USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 304 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 18 CYS SG : rot -168:sc= -1.16 USER MOD Set 1.2: A 21 CYS SG : rot 160:sc= -1.74! USER MOD Set 1.3: A 38 CYS SG : rot -128:sc= 0.382 USER MOD Set 1.4: A 39 CYS SG : rot 13:sc= 0.01 USER MOD Set 1.5: A 42 CYS SG : rot -61:sc= 1.66 USER MOD Set 1.6: A 45 LYS NZ :NH3+ 173:sc= -1.86 (180deg=-1.92) USER MOD Set 2.1: A 29 CYS SG : rot 100:sc= -0.126 USER MOD Set 2.2: A 32 CYS SG : rot -42:sc= 0.279 USER MOD Set 2.3: A 37 TYR OH : rot 23:sc= 0.811 USER MOD Set 2.4: A 43 GLN : amide:sc= -1.51! C(o=-7!,f=-8.5!) USER MOD Set 2.5: A 46 HIS : no HD1:sc= -3.23! C(o=-7!,f=-17!) USER MOD Set 2.6: A 50 HIS : no HD1:sc= -1.22! C(o=-7!,f=-12!) USER MOD Set 2.7: A 54 CYS SG : rot 171:sc= -2.01! USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN :FLIP amide:sc= -7.86! C(o=-9.4!,f=-7.9!) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.505 F(o=-1.5,f=-0.5) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 165 N ARG A 15 -0.289 -4.245 6.096 1.00 0.00 N ATOM 166 CA ARG A 15 0.079 -3.227 5.119 1.00 0.00 C ATOM 167 C ARG A 15 1.575 -3.272 4.824 1.00 0.00 C ATOM 168 O ARG A 15 2.391 -3.616 5.679 1.00 0.00 O ATOM 169 CB ARG A 15 -0.310 -1.838 5.629 1.00 0.00 C ATOM 170 CG ARG A 15 -0.368 -1.739 7.144 1.00 0.00 C ATOM 171 CD ARG A 15 1.025 -1.729 7.755 1.00 0.00 C ATOM 172 NE ARG A 15 0.998 -1.374 9.172 1.00 0.00 N ATOM 173 CZ ARG A 15 0.738 -2.243 10.142 1.00 0.00 C ATOM 174 NH1 ARG A 15 0.484 -3.511 9.850 1.00 0.00 N ATOM 175 NH2 ARG A 15 0.732 -1.844 11.408 1.00 0.00 N ATOM 0 HA ARG A 15 -0.462 -3.433 4.195 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.407 -1.108 5.253 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.283 -1.569 5.218 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.899 -0.831 7.430 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.936 -2.579 7.543 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.480 -2.712 7.636 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.653 -1.020 7.215 1.00 0.00 H new ATOM 0 HE ARG A 15 1.189 -0.406 9.430 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.488 -3.821 8.878 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.285 -4.176 10.597 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.927 -0.869 11.636 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.532 -2.512 12.152 1.00 0.00 H new ATOM 189 N PRO A 16 1.945 -2.917 3.585 1.00 0.00 N ATOM 190 CA PRO A 16 3.344 -2.908 3.148 1.00 0.00 C ATOM 191 C PRO A 16 4.152 -1.799 3.812 1.00 0.00 C ATOM 192 O PRO A 16 3.730 -1.228 4.818 1.00 0.00 O ATOM 193 CB PRO A 16 3.244 -2.667 1.640 1.00 0.00 C ATOM 194 CG PRO A 16 1.947 -1.956 1.455 1.00 0.00 C ATOM 195 CD PRO A 16 1.026 -2.496 2.514 1.00 0.00 C ATOM 0 HA PRO A 16 3.859 -3.832 3.412 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.079 -2.067 1.279 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.263 -3.606 1.087 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.074 -0.879 1.560 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.543 -2.134 0.458 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.325 -1.737 2.862 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.433 -3.332 2.142 1.00 0.00 H new ATOM 203 N ARG A 17 5.315 -1.497 3.243 1.00 0.00 N ATOM 204 CA ARG A 17 6.182 -0.456 3.782 1.00 0.00 C ATOM 205 C ARG A 17 6.985 0.212 2.669 1.00 0.00 C ATOM 206 O ARG A 17 7.432 -0.448 1.730 1.00 0.00 O ATOM 207 CB ARG A 17 7.131 -1.044 4.828 1.00 0.00 C ATOM 208 CG ARG A 17 7.541 -0.051 5.904 1.00 0.00 C ATOM 209 CD ARG A 17 6.362 0.337 6.782 1.00 0.00 C ATOM 210 NE ARG A 17 6.780 0.688 8.137 1.00 0.00 N ATOM 211 CZ ARG A 17 5.932 0.893 9.138 1.00 0.00 C ATOM 212 NH1 ARG A 17 4.626 0.783 8.938 1.00 0.00 N ATOM 213 NH2 ARG A 17 6.390 1.210 10.343 1.00 0.00 N ATOM 0 H ARG A 17 5.678 -1.959 2.409 1.00 0.00 H new ATOM 0 HA ARG A 17 5.553 0.298 4.255 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.652 -1.901 5.300 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.026 -1.415 4.327 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.328 -0.485 6.521 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.958 0.842 5.437 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.839 1.182 6.334 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.654 -0.490 6.824 1.00 0.00 H new ATOM 0 HE ARG A 17 7.778 0.781 8.325 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.270 0.540 8.013 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.977 0.941 9.709 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.394 1.296 10.501 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.738 1.367 11.111 1.00 0.00 H new ATOM 227 N CYS A 18 7.163 1.524 2.781 1.00 0.00 N ATOM 228 CA CYS A 18 7.910 2.282 1.785 1.00 0.00 C ATOM 229 C CYS A 18 9.341 1.765 1.669 1.00 0.00 C ATOM 230 O CYS A 18 9.838 1.078 2.560 1.00 0.00 O ATOM 231 CB CYS A 18 7.921 3.768 2.148 1.00 0.00 C ATOM 232 SG CYS A 18 8.257 4.875 0.741 1.00 0.00 S ATOM 0 H CYS A 18 6.800 2.084 3.552 1.00 0.00 H new ATOM 0 HA CYS A 18 7.417 2.154 0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.957 4.032 2.582 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.674 3.937 2.918 1.00 0.00 H new ATOM 0 HG CYS A 18 8.502 6.074 1.181 1.00 0.00 H new ATOM 237 N ALA A 19 9.997 2.100 0.563 1.00 0.00 N ATOM 238 CA ALA A 19 11.371 1.672 0.330 1.00 0.00 C ATOM 239 C ALA A 19 12.345 2.832 0.504 1.00 0.00 C ATOM 240 O ALA A 19 13.550 2.679 0.307 1.00 0.00 O ATOM 241 CB ALA A 19 11.508 1.069 -1.060 1.00 0.00 C ATOM 0 H ALA A 19 9.599 2.667 -0.186 1.00 0.00 H new ATOM 0 HA ALA A 19 11.618 0.911 1.070 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.539 0.754 -1.220 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.847 0.207 -1.149 1.00 0.00 H new ATOM 0 HB3 ALA A 19 11.236 1.814 -1.808 1.00 0.00 H new ATOM 247 N TYR A 20 11.814 3.993 0.874 1.00 0.00 N ATOM 248 CA TYR A 20 12.637 5.180 1.071 1.00 0.00 C ATOM 249 C TYR A 20 12.523 5.690 2.505 1.00 0.00 C ATOM 250 O TYR A 20 13.519 6.059 3.127 1.00 0.00 O ATOM 251 CB TYR A 20 12.224 6.281 0.093 1.00 0.00 C ATOM 252 CG TYR A 20 12.810 7.635 0.422 1.00 0.00 C ATOM 253 CD1 TYR A 20 12.259 8.429 1.421 1.00 0.00 C ATOM 254 CD2 TYR A 20 13.915 8.121 -0.266 1.00 0.00 C ATOM 255 CE1 TYR A 20 12.791 9.667 1.724 1.00 0.00 C ATOM 256 CE2 TYR A 20 14.455 9.357 0.032 1.00 0.00 C ATOM 257 CZ TYR A 20 13.889 10.127 1.027 1.00 0.00 C ATOM 258 OH TYR A 20 14.423 11.359 1.327 1.00 0.00 O ATOM 0 H TYR A 20 10.818 4.137 1.043 1.00 0.00 H new ATOM 0 HA TYR A 20 13.675 4.906 0.883 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.532 5.996 -0.913 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.137 6.358 0.084 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.400 8.072 1.970 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.359 7.522 -1.047 1.00 0.00 H new ATOM 0 HE1 TYR A 20 12.350 10.272 2.502 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.316 9.719 -0.511 1.00 0.00 H new ATOM 0 HH TYR A 20 15.193 11.532 0.746 1.00 0.00 H new ATOM 268 N CYS A 21 11.300 5.706 3.024 1.00 0.00 N ATOM 269 CA CYS A 21 11.052 6.170 4.384 1.00 0.00 C ATOM 270 C CYS A 21 10.579 5.022 5.272 1.00 0.00 C ATOM 271 O CYS A 21 10.476 5.168 6.490 1.00 0.00 O ATOM 272 CB CYS A 21 10.010 7.290 4.382 1.00 0.00 C ATOM 273 SG CYS A 21 8.326 6.738 3.960 1.00 0.00 S ATOM 0 H CYS A 21 10.465 5.403 2.523 1.00 0.00 H new ATOM 0 HA CYS A 21 11.989 6.556 4.786 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.992 7.757 5.367 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.318 8.057 3.672 1.00 0.00 H new ATOM 0 HG CYS A 21 7.463 7.613 4.384 1.00 0.00 H new ATOM 278 N SER A 22 10.294 3.881 4.653 1.00 0.00 N ATOM 279 CA SER A 22 9.829 2.709 5.386 1.00 0.00 C ATOM 280 C SER A 22 8.518 3.005 6.109 1.00 0.00 C ATOM 281 O SER A 22 8.304 2.560 7.236 1.00 0.00 O ATOM 282 CB SER A 22 10.889 2.258 6.393 1.00 0.00 C ATOM 283 OG SER A 22 12.131 2.021 5.754 1.00 0.00 O ATOM 0 H SER A 22 10.377 3.743 3.646 1.00 0.00 H new ATOM 0 HA SER A 22 9.655 1.907 4.668 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.012 3.020 7.162 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.555 1.350 6.895 1.00 0.00 H new ATOM 0 HG SER A 22 12.792 1.736 6.419 1.00 0.00 H new ATOM 289 N ALA A 23 7.645 3.760 5.451 1.00 0.00 N ATOM 290 CA ALA A 23 6.354 4.115 6.028 1.00 0.00 C ATOM 291 C ALA A 23 5.226 3.318 5.382 1.00 0.00 C ATOM 292 O ALA A 23 5.364 2.826 4.262 1.00 0.00 O ATOM 293 CB ALA A 23 6.102 5.608 5.879 1.00 0.00 C ATOM 0 H ALA A 23 7.808 4.138 4.518 1.00 0.00 H new ATOM 0 HA ALA A 23 6.377 3.866 7.089 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.135 5.859 6.314 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.886 6.163 6.394 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.104 5.874 4.822 1.00 0.00 H new ATOM 299 N GLU A 24 4.111 3.195 6.095 1.00 0.00 N ATOM 300 CA GLU A 24 2.960 2.456 5.589 1.00 0.00 C ATOM 301 C GLU A 24 2.712 2.775 4.118 1.00 0.00 C ATOM 302 O GLU A 24 2.294 3.880 3.773 1.00 0.00 O ATOM 303 CB GLU A 24 1.712 2.787 6.411 1.00 0.00 C ATOM 304 CG GLU A 24 1.486 1.843 7.580 1.00 0.00 C ATOM 305 CD GLU A 24 0.579 2.435 8.641 1.00 0.00 C ATOM 306 OE1 GLU A 24 1.060 3.275 9.430 1.00 0.00 O ATOM 307 OE2 GLU A 24 -0.611 2.060 8.682 1.00 0.00 O ATOM 0 H GLU A 24 3.980 3.597 7.023 1.00 0.00 H new ATOM 0 HA GLU A 24 3.176 1.391 5.681 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.796 3.806 6.789 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.839 2.759 5.758 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.051 0.914 7.213 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.447 1.590 8.029 1.00 0.00 H new ATOM 314 N ALA A 25 2.973 1.799 3.255 1.00 0.00 N ATOM 315 CA ALA A 25 2.777 1.974 1.821 1.00 0.00 C ATOM 316 C ALA A 25 1.355 1.604 1.412 1.00 0.00 C ATOM 317 O ALA A 25 0.678 0.843 2.103 1.00 0.00 O ATOM 318 CB ALA A 25 3.785 1.139 1.045 1.00 0.00 C ATOM 0 H ALA A 25 3.321 0.879 3.524 1.00 0.00 H new ATOM 0 HA ALA A 25 2.933 3.026 1.584 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.627 1.279 -0.024 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.796 1.453 1.307 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.655 0.086 1.296 1.00 0.00 H new ATOM 324 N SER A 26 0.908 2.148 0.284 1.00 0.00 N ATOM 325 CA SER A 26 -0.435 1.879 -0.214 1.00 0.00 C ATOM 326 C SER A 26 -0.397 1.464 -1.682 1.00 0.00 C ATOM 327 O SER A 26 -1.175 0.616 -2.121 1.00 0.00 O ATOM 328 CB SER A 26 -1.322 3.114 -0.044 1.00 0.00 C ATOM 329 OG SER A 26 -1.982 3.099 1.210 1.00 0.00 O ATOM 0 H SER A 26 1.457 2.777 -0.302 1.00 0.00 H new ATOM 0 HA SER A 26 -0.854 1.057 0.367 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.715 4.016 -0.128 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.059 3.149 -0.846 1.00 0.00 H new ATOM 0 HG SER A 26 -2.541 3.899 1.295 1.00 0.00 H new ATOM 335 N LYS A 27 0.514 2.069 -2.437 1.00 0.00 N ATOM 336 CA LYS A 27 0.657 1.764 -3.856 1.00 0.00 C ATOM 337 C LYS A 27 2.014 1.128 -4.142 1.00 0.00 C ATOM 338 O LYS A 27 2.998 1.409 -3.457 1.00 0.00 O ATOM 339 CB LYS A 27 0.491 3.035 -4.691 1.00 0.00 C ATOM 340 CG LYS A 27 -0.832 3.745 -4.462 1.00 0.00 C ATOM 341 CD LYS A 27 -2.002 2.926 -4.981 1.00 0.00 C ATOM 342 CE LYS A 27 -2.326 3.271 -6.427 1.00 0.00 C ATOM 343 NZ LYS A 27 -3.597 2.637 -6.877 1.00 0.00 N ATOM 0 H LYS A 27 1.165 2.774 -2.090 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.122 1.053 -4.130 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.306 3.721 -4.460 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.579 2.780 -5.747 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.964 3.935 -3.397 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.816 4.715 -4.960 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.767 1.864 -4.903 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.878 3.106 -4.358 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.402 4.353 -6.534 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.509 2.944 -7.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.783 2.896 -7.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.516 1.603 -6.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.381 2.969 -6.279 1.00 0.00 H new ATOM 357 N ARG A 28 2.059 0.272 -5.157 1.00 0.00 N ATOM 358 CA ARG A 28 3.295 -0.403 -5.533 1.00 0.00 C ATOM 359 C ARG A 28 3.879 0.202 -6.807 1.00 0.00 C ATOM 360 O ARG A 28 3.219 0.980 -7.497 1.00 0.00 O ATOM 361 CB ARG A 28 3.045 -1.898 -5.735 1.00 0.00 C ATOM 362 CG ARG A 28 3.018 -2.691 -4.438 1.00 0.00 C ATOM 363 CD ARG A 28 3.363 -4.154 -4.673 1.00 0.00 C ATOM 364 NE ARG A 28 2.665 -4.701 -5.833 1.00 0.00 N ATOM 365 CZ ARG A 28 1.416 -5.152 -5.794 1.00 0.00 C ATOM 366 NH1 ARG A 28 0.731 -5.120 -4.659 1.00 0.00 N ATOM 367 NH2 ARG A 28 0.850 -5.636 -6.892 1.00 0.00 N ATOM 0 H ARG A 28 1.254 0.029 -5.734 1.00 0.00 H new ATOM 0 HA ARG A 28 4.013 -0.268 -4.724 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.095 -2.032 -6.253 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.822 -2.304 -6.383 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.725 -2.258 -3.731 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.029 -2.617 -3.985 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.439 -4.254 -4.817 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.104 -4.734 -3.787 1.00 0.00 H new ATOM 0 HE ARG A 28 3.164 -4.739 -6.722 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.163 -4.748 -3.813 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.228 -5.467 -4.632 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.374 -5.662 -7.767 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.109 -5.982 -6.861 1.00 0.00 H new ATOM 381 N CYS A 29 5.120 -0.160 -7.113 1.00 0.00 N ATOM 382 CA CYS A 29 5.794 0.346 -8.302 1.00 0.00 C ATOM 383 C CYS A 29 4.974 0.059 -9.556 1.00 0.00 C ATOM 384 O CYS A 29 4.791 -1.096 -9.940 1.00 0.00 O ATOM 385 CB CYS A 29 7.183 -0.282 -8.433 1.00 0.00 C ATOM 386 SG CYS A 29 8.240 0.508 -9.690 1.00 0.00 S ATOM 0 H CYS A 29 5.680 -0.803 -6.553 1.00 0.00 H new ATOM 0 HA CYS A 29 5.899 1.426 -8.197 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.686 -0.231 -7.467 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.071 -1.338 -8.679 1.00 0.00 H new ATOM 0 HG CYS A 29 9.070 1.323 -9.109 1.00 0.00 H new ATOM 391 N SER A 30 4.481 1.119 -10.190 1.00 0.00 N ATOM 392 CA SER A 30 3.677 0.981 -11.399 1.00 0.00 C ATOM 393 C SER A 30 4.518 0.443 -12.552 1.00 0.00 C ATOM 394 O SER A 30 4.008 0.203 -13.647 1.00 0.00 O ATOM 395 CB SER A 30 3.064 2.329 -11.785 1.00 0.00 C ATOM 396 OG SER A 30 4.069 3.268 -12.126 1.00 0.00 O ATOM 0 H SER A 30 4.624 2.082 -9.886 1.00 0.00 H new ATOM 0 HA SER A 30 2.876 0.271 -11.194 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.386 2.195 -12.628 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.470 2.713 -10.956 1.00 0.00 H new ATOM 0 HG SER A 30 3.651 4.120 -12.370 1.00 0.00 H new ATOM 402 N ARG A 31 5.809 0.257 -12.299 1.00 0.00 N ATOM 403 CA ARG A 31 6.722 -0.251 -13.315 1.00 0.00 C ATOM 404 C ARG A 31 6.802 -1.774 -13.262 1.00 0.00 C ATOM 405 O ARG A 31 6.629 -2.451 -14.276 1.00 0.00 O ATOM 406 CB ARG A 31 8.116 0.350 -13.126 1.00 0.00 C ATOM 407 CG ARG A 31 8.119 1.868 -13.048 1.00 0.00 C ATOM 408 CD ARG A 31 9.508 2.407 -12.740 1.00 0.00 C ATOM 409 NE ARG A 31 10.242 2.754 -13.954 1.00 0.00 N ATOM 410 CZ ARG A 31 10.127 3.923 -14.573 1.00 0.00 C ATOM 411 NH1 ARG A 31 9.312 4.853 -14.095 1.00 0.00 N ATOM 412 NH2 ARG A 31 10.828 4.164 -15.673 1.00 0.00 N ATOM 0 H ARG A 31 6.247 0.451 -11.398 1.00 0.00 H new ATOM 0 HA ARG A 31 6.337 0.042 -14.292 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.556 -0.053 -12.214 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.753 0.036 -13.953 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.768 2.283 -13.993 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.421 2.195 -12.277 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.422 3.288 -12.104 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.070 1.661 -12.177 1.00 0.00 H new ATOM 0 HE ARG A 31 10.878 2.060 -14.348 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.771 4.671 -13.249 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.226 5.750 -14.573 1.00 0.00 H new ATOM 0 HH21 ARG A 31 11.456 3.451 -16.044 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.739 5.062 -16.148 1.00 0.00 H new ATOM 426 N CYS A 32 7.065 -2.307 -12.073 1.00 0.00 N ATOM 427 CA CYS A 32 7.168 -3.749 -11.887 1.00 0.00 C ATOM 428 C CYS A 32 6.131 -4.243 -10.882 1.00 0.00 C ATOM 429 O CYS A 32 5.729 -5.406 -10.913 1.00 0.00 O ATOM 430 CB CYS A 32 8.574 -4.123 -11.412 1.00 0.00 C ATOM 431 SG CYS A 32 9.128 -3.209 -9.937 1.00 0.00 S ATOM 0 H CYS A 32 7.211 -1.761 -11.224 1.00 0.00 H new ATOM 0 HA CYS A 32 6.976 -4.229 -12.846 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.601 -5.191 -11.196 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.280 -3.944 -12.223 1.00 0.00 H new ATOM 0 HG CYS A 32 8.779 -1.961 -10.043 1.00 0.00 H new ATOM 436 N GLN A 33 5.704 -3.352 -9.994 1.00 0.00 N ATOM 437 CA GLN A 33 4.715 -3.698 -8.980 1.00 0.00 C ATOM 438 C GLN A 33 5.280 -4.715 -7.993 1.00 0.00 C ATOM 439 O GLN A 33 4.549 -5.548 -7.459 1.00 0.00 O ATOM 440 CB GLN A 33 3.453 -4.256 -9.639 1.00 0.00 C ATOM 441 CG GLN A 33 3.040 -3.506 -10.895 1.00 0.00 C ATOM 442 CD GLN A 33 3.726 -4.033 -12.141 1.00 0.00 C ATOM 443 OE1 GLN A 33 4.390 -3.145 -12.871 1.00 0.00 O flip ATOM 444 NE2 GLN A 33 3.660 -5.224 -12.443 1.00 0.00 N flip ATOM 0 H GLN A 33 6.027 -2.385 -9.956 1.00 0.00 H new ATOM 0 HA GLN A 33 4.460 -2.791 -8.432 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.617 -5.304 -9.889 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.634 -4.224 -8.921 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.960 -3.581 -11.020 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.274 -2.448 -10.776 1.00 0.00 H new ATOM 0 HE21 GLN A 33 3.138 -5.872 -11.852 1.00 0.00 H new ATOM 0 HE22 GLN A 33 4.127 -5.564 -13.284 1.00 0.00 H new ATOM 453 N ASN A 34 6.585 -4.640 -7.756 1.00 0.00 N ATOM 454 CA ASN A 34 7.248 -5.555 -6.834 1.00 0.00 C ATOM 455 C ASN A 34 7.765 -4.810 -5.606 1.00 0.00 C ATOM 456 O ASN A 34 8.335 -5.413 -4.698 1.00 0.00 O ATOM 457 CB ASN A 34 8.405 -6.270 -7.535 1.00 0.00 C ATOM 458 CG ASN A 34 7.927 -7.371 -8.462 1.00 0.00 C ATOM 459 OD1 ASN A 34 7.147 -6.998 -9.470 1.00 0.00 O flip ATOM 460 ND2 ASN A 34 8.256 -8.542 -8.273 1.00 0.00 N flip ATOM 0 H ASN A 34 7.205 -3.955 -8.189 1.00 0.00 H new ATOM 0 HA ASN A 34 6.517 -6.295 -6.508 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.985 -5.544 -8.106 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.074 -6.694 -6.786 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.857 -8.782 -7.485 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.927 -9.272 -8.905 1.00 0.00 H new ATOM 467 N GLU A 35 7.560 -3.497 -5.588 1.00 0.00 N ATOM 468 CA GLU A 35 8.006 -2.670 -4.472 1.00 0.00 C ATOM 469 C GLU A 35 6.844 -1.870 -3.890 1.00 0.00 C ATOM 470 O GLU A 35 5.771 -1.791 -4.487 1.00 0.00 O ATOM 471 CB GLU A 35 9.118 -1.721 -4.924 1.00 0.00 C ATOM 472 CG GLU A 35 9.867 -1.070 -3.773 1.00 0.00 C ATOM 473 CD GLU A 35 10.337 -2.076 -2.740 1.00 0.00 C ATOM 474 OE1 GLU A 35 11.390 -2.709 -2.963 1.00 0.00 O ATOM 475 OE2 GLU A 35 9.651 -2.229 -1.708 1.00 0.00 O ATOM 0 H GLU A 35 7.089 -2.983 -6.332 1.00 0.00 H new ATOM 0 HA GLU A 35 8.395 -3.330 -3.696 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.826 -2.273 -5.542 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.686 -0.942 -5.553 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.728 -0.528 -4.165 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.220 -0.336 -3.292 1.00 0.00 H new ATOM 482 N TRP A 36 7.068 -1.280 -2.721 1.00 0.00 N ATOM 483 CA TRP A 36 6.040 -0.487 -2.057 1.00 0.00 C ATOM 484 C TRP A 36 6.541 0.924 -1.771 1.00 0.00 C ATOM 485 O TRP A 36 7.735 1.138 -1.559 1.00 0.00 O ATOM 486 CB TRP A 36 5.608 -1.162 -0.754 1.00 0.00 C ATOM 487 CG TRP A 36 4.752 -2.373 -0.968 1.00 0.00 C ATOM 488 CD1 TRP A 36 5.140 -3.679 -0.864 1.00 0.00 C ATOM 489 CD2 TRP A 36 3.366 -2.391 -1.323 1.00 0.00 C ATOM 490 NE1 TRP A 36 4.077 -4.507 -1.134 1.00 0.00 N ATOM 491 CE2 TRP A 36 2.977 -3.742 -1.418 1.00 0.00 C ATOM 492 CE3 TRP A 36 2.414 -1.398 -1.569 1.00 0.00 C ATOM 493 CZ2 TRP A 36 1.679 -4.121 -1.749 1.00 0.00 C ATOM 494 CZ3 TRP A 36 1.126 -1.776 -1.898 1.00 0.00 C ATOM 495 CH2 TRP A 36 0.768 -3.128 -1.984 1.00 0.00 C ATOM 0 H TRP A 36 7.951 -1.336 -2.214 1.00 0.00 H new ATOM 0 HA TRP A 36 5.181 -0.419 -2.725 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.496 -1.448 -0.190 1.00 0.00 H new ATOM 0 HB3 TRP A 36 5.061 -0.443 -0.144 1.00 0.00 H new ATOM 0 HD1 TRP A 36 6.135 -4.011 -0.608 1.00 0.00 H new ATOM 0 HE1 TRP A 36 4.103 -5.527 -1.124 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.680 -0.353 -1.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 1.401 -5.162 -1.818 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.383 -1.017 -2.092 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.247 -3.391 -2.241 1.00 0.00 H new ATOM 506 N TYR A 37 5.623 1.884 -1.767 1.00 0.00 N ATOM 507 CA TYR A 37 5.974 3.276 -1.509 1.00 0.00 C ATOM 508 C TYR A 37 4.770 4.052 -0.982 1.00 0.00 C ATOM 509 O TYR A 37 3.701 4.051 -1.592 1.00 0.00 O ATOM 510 CB TYR A 37 6.502 3.935 -2.784 1.00 0.00 C ATOM 511 CG TYR A 37 7.795 3.332 -3.286 1.00 0.00 C ATOM 512 CD1 TYR A 37 9.020 3.743 -2.776 1.00 0.00 C ATOM 513 CD2 TYR A 37 7.790 2.353 -4.271 1.00 0.00 C ATOM 514 CE1 TYR A 37 10.203 3.196 -3.233 1.00 0.00 C ATOM 515 CE2 TYR A 37 8.969 1.799 -4.733 1.00 0.00 C ATOM 516 CZ TYR A 37 10.173 2.224 -4.211 1.00 0.00 C ATOM 517 OH TYR A 37 11.349 1.675 -4.669 1.00 0.00 O ATOM 0 H TYR A 37 4.630 1.724 -1.939 1.00 0.00 H new ATOM 0 HA TYR A 37 6.755 3.293 -0.749 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.746 3.854 -3.565 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.655 4.998 -2.597 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.048 4.503 -2.009 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.849 2.019 -4.683 1.00 0.00 H new ATOM 0 HE1 TYR A 37 11.147 3.528 -2.826 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.948 1.037 -5.499 1.00 0.00 H new ATOM 0 HH TYR A 37 12.048 1.786 -3.991 1.00 0.00 H new ATOM 527 N CYS A 38 4.954 4.715 0.154 1.00 0.00 N ATOM 528 CA CYS A 38 3.885 5.497 0.765 1.00 0.00 C ATOM 529 C CYS A 38 3.449 6.634 -0.155 1.00 0.00 C ATOM 530 O CYS A 38 2.261 6.942 -0.258 1.00 0.00 O ATOM 531 CB CYS A 38 4.344 6.063 2.110 1.00 0.00 C ATOM 532 SG CYS A 38 5.473 7.486 1.973 1.00 0.00 S ATOM 0 H CYS A 38 5.833 4.727 0.671 1.00 0.00 H new ATOM 0 HA CYS A 38 3.033 4.837 0.927 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.467 6.363 2.684 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.840 5.273 2.674 1.00 0.00 H new ATOM 0 HG CYS A 38 6.538 7.265 2.686 1.00 0.00 H new ATOM 537 N CYS A 39 4.417 7.252 -0.822 1.00 0.00 N ATOM 538 CA CYS A 39 4.133 8.355 -1.733 1.00 0.00 C ATOM 539 C CYS A 39 4.948 8.224 -3.015 1.00 0.00 C ATOM 540 O CYS A 39 6.007 7.597 -3.028 1.00 0.00 O ATOM 541 CB CYS A 39 4.436 9.694 -1.057 1.00 0.00 C ATOM 542 SG CYS A 39 3.234 10.171 0.207 1.00 0.00 S ATOM 0 H CYS A 39 5.405 7.008 -0.749 1.00 0.00 H new ATOM 0 HA CYS A 39 3.075 8.318 -1.991 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.425 9.644 -0.602 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.475 10.473 -1.819 1.00 0.00 H new ATOM 0 HG CYS A 39 2.475 9.154 0.490 1.00 0.00 H new ATOM 548 N ARG A 40 4.447 8.819 -4.093 1.00 0.00 N ATOM 549 CA ARG A 40 5.127 8.766 -5.381 1.00 0.00 C ATOM 550 C ARG A 40 6.562 9.269 -5.260 1.00 0.00 C ATOM 551 O ARG A 40 7.493 8.647 -5.769 1.00 0.00 O ATOM 552 CB ARG A 40 4.369 9.599 -6.417 1.00 0.00 C ATOM 553 CG ARG A 40 5.130 9.794 -7.717 1.00 0.00 C ATOM 554 CD ARG A 40 4.907 8.632 -8.673 1.00 0.00 C ATOM 555 NE ARG A 40 5.028 9.042 -10.070 1.00 0.00 N ATOM 556 CZ ARG A 40 4.051 9.630 -10.751 1.00 0.00 C ATOM 557 NH1 ARG A 40 2.887 9.877 -10.167 1.00 0.00 N ATOM 558 NH2 ARG A 40 4.238 9.973 -12.019 1.00 0.00 N ATOM 0 H ARG A 40 3.572 9.343 -4.099 1.00 0.00 H new ATOM 0 HA ARG A 40 5.151 7.726 -5.708 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.416 9.115 -6.633 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.141 10.575 -5.989 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.811 10.723 -8.191 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.195 9.893 -7.505 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.631 7.845 -8.462 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.917 8.208 -8.504 1.00 0.00 H new ATOM 0 HE ARG A 40 5.912 8.867 -10.549 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.740 9.615 -9.192 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.138 10.329 -10.692 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.133 9.785 -12.472 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.487 10.425 -12.541 1.00 0.00 H new ATOM 572 N GLU A 41 6.732 10.400 -4.581 1.00 0.00 N ATOM 573 CA GLU A 41 8.054 10.987 -4.395 1.00 0.00 C ATOM 574 C GLU A 41 9.066 9.925 -3.975 1.00 0.00 C ATOM 575 O GLU A 41 10.088 9.731 -4.634 1.00 0.00 O ATOM 576 CB GLU A 41 7.999 12.098 -3.344 1.00 0.00 C ATOM 577 CG GLU A 41 8.904 13.278 -3.658 1.00 0.00 C ATOM 578 CD GLU A 41 8.925 14.309 -2.547 1.00 0.00 C ATOM 579 OE1 GLU A 41 7.865 14.535 -1.927 1.00 0.00 O ATOM 580 OE2 GLU A 41 10.002 14.890 -2.297 1.00 0.00 O ATOM 0 H GLU A 41 5.972 10.927 -4.151 1.00 0.00 H new ATOM 0 HA GLU A 41 8.373 11.412 -5.347 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.972 12.452 -3.255 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.278 11.684 -2.375 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.918 12.917 -3.833 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.570 13.751 -4.581 1.00 0.00 H new ATOM 587 N CYS A 42 8.774 9.240 -2.875 1.00 0.00 N ATOM 588 CA CYS A 42 9.658 8.198 -2.365 1.00 0.00 C ATOM 589 C CYS A 42 10.017 7.203 -3.465 1.00 0.00 C ATOM 590 O CYS A 42 11.191 6.926 -3.705 1.00 0.00 O ATOM 591 CB CYS A 42 8.996 7.466 -1.196 1.00 0.00 C ATOM 592 SG CYS A 42 9.033 8.388 0.375 1.00 0.00 S ATOM 0 H CYS A 42 7.932 9.387 -2.319 1.00 0.00 H new ATOM 0 HA CYS A 42 10.575 8.673 -2.015 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.959 7.252 -1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.493 6.506 -1.054 1.00 0.00 H new ATOM 0 HG CYS A 42 10.267 8.598 0.726 1.00 0.00 H new ATOM 597 N GLN A 43 8.996 6.671 -4.130 1.00 0.00 N ATOM 598 CA GLN A 43 9.204 5.707 -5.204 1.00 0.00 C ATOM 599 C GLN A 43 10.188 6.246 -6.237 1.00 0.00 C ATOM 600 O GLN A 43 10.782 5.485 -7.001 1.00 0.00 O ATOM 601 CB GLN A 43 7.873 5.367 -5.877 1.00 0.00 C ATOM 602 CG GLN A 43 8.021 4.478 -7.101 1.00 0.00 C ATOM 603 CD GLN A 43 6.789 4.492 -7.985 1.00 0.00 C ATOM 604 OE1 GLN A 43 5.956 5.394 -7.894 1.00 0.00 O ATOM 605 NE2 GLN A 43 6.667 3.490 -8.848 1.00 0.00 N ATOM 0 H GLN A 43 8.018 6.891 -3.944 1.00 0.00 H new ATOM 0 HA GLN A 43 9.624 4.801 -4.768 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.226 4.871 -5.154 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.375 6.292 -6.168 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.884 4.806 -7.681 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.222 3.456 -6.781 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.381 2.763 -8.890 1.00 0.00 H new ATOM 0 HE22 GLN A 43 5.859 3.447 -9.469 1.00 0.00 H new ATOM 614 N VAL A 44 10.355 7.565 -6.255 1.00 0.00 N ATOM 615 CA VAL A 44 11.267 8.207 -7.194 1.00 0.00 C ATOM 616 C VAL A 44 12.645 8.405 -6.573 1.00 0.00 C ATOM 617 O VAL A 44 13.668 8.263 -7.244 1.00 0.00 O ATOM 618 CB VAL A 44 10.725 9.571 -7.660 1.00 0.00 C ATOM 619 CG1 VAL A 44 11.623 10.164 -8.734 1.00 0.00 C ATOM 620 CG2 VAL A 44 9.297 9.432 -8.165 1.00 0.00 C ATOM 0 H VAL A 44 9.871 8.209 -5.630 1.00 0.00 H new ATOM 0 HA VAL A 44 11.352 7.545 -8.056 1.00 0.00 H new ATOM 0 HB VAL A 44 10.721 10.251 -6.808 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.224 11.128 -9.051 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.627 10.301 -8.333 1.00 0.00 H new ATOM 0 HG13 VAL A 44 11.662 9.489 -9.589 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.930 10.405 -8.490 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.274 8.737 -9.004 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.663 9.054 -7.363 1.00 0.00 H new ATOM 630 N LYS A 45 12.666 8.734 -5.286 1.00 0.00 N ATOM 631 CA LYS A 45 13.918 8.951 -4.571 1.00 0.00 C ATOM 632 C LYS A 45 14.718 7.656 -4.470 1.00 0.00 C ATOM 633 O LYS A 45 15.902 7.618 -4.807 1.00 0.00 O ATOM 634 CB LYS A 45 13.641 9.502 -3.170 1.00 0.00 C ATOM 635 CG LYS A 45 12.911 10.834 -3.174 1.00 0.00 C ATOM 636 CD LYS A 45 12.849 11.440 -1.782 1.00 0.00 C ATOM 637 CE LYS A 45 11.612 12.307 -1.607 1.00 0.00 C ATOM 638 NZ LYS A 45 10.418 11.501 -1.229 1.00 0.00 N ATOM 0 H LYS A 45 11.829 8.856 -4.716 1.00 0.00 H new ATOM 0 HA LYS A 45 14.506 9.678 -5.131 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.050 8.775 -2.613 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.587 9.617 -2.640 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.415 11.524 -3.850 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.900 10.695 -3.557 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.845 10.644 -1.037 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.742 12.039 -1.604 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.801 13.058 -0.840 1.00 0.00 H new ATOM 0 HE3 LYS A 45 11.410 12.842 -2.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.627 12.137 -1.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 10.151 10.883 -2.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 10.642 10.919 -0.397 1.00 0.00 H new ATOM 652 N HIS A 46 14.064 6.596 -4.005 1.00 0.00 N ATOM 653 CA HIS A 46 14.715 5.299 -3.862 1.00 0.00 C ATOM 654 C HIS A 46 15.012 4.687 -5.228 1.00 0.00 C ATOM 655 O HIS A 46 15.741 3.700 -5.331 1.00 0.00 O ATOM 656 CB HIS A 46 13.836 4.351 -3.046 1.00 0.00 C ATOM 657 CG HIS A 46 14.402 2.970 -2.918 1.00 0.00 C ATOM 658 ND1 HIS A 46 13.841 1.868 -3.527 1.00 0.00 N ATOM 659 CD2 HIS A 46 15.486 2.517 -2.247 1.00 0.00 C ATOM 660 CE1 HIS A 46 14.555 0.795 -3.235 1.00 0.00 C ATOM 661 NE2 HIS A 46 15.559 1.162 -2.459 1.00 0.00 N ATOM 0 H HIS A 46 13.084 6.610 -3.721 1.00 0.00 H new ATOM 0 HA HIS A 46 15.659 5.449 -3.338 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.692 4.769 -2.050 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.852 4.290 -3.511 1.00 0.00 H new ATOM 0 HD2 HIS A 46 16.167 3.110 -1.655 1.00 0.00 H new ATOM 0 HE1 HIS A 46 14.352 -0.210 -3.573 1.00 0.00 H new ATOM 0 HE2 HIS A 46 16.273 0.540 -2.079 1.00 0.00 H new ATOM 669 N TRP A 47 14.443 5.278 -6.272 1.00 0.00 N ATOM 670 CA TRP A 47 14.647 4.790 -7.631 1.00 0.00 C ATOM 671 C TRP A 47 16.089 4.342 -7.838 1.00 0.00 C ATOM 672 O TRP A 47 16.351 3.172 -8.115 1.00 0.00 O ATOM 673 CB TRP A 47 14.287 5.877 -8.645 1.00 0.00 C ATOM 674 CG TRP A 47 14.369 5.414 -10.067 1.00 0.00 C ATOM 675 CD1 TRP A 47 15.150 5.939 -11.057 1.00 0.00 C ATOM 676 CD2 TRP A 47 13.641 4.332 -10.660 1.00 0.00 C ATOM 677 NE1 TRP A 47 14.952 5.249 -12.229 1.00 0.00 N ATOM 678 CE2 TRP A 47 14.031 4.258 -12.011 1.00 0.00 C ATOM 679 CE3 TRP A 47 12.699 3.418 -10.180 1.00 0.00 C ATOM 680 CZ2 TRP A 47 13.511 3.307 -12.885 1.00 0.00 C ATOM 681 CZ3 TRP A 47 12.183 2.475 -11.048 1.00 0.00 C ATOM 682 CH2 TRP A 47 12.590 2.425 -12.388 1.00 0.00 C ATOM 0 H TRP A 47 13.837 6.096 -6.204 1.00 0.00 H new ATOM 0 HA TRP A 47 13.994 3.931 -7.783 1.00 0.00 H new ATOM 0 HB2 TRP A 47 13.276 6.231 -8.444 1.00 0.00 H new ATOM 0 HB3 TRP A 47 14.956 6.727 -8.508 1.00 0.00 H new ATOM 0 HD1 TRP A 47 15.824 6.774 -10.936 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.415 5.443 -13.117 1.00 0.00 H new ATOM 0 HE3 TRP A 47 12.380 3.448 -9.149 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.823 3.267 -13.918 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 11.454 1.764 -10.688 1.00 0.00 H new ATOM 0 HH2 TRP A 47 12.169 1.676 -13.042 1.00 0.00 H new ATOM 693 N GLU A 48 17.022 5.280 -7.701 1.00 0.00 N ATOM 694 CA GLU A 48 18.438 4.979 -7.874 1.00 0.00 C ATOM 695 C GLU A 48 18.767 3.587 -7.344 1.00 0.00 C ATOM 696 O GLU A 48 19.610 2.881 -7.898 1.00 0.00 O ATOM 697 CB GLU A 48 19.295 6.025 -7.160 1.00 0.00 C ATOM 698 CG GLU A 48 20.787 5.845 -7.383 1.00 0.00 C ATOM 699 CD GLU A 48 21.615 6.896 -6.668 1.00 0.00 C ATOM 700 OE1 GLU A 48 21.889 6.716 -5.463 1.00 0.00 O ATOM 701 OE2 GLU A 48 21.989 7.897 -7.314 1.00 0.00 O ATOM 0 H GLU A 48 16.822 6.253 -7.471 1.00 0.00 H new ATOM 0 HA GLU A 48 18.661 5.004 -8.941 1.00 0.00 H new ATOM 0 HB2 GLU A 48 19.002 7.017 -7.503 1.00 0.00 H new ATOM 0 HB3 GLU A 48 19.088 5.983 -6.091 1.00 0.00 H new ATOM 0 HG2 GLU A 48 21.085 4.855 -7.037 1.00 0.00 H new ATOM 0 HG3 GLU A 48 20.998 5.886 -8.451 1.00 0.00 H new ATOM 708 N LYS A 49 18.097 3.197 -6.265 1.00 0.00 N ATOM 709 CA LYS A 49 18.316 1.890 -5.658 1.00 0.00 C ATOM 710 C LYS A 49 17.322 0.866 -6.197 1.00 0.00 C ATOM 711 O LYS A 49 17.651 -0.310 -6.354 1.00 0.00 O ATOM 712 CB LYS A 49 18.192 1.985 -4.135 1.00 0.00 C ATOM 713 CG LYS A 49 19.143 2.989 -3.509 1.00 0.00 C ATOM 714 CD LYS A 49 18.576 3.568 -2.223 1.00 0.00 C ATOM 715 CE LYS A 49 19.643 4.297 -1.421 1.00 0.00 C ATOM 716 NZ LYS A 49 20.507 3.351 -0.661 1.00 0.00 N ATOM 0 H LYS A 49 17.397 3.769 -5.792 1.00 0.00 H new ATOM 0 HA LYS A 49 19.323 1.562 -5.915 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.168 2.258 -3.879 1.00 0.00 H new ATOM 0 HB3 LYS A 49 18.378 1.002 -3.702 1.00 0.00 H new ATOM 0 HG2 LYS A 49 20.098 2.506 -3.302 1.00 0.00 H new ATOM 0 HG3 LYS A 49 19.340 3.795 -4.216 1.00 0.00 H new ATOM 0 HD2 LYS A 49 17.764 4.256 -2.460 1.00 0.00 H new ATOM 0 HD3 LYS A 49 18.150 2.767 -1.619 1.00 0.00 H new ATOM 0 HE2 LYS A 49 20.260 4.892 -2.094 1.00 0.00 H new ATOM 0 HE3 LYS A 49 19.166 4.991 -0.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 21.222 3.886 -0.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 19.922 2.800 -0.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 20.982 2.705 -1.324 1.00 0.00 H new ATOM 730 N HIS A 50 16.105 1.321 -6.479 1.00 0.00 N ATOM 731 CA HIS A 50 15.064 0.444 -7.003 1.00 0.00 C ATOM 732 C HIS A 50 15.347 0.071 -8.455 1.00 0.00 C ATOM 733 O HIS A 50 15.496 -1.104 -8.786 1.00 0.00 O ATOM 734 CB HIS A 50 13.697 1.121 -6.895 1.00 0.00 C ATOM 735 CG HIS A 50 12.556 0.230 -7.283 1.00 0.00 C ATOM 736 ND1 HIS A 50 12.413 -1.058 -6.811 1.00 0.00 N ATOM 737 CD2 HIS A 50 11.500 0.450 -8.100 1.00 0.00 C ATOM 738 CE1 HIS A 50 11.319 -1.592 -7.324 1.00 0.00 C ATOM 739 NE2 HIS A 50 10.746 -0.698 -8.109 1.00 0.00 N ATOM 0 H HIS A 50 15.816 2.291 -6.354 1.00 0.00 H new ATOM 0 HA HIS A 50 15.058 -0.469 -6.407 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.549 1.462 -5.870 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.688 2.007 -7.530 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.289 1.359 -8.644 1.00 0.00 H new ATOM 0 HE1 HIS A 50 10.955 -2.591 -7.134 1.00 0.00 H new ATOM 0 HE2 HIS A 50 9.884 -0.837 -8.636 1.00 0.00 H new ATOM 747 N GLY A 51 15.420 1.080 -9.317 1.00 0.00 N ATOM 748 CA GLY A 51 15.684 0.837 -10.723 1.00 0.00 C ATOM 749 C GLY A 51 16.626 -0.330 -10.943 1.00 0.00 C ATOM 750 O GLY A 51 16.532 -1.033 -11.948 1.00 0.00 O ATOM 0 H GLY A 51 15.301 2.062 -9.067 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.743 0.642 -11.238 1.00 0.00 H new ATOM 0 HA3 GLY A 51 16.112 1.735 -11.170 1.00 0.00 H new ATOM 754 N LYS A 52 17.540 -0.536 -10.000 1.00 0.00 N ATOM 755 CA LYS A 52 18.504 -1.625 -10.094 1.00 0.00 C ATOM 756 C LYS A 52 17.798 -2.961 -10.303 1.00 0.00 C ATOM 757 O LYS A 52 18.135 -3.718 -11.214 1.00 0.00 O ATOM 758 CB LYS A 52 19.364 -1.683 -8.829 1.00 0.00 C ATOM 759 CG LYS A 52 20.259 -0.470 -8.645 1.00 0.00 C ATOM 760 CD LYS A 52 21.391 -0.754 -7.672 1.00 0.00 C ATOM 761 CE LYS A 52 21.988 0.532 -7.121 1.00 0.00 C ATOM 762 NZ LYS A 52 23.066 1.064 -7.999 1.00 0.00 N ATOM 0 H LYS A 52 17.633 0.038 -9.162 1.00 0.00 H new ATOM 0 HA LYS A 52 19.146 -1.435 -10.954 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.712 -1.778 -7.961 1.00 0.00 H new ATOM 0 HB3 LYS A 52 19.983 -2.579 -8.862 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.672 -0.172 -9.609 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.666 0.369 -8.280 1.00 0.00 H new ATOM 0 HD2 LYS A 52 21.020 -1.366 -6.850 1.00 0.00 H new ATOM 0 HD3 LYS A 52 22.168 -1.331 -8.174 1.00 0.00 H new ATOM 0 HE2 LYS A 52 21.203 1.281 -7.016 1.00 0.00 H new ATOM 0 HE3 LYS A 52 22.389 0.348 -6.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 23.447 1.941 -7.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 23.827 0.360 -8.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 22.678 1.264 -8.943 1.00 0.00 H new ATOM 776 N THR A 53 16.815 -3.245 -9.454 1.00 0.00 N ATOM 777 CA THR A 53 16.061 -4.489 -9.546 1.00 0.00 C ATOM 778 C THR A 53 14.684 -4.253 -10.155 1.00 0.00 C ATOM 779 O THR A 53 13.937 -5.198 -10.412 1.00 0.00 O ATOM 780 CB THR A 53 15.893 -5.147 -8.163 1.00 0.00 C ATOM 781 OG1 THR A 53 15.070 -4.326 -7.327 1.00 0.00 O ATOM 782 CG2 THR A 53 17.244 -5.364 -7.499 1.00 0.00 C ATOM 0 H THR A 53 16.523 -2.630 -8.695 1.00 0.00 H new ATOM 0 HA THR A 53 16.631 -5.158 -10.191 1.00 0.00 H new ATOM 0 HB THR A 53 15.415 -6.117 -8.302 1.00 0.00 H new ATOM 0 HG1 THR A 53 14.967 -4.752 -6.450 1.00 0.00 H new ATOM 0 HG21 THR A 53 17.100 -5.830 -6.524 1.00 0.00 H new ATOM 0 HG22 THR A 53 17.857 -6.014 -8.124 1.00 0.00 H new ATOM 0 HG23 THR A 53 17.745 -4.405 -7.372 1.00 0.00 H new ATOM 790 N CYS A 54 14.352 -2.987 -10.385 1.00 0.00 N ATOM 791 CA CYS A 54 13.064 -2.626 -10.964 1.00 0.00 C ATOM 792 C CYS A 54 12.780 -3.453 -12.215 1.00 0.00 C ATOM 793 O CYS A 54 13.680 -4.080 -12.775 1.00 0.00 O ATOM 794 CB CYS A 54 13.035 -1.136 -11.307 1.00 0.00 C ATOM 795 SG CYS A 54 11.415 -0.538 -11.887 1.00 0.00 S ATOM 0 H CYS A 54 14.958 -2.193 -10.179 1.00 0.00 H new ATOM 0 HA CYS A 54 12.290 -2.837 -10.226 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.327 -0.565 -10.425 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.781 -0.937 -12.077 1.00 0.00 H new ATOM 0 HG CYS A 54 11.432 0.760 -11.958 1.00 0.00 H new