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 20 TYR OH : rot 180:sc= -0.0256 USER MOD Set 1.2: A 45 LYS NZ :NH3+ 171:sc= 0.0107 (180deg=0.00404) USER MOD Set 2.1: A 18 CYS SG : rot -167:sc= -1.43 USER MOD Set 2.2: A 21 CYS SG : rot 160:sc= -1.45 USER MOD Set 2.3: A 38 CYS SG : rot -128:sc= 0.416 USER MOD Set 2.4: A 39 CYS SG : rot 18:sc= 0.00144 USER MOD Set 2.5: A 42 CYS SG : rot -47:sc= 1.65 USER MOD Set 3.1: A 29 CYS SG : rot 37:sc= -0.33 USER MOD Set 3.2: A 32 CYS SG : rot -42:sc= 0.0864 USER MOD Set 3.3: A 37 TYR OH : rot -2:sc= 0.9 USER MOD Set 3.4: A 43 GLN :FLIP amide:sc= -0.148 F(o=-4.9,f=-3.6) USER MOD Set 3.5: A 46 HIS : no HD1:sc= -3.04! C(o=-3.6!,f=-13!) USER MOD Set 3.6: A 50 HIS : no HD1:sc= -1.79! K(o=-3.6!,f=-5.7) USER MOD Set 3.7: A 54 CYS SG : rot 175:sc= 0.684 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= -7.42! C(o=-12!,f=-7.4!) USER MOD Single : A 34 ASN : amide:sc= -0.741 X(o=-0.74,f=-0.75) 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 -0.235 -4.419 6.116 1.00 0.00 N ATOM 166 CA ARG A 15 0.117 -3.385 5.151 1.00 0.00 C ATOM 167 C ARG A 15 1.617 -3.392 4.869 1.00 0.00 C ATOM 168 O ARG A 15 2.435 -3.701 5.735 1.00 0.00 O ATOM 169 CB ARG A 15 -0.309 -2.009 5.667 1.00 0.00 C ATOM 170 CG ARG A 15 -0.361 -1.917 7.184 1.00 0.00 C ATOM 171 CD ARG A 15 -1.348 -0.855 7.644 1.00 0.00 C ATOM 172 NE ARG A 15 -2.693 -1.098 7.130 1.00 0.00 N ATOM 173 CZ ARG A 15 -3.772 -0.456 7.563 1.00 0.00 C ATOM 174 NH1 ARG A 15 -3.664 0.463 8.512 1.00 0.00 N ATOM 175 NH2 ARG A 15 -4.963 -0.733 7.046 1.00 0.00 N ATOM 0 HA ARG A 15 -0.411 -3.596 4.221 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.385 -1.258 5.289 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.292 -1.767 5.263 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.646 -2.884 7.599 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.632 -1.684 7.570 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.375 -0.833 8.733 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.005 0.126 7.314 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.810 -1.799 6.398 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.751 0.679 8.912 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.494 0.955 8.843 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.050 -1.440 6.315 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.791 -0.239 7.379 1.00 0.00 H new ATOM 189 N PRO A 16 1.987 -3.044 3.628 1.00 0.00 N ATOM 190 CA PRO A 16 3.389 -3.002 3.202 1.00 0.00 C ATOM 191 C PRO A 16 4.160 -1.861 3.858 1.00 0.00 C ATOM 192 O PRO A 16 3.712 -1.286 4.850 1.00 0.00 O ATOM 193 CB PRO A 16 3.295 -2.784 1.690 1.00 0.00 C ATOM 194 CG PRO A 16 1.981 -2.113 1.485 1.00 0.00 C ATOM 195 CD PRO A 16 1.065 -2.663 2.544 1.00 0.00 C ATOM 0 HA PRO A 16 3.927 -3.907 3.483 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.116 -2.166 1.327 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.345 -3.729 1.150 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.077 -1.031 1.576 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.591 -2.316 0.488 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.341 -1.919 2.875 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.498 -3.519 2.179 1.00 0.00 H new ATOM 203 N ARG A 17 5.321 -1.539 3.297 1.00 0.00 N ATOM 204 CA ARG A 17 6.155 -0.467 3.829 1.00 0.00 C ATOM 205 C ARG A 17 6.955 0.202 2.715 1.00 0.00 C ATOM 206 O ARG A 17 7.427 -0.461 1.791 1.00 0.00 O ATOM 207 CB ARG A 17 7.104 -1.012 4.897 1.00 0.00 C ATOM 208 CG ARG A 17 7.500 0.017 5.943 1.00 0.00 C ATOM 209 CD ARG A 17 6.306 0.450 6.778 1.00 0.00 C ATOM 210 NE ARG A 17 6.696 0.839 8.131 1.00 0.00 N ATOM 211 CZ ARG A 17 6.879 -0.027 9.121 1.00 0.00 C ATOM 212 NH1 ARG A 17 6.708 -1.325 8.911 1.00 0.00 N ATOM 213 NH2 ARG A 17 7.234 0.404 10.324 1.00 0.00 N ATOM 0 H ARG A 17 5.706 -2.004 2.475 1.00 0.00 H new ATOM 0 HA ARG A 17 5.501 0.278 4.281 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.630 -1.859 5.394 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.004 -1.390 4.412 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.268 -0.401 6.594 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.937 0.887 5.452 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.807 1.287 6.290 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.585 -0.365 6.829 1.00 0.00 H new ATOM 0 HE ARG A 17 6.835 1.830 8.326 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.435 -1.661 7.987 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.849 -1.988 9.673 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.367 1.402 10.490 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.374 -0.262 11.084 1.00 0.00 H new ATOM 227 N CYS A 18 7.103 1.519 2.809 1.00 0.00 N ATOM 228 CA CYS A 18 7.844 2.279 1.810 1.00 0.00 C ATOM 229 C CYS A 18 9.283 1.782 1.706 1.00 0.00 C ATOM 230 O CYS A 18 9.778 1.090 2.596 1.00 0.00 O ATOM 231 CB CYS A 18 7.832 3.769 2.160 1.00 0.00 C ATOM 232 SG CYS A 18 8.159 4.867 0.744 1.00 0.00 S ATOM 0 H CYS A 18 6.719 2.082 3.568 1.00 0.00 H new ATOM 0 HA CYS A 18 7.357 2.135 0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.862 4.023 2.587 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.579 3.956 2.932 1.00 0.00 H new ATOM 0 HG CYS A 18 8.398 6.070 1.174 1.00 0.00 H new ATOM 237 N ALA A 19 9.949 2.139 0.613 1.00 0.00 N ATOM 238 CA ALA A 19 11.331 1.731 0.393 1.00 0.00 C ATOM 239 C ALA A 19 12.282 2.916 0.531 1.00 0.00 C ATOM 240 O ALA A 19 13.485 2.789 0.303 1.00 0.00 O ATOM 241 CB ALA A 19 11.481 1.090 -0.979 1.00 0.00 C ATOM 0 H ALA A 19 9.554 2.710 -0.134 1.00 0.00 H new ATOM 0 HA ALA A 19 11.592 0.997 1.155 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.518 0.790 -1.129 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.837 0.213 -1.043 1.00 0.00 H new ATOM 0 HB3 ALA A 19 11.195 1.807 -1.749 1.00 0.00 H new ATOM 247 N TYR A 20 11.735 4.067 0.906 1.00 0.00 N ATOM 248 CA TYR A 20 12.534 5.275 1.072 1.00 0.00 C ATOM 249 C TYR A 20 12.405 5.823 2.490 1.00 0.00 C ATOM 250 O TYR A 20 13.384 6.273 3.086 1.00 0.00 O ATOM 251 CB TYR A 20 12.103 6.339 0.061 1.00 0.00 C ATOM 252 CG TYR A 20 12.662 7.713 0.354 1.00 0.00 C ATOM 253 CD1 TYR A 20 12.090 8.526 1.325 1.00 0.00 C ATOM 254 CD2 TYR A 20 13.763 8.199 -0.341 1.00 0.00 C ATOM 255 CE1 TYR A 20 12.596 9.782 1.595 1.00 0.00 C ATOM 256 CE2 TYR A 20 14.277 9.454 -0.077 1.00 0.00 C ATOM 257 CZ TYR A 20 13.690 10.242 0.891 1.00 0.00 C ATOM 258 OH TYR A 20 14.199 11.492 1.158 1.00 0.00 O ATOM 0 H TYR A 20 10.741 4.189 1.101 1.00 0.00 H new ATOM 0 HA TYR A 20 13.578 5.017 0.895 1.00 0.00 H new ATOM 0 HB2 TYR A 20 12.421 6.031 -0.935 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.015 6.394 0.046 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.234 8.169 1.879 1.00 0.00 H new ATOM 0 HD2 TYR A 20 14.225 7.585 -1.100 1.00 0.00 H new ATOM 0 HE1 TYR A 20 12.138 10.401 2.353 1.00 0.00 H new ATOM 0 HE2 TYR A 20 15.134 9.816 -0.626 1.00 0.00 H new ATOM 0 HH TYR A 20 14.969 11.663 0.576 1.00 0.00 H new ATOM 268 N CYS A 21 11.190 5.781 3.026 1.00 0.00 N ATOM 269 CA CYS A 21 10.930 6.272 4.374 1.00 0.00 C ATOM 270 C CYS A 21 10.464 5.140 5.285 1.00 0.00 C ATOM 271 O CYS A 21 10.360 5.309 6.499 1.00 0.00 O ATOM 272 CB CYS A 21 9.877 7.381 4.341 1.00 0.00 C ATOM 273 SG CYS A 21 8.193 6.797 3.968 1.00 0.00 S ATOM 0 H CYS A 21 10.369 5.411 2.547 1.00 0.00 H new ATOM 0 HA CYS A 21 11.861 6.676 4.772 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.869 7.888 5.306 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.167 8.121 3.595 1.00 0.00 H new ATOM 0 HG CYS A 21 7.328 7.681 4.368 1.00 0.00 H new ATOM 278 N SER A 22 10.184 3.985 4.689 1.00 0.00 N ATOM 279 CA SER A 22 9.726 2.826 5.445 1.00 0.00 C ATOM 280 C SER A 22 8.413 3.129 6.161 1.00 0.00 C ATOM 281 O SER A 22 8.234 2.780 7.327 1.00 0.00 O ATOM 282 CB SER A 22 10.787 2.401 6.461 1.00 0.00 C ATOM 283 OG SER A 22 12.029 2.149 5.826 1.00 0.00 O ATOM 0 H SER A 22 10.267 3.827 3.685 1.00 0.00 H new ATOM 0 HA SER A 22 9.558 2.009 4.743 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.910 3.182 7.211 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.455 1.505 6.985 1.00 0.00 H new ATOM 0 HG SER A 22 12.691 1.881 6.497 1.00 0.00 H new ATOM 289 N ALA A 23 7.497 3.782 5.453 1.00 0.00 N ATOM 290 CA ALA A 23 6.200 4.131 6.019 1.00 0.00 C ATOM 291 C ALA A 23 5.083 3.318 5.373 1.00 0.00 C ATOM 292 O ALA A 23 5.220 2.845 4.245 1.00 0.00 O ATOM 293 CB ALA A 23 5.935 5.620 5.853 1.00 0.00 C ATOM 0 H ALA A 23 7.629 4.080 4.486 1.00 0.00 H new ATOM 0 HA ALA A 23 6.219 3.893 7.083 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.963 5.866 6.280 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.711 6.187 6.366 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.941 5.875 4.793 1.00 0.00 H new ATOM 299 N GLU A 24 3.979 3.160 6.096 1.00 0.00 N ATOM 300 CA GLU A 24 2.839 2.402 5.593 1.00 0.00 C ATOM 301 C GLU A 24 2.567 2.737 4.129 1.00 0.00 C ATOM 302 O GLU A 24 2.122 3.838 3.806 1.00 0.00 O ATOM 303 CB GLU A 24 1.594 2.692 6.434 1.00 0.00 C ATOM 304 CG GLU A 24 1.415 1.739 7.604 1.00 0.00 C ATOM 305 CD GLU A 24 0.408 2.245 8.619 1.00 0.00 C ATOM 306 OE1 GLU A 24 -0.803 2.013 8.420 1.00 0.00 O ATOM 307 OE2 GLU A 24 0.831 2.873 9.612 1.00 0.00 O ATOM 0 H GLU A 24 3.850 3.546 7.031 1.00 0.00 H new ATOM 0 HA GLU A 24 3.079 1.341 5.667 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.651 3.712 6.813 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.713 2.638 5.794 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.092 0.767 7.230 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.376 1.588 8.095 1.00 0.00 H new ATOM 314 N ALA A 25 2.837 1.778 3.249 1.00 0.00 N ATOM 315 CA ALA A 25 2.620 1.970 1.820 1.00 0.00 C ATOM 316 C ALA A 25 1.247 1.457 1.400 1.00 0.00 C ATOM 317 O ALA A 25 0.679 0.576 2.045 1.00 0.00 O ATOM 318 CB ALA A 25 3.713 1.274 1.023 1.00 0.00 C ATOM 0 H ALA A 25 3.206 0.861 3.500 1.00 0.00 H new ATOM 0 HA ALA A 25 2.658 3.039 1.611 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.539 1.425 -0.042 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.683 1.690 1.295 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.701 0.207 1.245 1.00 0.00 H new ATOM 324 N SER A 26 0.719 2.015 0.315 1.00 0.00 N ATOM 325 CA SER A 26 -0.590 1.617 -0.189 1.00 0.00 C ATOM 326 C SER A 26 -0.518 1.266 -1.672 1.00 0.00 C ATOM 327 O SER A 26 -1.284 0.438 -2.164 1.00 0.00 O ATOM 328 CB SER A 26 -1.608 2.738 0.033 1.00 0.00 C ATOM 329 OG SER A 26 -2.907 2.213 0.244 1.00 0.00 O ATOM 0 H SER A 26 1.178 2.744 -0.232 1.00 0.00 H new ATOM 0 HA SER A 26 -0.910 0.732 0.361 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.311 3.338 0.893 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.617 3.402 -0.831 1.00 0.00 H new ATOM 0 HG SER A 26 -3.538 2.949 0.385 1.00 0.00 H new ATOM 335 N LYS A 27 0.409 1.903 -2.379 1.00 0.00 N ATOM 336 CA LYS A 27 0.585 1.659 -3.806 1.00 0.00 C ATOM 337 C LYS A 27 1.939 1.014 -4.085 1.00 0.00 C ATOM 338 O LYS A 27 2.909 1.247 -3.363 1.00 0.00 O ATOM 339 CB LYS A 27 0.462 2.969 -4.587 1.00 0.00 C ATOM 340 CG LYS A 27 -0.853 3.694 -4.355 1.00 0.00 C ATOM 341 CD LYS A 27 -2.040 2.847 -4.784 1.00 0.00 C ATOM 342 CE LYS A 27 -2.148 2.766 -6.299 1.00 0.00 C ATOM 343 NZ LYS A 27 -2.814 3.967 -6.873 1.00 0.00 N ATOM 0 H LYS A 27 1.050 2.592 -1.987 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.198 0.974 -4.131 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.285 3.627 -4.308 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.569 2.759 -5.651 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.948 3.948 -3.299 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.855 4.632 -4.910 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.940 1.843 -4.371 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.957 3.270 -4.375 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.152 2.663 -6.729 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.708 1.873 -6.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.868 3.873 -7.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.774 4.051 -6.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.266 4.817 -6.631 1.00 0.00 H new ATOM 357 N ARG A 28 1.998 0.205 -5.137 1.00 0.00 N ATOM 358 CA ARG A 28 3.234 -0.473 -5.511 1.00 0.00 C ATOM 359 C ARG A 28 3.806 0.111 -6.800 1.00 0.00 C ATOM 360 O ARG A 28 3.125 0.846 -7.517 1.00 0.00 O ATOM 361 CB ARG A 28 2.986 -1.972 -5.684 1.00 0.00 C ATOM 362 CG ARG A 28 2.924 -2.735 -4.371 1.00 0.00 C ATOM 363 CD ARG A 28 3.152 -4.224 -4.581 1.00 0.00 C ATOM 364 NE ARG A 28 2.158 -4.810 -5.476 1.00 0.00 N ATOM 365 CZ ARG A 28 1.933 -6.116 -5.571 1.00 0.00 C ATOM 366 NH1 ARG A 28 2.629 -6.967 -4.829 1.00 0.00 N ATOM 367 NH2 ARG A 28 1.011 -6.572 -6.408 1.00 0.00 N ATOM 0 H ARG A 28 1.205 0.003 -5.746 1.00 0.00 H new ATOM 0 HA ARG A 28 3.958 -0.321 -4.711 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.050 -2.117 -6.223 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.778 -2.394 -6.302 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.676 -2.344 -3.686 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.953 -2.577 -3.903 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.149 -4.383 -4.992 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.119 -4.735 -3.619 1.00 0.00 H new ATOM 0 HE ARG A 28 1.606 -4.182 -6.060 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.338 -6.619 -4.184 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.455 -7.969 -4.903 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.474 -5.920 -6.980 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.839 -7.575 -6.480 1.00 0.00 H new ATOM 381 N CYS A 29 5.060 -0.219 -7.088 1.00 0.00 N ATOM 382 CA CYS A 29 5.725 0.272 -8.288 1.00 0.00 C ATOM 383 C CYS A 29 4.929 -0.093 -9.539 1.00 0.00 C ATOM 384 O CYS A 29 4.747 -1.270 -9.849 1.00 0.00 O ATOM 385 CB CYS A 29 7.139 -0.302 -8.385 1.00 0.00 C ATOM 386 SG CYS A 29 8.209 0.554 -9.585 1.00 0.00 S ATOM 0 H CYS A 29 5.637 -0.826 -6.505 1.00 0.00 H new ATOM 0 HA CYS A 29 5.785 1.358 -8.220 1.00 0.00 H new ATOM 0 HB2 CYS A 29 7.606 -0.257 -7.401 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.074 -1.355 -8.659 1.00 0.00 H new ATOM 0 HG CYS A 29 7.957 1.829 -9.559 1.00 0.00 H new ATOM 391 N SER A 30 4.459 0.925 -10.252 1.00 0.00 N ATOM 392 CA SER A 30 3.680 0.712 -11.467 1.00 0.00 C ATOM 393 C SER A 30 4.563 0.182 -12.592 1.00 0.00 C ATOM 394 O SER A 30 4.092 -0.064 -13.703 1.00 0.00 O ATOM 395 CB SER A 30 3.007 2.015 -11.902 1.00 0.00 C ATOM 396 OG SER A 30 2.032 2.425 -10.959 1.00 0.00 O ATOM 0 H SER A 30 4.604 1.905 -10.010 1.00 0.00 H new ATOM 0 HA SER A 30 2.912 -0.030 -11.251 1.00 0.00 H new ATOM 0 HB2 SER A 30 3.759 2.796 -12.015 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.540 1.879 -12.877 1.00 0.00 H new ATOM 0 HG SER A 30 1.618 3.261 -11.259 1.00 0.00 H new ATOM 402 N ARG A 31 5.847 0.007 -12.296 1.00 0.00 N ATOM 403 CA ARG A 31 6.798 -0.492 -13.282 1.00 0.00 C ATOM 404 C ARG A 31 6.934 -2.009 -13.186 1.00 0.00 C ATOM 405 O ARG A 31 6.896 -2.712 -14.197 1.00 0.00 O ATOM 406 CB ARG A 31 8.164 0.167 -13.085 1.00 0.00 C ATOM 407 CG ARG A 31 8.150 1.672 -13.294 1.00 0.00 C ATOM 408 CD ARG A 31 9.506 2.184 -13.752 1.00 0.00 C ATOM 409 NE ARG A 31 9.400 3.456 -14.461 1.00 0.00 N ATOM 410 CZ ARG A 31 9.316 4.633 -13.851 1.00 0.00 C ATOM 411 NH1 ARG A 31 9.326 4.699 -12.526 1.00 0.00 N ATOM 412 NH2 ARG A 31 9.222 5.747 -14.565 1.00 0.00 N ATOM 0 H ARG A 31 6.253 0.204 -11.381 1.00 0.00 H new ATOM 0 HA ARG A 31 6.421 -0.240 -14.273 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.520 -0.048 -12.077 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.877 -0.281 -13.777 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.393 1.930 -14.035 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.868 2.167 -12.365 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.159 2.304 -12.887 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.972 1.444 -14.403 1.00 0.00 H new ATOM 0 HE ARG A 31 9.390 3.440 -15.481 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.398 3.845 -11.973 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.261 5.604 -12.060 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.214 5.701 -15.584 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.158 6.650 -14.095 1.00 0.00 H new ATOM 426 N CYS A 32 7.093 -2.507 -11.965 1.00 0.00 N ATOM 427 CA CYS A 32 7.236 -3.940 -11.735 1.00 0.00 C ATOM 428 C CYS A 32 6.202 -4.436 -10.729 1.00 0.00 C ATOM 429 O CYS A 32 5.876 -5.622 -10.693 1.00 0.00 O ATOM 430 CB CYS A 32 8.646 -4.259 -11.233 1.00 0.00 C ATOM 431 SG CYS A 32 9.132 -3.332 -9.742 1.00 0.00 S ATOM 0 H CYS A 32 7.126 -1.939 -11.118 1.00 0.00 H new ATOM 0 HA CYS A 32 7.070 -4.453 -12.682 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.712 -5.326 -11.022 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.360 -4.047 -12.029 1.00 0.00 H new ATOM 0 HG CYS A 32 8.739 -2.098 -9.851 1.00 0.00 H new ATOM 436 N GLN A 33 5.690 -3.519 -9.915 1.00 0.00 N ATOM 437 CA GLN A 33 4.693 -3.863 -8.908 1.00 0.00 C ATOM 438 C GLN A 33 5.264 -4.845 -7.890 1.00 0.00 C ATOM 439 O GLN A 33 4.536 -5.661 -7.325 1.00 0.00 O ATOM 440 CB GLN A 33 3.452 -4.462 -9.572 1.00 0.00 C ATOM 441 CG GLN A 33 3.006 -3.711 -10.816 1.00 0.00 C ATOM 442 CD GLN A 33 3.715 -4.186 -12.070 1.00 0.00 C ATOM 443 OE1 GLN A 33 4.640 -3.375 -12.570 1.00 0.00 O flip ATOM 444 NE2 GLN A 33 3.434 -5.269 -12.583 1.00 0.00 N flip ATOM 0 H GLN A 33 5.949 -2.533 -9.933 1.00 0.00 H new ATOM 0 HA GLN A 33 4.411 -2.949 -8.385 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.657 -5.499 -9.838 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.634 -4.473 -8.852 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.930 -3.833 -10.943 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.192 -2.646 -10.679 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.716 -5.860 -12.165 1.00 0.00 H new ATOM 0 HE22 GLN A 33 3.919 -5.575 -13.426 1.00 0.00 H new ATOM 453 N ASN A 34 6.570 -4.761 -7.662 1.00 0.00 N ATOM 454 CA ASN A 34 7.239 -5.643 -6.713 1.00 0.00 C ATOM 455 C ASN A 34 7.762 -4.857 -5.515 1.00 0.00 C ATOM 456 O ASN A 34 8.361 -5.424 -4.602 1.00 0.00 O ATOM 457 CB ASN A 34 8.392 -6.381 -7.396 1.00 0.00 C ATOM 458 CG ASN A 34 7.915 -7.554 -8.231 1.00 0.00 C ATOM 459 OD1 ASN A 34 8.346 -8.689 -8.030 1.00 0.00 O ATOM 460 ND2 ASN A 34 7.020 -7.283 -9.174 1.00 0.00 N ATOM 0 H ASN A 34 7.187 -4.091 -8.122 1.00 0.00 H new ATOM 0 HA ASN A 34 6.511 -6.371 -6.357 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.939 -5.685 -8.032 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.090 -6.738 -6.639 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.662 -8.031 -9.767 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.691 -6.327 -9.305 1.00 0.00 H new ATOM 467 N GLU A 35 7.530 -3.548 -5.526 1.00 0.00 N ATOM 468 CA GLU A 35 7.979 -2.684 -4.440 1.00 0.00 C ATOM 469 C GLU A 35 6.815 -1.879 -3.870 1.00 0.00 C ATOM 470 O GLU A 35 5.734 -1.830 -4.456 1.00 0.00 O ATOM 471 CB GLU A 35 9.077 -1.738 -4.931 1.00 0.00 C ATOM 472 CG GLU A 35 9.857 -1.077 -3.808 1.00 0.00 C ATOM 473 CD GLU A 35 10.312 -2.066 -2.752 1.00 0.00 C ATOM 474 OE1 GLU A 35 11.002 -3.043 -3.112 1.00 0.00 O ATOM 475 OE2 GLU A 35 9.979 -1.862 -1.566 1.00 0.00 O ATOM 0 H GLU A 35 7.034 -3.063 -6.274 1.00 0.00 H new ATOM 0 HA GLU A 35 8.383 -3.317 -3.649 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.768 -2.295 -5.564 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.627 -0.965 -5.554 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.727 -0.570 -4.225 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.236 -0.312 -3.341 1.00 0.00 H new ATOM 482 N TRP A 36 7.045 -1.248 -2.723 1.00 0.00 N ATOM 483 CA TRP A 36 6.016 -0.445 -2.073 1.00 0.00 C ATOM 484 C TRP A 36 6.524 0.965 -1.791 1.00 0.00 C ATOM 485 O TRP A 36 7.716 1.171 -1.562 1.00 0.00 O ATOM 486 CB TRP A 36 5.569 -1.110 -0.770 1.00 0.00 C ATOM 487 CG TRP A 36 4.734 -2.335 -0.985 1.00 0.00 C ATOM 488 CD1 TRP A 36 5.147 -3.634 -0.900 1.00 0.00 C ATOM 489 CD2 TRP A 36 3.343 -2.377 -1.323 1.00 0.00 C ATOM 490 NE1 TRP A 36 4.097 -4.480 -1.165 1.00 0.00 N ATOM 491 CE2 TRP A 36 2.979 -3.734 -1.426 1.00 0.00 C ATOM 492 CE3 TRP A 36 2.369 -1.400 -1.546 1.00 0.00 C ATOM 493 CZ2 TRP A 36 1.684 -4.135 -1.744 1.00 0.00 C ATOM 494 CZ3 TRP A 36 1.084 -1.799 -1.861 1.00 0.00 C ATOM 495 CH2 TRP A 36 0.751 -3.157 -1.957 1.00 0.00 C ATOM 0 H TRP A 36 7.935 -1.277 -2.225 1.00 0.00 H new ATOM 0 HA TRP A 36 5.163 -0.375 -2.748 1.00 0.00 H new ATOM 0 HB2 TRP A 36 6.450 -1.377 -0.186 1.00 0.00 H new ATOM 0 HB3 TRP A 36 5.001 -0.391 -0.180 1.00 0.00 H new ATOM 0 HD1 TRP A 36 6.151 -3.950 -0.660 1.00 0.00 H new ATOM 0 HE1 TRP A 36 4.143 -5.499 -1.167 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.616 -0.351 -1.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 1.425 -5.181 -1.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.324 -1.052 -2.036 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -0.262 -3.437 -2.204 1.00 0.00 H new ATOM 506 N TYR A 37 5.613 1.931 -1.808 1.00 0.00 N ATOM 507 CA TYR A 37 5.970 3.323 -1.556 1.00 0.00 C ATOM 508 C TYR A 37 4.763 4.114 -1.062 1.00 0.00 C ATOM 509 O TYR A 37 3.740 4.199 -1.742 1.00 0.00 O ATOM 510 CB TYR A 37 6.530 3.966 -2.826 1.00 0.00 C ATOM 511 CG TYR A 37 7.831 3.352 -3.292 1.00 0.00 C ATOM 512 CD1 TYR A 37 9.048 3.784 -2.779 1.00 0.00 C ATOM 513 CD2 TYR A 37 7.843 2.342 -4.246 1.00 0.00 C ATOM 514 CE1 TYR A 37 10.239 3.227 -3.202 1.00 0.00 C ATOM 515 CE2 TYR A 37 9.030 1.779 -4.674 1.00 0.00 C ATOM 516 CZ TYR A 37 10.225 2.224 -4.150 1.00 0.00 C ATOM 517 OH TYR A 37 11.409 1.666 -4.575 1.00 0.00 O ATOM 0 H TYR A 37 4.622 1.777 -1.994 1.00 0.00 H new ATOM 0 HA TYR A 37 6.735 3.340 -0.780 1.00 0.00 H new ATOM 0 HB2 TYR A 37 5.791 3.880 -3.623 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.684 5.030 -2.647 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.063 4.569 -2.037 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.909 1.991 -4.660 1.00 0.00 H new ATOM 0 HE1 TYR A 37 11.176 3.574 -2.793 1.00 0.00 H new ATOM 0 HE2 TYR A 37 9.022 0.994 -5.416 1.00 0.00 H new ATOM 0 HH TYR A 37 12.160 2.115 -4.133 1.00 0.00 H new ATOM 527 N CYS A 38 4.889 4.692 0.128 1.00 0.00 N ATOM 528 CA CYS A 38 3.811 5.477 0.716 1.00 0.00 C ATOM 529 C CYS A 38 3.387 6.606 -0.220 1.00 0.00 C ATOM 530 O CYS A 38 2.202 6.922 -0.331 1.00 0.00 O ATOM 531 CB CYS A 38 4.248 6.054 2.064 1.00 0.00 C ATOM 532 SG CYS A 38 5.366 7.486 1.932 1.00 0.00 S ATOM 0 H CYS A 38 5.728 4.631 0.704 1.00 0.00 H new ATOM 0 HA CYS A 38 2.957 4.817 0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.362 6.349 2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.743 5.271 2.639 1.00 0.00 H new ATOM 0 HG CYS A 38 6.421 7.282 2.664 1.00 0.00 H new ATOM 537 N CYS A 39 4.363 7.208 -0.890 1.00 0.00 N ATOM 538 CA CYS A 39 4.092 8.302 -1.816 1.00 0.00 C ATOM 539 C CYS A 39 4.924 8.159 -3.086 1.00 0.00 C ATOM 540 O CYS A 39 5.938 7.460 -3.100 1.00 0.00 O ATOM 541 CB CYS A 39 4.384 9.647 -1.149 1.00 0.00 C ATOM 542 SG CYS A 39 3.073 10.225 -0.047 1.00 0.00 S ATOM 0 H CYS A 39 5.348 6.957 -0.810 1.00 0.00 H new ATOM 0 HA CYS A 39 3.037 8.261 -2.088 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.311 9.565 -0.581 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.549 10.396 -1.923 1.00 0.00 H new ATOM 0 HG CYS A 39 2.296 9.230 0.262 1.00 0.00 H new ATOM 548 N ARG A 40 4.488 8.823 -4.151 1.00 0.00 N ATOM 549 CA ARG A 40 5.192 8.767 -5.427 1.00 0.00 C ATOM 550 C ARG A 40 6.624 9.272 -5.281 1.00 0.00 C ATOM 551 O ARG A 40 7.568 8.630 -5.739 1.00 0.00 O ATOM 552 CB ARG A 40 4.452 9.597 -6.478 1.00 0.00 C ATOM 553 CG ARG A 40 5.176 9.674 -7.812 1.00 0.00 C ATOM 554 CD ARG A 40 4.878 8.461 -8.679 1.00 0.00 C ATOM 555 NE ARG A 40 5.511 8.558 -9.992 1.00 0.00 N ATOM 556 CZ ARG A 40 5.762 7.508 -10.766 1.00 0.00 C ATOM 557 NH1 ARG A 40 5.435 6.288 -10.361 1.00 0.00 N ATOM 558 NH2 ARG A 40 6.340 7.676 -11.948 1.00 0.00 N ATOM 0 H ARG A 40 3.651 9.406 -4.156 1.00 0.00 H new ATOM 0 HA ARG A 40 5.224 7.727 -5.751 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.462 9.169 -6.636 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.306 10.607 -6.095 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.877 10.581 -8.338 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.250 9.745 -7.641 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.227 7.560 -8.174 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.800 8.360 -8.803 1.00 0.00 H new ATOM 0 HE ARG A 40 5.775 9.482 -10.333 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.990 6.154 -9.453 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.629 5.484 -10.957 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.592 8.612 -12.264 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.532 6.869 -12.541 1.00 0.00 H new ATOM 572 N GLU A 41 6.777 10.427 -4.639 1.00 0.00 N ATOM 573 CA GLU A 41 8.094 11.017 -4.434 1.00 0.00 C ATOM 574 C GLU A 41 9.096 9.965 -3.968 1.00 0.00 C ATOM 575 O GLU A 41 10.170 9.812 -4.551 1.00 0.00 O ATOM 576 CB GLU A 41 8.015 12.151 -3.410 1.00 0.00 C ATOM 577 CG GLU A 41 9.032 13.256 -3.645 1.00 0.00 C ATOM 578 CD GLU A 41 8.917 14.379 -2.633 1.00 0.00 C ATOM 579 OE1 GLU A 41 7.807 14.591 -2.103 1.00 0.00 O ATOM 580 OE2 GLU A 41 9.940 15.047 -2.371 1.00 0.00 O ATOM 0 H GLU A 41 6.006 10.971 -4.253 1.00 0.00 H new ATOM 0 HA GLU A 41 8.435 11.421 -5.387 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.013 12.580 -3.432 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.163 11.739 -2.412 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.037 12.835 -3.603 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.898 13.661 -4.648 1.00 0.00 H new ATOM 587 N CYS A 42 8.737 9.242 -2.913 1.00 0.00 N ATOM 588 CA CYS A 42 9.603 8.204 -2.366 1.00 0.00 C ATOM 589 C CYS A 42 10.009 7.208 -3.448 1.00 0.00 C ATOM 590 O CYS A 42 11.192 6.918 -3.625 1.00 0.00 O ATOM 591 CB CYS A 42 8.898 7.473 -1.222 1.00 0.00 C ATOM 592 SG CYS A 42 8.913 8.376 0.360 1.00 0.00 S ATOM 0 H CYS A 42 7.852 9.356 -2.419 1.00 0.00 H new ATOM 0 HA CYS A 42 10.504 8.683 -1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 42 7.864 7.283 -1.509 1.00 0.00 H new ATOM 0 HB3 CYS A 42 9.373 6.502 -1.078 1.00 0.00 H new ATOM 0 HG CYS A 42 10.112 8.820 0.595 1.00 0.00 H new ATOM 597 N GLN A 43 9.020 6.690 -4.168 1.00 0.00 N ATOM 598 CA GLN A 43 9.274 5.726 -5.232 1.00 0.00 C ATOM 599 C GLN A 43 10.247 6.294 -6.260 1.00 0.00 C ATOM 600 O GLN A 43 10.816 5.557 -7.066 1.00 0.00 O ATOM 601 CB GLN A 43 7.964 5.333 -5.917 1.00 0.00 C ATOM 602 CG GLN A 43 8.141 4.316 -7.033 1.00 0.00 C ATOM 603 CD GLN A 43 6.871 4.096 -7.830 1.00 0.00 C ATOM 604 OE1 GLN A 43 6.991 3.401 -8.955 1.00 0.00 O flip ATOM 605 NE2 GLN A 43 5.793 4.546 -7.439 1.00 0.00 N flip ATOM 0 H GLN A 43 8.036 6.921 -4.034 1.00 0.00 H new ATOM 0 HA GLN A 43 9.722 4.839 -4.784 1.00 0.00 H new ATOM 0 HB2 GLN A 43 7.282 4.926 -5.171 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.494 6.228 -6.324 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.932 4.652 -7.703 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.466 3.367 -6.606 1.00 0.00 H new ATOM 0 HE21 GLN A 43 5.747 5.075 -6.568 1.00 0.00 H new ATOM 0 HE22 GLN A 43 4.947 4.390 -7.986 1.00 0.00 H new ATOM 614 N VAL A 44 10.435 7.610 -6.226 1.00 0.00 N ATOM 615 CA VAL A 44 11.341 8.277 -7.154 1.00 0.00 C ATOM 616 C VAL A 44 12.709 8.500 -6.521 1.00 0.00 C ATOM 617 O VAL A 44 13.735 8.451 -7.199 1.00 0.00 O ATOM 618 CB VAL A 44 10.773 9.632 -7.615 1.00 0.00 C ATOM 619 CG1 VAL A 44 11.667 10.252 -8.679 1.00 0.00 C ATOM 620 CG2 VAL A 44 9.352 9.466 -8.132 1.00 0.00 C ATOM 0 H VAL A 44 9.972 8.235 -5.566 1.00 0.00 H new ATOM 0 HA VAL A 44 11.447 7.623 -8.019 1.00 0.00 H new ATOM 0 HB VAL A 44 10.747 10.306 -6.758 1.00 0.00 H new ATOM 0 HG11 VAL A 44 11.250 11.209 -8.993 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.665 10.408 -8.270 1.00 0.00 H new ATOM 0 HG13 VAL A 44 11.728 9.584 -9.538 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.966 10.434 -8.453 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.350 8.776 -8.976 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.720 9.069 -7.338 1.00 0.00 H new ATOM 630 N LYS A 45 12.718 8.745 -5.215 1.00 0.00 N ATOM 631 CA LYS A 45 13.961 8.975 -4.487 1.00 0.00 C ATOM 632 C LYS A 45 14.769 7.687 -4.371 1.00 0.00 C ATOM 633 O LYS A 45 15.972 7.671 -4.636 1.00 0.00 O ATOM 634 CB LYS A 45 13.664 9.531 -3.093 1.00 0.00 C ATOM 635 CG LYS A 45 12.925 10.858 -3.111 1.00 0.00 C ATOM 636 CD LYS A 45 12.630 11.352 -1.705 1.00 0.00 C ATOM 637 CE LYS A 45 11.650 12.515 -1.717 1.00 0.00 C ATOM 638 NZ LYS A 45 11.721 13.312 -0.461 1.00 0.00 N ATOM 0 H LYS A 45 11.878 8.789 -4.638 1.00 0.00 H new ATOM 0 HA LYS A 45 14.550 9.704 -5.044 1.00 0.00 H new ATOM 0 HB2 LYS A 45 13.072 8.803 -2.539 1.00 0.00 H new ATOM 0 HB3 LYS A 45 14.603 9.655 -2.553 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.522 11.601 -3.641 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.991 10.748 -3.662 1.00 0.00 H new ATOM 0 HD2 LYS A 45 12.220 10.536 -1.110 1.00 0.00 H new ATOM 0 HD3 LYS A 45 13.558 11.662 -1.225 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.862 13.160 -2.569 1.00 0.00 H new ATOM 0 HE3 LYS A 45 10.637 12.135 -1.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 11.154 14.178 -0.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.348 12.748 0.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 12.710 13.568 -0.267 1.00 0.00 H new ATOM 652 N HIS A 46 14.101 6.608 -3.975 1.00 0.00 N ATOM 653 CA HIS A 46 14.758 5.314 -3.826 1.00 0.00 C ATOM 654 C HIS A 46 15.028 4.682 -5.188 1.00 0.00 C ATOM 655 O HIS A 46 15.752 3.692 -5.291 1.00 0.00 O ATOM 656 CB HIS A 46 13.899 4.377 -2.977 1.00 0.00 C ATOM 657 CG HIS A 46 14.479 3.004 -2.827 1.00 0.00 C ATOM 658 ND1 HIS A 46 13.929 1.886 -3.416 1.00 0.00 N ATOM 659 CD2 HIS A 46 15.569 2.573 -2.150 1.00 0.00 C ATOM 660 CE1 HIS A 46 14.654 0.826 -3.106 1.00 0.00 C ATOM 661 NE2 HIS A 46 15.656 1.216 -2.339 1.00 0.00 N ATOM 0 H HIS A 46 13.106 6.604 -3.752 1.00 0.00 H new ATOM 0 HA HIS A 46 15.712 5.474 -3.324 1.00 0.00 H new ATOM 0 HB2 HIS A 46 13.765 4.816 -1.988 1.00 0.00 H new ATOM 0 HB3 HIS A 46 12.909 4.297 -3.427 1.00 0.00 H new ATOM 0 HD2 HIS A 46 16.245 3.183 -1.569 1.00 0.00 H new ATOM 0 HE1 HIS A 46 14.460 -0.187 -3.425 1.00 0.00 H new ATOM 0 HE2 HIS A 46 16.377 0.608 -1.950 1.00 0.00 H new ATOM 669 N TRP A 47 14.442 5.260 -6.230 1.00 0.00 N ATOM 670 CA TRP A 47 14.619 4.753 -7.586 1.00 0.00 C ATOM 671 C TRP A 47 16.063 4.325 -7.823 1.00 0.00 C ATOM 672 O TRP A 47 16.336 3.158 -8.099 1.00 0.00 O ATOM 673 CB TRP A 47 14.214 5.817 -8.608 1.00 0.00 C ATOM 674 CG TRP A 47 14.275 5.332 -10.025 1.00 0.00 C ATOM 675 CD1 TRP A 47 15.052 5.834 -11.030 1.00 0.00 C ATOM 676 CD2 TRP A 47 13.527 4.253 -10.594 1.00 0.00 C ATOM 677 NE1 TRP A 47 14.833 5.131 -12.189 1.00 0.00 N ATOM 678 CE2 TRP A 47 13.902 4.155 -11.949 1.00 0.00 C ATOM 679 CE3 TRP A 47 12.579 3.358 -10.092 1.00 0.00 C ATOM 680 CZ2 TRP A 47 13.360 3.199 -12.803 1.00 0.00 C ATOM 681 CZ3 TRP A 47 12.042 2.410 -10.942 1.00 0.00 C ATOM 682 CH2 TRP A 47 12.434 2.336 -12.285 1.00 0.00 C ATOM 0 H TRP A 47 13.840 6.080 -6.162 1.00 0.00 H new ATOM 0 HA TRP A 47 13.977 3.881 -7.708 1.00 0.00 H new ATOM 0 HB2 TRP A 47 13.200 6.153 -8.390 1.00 0.00 H new ATOM 0 HB3 TRP A 47 14.867 6.683 -8.499 1.00 0.00 H new ATOM 0 HD1 TRP A 47 15.738 6.662 -10.928 1.00 0.00 H new ATOM 0 HE1 TRP A 47 15.290 5.307 -13.084 1.00 0.00 H new ATOM 0 HE3 TRP A 47 12.271 3.406 -9.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.660 3.141 -13.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 11.307 1.714 -10.564 1.00 0.00 H new ATOM 0 HH2 TRP A 47 11.996 1.583 -12.924 1.00 0.00 H new ATOM 693 N GLU A 48 16.983 5.278 -7.712 1.00 0.00 N ATOM 694 CA GLU A 48 18.400 4.998 -7.915 1.00 0.00 C ATOM 695 C GLU A 48 18.763 3.615 -7.382 1.00 0.00 C ATOM 696 O GLU A 48 19.625 2.931 -7.934 1.00 0.00 O ATOM 697 CB GLU A 48 19.257 6.063 -7.228 1.00 0.00 C ATOM 698 CG GLU A 48 20.747 5.898 -7.476 1.00 0.00 C ATOM 699 CD GLU A 48 21.576 6.953 -6.770 1.00 0.00 C ATOM 700 OE1 GLU A 48 21.747 6.845 -5.537 1.00 0.00 O ATOM 701 OE2 GLU A 48 22.053 7.887 -7.448 1.00 0.00 O ATOM 0 H GLU A 48 16.773 6.250 -7.483 1.00 0.00 H new ATOM 0 HA GLU A 48 18.598 5.019 -8.987 1.00 0.00 H new ATOM 0 HB2 GLU A 48 18.946 7.048 -7.576 1.00 0.00 H new ATOM 0 HB3 GLU A 48 19.070 6.031 -6.155 1.00 0.00 H new ATOM 0 HG2 GLU A 48 21.060 4.910 -7.139 1.00 0.00 H new ATOM 0 HG3 GLU A 48 20.941 5.946 -8.548 1.00 0.00 H new ATOM 708 N LYS A 49 18.099 3.209 -6.305 1.00 0.00 N ATOM 709 CA LYS A 49 18.349 1.909 -5.696 1.00 0.00 C ATOM 710 C LYS A 49 17.364 0.866 -6.214 1.00 0.00 C ATOM 711 O LYS A 49 17.718 -0.298 -6.403 1.00 0.00 O ATOM 712 CB LYS A 49 18.248 2.008 -4.172 1.00 0.00 C ATOM 713 CG LYS A 49 19.168 3.056 -3.569 1.00 0.00 C ATOM 714 CD LYS A 49 18.580 3.649 -2.300 1.00 0.00 C ATOM 715 CE LYS A 49 19.617 4.450 -1.526 1.00 0.00 C ATOM 716 NZ LYS A 49 20.477 3.575 -0.683 1.00 0.00 N ATOM 0 H LYS A 49 17.383 3.763 -5.836 1.00 0.00 H new ATOM 0 HA LYS A 49 19.357 1.597 -5.968 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.219 2.240 -3.899 1.00 0.00 H new ATOM 0 HB3 LYS A 49 18.483 1.037 -3.737 1.00 0.00 H new ATOM 0 HG2 LYS A 49 20.136 2.607 -3.347 1.00 0.00 H new ATOM 0 HG3 LYS A 49 19.343 3.849 -4.296 1.00 0.00 H new ATOM 0 HD2 LYS A 49 17.737 4.292 -2.554 1.00 0.00 H new ATOM 0 HD3 LYS A 49 18.192 2.849 -1.669 1.00 0.00 H new ATOM 0 HE2 LYS A 49 20.241 5.008 -2.225 1.00 0.00 H new ATOM 0 HE3 LYS A 49 19.113 5.182 -0.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 21.170 4.158 -0.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 19.885 3.062 0.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 20.977 2.893 -1.288 1.00 0.00 H new ATOM 730 N HIS A 50 16.125 1.292 -6.444 1.00 0.00 N ATOM 731 CA HIS A 50 15.089 0.395 -6.943 1.00 0.00 C ATOM 732 C HIS A 50 15.341 0.032 -8.403 1.00 0.00 C ATOM 733 O HIS A 50 15.517 -1.138 -8.741 1.00 0.00 O ATOM 734 CB HIS A 50 13.712 1.042 -6.797 1.00 0.00 C ATOM 735 CG HIS A 50 12.582 0.140 -7.187 1.00 0.00 C ATOM 736 ND1 HIS A 50 12.454 -1.151 -6.721 1.00 0.00 N ATOM 737 CD2 HIS A 50 11.523 0.350 -8.004 1.00 0.00 C ATOM 738 CE1 HIS A 50 11.366 -1.697 -7.235 1.00 0.00 C ATOM 739 NE2 HIS A 50 10.783 -0.807 -8.017 1.00 0.00 N ATOM 0 H HIS A 50 15.815 2.252 -6.293 1.00 0.00 H new ATOM 0 HA HIS A 50 15.118 -0.519 -6.350 1.00 0.00 H new ATOM 0 HB2 HIS A 50 13.575 1.356 -5.762 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.676 1.942 -7.410 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.301 1.258 -8.545 1.00 0.00 H new ATOM 0 HE1 HIS A 50 11.014 -2.700 -7.047 1.00 0.00 H new ATOM 0 HE2 HIS A 50 9.923 -0.955 -8.545 1.00 0.00 H new ATOM 747 N GLY A 51 15.358 1.044 -9.265 1.00 0.00 N ATOM 748 CA GLY A 51 15.589 0.810 -10.679 1.00 0.00 C ATOM 749 C GLY A 51 16.539 -0.344 -10.928 1.00 0.00 C ATOM 750 O GLY A 51 16.401 -1.070 -11.913 1.00 0.00 O ATOM 0 H GLY A 51 15.216 2.021 -9.010 1.00 0.00 H new ATOM 0 HA2 GLY A 51 14.638 0.606 -11.170 1.00 0.00 H new ATOM 0 HA3 GLY A 51 15.994 1.715 -11.132 1.00 0.00 H new ATOM 754 N LYS A 52 17.508 -0.514 -10.035 1.00 0.00 N ATOM 755 CA LYS A 52 18.486 -1.587 -10.162 1.00 0.00 C ATOM 756 C LYS A 52 17.795 -2.934 -10.353 1.00 0.00 C ATOM 757 O LYS A 52 18.114 -3.682 -11.278 1.00 0.00 O ATOM 758 CB LYS A 52 19.386 -1.635 -8.925 1.00 0.00 C ATOM 759 CG LYS A 52 20.251 -0.398 -8.755 1.00 0.00 C ATOM 760 CD LYS A 52 21.547 -0.720 -8.029 1.00 0.00 C ATOM 761 CE LYS A 52 22.142 0.518 -7.376 1.00 0.00 C ATOM 762 NZ LYS A 52 23.288 0.179 -6.486 1.00 0.00 N ATOM 0 H LYS A 52 17.637 0.078 -9.215 1.00 0.00 H new ATOM 0 HA LYS A 52 19.098 -1.384 -11.041 1.00 0.00 H new ATOM 0 HB2 LYS A 52 18.764 -1.758 -8.038 1.00 0.00 H new ATOM 0 HB3 LYS A 52 20.030 -2.513 -8.988 1.00 0.00 H new ATOM 0 HG2 LYS A 52 20.477 0.027 -9.733 1.00 0.00 H new ATOM 0 HG3 LYS A 52 19.699 0.359 -8.198 1.00 0.00 H new ATOM 0 HD2 LYS A 52 21.361 -1.479 -7.270 1.00 0.00 H new ATOM 0 HD3 LYS A 52 22.264 -1.142 -8.733 1.00 0.00 H new ATOM 0 HE2 LYS A 52 22.475 1.212 -8.148 1.00 0.00 H new ATOM 0 HE3 LYS A 52 21.372 1.029 -6.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 23.666 1.049 -6.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 22.965 -0.463 -5.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 24.034 -0.286 -7.042 1.00 0.00 H new ATOM 776 N THR A 53 16.845 -3.236 -9.473 1.00 0.00 N ATOM 777 CA THR A 53 16.109 -4.492 -9.545 1.00 0.00 C ATOM 778 C THR A 53 14.752 -4.296 -10.212 1.00 0.00 C ATOM 779 O THR A 53 14.079 -5.263 -10.569 1.00 0.00 O ATOM 780 CB THR A 53 15.897 -5.100 -8.145 1.00 0.00 C ATOM 781 OG1 THR A 53 14.873 -4.381 -7.449 1.00 0.00 O ATOM 782 CG2 THR A 53 17.187 -5.064 -7.339 1.00 0.00 C ATOM 0 H THR A 53 16.568 -2.628 -8.702 1.00 0.00 H new ATOM 0 HA THR A 53 16.710 -5.177 -10.143 1.00 0.00 H new ATOM 0 HB THR A 53 15.592 -6.139 -8.266 1.00 0.00 H new ATOM 0 HG1 THR A 53 14.743 -4.774 -6.561 1.00 0.00 H new ATOM 0 HG21 THR A 53 17.013 -5.498 -6.354 1.00 0.00 H new ATOM 0 HG22 THR A 53 17.956 -5.637 -7.858 1.00 0.00 H new ATOM 0 HG23 THR A 53 17.517 -4.031 -7.227 1.00 0.00 H new ATOM 790 N CYS A 54 14.355 -3.039 -10.377 1.00 0.00 N ATOM 791 CA CYS A 54 13.079 -2.715 -11.002 1.00 0.00 C ATOM 792 C CYS A 54 12.895 -3.496 -12.300 1.00 0.00 C ATOM 793 O CYS A 54 13.846 -4.068 -12.833 1.00 0.00 O ATOM 794 CB CYS A 54 12.989 -1.213 -11.280 1.00 0.00 C ATOM 795 SG CYS A 54 11.324 -0.642 -11.751 1.00 0.00 S ATOM 0 H CYS A 54 14.900 -2.227 -10.086 1.00 0.00 H new ATOM 0 HA CYS A 54 12.284 -2.998 -10.313 1.00 0.00 H new ATOM 0 HB2 CYS A 54 13.310 -0.670 -10.391 1.00 0.00 H new ATOM 0 HB3 CYS A 54 13.687 -0.959 -12.077 1.00 0.00 H new ATOM 0 HG CYS A 54 11.322 0.654 -11.852 1.00 0.00 H new