41.322 -13.707 8.664 1.00 1.00 C ATOM 116 CD2 TYR A 18 40.860 -14.223 10.988 1.00 1.00 C ATOM 117 CE1 TYR A 18 41.839 -14.999 8.483 1.00 1.00 C ATOM 118 CE2 TYR A 18 41.378 -15.511 10.806 1.00 1.00 C ATOM 119 CZ TYR A 18 41.869 -15.899 9.556 1.00 1.00 C ATOM 120 OH TYR A 18 42.375 -17.172 9.378 1.00 1.00 O ATOM 0 H TYR A 18 41.874 -11.282 12.162 1.00 1.00 H new ATOM 0 HA TYR A 18 41.969 -10.938 9.203 1.00 1.00 H new ATOM 0 HB2 TYR A 18 39.703 -11.870 11.045 1.00 1.00 H new ATOM 0 HB3 TYR A 18 39.571 -11.681 9.308 1.00 1.00 H new ATOM 0 HD1 TYR A 18 41.303 -13.013 7.837 1.00 1.00 H new ATOM 0 HD2 TYR A 18 40.482 -13.926 11.955 1.00 1.00 H new ATOM 0 HE1 TYR A 18 42.214 -15.300 7.516 1.00 1.00 H new ATOM 0 HE2 TYR A 18 41.398 -16.206 11.633 1.00 1.00 H new ATOM 0 HH TYR A 18 42.323 -17.666 10.223 1.00 1.00 H new ATOM 130 N LYS A 19 41.365 -8.564 9.499 1.00 1.00 N ATOM 131 CA LYS A 19 40.908 -7.177 9.539 1.00 1.00 C ATOM 132 C LYS A 19 40.868 -6.606 8.131 1.00 1.00 C ATOM 133 O LYS A 19 41.612 -7.026 7.245 1.00 1.00 O ATOM 134 CB LYS A 19 41.847 -6.355 10.435 1.00 1.00 C ATOM 135 CG LYS A 19 43.298 -6.533 9.985 1.00 1.00 C ATOM 136 CD LYS A 19 44.244 -5.870 11.001 1.00 1.00 C ATOM 137 CE LYS A 19 45.686 -6.274 10.690 1.00 1.00 C ATOM 138 NZ LYS A 19 46.099 -5.675 9.391 1.00 1.00 N ATOM 0 H LYS A 19 42.111 -8.742 8.827 1.00 1.00 H new ATOM 0 HA LYS A 19 39.901 -7.134 9.955 1.00 1.00 H new ATOM 0 HB2 LYS A 19 41.572 -5.301 10.392 1.00 1.00 H new ATOM 0 HB3 LYS A 19 41.739 -6.670 11.473 1.00 1.00 H new ATOM 0 HG2 LYS A 19 43.533 -7.594 9.894 1.00 1.00 H new ATOM 0 HG3 LYS A 19 43.440 -6.090 8.999 1.00 1.00 H new ATOM 0 HD2 LYS A 19 44.141 -4.786 10.957 1.00 1.00 H new ATOM 0 HD3 LYS A 19 43.980 -6.175 12.014 1.00 1.00 H new ATOM 0 HE2 LYS A 19 46.350 -5.936 11.486 1.00 1.00 H new ATOM 0 HE3 LYS A 19 45.769 -7.360 10.645 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 47.119 -5.819 9.251 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 45.575 -6.131 8.617 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 45.891 -4.656 9.397 1.00 1.00 H new ATOM 152 N CYS A 20 39.986 -5.637 7.909 1.00 1.00 N ATOM 153 CA CYS A 20 39.850 -5.031 6.589 1.00 1.00 C ATOM 154 C CYS A 20 40.926 -3.981 6.349 1.00 1.00 C ATOM 155 O CYS A 20 40.874 -2.885 6.906 1.00 1.00 O ATOM 156 CB CYS A 20 38.472 -4.387 6.468 1.00 1.00 C ATOM 157 SG CYS A 20 38.210 -3.845 4.764 1.00 1.00 S ATOM 0 H CYS A 20 39.360 -5.257 8.619 1.00 1.00 H new ATOM 0 HA CYS A 20 39.966 -5.813 5.839 1.00 1.00 H new ATOM 0 HB2 CYS A 20 37.699 -5.099 6.758 1.00 1.00 H new ATOM 0 HB3 CYS A 20 38.394 -3.538 7.147 1.00 1.00 H new ATOM 0 HG CYS A 20 37.820 -2.605 4.758 1.00 1.00 H new ATOM 162 N ASP A 21 41.902 -4.313 5.508 1.00 1.00 N ATOM 163 CA ASP A 21 42.981 -3.382 5.197 1.00 1.00 C ATOM 164 C ASP A 21 42.417 -2.143 4.499 1.00 1.00 C ATOM 165 O ASP A 21 42.971 -1.048 4.585 1.00 1.00 O ATOM 166 CB ASP A 21 44.041 -4.051 4.305 1.00 1.00 C ATOM 167 CG ASP A 21 43.408 -4.604 3.030 1.00 1.00 C ATOM 168 OD1 ASP A 21 42.217 -4.861 3.043 1.00 1.00 O ATOM 169 OD2 ASP A 21 44.129 -4.762 2.056 1.00 1.00 O ATOM 0 H ASP A 21 41.967 -5.213 5.033 1.00 1.00 H new ATOM 0 HA ASP A 21 43.457 -3.083 6.131 1.00 1.00 H new ATOM 0 HB2 ASP A 21 44.815 -3.328 4.048 1.00 1.00 H new ATOM 0 HB3 ASP A 21 44.528 -4.857 4.854 1.00 1.00 H new ATOM 174 N ARG A 22 41.297 -2.307 3.803 1.00 1.00 N ATOM 175 CA ARG A 22 40.656 -1.200 3.094 1.00 1.00 C ATOM 176 C ARG A 22 40.068 -0.193 4.087 1.00 1.00 C ATOM 177 O ARG A 22 39.777 0.951 3.738 1.00 1.00 O ATOM 178 CB ARG A 22 39.542 -1.741 2.181 1.00 1.00 C ATOM 179 CG ARG A 22 40.045 -2.959 1.387 1.00 1.00 C ATOM 180 CD ARG A 22 41.264 -2.582 0.533 1.00 1.00 C ATOM 181 NE ARG A 22 41.011 -1.334 -0.179 1.00 1.00 N ATOM 182 CZ ARG A 22 41.930 -0.787 -0.971 1.00 1.00 C ATOM 183 NH1 ARG A 22 43.089 -1.371 -1.131 1.00 1.00 N ATOM 184 NH2 ARG A 22 41.667 0.334 -1.591 1.00 1.00 N ATOM 0 H ARG A 22 40.811 -3.199 3.713 1.00 1.00 H new ATOM 0 HA ARG A 22 41.408 -0.694 2.488 1.00 1.00 H new ATOM 0 HB2 ARG A 22 38.676 -2.022 2.780 1.00 1.00 H new ATOM 0 HB3 ARG A 22 39.215 -0.961 1.494 1.00 1.00 H new ATOM 0 HG2 ARG A 22 40.310 -3.763 2.073 1.00 1.00 H new ATOM 0 HG3 ARG A 22 39.248 -3.336 0.746 1.00 1.00 H new ATOM 0 HD2 ARG A 22 42.144 -2.476 1.168 1.00 1.00 H new ATOM 0 HD3 ARG A 22 41.479 -3.379 -0.179 1.00 1.00 H new ATOM 0 HE ARG A 22 40.109 -0.870 -0.067 1.00 1.00 H new ATOM 0 HH11 ARG A 22 43.290 -2.247 -0.648 1.00 1.00 H new ATOM 0 HH12 ARG A 22 43.792 -0.951 -1.738 1.00 1.00 H new ATOM 0 HH21 ARG A 22 40.761 0.785 -1.466 1.00 1.00 H new ATOM 0 HH22 ARG A 22 42.368 0.757 -2.199 1.00 1.00 H new ATOM 198 N CYS A 23 39.892 -0.629 5.331 1.00 1.00 N ATOM 199 CA CYS A 23 39.334 0.224 6.385 1.00 1.00 C ATOM 200 C CYS A 23 40.121 0.044 7.673 1.00 1.00 C ATOM 201 O CYS A 23 41.155 -0.621 7.703 1.00 1.00 O ATOM 202 CB CYS A 23 37.867 -0.140 6.616 1.00 1.00 C ATOM 203 SG CYS A 23 36.998 -0.148 5.030 1.00 1.00 S ATOM 0 H CYS A 23 40.128 -1.572 5.639 1.00 1.00 H new ATOM 0 HA CYS A 23 39.402 1.267 6.074 1.00 1.00 H new ATOM 0 HB2 CYS A 23 37.793 -1.119 7.089 1.00 1.00 H new ATOM 0 HB3 CYS A 23 37.404 0.577 7.294 1.00 1.00 H new ATOM 0 HG CYS A 23 35.750 -0.459 5.220 1.00 1.00 H new ATOM 208 N GLN A 24 39.643 0.646 8.758 1.00 1.00 N ATOM 209 CA GLN A 24 40.317 0.554 10.060 1.00 1.00 C ATOM 210 C GLN A 24 39.707 -0.539 10.938 1.00 1.00 C ATOM 211 O GLN A 24 40.323 -0.954 11.920 1.00 1.00 O ATOM 212 CB GLN A 24 40.232 1.904 10.782 1.00 1.00 C ATOM 213 CG GLN A 24 38.768 2.326 10.949 1.00 1.00 C ATOM 214 CD GLN A 24 38.694 3.684 11.644 1.00 1.00 C ATOM 215 OE1 GLN A 24 39.556 4.010 12.460 1.00 1.00 O ATOM 216 NE2 GLN A 24 37.711 4.497 11.367 1.00 1.00 N ATOM 0 H GLN A 24 38.790 1.205 8.767 1.00 1.00 H new ATOM 0 HA GLN A 24 41.360 0.293 9.879 1.00 1.00 H new ATOM 0 HB2 GLN A 24 40.711 1.833 11.759 1.00 1.00 H new ATOM 0 HB3 GLN A 24 40.774 2.662 10.216 1.00 1.00 H new ATOM 0 HG2 GLN A 24 38.283 2.380 9.975 1.00 1.00 H new ATOM 0 HG3 GLN A 24 38.230 1.579 11.533 1.00 1.00 H new ATOM 0 HE21 GLN A 24 36.998 4.224 10.690 1.00 1.00 H new ATOM 0 HE22 GLN A 24 37.656 5.406 11.827 1.00 1.00 H new ATOM 225 N ALA A 25 38.514 -1.008 10.592 1.00 1.00 N ATOM 226 CA ALA A 25 37.829 -2.046 11.356 1.00 1.00 C ATOM 227 C ALA A 25 38.668 -3.314 11.454 1.00 1.00 C ATOM 228 O ALA A 25 39.473 -3.627 10.576 1.00 1.00 O ATOM 229 CB ALA A 25 36.489 -2.381 10.695 1.00 1.00 C ATOM 0 H ALA A 25 37.995 -0.681 9.777 1.00 1.00 H new ATOM 0 HA ALA A 25 37.665 -1.662 12.363 1.00 1.00 H new ATOM 0 HB1 ALA A 25 35.983 -3.156 11.270 1.00 1.00 H new ATOM 0 HB2 ALA A 25 35.865 -1.488 10.663 1.00 1.00 H new ATOM 0 HB3 ALA A 25 36.663 -2.738 9.680 1.00 1.00 H new ATOM 235 N SER A 26 38.490 -4.059 12.539 1.00 1.00 N ATOM 236 CA SER A 26 39.230 -5.311 12.767 1.00 1.00 C ATOM 237 C SER A 26 38.284 -6.434 13.183 1.00 1.00 C ATOM 238 O SER A 26 37.229 -6.185 13.767 1.00 1.00 O ATOM 239 CB SER A 26 40.288 -5.097 13.849 1.00 1.00 C ATOM 240 OG SER A 26 41.240 -4.144 13.392 1.00 1.00 O ATOM 0 H SER A 26 37.836 -3.821 13.285 1.00 1.00 H new ATOM 0 HA SER A 26 39.716 -5.599 11.835 1.00 1.00 H new ATOM 0 HB2 SER A 26 39.819 -4.748 14.769 1.00 1.00 H new ATOM 0 HB3 SER A 26 40.783 -6.040 14.082 1.00 1.00 H new ATOM 0 HG SER A 26 41.919 -4.003 14.084 1.00 1.00 H new ATOM 246 N PHE A 27 38.656 -7.675 12.883 1.00 1.00 N ATOM 247 CA PHE A 27 37.828 -8.841 13.228 1.00 1.00 C ATOM 248 C PHE A 27 38.683 -10.044 13.626 1.00 1.00 C ATOM 249 O PHE A 27 39.809 -10.212 13.159 1.00 1.00 O ATOM 250 CB PHE A 27 36.947 -9.208 12.030 1.00 1.00 C ATOM 251 CG PHE A 27 35.950 -8.094 11.763 1.00 1.00 C ATOM 252 CD1 PHE A 27 34.722 -8.073 12.438 1.00 1.00 C ATOM 253 CD2 PHE A 27 36.255 -7.087 10.834 1.00 1.00 C ATOM 254 CE1 PHE A 27 33.801 -7.049 12.187 1.00 1.00 C ATOM 255 CE2 PHE A 27 35.333 -6.065 10.585 1.00 1.00 C ATOM 256 CZ PHE A 27 34.107 -6.045 11.259 1.00 1.00 C ATOM 0 H PHE A 27 39.525 -7.906 12.401 1.00 1.00 H new ATOM 0 HA PHE A 27 37.208 -8.576 14.085 1.00 1.00 H new ATOM 0 HB2 PHE A 27 37.567 -9.373 11.148 1.00 1.00 H new ATOM 0 HB3 PHE A 27 36.419 -10.141 12.228 1.00 1.00 H new ATOM 0 HD1 PHE A 27 34.486 -8.848 13.153 1.00 1.00 H new ATOM 0 HD2 PHE A 27 37.200 -7.101 10.312 1.00 1.00 H new ATOM 0 HE1 PHE A 27 32.855 -7.033 12.708 1.00 1.00 H new ATOM 0 HE2 PHE A 27 35.568 -5.290 9.871 1.00 1.00 H new ATOM 0 HZ PHE A 27 33.396 -5.255 11.064 1.00 1.00 H new ATOM 266 N ARG A 28 38.130 -10.890 14.491 1.00 1.00 N ATOM 267 CA ARG A 28 38.838 -12.086 14.958 1.00 1.00 C ATOM 268 C ARG A 28 38.529 -13.293 14.064 1.00 1.00 C ATOM 269 O ARG A 28 39.244 -14.295 14.086 1.00 1.00 O ATOM 270 CB ARG A 28 38.414 -12.391 16.404 1.00 1.00 C ATOM 271 CG ARG A 28 39.400 -13.382 17.039 1.00 1.00 C ATOM 272 CD ARG A 28 38.997 -13.677 18.485 1.00 1.00 C ATOM 273 NE ARG A 28 37.817 -14.541 18.502 1.00 1.00 N ATOM 274 CZ ARG A 28 37.931 -15.868 18.385 1.00 1.00 C ATOM 275 NH1 ARG A 28 39.112 -16.411 18.249 1.00 1.00 N ATOM 276 NH2 ARG A 28 36.865 -16.620 18.405 1.00 1.00 N ATOM 0 H ARG A 28 37.196 -10.773 14.884 1.00 1.00 H new ATOM 0 HA ARG A 28 39.910 -11.896 14.914 1.00 1.00 H new ATOM 0 HB2 ARG A 28 38.385 -11.470 16.986 1.00 1.00 H new ATOM 0 HB3 ARG A 28 37.407 -12.808 16.417 1.00 1.00 H new ATOM 0 HG2 ARG A 28 39.418 -14.307 16.463 1.00 1.00 H new ATOM 0 HG3 ARG A 28 40.409 -12.970 17.012 1.00 1.00 H new ATOM 0 HD2 ARG A 28 39.821 -14.160 19.011 1.00 1.00 H new ATOM 0 HD3 ARG A 28 38.785 -12.746 19.011 1.00 1.00 H new ATOM 0 HE ARG A 28 36.892 -14.124 18.605 1.00 1.00 H new ATOM 0 HH11 ARG A 28 39.945 -15.823 18.232 1.00 1.00 H new ATOM 0 HH12 ARG A 28 39.201 -17.423 18.160 1.00 1.00 H new ATOM 0 HH21 ARG A 28 35.943 -16.196 18.510 1.00 1.00 H new ATOM 0 HH22 ARG A 28 36.953 -17.632 18.316 1.00 1.00 H new ATOM 290 N TYR A 29 37.458 -13.197 13.284 1.00 1.00 N ATOM 291 CA TYR A 29 37.034 -14.294 12.388 1.00 1.00 C ATOM 292 C TYR A 29 37.193 -13.903 10.922 1.00 1.00 C ATOM 293 O TYR A 29 37.032 -12.741 10.547 1.00 1.00 O ATOM 294 CB TYR A 29 35.563 -14.633 12.667 1.00 1.00 C ATOM 295 CG TYR A 29 35.345 -14.765 14.163 1.00 1.00 C ATOM 296 CD1 TYR A 29 35.096 -13.620 14.932 1.00 1.00 C ATOM 297 CD2 TYR A 29 35.389 -16.025 14.783 1.00 1.00 C ATOM 298 CE1 TYR A 29 34.891 -13.729 16.314 1.00 1.00 C ATOM 299 CE2 TYR A 29 35.183 -16.133 16.164 1.00 1.00 C ATOM 300 CZ TYR A 29 34.934 -14.984 16.930 1.00 1.00 C ATOM 301 OH TYR A 29 34.726 -15.089 18.290 1.00 1.00 O ATOM 0 H TYR A 29 36.859 -12.373 13.246 1.00 1.00 H new ATOM 0 HA TYR A 29 37.666 -15.161 12.581 1.00 1.00 H new ATOM 0 HB2 TYR A 29 34.917 -13.854 12.263 1.00 1.00 H new ATOM 0 HB3 TYR A 29 35.293 -15.563 12.167 1.00 1.00 H new ATOM 0 HD1 TYR A 29 35.062 -12.650 14.458 1.00 1.00 H new ATOM 0 HD2 TYR A 29 35.582 -16.910 14.195 1.00 1.00 H new ATOM 0 HE1 TYR A 29 34.700 -12.844 16.903 1.00 1.00 H new ATOM 0 HE2 TYR A 29 35.216 -17.102 16.640 1.00 1.00 H new ATOM 0 HH TYR A 29 34.054 -15.780 18.466 1.00 1.00 H new ATOM 311 N LYS A 30 37.514 -14.884 10.085 1.00 1.00 N ATOM 312 CA LYS A 30 37.695 -14.647 8.657 1.00 1.00 C ATOM 313 C LYS A 30 36.362 -14.386 7.966 1.00 1.00 C ATOM 314 O LYS A 30 36.288 -13.588 7.031 1.00 1.00 O ATOM 315 CB LYS A 30 38.396 -15.850 8.014 1.00 1.00 C ATOM 316 CG LYS A 30 37.558 -17.120 8.203 1.00 1.00 C ATOM 317 CD LYS A 30 38.317 -18.318 7.626 1.00 1.00 C ATOM 318 CE LYS A 30 37.444 -19.573 7.709 1.00 1.00 C ATOM 319 NZ LYS A 30 37.252 -19.954 9.137 1.00 1.00 N ATOM 0 H LYS A 30 37.654 -15.853 10.372 1.00 1.00 H new ATOM 0 HA LYS A 30 38.315 -13.759 8.535 1.00 1.00 H new ATOM 0 HB2 LYS A 30 38.551 -15.664 6.951 1.00 1.00 H new ATOM 0 HB3 LYS A 30 39.381 -15.987 8.461 1.00 1.00 H new ATOM 0 HG2 LYS A 30 37.353 -17.280 9.262 1.00 1.00 H new ATOM 0 HG3 LYS A 30 36.595 -17.011 7.705 1.00 1.00 H new ATOM 0 HD2 LYS A 30 38.591 -18.122 6.589 1.00 1.00 H new ATOM 0 HD3 LYS A 30 39.245 -18.472 8.177 1.00 1.00 H new ATOM 0 HE2 LYS A 30 36.478 -19.388 7.238 1.00 1.00 H new ATOM 0 HE3 LYS A 30 37.913 -20.392 7.163 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 36.854 -20.913 9.190 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 38.168 -19.932 9.628 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 36.600 -19.283 9.591 1.00 1.00 H new ATOM 333 N GLY A 31 35.303 -15.052 8.416 1.00 1.00 N ATOM 334 CA GLY A 31 33.977 -14.879 7.835 1.00 1.00 C ATOM 335 C GLY A 31 33.449 -13.486 8.129 1.00 1.00 C ATOM 336 O GLY A 31 32.766 -12.874 7.308 1.00 1.00 O ATOM 0 H GLY A 31 35.339 -15.720 9.186 1.00 1.00 H new ATOM 0 HA2 GLY A 31 34.021 -15.038 6.758 1.00 1.00 H new ATOM 0 HA3 GLY A 31 33.295 -15.627 8.240 1.00 1.00 H new ATOM 340 N ASN A 32 33.772 -12.982 9.315 1.00 1.00 N ATOM 341 CA ASN A 32 33.335 -11.660 9.721 1.00 1.00 C ATOM 342 C ASN A 32 33.937 -10.625 8.783 1.00 1.00 C ATOM 343 O ASN A 32 33.283 -9.651 8.413 1.00 1.00 O ATOM 344 CB ASN A 32 33.771 -11.377 11.170 1.00 1.00 C ATOM 345 CG ASN A 32 32.896 -12.161 12.148 1.00 1.00 C ATOM 346 OD1 ASN A 32 32.947 -11.929 13.357 1.00 1.00 O ATOM 347 ND2 ASN A 32 32.098 -13.090 11.692 1.00 1.00 N ATOM 0 H ASN A 32 34.335 -13.473 10.009 1.00 1.00 H new ATOM 0 HA ASN A 32 32.247 -11.608 9.671 1.00 1.00 H new ATOM 0 HB2 ASN A 32 34.817 -11.654 11.303 1.00 1.00 H new ATOM 0 HB3 ASN A 32 33.695 -10.310 11.378 1.00 1.00 H new ATOM 0 HD21 ASN A 32 31.516 -13.624 12.337 1.00 1.00 H new ATOM 0 HD22 ASN A 32 32.057 -13.281 10.691 1.00 1.00 H new ATOM 354 N LEU A 33 35.191 -10.839 8.395 1.00 1.00 N ATOM 355 CA LEU A 33 35.878 -9.921 7.508 1.00 1.00 C ATOM 356 C LEU A 33 35.131 -9.841 6.180 1.00 1.00 C ATOM 357 O LEU A 33 34.918 -8.759 5.633 1.00 1.00 O ATOM 358 CB LEU A 33 37.329 -10.411 7.281 1.00 1.00 C ATOM 359 CG LEU A 33 38.284 -9.224 7.042 1.00 1.00 C ATOM 360 CD1 LEU A 33 39.685 -9.744 6.678 1.00 1.00 C ATOM 361 CD2 LEU A 33 37.755 -8.315 5.915 1.00 1.00 C ATOM 0 H LEU A 33 35.748 -11.643 8.684 1.00 1.00 H new ATOM 0 HA LEU A 33 35.907 -8.928 7.956 1.00 1.00 H new ATOM 0 HB2 LEU A 33 37.663 -10.982 8.147 1.00 1.00 H new ATOM 0 HB3 LEU A 33 37.359 -11.084 6.424 1.00 1.00 H new ATOM 0 HG LEU A 33 38.342 -8.639 7.960 1.00 1.00 H new ATOM 0 HD11 LEU A 33 40.354 -8.900 6.511 1.00 1.00 H new ATOM 0 HD12 LEU A 33 40.069 -10.356 7.494 1.00 1.00 H new ATOM 0 HD13 LEU A 33 39.626 -10.345 5.771 1.00 1.00 H new ATOM 0 HD21 LEU A 33 38.444 -7.484 5.764 1.00 1.00 H new ATOM 0 HD22 LEU A 33 37.672 -8.890 4.993 1.00 1.00 H new ATOM 0 HD23 LEU A 33 36.774 -7.927 6.191 1.00 1.00 H new ATOM 373 N ALA A 34 34.726 -10.996 5.661 1.00 1.00 N ATOM 374 CA ALA A 34 33.995 -11.053 4.406 1.00 1.00 C ATOM 375 C ALA A 34 32.620 -10.436 4.591 1.00 1.00 C ATOM 376 O ALA A 34 32.097 -9.761 3.704 1.00 1.00 O ATOM 377 CB ALA A 34 33.867 -12.505 3.937 1.00 1.00 C ATOM 0 H ALA A 34 34.893 -11.905 6.093 1.00 1.00 H new ATOM 0 HA ALA A 34 34.539 -10.491 3.647 1.00 1.00 H new ATOM 0 HB1 ALA A 34 33.318 -12.536 2.996 1.00 1.00 H new ATOM 0 HB2 ALA A 34 34.860 -12.929 3.792 1.00 1.00 H new ATOM 0 HB3 ALA A 34 33.332 -13.084 4.689 1.00 1.00 H new ATOM 383 N SER A 35 32.031 -10.666 5.760 1.00 1.00 N ATOM 384 CA SER A 35 30.719 -10.122 6.069 1.00 1.00 C ATOM 385 C SER A 35 30.776 -8.604 6.017 1.00 1.00 C ATOM 386 O SER A 35 29.867 -7.950 5.508 1.00 1.00 O ATOM 387 CB SER A 35 30.274 -10.574 7.460 1.00 1.00 C ATOM 388 OG SER A 35 28.964 -10.084 7.716 1.00 1.00 O ATOM 0 H SER A 35 32.443 -11.225 6.507 1.00 1.00 H new ATOM 0 HA SER A 35 30.000 -10.486 5.335 1.00 1.00 H new ATOM 0 HB2 SER A 35 30.287 -11.662 7.523 1.00 1.00 H new ATOM 0 HB3 SER A 35 30.967 -10.203 8.215 1.00 1.00 H new ATOM 0 HG SER A 35 28.675 -10.373 8.607 1.00 1.00 H new ATOM 394 N HIS A 36 31.857 -8.039 6.544 1.00 1.00 N ATOM 395 CA HIS A 36 32.047 -6.596 6.552 1.00 1.00 C ATOM 396 C HIS A 36 32.226 -6.071 5.131 1.00 1.00 C ATOM 397 O HIS A 36 31.688 -5.019 4.786 1.00 1.00 O ATOM 398 CB HIS A 36 33.278 -6.246 7.424 1.00 1.00 C ATOM 399 CG HIS A 36 33.799 -4.864 7.092 1.00 1.00 C ATOM 400 ND1 HIS A 36 33.217 -3.704 7.574 1.00 1.00 N ATOM 401 CD2 HIS A 36 34.840 -4.461 6.298 1.00 1.00 C ATOM 402 CE1 HIS A 36 33.908 -2.661 7.065 1.00 1.00 C ATOM 403 NE2 HIS A 36 34.912 -3.068 6.278 1.00 1.00 N ATOM 0 H HIS A 36 32.619 -8.564 6.974 1.00 1.00 H new ATOM 0 HA HIS A 36 31.163 -6.119 6.975 1.00 1.00 H new ATOM 0 HB2 HIS A 36 33.007 -6.293 8.479 1.00 1.00 H new ATOM 0 HB3 HIS A 36 34.064 -6.984 7.264 1.00 1.00 H new ATOM 0 HD2 HIS A 36 35.506 -5.124 5.766 1.00 1.00 H new ATOM 0 HE1 HIS A 36 33.679 -1.625 7.268 1.00 1.00 H new ATOM 0 HE2 HIS A 36 35.582 -2.487 5.774 1.00 1.00 H new ATOM 411 N LYS A 37 32.988 -6.787 4.310 1.00 1.00 N ATOM 412 CA LYS A 37 33.240 -6.356 2.939 1.00 1.00 C ATOM 413 C LYS A 37 31.933 -6.129 2.184 1.00 1.00 C ATOM 414 O LYS A 37 31.894 -5.414 1.183 1.00 1.00 O ATOM 415 CB LYS A 37 34.099 -7.396 2.209 1.00 1.00 C ATOM 416 CG LYS A 37 34.519 -6.857 0.836 1.00 1.00 C ATOM 417 CD LYS A 37 35.469 -7.852 0.164 1.00 1.00 C ATOM 418 CE LYS A 37 35.895 -7.311 -1.205 1.00 1.00 C ATOM 419 NZ LYS A 37 36.629 -6.026 -1.031 1.00 1.00 N ATOM 0 H LYS A 37 33.440 -7.664 4.568 1.00 1.00 H new ATOM 0 HA LYS A 37 33.778 -5.409 2.975 1.00 1.00 H new ATOM 0 HB2 LYS A 37 34.982 -7.632 2.802 1.00 1.00 H new ATOM 0 HB3 LYS A 37 33.539 -8.323 2.089 1.00 1.00 H new ATOM 0 HG2 LYS A 37 33.640 -6.699 0.211 1.00 1.00 H new ATOM 0 HG3 LYS A 37 35.009 -5.890 0.948 1.00 1.00 H new ATOM 0 HD2 LYS A 37 36.346 -8.014 0.791 1.00 1.00 H new ATOM 0 HD3 LYS A 37 34.978 -8.818 0.048 1.00 1.00 H new ATOM 0 HE2 LYS A 37 36.530 -8.038 -1.712 1.00 1.00 H new ATOM 0 HE3 LYS A 37 35.019 -7.158 -1.835 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 37.212 -5.842 -1.873 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 35.947 -5.251 -0.906 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 37.241 -6.087 -0.193 1.00 1.00 H new ATOM 552 N TYR A 46 31.723 3.261 -11.552 1.00 1.00 N ATOM 553 CA TYR A 46 32.050 4.677 -11.803 1.00 1.00 C ATOM 554 C TYR A 46 30.974 5.335 -12.654 1.00 1.00 C ATOM 555 O TYR A 46 30.294 4.683 -13.445 1.00 1.00 O ATOM 556 CB TYR A 46 33.408 4.772 -12.513 1.00 1.00 C ATOM 557 CG TYR A 46 34.385 3.839 -11.830 1.00 1.00 C ATOM 558 CD1 TYR A 46 35.128 4.282 -10.727 1.00 1.00 C ATOM 559 CD2 TYR A 46 34.539 2.527 -12.295 1.00 1.00 C ATOM 560 CE1 TYR A 46 36.026 3.414 -10.093 1.00 1.00 C ATOM 561 CE2 TYR A 46 35.433 1.659 -11.660 1.00 1.00 C ATOM 562 CZ TYR A 46 36.178 2.101 -10.559 1.00 1.00 C ATOM 563 OH TYR A 46 37.060 1.246 -9.933 1.00 1.00 O ATOM 0 HA TYR A 46 32.100 5.200 -10.848 1.00 1.00 H new ATOM 0 HB2 TYR A 46 33.303 4.504 -13.564 1.00 1.00 H new ATOM 0 HB3 TYR A 46 33.779 5.796 -12.481 1.00 1.00 H new ATOM 0 HD1 TYR A 46 35.008 5.293 -10.366 1.00 1.00 H new ATOM 0 HD2 TYR A 46 33.967 2.185 -13.145 1.00 1.00 H new ATOM 0 HE1 TYR A 46 36.601 3.756 -9.245 1.00 1.00 H new ATOM 0 HE2 TYR A 46 35.549 0.647 -12.019 1.00 1.00 H new ATOM 0 HH TYR A 46 37.043 0.374 -10.380 1.00 1.00 H new ATOM 573 N ARG A 47 30.821 6.646 -12.492 1.00 1.00 N ATOM 574 CA ARG A 47 29.833 7.418 -13.252 1.00 1.00 C ATOM 575 C ARG A 47 30.433 8.749 -13.685 1.00 1.00 C ATOM 576 O ARG A 47 31.141 9.403 -12.919 1.00 1.00 O ATOM 577 CB ARG A 47 28.579 7.650 -12.398 1.00 1.00 C ATOM 578 CG ARG A 47 27.453 8.214 -13.272 1.00 1.00 C ATOM 579 CD ARG A 47 26.207 8.458 -12.417 1.00 1.00 C ATOM 580 NE ARG A 47 26.457 9.518 -11.446 1.00 1.00 N ATOM 581 CZ ARG A 47 25.542 9.848 -10.533 1.00 1.00 C ATOM 582 NH1 ARG A 47 24.396 9.216 -10.498 1.00 1.00 N ATOM 583 NH2 ARG A 47 25.788 10.803 -9.675 1.00 1.00 N ATOM 0 H ARG A 47 31.371 7.202 -11.837 1.00 1.00 H new ATOM 0 HA ARG A 47 29.550 6.856 -14.142 1.00 1.00 H new ATOM 0 HB2 ARG A 47 28.262 6.713 -11.940 1.00 1.00 H new ATOM 0 HB3 ARG A 47 28.803 8.342 -11.586 1.00 1.00 H new ATOM 0 HG2 ARG A 47 27.774 9.146 -13.738 1.00 1.00 H new ATOM 0 HG3 ARG A 47 27.222 7.517 -14.078 1.00 1.00 H new ATOM 0 HD2 ARG A 47 25.367 8.732 -13.056 1.00 1.00 H new ATOM 0 HD3 ARG A 47 25.928 7.540 -11.899 1.00 1.00 H new ATOM 0 HE ARG A 47 27.347 10.016 -11.466 1.00 1.00 H new ATOM 0 HH11 ARG A 47 24.203 8.472 -11.168 1.00 1.00 H new ATOM 0 HH12 ARG A 47 23.696 9.468 -9.800 1.00 1.00 H new ATOM 0 HH21 ARG A 47 26.680 11.297 -9.703 1.00 1.00 H new ATOM 0 HH22 ARG A 47 25.088 11.055 -8.977 1.00 1.00 H new ATOM 597 N CYS A 48 30.154 9.165 -14.916 1.00 1.00 N ATOM 598 CA CYS A 48 30.685 10.419 -15.444 1.00 1.00 C ATOM 599 C CYS A 48 29.939 11.621 -14.857 1.00 1.00 C ATOM 600 O CYS A 48 28.732 11.783 -15.041 1.00 1.00 O ATOM 601 CB CYS A 48 30.570 10.415 -16.973 1.00 1.00 C ATOM 602 SG CYS A 48 31.656 11.673 -17.675 1.00 1.00 S ATOM 0 H CYS A 48 29.562 8.651 -15.569 1.00 1.00 H new ATOM 0 HA CYS A 48 31.733 10.506 -15.158 1.00 1.00 H new ATOM 0 HB2 CYS A 48 30.837 9.433 -17.364 1.00 1.00 H new ATOM 0 HB3 CYS A 48 29.539 10.606 -17.269 1.00 1.00 H new ATOM 0 HG CYS A 48 31.401 11.808 -18.943 1.00 1.00 H new ATOM 607 N ASN A 49 30.675 12.468 -14.146 1.00 1.00 N ATOM 608 CA ASN A 49 30.101 13.659 -13.528 1.00 1.00 C ATOM 609 C ASN A 49 29.710 14.695 -14.589 1.00 1.00 C ATOM 610 O ASN A 49 28.818 15.514 -14.375 1.00 1.00 O ATOM 611 CB ASN A 49 31.111 14.270 -12.554 1.00 1.00 C ATOM 612 CG ASN A 49 31.576 13.210 -11.559 1.00 1.00 C ATOM 613 OD1 ASN A 49 30.812 12.802 -10.683 1.00 1.00 O ATOM 614 ND2 ASN A 49 32.790 12.734 -11.644 1.00 1.00 N ATOM 0 H ASN A 49 31.675 12.351 -13.982 1.00 1.00 H new ATOM 0 HA ASN A 49 29.200 13.367 -12.988 1.00 1.00 H new ATOM 0 HB2 ASN A 49 31.965 14.666 -13.103 1.00 1.00 H new ATOM 0 HB3 ASN A 49 30.657 15.107 -12.023 1.00 1.00 H new ATOM 0 HD21 ASN A 49 33.106 12.023 -10.984 1.00 1.00 H new ATOM 0 HD22 ASN A 49 33.421 13.073 -12.370 1.00 1.00 H new ATOM 621 N ILE A 50 30.392 14.652 -15.729 1.00 1.00 N ATOM 622 CA ILE A 50 30.147 15.592 -16.825 1.00 1.00 C ATOM 623 C ILE A 50 28.726 15.444 -17.370 1.00 1.00 C ATOM 624 O ILE A 50 28.042 16.434 -17.623 1.00 1.00 O ATOM 625 CB ILE A 50 31.178 15.350 -17.955 1.00 1.00 C ATOM 626 CG1 ILE A 50 32.588 15.780 -17.483 1.00 1.00 C ATOM 627 CG2 ILE A 50 30.797 16.145 -19.232 1.00 1.00 C ATOM 628 CD1 ILE A 50 33.101 14.890 -16.332 1.00 1.00 C ATOM 0 H ILE A 50 31.126 13.971 -15.922 1.00 1.00 H new ATOM 0 HA ILE A 50 30.256 16.607 -16.442 1.00 1.00 H new ATOM 0 HB ILE A 50 31.178 14.286 -18.193 1.00 1.00 H new ATOM 0 HG12 ILE A 50 33.284 15.728 -18.321 1.00 1.00 H new ATOM 0 HG13 ILE A 50 32.561 16.819 -17.155 1.00 1.00 H new ATOM 0 HG21 ILE A 50 31.536 15.958 -20.011 1.00 1.00 H new ATOM 0 HG22 ILE A 50 29.815 15.825 -19.580 1.00 1.00 H new ATOM 0 HG23 ILE A 50 30.772 17.210 -19.003 1.00 1.00 H new ATOM 0 HD11 ILE A 50 34.093 15.224 -16.029 1.00 1.00 H new ATOM 0 HD12 ILE A 50 32.419 14.962 -15.485 1.00 1.00 H new ATOM 0 HD13 ILE A 50 33.153 13.855 -16.668 1.00 1.00 H new ATOM 640 N CYS A 51 28.276 14.209 -17.558 1.00 1.00 N ATOM 641 CA CYS A 51 26.928 13.935 -18.085 1.00 1.00 C ATOM 642 C CYS A 51 26.145 13.057 -17.117 1.00 1.00 C ATOM 643 O CYS A 51 25.107 13.472 -16.601 1.00 1.00 O ATOM 644 CB CYS A 51 27.039 13.252 -19.454 1.00 1.00 C ATOM 645 SG CYS A 51 28.128 11.812 -19.340 1.00 1.00 S ATOM 0 H CYS A 51 28.822 13.372 -17.355 1.00 1.00 H new ATOM 0 HA CYS A 51 26.394 14.878 -18.199 1.00 1.00 H new ATOM 0 HB2 CYS A 51 26.051 12.945 -19.798 1.00 1.00 H new ATOM 0 HB3 CYS A 51 27.428 13.955 -20.190 1.00 1.00 H new ATOM 0 HG CYS A 51 28.214 11.240 -20.504 1.00 1.00 H new ATOM 650 N GLY A 52 26.631 11.846 -16.866 1.00 1.00 N ATOM 651 CA GLY A 52 25.964 10.919 -15.951 1.00 1.00 C ATOM 652 C GLY A 52 26.089 9.467 -16.415 1.00 1.00 C ATOM 653 O GLY A 52 25.485 8.574 -15.820 1.00 1.00 O ATOM 0 H GLY A 52 27.487 11.480 -17.283 1.00 1.00 H new ATOM 0 HA2 GLY A 52 26.395 11.020 -14.955 1.00 1.00 H new ATOM 0 HA3 GLY A 52 24.910 11.184 -15.871 1.00 1.00 H new ATOM 657 N ALA A 53 26.866 9.217 -17.464 1.00 1.00 N ATOM 658 CA ALA A 53 27.049 7.868 -17.994 1.00 1.00 C ATOM 659 C ALA A 53 27.685 6.943 -16.964 1.00 1.00 C ATOM 660 O ALA A 53 28.616 7.316 -16.253 1.00 1.00 O ATOM 661 CB ALA A 53 27.933 7.929 -19.247 1.00 1.00 C ATOM 0 H ALA A 53 27.384 9.937 -17.968 1.00 1.00 H new ATOM 0 HA ALA A 53 26.068 7.466 -18.245 1.00 1.00 H new ATOM 0 HB1 ALA A 53 28.071 6.923 -19.644 1.00 1.00 H new ATOM 0 HB2 ALA A 53 27.454 8.554 -20.000 1.00 1.00 H new ATOM 0 HB3 ALA A 53 28.903 8.353 -18.988 1.00 1.00 H new ATOM 667 N GLN A 54 27.172 5.719 -16.891 1.00 1.00 N ATOM 668 CA GLN A 54 27.680 4.710 -15.953 1.00 1.00 C ATOM 669 C GLN A 54 28.614 3.740 -16.674 1.00 1.00 C ATOM 670 O GLN A 54 28.379 3.374 -17.825 1.00 1.00 O ATOM 671 CB GLN A 54 26.508 3.944 -15.338 1.00 1.00 C ATOM 672 CG GLN A 54 25.681 4.887 -14.454 1.00 1.00 C ATOM 673 CD GLN A 54 24.486 4.145 -13.864 1.00 1.00 C ATOM 674 OE1 GLN A 54 23.594 3.719 -14.600 1.00 1.00 O ATOM 675 NE2 GLN A 54 24.413 3.965 -12.572 1.00 1.00 N ATOM 0 H GLN A 54 26.399 5.395 -17.473 1.00 1.00 H new ATOM 0 HA GLN A 54 28.239 5.211 -15.162 1.00 1.00 H new ATOM 0 HB2 GLN A 54 25.881 3.525 -16.125 1.00 1.00 H new ATOM 0 HB3 GLN A 54 26.878 3.107 -14.746 1.00 1.00 H new ATOM 0 HG2 GLN A 54 26.303 5.284 -13.652 1.00 1.00 H new ATOM 0 HG3 GLN A 54 25.336 5.738 -15.041 1.00 1.00 H new ATOM 0 HE21 GLN A 54 25.153 4.319 -11.965 1.00 1.00 H new ATOM 0 HE22 GLN A 54 23.616 3.471 -12.170 1.00 1.00 H new ATOM 684 N PHE A 55 29.683 3.330 -16.001 1.00 1.00 N ATOM 685 CA PHE A 55 30.662 2.403 -16.601 1.00 1.00 C ATOM 686 C PHE A 55 31.003 1.254 -15.660 1.00 1.00 C ATOM 687 O PHE A 55 31.050 1.406 -14.439 1.00 1.00 O ATOM 688 CB PHE A 55 31.941 3.170 -16.951 1.00 1.00 C ATOM 689 CG PHE A 55 31.654 4.147 -18.076 1.00 1.00 C ATOM 690 CD1 PHE A 55 31.655 3.699 -19.403 1.00 1.00 C ATOM 691 CD2 PHE A 55 31.380 5.492 -17.792 1.00 1.00 C ATOM 692 CE1 PHE A 55 31.383 4.594 -20.445 1.00 1.00 C ATOM 693 CE2 PHE A 55 31.111 6.385 -18.835 1.00 1.00 C ATOM 694 CZ PHE A 55 31.112 5.937 -20.160 1.00 1.00 C ATOM 0 H PHE A 55 29.902 3.616 -15.047 1.00 1.00 H new ATOM 0 HA PHE A 55 30.215 1.979 -17.500 1.00 1.00 H new ATOM 0 HB2 PHE A 55 32.308 3.705 -16.075 1.00 1.00 H new ATOM 0 HB3 PHE A 55 32.725 2.474 -17.251 1.00 1.00 H new ATOM 0 HD1 PHE A 55 31.866 2.663 -19.623 1.00 1.00 H new ATOM 0 HD2 PHE A 55 31.377 5.839 -16.769 1.00 1.00 H new ATOM 0 HE1 PHE A 55 31.382 4.248 -21.468 1.00 1.00 H new ATOM 0 HE2 PHE A 55 30.902 7.422 -18.617 1.00 1.00 H new ATOM 0 HZ PHE A 55 30.904 6.628 -20.964 1.00 1.00 H new ATOM 704 N ASN A 56 31.259 0.086 -16.238 1.00 1.00 N ATOM 705 CA ASN A 56 31.611 -1.100 -15.452 1.00 1.00 C ATOM 706 C ASN A 56 33.127 -1.207 -15.325 1.00 1.00 C ATOM 707 O ASN A 56 33.650 -2.018 -14.562 1.00 1.00 O ATOM 708 CB ASN A 56 31.060 -2.356 -16.136 1.00 1.00 C ATOM 709 CG ASN A 56 29.537 -2.372 -16.049 1.00 1.00 C ATOM 710 OD1 ASN A 56 28.955 -1.629 -15.260 1.00 1.00 O ATOM 711 ND2 ASN A 56 28.857 -3.186 -16.808 1.00 1.00 N ATOM 0 H ASN A 56 31.231 -0.069 -17.246 1.00 1.00 H new ATOM 0 HA ASN A 56 31.175 -1.011 -14.457 1.00 1.00 H new ATOM 0 HB2 ASN A 56 31.373 -2.379 -17.180 1.00 1.00 H new ATOM 0 HB3 ASN A 56 31.469 -3.248 -15.661 1.00 1.00 H new ATOM 0 HD21 ASN A 56 27.839 -3.208 -16.749 1.00 1.00 H new ATOM 0 HD22 ASN A 56 29.343 -3.800 -17.461 1.00 1.00 H new ATOM 718 N ARG A 57 33.846 -0.379 -16.076 1.00 1.00 N ATOM 719 CA ARG A 57 35.317 -0.381 -16.040 1.00 1.00 C ATOM 720 C ARG A 57 35.873 1.048 -16.206 1.00 1.00 C ATOM 721 O ARG A 57 35.292 1.846 -16.943 1.00 1.00 O ATOM 722 CB ARG A 57 35.863 -1.272 -17.163 1.00 1.00 C ATOM 723 CG ARG A 57 35.348 -2.705 -16.982 1.00 1.00 C ATOM 724 CD ARG A 57 36.068 -3.641 -17.957 1.00 1.00 C ATOM 725 NE ARG A 57 35.828 -3.208 -19.326 1.00 1.00 N ATOM 726 CZ ARG A 57 36.242 -3.928 -20.367 1.00 1.00 C ATOM 727 NH1 ARG A 57 36.874 -5.055 -20.176 1.00 1.00 N ATOM 728 NH2 ARG A 57 36.007 -3.506 -21.580 1.00 1.00 N ATOM 0 H ARG A 57 33.442 0.303 -16.718 1.00 1.00 H new ATOM 0 HA ARG A 57 35.634 -0.770 -15.072 1.00 1.00 H new ATOM 0 HB2 ARG A 57 35.552 -0.883 -18.133 1.00 1.00 H new ATOM 0 HB3 ARG A 57 36.953 -1.263 -17.151 1.00 1.00 H new ATOM 0 HG2 ARG A 57 35.515 -3.035 -15.957 1.00 1.00 H new ATOM 0 HG3 ARG A 57 34.273 -2.740 -17.157 1.00 1.00 H new ATOM 0 HD2 ARG A 57 37.138 -3.644 -17.749 1.00 1.00 H new ATOM 0 HD3 ARG A 57 35.714 -4.663 -17.822 1.00 1.00 H new ATOM 0 HE ARG A 57 35.331 -2.333 -19.492 1.00 1.00 H new ATOM 0 HH11 ARG A 57 37.052 -5.386 -19.228 1.00 1.00 H new ATOM 0 HH12 ARG A 57 37.190 -5.604 -20.975 1.00 1.00 H new ATOM 0 HH21 ARG A 57 35.508 -2.628 -21.727 1.00 1.00 H new ATOM 0 HH22 ARG A 57 36.322 -4.054 -22.381 1.00 1.00 H new ATOM 742 N PRO A 58 36.953 1.386 -15.557 1.00 1.00 N ATOM 743 CA PRO A 58 37.548 2.758 -15.671 1.00 1.00 C ATOM 744 C PRO A 58 38.121 3.019 -17.064 1.00 1.00 C ATOM 745 O PRO A 58 38.161 4.162 -17.519 1.00 1.00 O ATOM 746 CB PRO A 58 38.650 2.785 -14.584 1.00 1.00 C ATOM 747 CG PRO A 58 39.016 1.342 -14.365 1.00 1.00 C ATOM 748 CD PRO A 58 37.741 0.528 -14.646 1.00 1.00 C ATOM 0 HA PRO A 58 36.804 3.542 -15.527 1.00 1.00 H new ATOM 0 HB2 PRO A 58 39.513 3.366 -14.911 1.00 1.00 H new ATOM 0 HB3 PRO A 58 38.286 3.244 -13.665 1.00 1.00 H new ATOM 0 HG2 PRO A 58 39.825 1.040 -15.030 1.00 1.00 H new ATOM 0 HG3 PRO A 58 39.365 1.179 -13.345 1.00 1.00 H new ATOM 0 HD2 PRO A 58 37.975 -0.432 -15.107 1.00 1.00 H new ATOM 0 HD3 PRO A 58 37.194 0.316 -13.727 1.00 1.00 H new ATOM 756 N ALA A 59 38.564 1.962 -17.735 1.00 1.00 N ATOM 757 CA ALA A 59 39.134 2.091 -19.065 1.00 1.00 C ATOM 758 C ALA A 59 38.128 2.732 -20.001 1.00 1.00 C ATOM 759 O ALA A 59 38.464 3.640 -20.761 1.00 1.00 O ATOM 760 CB ALA A 59 39.533 0.717 -19.595 1.00 1.00 C ATOM 0 H ALA A 59 38.538 1.007 -17.377 1.00 1.00 H new ATOM 0 HA ALA A 59 40.020 2.723 -19.010 1.00 1.00 H new ATOM 0 HB1 ALA A 59 39.960 0.822 -20.593 1.00 1.00 H new ATOM 0 HB2 ALA A 59 40.272 0.271 -18.929 1.00 1.00 H new ATOM 0 HB3 ALA A 59 38.653 0.076 -19.642 1.00 1.00 H new ATOM 766 N ASN A 60 36.885 2.266 -19.945 1.00 1.00 N ATOM 767 CA ASN A 60 35.829 2.806 -20.779 1.00 1.00 C ATOM 768 C ASN A 60 35.580 4.263 -20.421 1.00 1.00 C ATOM 769 O ASN A 60 35.279 5.076 -21.294 1.00 1.00 O ATOM 770 CB ASN A 60 34.544 1.999 -20.598 1.00 1.00 C ATOM 771 CG ASN A 60 34.805 0.535 -20.932 1.00 1.00 C ATOM 772 OD1 ASN A 60 34.174 -0.356 -20.364 1.00 1.00 O ATOM 773 ND2 ASN A 60 35.708 0.231 -21.828 1.00 1.00 N ATOM 0 H ASN A 60 36.588 1.512 -19.326 1.00 1.00 H new ATOM 0 HA ASN A 60 36.139 2.741 -21.822 1.00 1.00 H new ATOM 0 HB2 ASN A 60 34.188 2.090 -19.572 1.00 1.00 H new ATOM 0 HB3 ASN A 60 33.760 2.395 -21.244 1.00 1.00 H new ATOM 0 HD21 ASN A 60 35.890 -0.746 -22.057 1.00 1.00 H new ATOM 0 HD22 ASN A 60 36.230 0.971 -22.298 1.00 1.00 H new ATOM 780 N LEU A 61 35.702 4.604 -19.141 1.00 1.00 N ATOM 781 CA LEU A 61 35.479 5.970 -18.692 1.00 1.00 C ATOM 782 C LEU A 61 36.506 6.889 -19.347 1.00 1.00 C ATOM 783 O LEU A 61 36.176 7.965 -19.844 1.00 1.00 O ATOM 784 CB LEU A 61 35.593 6.051 -17.145 1.00 1.00 C ATOM 785 CG LEU A 61 34.589 7.060 -16.559 1.00 1.00 C ATOM 786 CD1 LEU A 61 34.746 7.107 -15.035 1.00 1.00 C ATOM 787 CD2 LEU A 61 34.807 8.458 -17.140 1.00 1.00 C ATOM 0 H LEU A 61 35.954 3.952 -18.399 1.00 1.00 H new ATOM 0 HA LEU A 61 34.477 6.287 -18.980 1.00 1.00 H new ATOM 0 HB2 LEU A 61 35.415 5.066 -16.714 1.00 1.00 H new ATOM 0 HB3 LEU A 61 36.606 6.342 -16.868 1.00 1.00 H new ATOM 0 HG LEU A 61 33.582 6.735 -16.821 1.00 1.00 H new ATOM 0 HD11 LEU A 61 34.036 7.821 -14.618 1.00 1.00 H new ATOM 0 HD12 LEU A 61 34.553 6.118 -14.619 1.00 1.00 H new ATOM 0 HD13 LEU A 61 35.761 7.415 -14.783 1.00 1.00 H new ATOM 0 HD21 LEU A 61 34.083 9.149 -16.707 1.00 1.00 H new ATOM 0 HD22 LEU A 61 35.816 8.796 -16.906 1.00 1.00 H new ATOM 0 HD23 LEU A 61 34.677 8.427 -18.222 1.00 1.00 H new ATOM 799 N LYS A 62 37.763 6.454 -19.349 1.00 1.00 N ATOM 800 CA LYS A 62 38.844 7.220 -19.950 1.00 1.00 C ATOM 801 C LYS A 62 38.574 7.395 -21.437 1.00 1.00 C ATOM 802 O LYS A 62 38.777 8.467 -22.007 1.00 1.00 O ATOM 803 CB LYS A 62 40.187 6.488 -19.754 1.00 1.00 C ATOM 804 CG LYS A 62 40.625 6.546 -18.279 1.00 1.00 C ATOM 805 CD LYS A 62 42.072 6.023 -18.121 1.00 1.00 C ATOM 806 CE LYS A 62 42.123 4.496 -18.271 1.00 1.00 C ATOM 807 NZ LYS A 62 43.493 4.018 -17.927 1.00 1.00 N ATOM 0 H LYS A 62 38.057 5.568 -18.937 1.00 1.00 H new ATOM 0 HA LYS A 62 38.899 8.196 -19.468 1.00 1.00 H new ATOM 0 HB2 LYS A 62 40.091 5.449 -20.070 1.00 1.00 H new ATOM 0 HB3 LYS A 62 40.951 6.943 -20.384 1.00 1.00 H new ATOM 0 HG2 LYS A 62 40.561 7.571 -17.915 1.00 1.00 H new ATOM 0 HG3 LYS A 62 39.948 5.948 -17.669 1.00 1.00 H new ATOM 0 HD2 LYS A 62 42.714 6.487 -18.869 1.00 1.00 H new ATOM 0 HD3 LYS A 62 42.462 6.310 -17.144 1.00 1.00 H new ATOM 0 HE2 LYS A 62 41.386 4.029 -17.617 1.00 1.00 H new ATOM 0 HE3 LYS A 62 41.870 4.210 -19.292 1.00 1.00 H new ATOM 0 HZ1 LYS A 62 43.535 2.984 -18.026 1.00 1.00 H new ATOM 0 HZ2 LYS A 62 44.185 4.456 -18.568 1.00 1.00 H new ATOM 0 HZ3 LYS A 62 43.716 4.281 -16.946 1.00 1.00 H new ATOM 821 N THR A 63 38.099 6.325 -22.066 1.00 1.00 N ATOM 822 CA THR A 63 37.789 6.357 -23.484 1.00 1.00 C ATOM 823 C THR A 63 36.591 7.267 -23.730 1.00 1.00 C ATOM 824 O THR A 63 36.440 7.840 -24.809 1.00 1.00 O ATOM 825 CB THR A 63 37.500 4.934 -23.969 1.00 1.00 C ATOM 826 OG1 THR A 63 38.656 4.133 -23.762 1.00 1.00 O ATOM 827 CG2 THR A 63 37.151 4.949 -25.457 1.00 1.00 C ATOM 0 H THR A 63 37.922 5.428 -21.614 1.00 1.00 H new ATOM 0 HA THR A 63 38.639 6.753 -24.040 1.00 1.00 H new ATOM 0 HB THR A 63 36.657 4.525 -23.412 1.00 1.00 H new ATOM 0 HG1 THR A 63 38.715 3.882 -22.817 1.00 1.00 H new ATOM 0 HG21 THR A 63 36.947 3.932 -25.793 1.00 1.00 H new ATOM 0 HG22 THR A 63 36.268 5.568 -25.617 1.00 1.00 H new ATOM 0 HG23 THR A 63 37.988 5.357 -26.023 1.00 1.00 H new ATOM 835 N HIS A 64 35.741 7.390 -22.715 1.00 1.00 N ATOM 836 CA HIS A 64 34.555 8.244 -22.804 1.00 1.00 C ATOM 837 C HIS A 64 34.952 9.695 -22.535 1.00 1.00 C ATOM 838 O HIS A 64 34.456 10.627 -23.166 1.00 1.00 O ATOM 839 CB HIS A 64 33.509 7.785 -21.775 1.00 1.00 C ATOM 840 CG HIS A 64 32.383 8.774 -21.702 1.00 1.00 C ATOM 841 ND1 HIS A 64 31.386 8.845 -22.659 1.00 1.00 N ATOM 842 CD2 HIS A 64 32.106 9.756 -20.795 1.00 1.00 C ATOM 843 CE1 HIS A 64 30.559 9.848 -22.307 1.00 1.00 C ATOM 844 NE2 HIS A 64 30.952 10.438 -21.173 1.00 1.00 N ATOM 0 H HIS A 64 35.849 6.911 -21.821 1.00 1.00 H new ATOM 0 HA HIS A 64 34.126 8.169 -23.803 1.00 1.00 H new ATOM 0 HB2 HIS A 64 33.123 6.804 -22.051 1.00 1.00 H new ATOM 0 HB3 HIS A 64 33.974 7.680 -20.795 1.00 1.00 H new ATOM 0 HD2 HIS A 64 32.694 9.972 -19.915 1.00 1.00 H new ATOM 0 HE1 HIS A 64 29.686 10.140 -22.871 1.00 1.00 H new ATOM 0 HE2 HIS A 64 30.504 11.217 -20.690 1.00 1.00 H new ATOM 852 N THR A 65 35.866 9.885 -21.587 1.00 1.00 N ATOM 853 CA THR A 65 36.321 11.226 -21.248 1.00 1.00 C ATOM 854 C THR A 65 36.898 11.894 -22.489 1.00 1.00 C ATOM 855 O THR A 65 36.827 13.114 -22.644 1.00 1.00 O ATOM 856 CB THR A 65 37.383 11.163 -20.135 1.00 1.00 C ATOM 857 OG1 THR A 65 38.467 10.363 -20.584 1.00 1.00 O ATOM 858 CG2 THR A 65 36.796 10.554 -18.830 1.00 1.00 C ATOM 0 H THR A 65 36.300 9.136 -21.047 1.00 1.00 H new ATOM 0 HA THR A 65 35.476 11.811 -20.885 1.00 1.00 H new ATOM 0 HB THR A 65 37.720 12.176 -19.913 1.00 1.00 H new ATOM 0 HG1 THR A 65 38.168 9.790 -21.321 1.00 1.00 H new ATOM 0 HG21 THR A 65 37.570 10.523 -18.063 1.00 1.00 H new ATOM 0 HG22 THR A 65 35.966 11.169 -18.483 1.00 1.00 H new ATOM 0 HG23 THR A 65 36.441 9.543 -19.028 1.00 1.00 H new ATOM 866 N ARG A 66 37.462 11.083 -23.378 1.00 1.00 N ATOM 867 CA ARG A 66 38.029 11.587 -24.616 1.00 1.00 C ATOM 868 C ARG A 66 36.964 12.319 -25.425 1.00 1.00 C ATOM 869 O ARG A 66 37.262 13.321 -26.075 1.00 1.00 O ATOM 870 CB ARG A 66 38.605 10.422 -25.429 1.00 1.00 C ATOM 871 CG ARG A 66 39.217 10.934 -26.739 1.00 1.00 C ATOM 872 CD ARG A 66 39.751 9.756 -27.543 1.00 1.00 C ATOM 873 NE ARG A 66 38.669 8.832 -27.864 1.00 1.00 N ATOM 874 CZ ARG A 66 38.903 7.687 -28.508 1.00 1.00 C ATOM 875 NH1 ARG A 66 40.116 7.383 -28.887 1.00 1.00 N ATOM 876 NH2 ARG A 66 37.913 6.873 -28.766 1.00 1.00 N ATOM 0 H ARG A 66 37.537 10.073 -23.260 1.00 1.00 H new ATOM 0 HA ARG A 66 38.829 12.290 -24.382 1.00 1.00 H new ATOM 0 HB2 ARG A 66 39.364 9.903 -24.844 1.00 1.00 H new ATOM 0 HB3 ARG A 66 37.819 9.698 -25.646 1.00 1.00 H new ATOM 0 HG2 ARG A 66 38.467 11.473 -27.317 1.00 1.00 H new ATOM 0 HG3 ARG A 66 40.022 11.638 -26.527 1.00 1.00 H new ATOM 0 HD2 ARG A 66 40.217 10.114 -28.461 1.00 1.00 H new ATOM 0 HD3 ARG A 66 40.524 9.239 -26.974 1.00 1.00 H new ATOM 0 HE ARG A 66 37.714 9.066 -27.591 1.00 1.00 H new ATOM 0 HH11 ARG A 66 40.887 8.022 -28.691 1.00 1.00 H new ATOM 0 HH12 ARG A 66 40.292 6.507 -29.379 1.00 1.00 H new ATOM 0 HH21 ARG A 66 36.966 7.114 -28.475 1.00 1.00 H new ATOM 0 HH22 ARG A 66 38.088 5.997 -29.258 1.00 1.00 H new