USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 465 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 45 CYS SG : rot 159:sc= -1.21 USER MOD Set 1.2: A 48 CYS SG : rot -44:sc= 0.548 USER MOD Set 1.3: A 50 ASN :FLIP amide:sc= -0.743! F(o=-10,f=-8.4!) USER MOD Set 1.4: A 66 CYS SG : rot -129:sc= -0.19 USER MOD Set 1.5: A 69 HIS : no HD1:sc= -6.77! C(o=-8.4!,f=-8.7!) USER MOD Set 2.1: A 34 ASN : amide:sc= -0.129 K(o=-0.22,f=-1.5!) USER MOD Set 2.2: A 59 SER OG : rot 150:sc= -0.0919 USER MOD Set 3.1: A 18 CYS SG : rot 50:sc= -0.67 USER MOD Set 3.2: A 21 CYS SG : rot -53:sc= -1.1 USER MOD Set 3.3: A 39 HIS : no HE2:sc= -1.1 K(o=-4.4,f=-6.3!) USER MOD Set 3.4: A 42 CYS SG : rot 165:sc= -1.52! USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.345 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -0.117 K(o=-0.12,f=-0.73) USER MOD Single : A 36 GLN :FLIP amide:sc= -3.04! C(o=-4.2!,f=-3!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 89:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN :FLIP amide:sc= -0.498 F(o=-1.4,f=-0.5) USER MOD Single : A 51 LYS NZ :NH3+ -109:sc= 0.833 (180deg=-0.698) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -34:sc= 1.24 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -0.0904 X(o=-0.09,f=-0.0028) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ -114:sc= -0.123 (180deg=-2.63!) USER MOD Single : A 71 ASN : amide:sc= -0.481 X(o=-0.48,f=-0.058) USER MOD Single : A 72 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 16 -14.112 -4.517 -13.855 1.00 0.00 N ATOM 201 CA GLU A 16 -12.881 -4.434 -13.077 1.00 0.00 C ATOM 202 C GLU A 16 -13.167 -3.955 -11.656 1.00 0.00 C ATOM 203 O GLU A 16 -14.294 -3.583 -11.328 1.00 0.00 O ATOM 204 CB GLU A 16 -11.886 -3.489 -13.755 1.00 0.00 C ATOM 205 CG GLU A 16 -12.545 -2.447 -14.643 1.00 0.00 C ATOM 206 CD GLU A 16 -11.648 -1.252 -14.903 1.00 0.00 C ATOM 207 OE1 GLU A 16 -10.849 -0.903 -14.010 1.00 0.00 O ATOM 208 OE2 GLU A 16 -11.746 -0.666 -16.002 1.00 0.00 O ATOM 0 HA GLU A 16 -12.446 -5.432 -13.025 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.299 -2.982 -12.989 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.190 -4.076 -14.354 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -12.818 -2.905 -15.593 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -13.469 -2.108 -14.175 1.00 0.00 H new ATOM 215 N THR A 17 -12.137 -3.967 -10.816 1.00 0.00 N ATOM 216 CA THR A 17 -12.276 -3.536 -9.430 1.00 0.00 C ATOM 217 C THR A 17 -10.935 -3.100 -8.852 1.00 0.00 C ATOM 218 O THR A 17 -9.896 -3.688 -9.156 1.00 0.00 O ATOM 219 CB THR A 17 -12.862 -4.656 -8.550 1.00 0.00 C ATOM 220 OG1 THR A 17 -13.671 -5.531 -9.344 1.00 0.00 O ATOM 221 CG2 THR A 17 -13.695 -4.074 -7.418 1.00 0.00 C ATOM 0 H THR A 17 -11.197 -4.270 -11.071 1.00 0.00 H new ATOM 0 HA THR A 17 -12.961 -2.688 -9.430 1.00 0.00 H new ATOM 0 HB THR A 17 -12.035 -5.220 -8.119 1.00 0.00 H new ATOM 0 HG1 THR A 17 -14.038 -6.241 -8.777 1.00 0.00 H new ATOM 0 HG21 THR A 17 -14.099 -4.884 -6.810 1.00 0.00 H new ATOM 0 HG22 THR A 17 -13.069 -3.432 -6.798 1.00 0.00 H new ATOM 0 HG23 THR A 17 -14.515 -3.489 -7.834 1.00 0.00 H new ATOM 229 N CYS A 18 -10.963 -2.066 -8.018 1.00 0.00 N ATOM 230 CA CYS A 18 -9.749 -1.550 -7.397 1.00 0.00 C ATOM 231 C CYS A 18 -9.201 -2.539 -6.371 1.00 0.00 C ATOM 232 O CYS A 18 -9.919 -2.982 -5.475 1.00 0.00 O ATOM 233 CB CYS A 18 -10.027 -0.204 -6.726 1.00 0.00 C ATOM 234 SG CYS A 18 -8.530 0.669 -6.164 1.00 0.00 S ATOM 0 H CYS A 18 -11.814 -1.568 -7.756 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.001 -1.411 -8.178 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.566 0.435 -7.426 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.684 -0.365 -5.871 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.664 0.713 -7.132 1.00 0.00 H new ATOM 239 N VAL A 19 -7.924 -2.880 -6.510 1.00 0.00 N ATOM 240 CA VAL A 19 -7.278 -3.814 -5.596 1.00 0.00 C ATOM 241 C VAL A 19 -6.794 -3.105 -4.336 1.00 0.00 C ATOM 242 O VAL A 19 -5.983 -3.642 -3.583 1.00 0.00 O ATOM 243 CB VAL A 19 -6.085 -4.521 -6.265 1.00 0.00 C ATOM 244 CG1 VAL A 19 -6.554 -5.366 -7.439 1.00 0.00 C ATOM 245 CG2 VAL A 19 -5.046 -3.503 -6.713 1.00 0.00 C ATOM 0 H VAL A 19 -7.316 -2.523 -7.247 1.00 0.00 H new ATOM 0 HA VAL A 19 -8.026 -4.559 -5.325 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.621 -5.183 -5.534 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.697 -5.858 -7.899 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.258 -6.119 -7.087 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.043 -4.727 -8.174 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.210 -4.020 -7.184 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.496 -2.814 -7.428 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.687 -2.945 -5.848 1.00 0.00 H new ATOM 255 N GLU A 20 -7.298 -1.895 -4.114 1.00 0.00 N ATOM 256 CA GLU A 20 -6.916 -1.111 -2.945 1.00 0.00 C ATOM 257 C GLU A 20 -8.120 -0.857 -2.043 1.00 0.00 C ATOM 258 O GLU A 20 -8.098 -1.177 -0.855 1.00 0.00 O ATOM 259 CB GLU A 20 -6.297 0.220 -3.376 1.00 0.00 C ATOM 260 CG GLU A 20 -4.867 0.094 -3.874 1.00 0.00 C ATOM 261 CD GLU A 20 -4.051 1.349 -3.630 1.00 0.00 C ATOM 262 OE1 GLU A 20 -4.256 1.993 -2.579 1.00 0.00 O ATOM 263 OE2 GLU A 20 -3.210 1.686 -4.488 1.00 0.00 O ATOM 0 H GLU A 20 -7.971 -1.437 -4.728 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.177 -1.681 -2.382 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.910 0.658 -4.164 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.320 0.911 -2.534 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.387 -0.749 -3.378 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.876 -0.127 -4.941 1.00 0.00 H new ATOM 270 N CYS A 21 -9.170 -0.278 -2.617 1.00 0.00 N ATOM 271 CA CYS A 21 -10.383 0.021 -1.867 1.00 0.00 C ATOM 272 C CYS A 21 -11.489 -0.977 -2.200 1.00 0.00 C ATOM 273 O CYS A 21 -12.501 -1.051 -1.504 1.00 0.00 O ATOM 274 CB CYS A 21 -10.857 1.444 -2.169 1.00 0.00 C ATOM 275 SG CYS A 21 -11.190 1.758 -3.932 1.00 0.00 S ATOM 0 H CYS A 21 -9.204 -0.007 -3.600 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.152 -0.060 -0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.764 1.642 -1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.101 2.149 -1.822 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.153 1.416 -4.637 1.00 0.00 H new ATOM 280 N GLN A 22 -11.286 -1.741 -3.269 1.00 0.00 N ATOM 281 CA GLN A 22 -12.266 -2.733 -3.695 1.00 0.00 C ATOM 282 C GLN A 22 -13.547 -2.061 -4.178 1.00 0.00 C ATOM 283 O GLN A 22 -14.646 -2.411 -3.747 1.00 0.00 O ATOM 284 CB GLN A 22 -12.582 -3.694 -2.547 1.00 0.00 C ATOM 285 CG GLN A 22 -11.351 -4.365 -1.959 1.00 0.00 C ATOM 286 CD GLN A 22 -10.991 -5.652 -2.675 1.00 0.00 C ATOM 287 OE1 GLN A 22 -11.582 -6.702 -2.424 1.00 0.00 O ATOM 288 NE2 GLN A 22 -10.015 -5.577 -3.572 1.00 0.00 N ATOM 0 H GLN A 22 -10.453 -1.692 -3.855 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.838 -3.296 -4.524 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -13.099 -3.147 -1.758 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -13.268 -4.462 -2.905 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.507 -3.677 -2.010 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.526 -4.577 -0.904 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.552 -4.685 -3.749 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.728 -6.411 -4.085 1.00 0.00 H new ATOM 297 N LYS A 23 -13.398 -1.093 -5.076 1.00 0.00 N ATOM 298 CA LYS A 23 -14.542 -0.371 -5.620 1.00 0.00 C ATOM 299 C LYS A 23 -14.538 -0.414 -7.145 1.00 0.00 C ATOM 300 O LYS A 23 -13.516 -0.153 -7.781 1.00 0.00 O ATOM 301 CB LYS A 23 -14.530 1.082 -5.141 1.00 0.00 C ATOM 302 CG LYS A 23 -15.272 1.297 -3.833 1.00 0.00 C ATOM 303 CD LYS A 23 -14.533 0.669 -2.663 1.00 0.00 C ATOM 304 CE LYS A 23 -15.250 0.929 -1.347 1.00 0.00 C ATOM 305 NZ LYS A 23 -14.834 2.221 -0.734 1.00 0.00 N ATOM 0 H LYS A 23 -12.496 -0.790 -5.443 1.00 0.00 H new ATOM 0 HA LYS A 23 -15.449 -0.858 -5.262 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.497 1.408 -5.021 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -14.976 1.713 -5.910 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -15.396 2.365 -3.655 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -16.271 0.868 -3.906 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.442 -0.405 -2.823 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.521 1.071 -2.613 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.327 0.937 -1.516 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -15.042 0.114 -0.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.345 2.361 0.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.811 2.204 -0.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.055 3.001 -1.385 1.00 0.00 H new ATOM 319 N THR A 24 -15.687 -0.745 -7.727 1.00 0.00 N ATOM 320 CA THR A 24 -15.815 -0.821 -9.177 1.00 0.00 C ATOM 321 C THR A 24 -15.053 0.310 -9.857 1.00 0.00 C ATOM 322 O THR A 24 -15.465 1.469 -9.804 1.00 0.00 O ATOM 323 CB THR A 24 -17.291 -0.766 -9.614 1.00 0.00 C ATOM 324 OG1 THR A 24 -18.051 -1.745 -8.897 1.00 0.00 O ATOM 325 CG2 THR A 24 -17.422 -1.011 -11.110 1.00 0.00 C ATOM 0 H THR A 24 -16.542 -0.965 -7.216 1.00 0.00 H new ATOM 0 HA THR A 24 -15.389 -1.777 -9.482 1.00 0.00 H new ATOM 0 HB THR A 24 -17.677 0.229 -9.390 1.00 0.00 H new ATOM 0 HG1 THR A 24 -18.988 -1.702 -9.179 1.00 0.00 H new ATOM 0 HG21 THR A 24 -18.473 -0.967 -11.395 1.00 0.00 H new ATOM 0 HG22 THR A 24 -16.866 -0.247 -11.654 1.00 0.00 H new ATOM 0 HG23 THR A 24 -17.020 -1.994 -11.354 1.00 0.00 H new ATOM 333 N VAL A 25 -13.939 -0.033 -10.496 1.00 0.00 N ATOM 334 CA VAL A 25 -13.119 0.954 -11.188 1.00 0.00 C ATOM 335 C VAL A 25 -13.730 1.329 -12.534 1.00 0.00 C ATOM 336 O VAL A 25 -13.917 0.476 -13.402 1.00 0.00 O ATOM 337 CB VAL A 25 -11.687 0.436 -11.414 1.00 0.00 C ATOM 338 CG1 VAL A 25 -10.891 1.416 -12.263 1.00 0.00 C ATOM 339 CG2 VAL A 25 -10.995 0.187 -10.083 1.00 0.00 C ATOM 0 H VAL A 25 -13.584 -0.988 -10.549 1.00 0.00 H new ATOM 0 HA VAL A 25 -13.081 1.837 -10.550 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.743 -0.511 -11.952 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.882 1.032 -12.412 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -11.379 1.539 -13.230 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.842 2.380 -11.756 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.984 -0.179 -10.261 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.950 1.117 -9.517 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.555 -0.556 -9.515 1.00 0.00 H new ATOM 349 N TYR A 26 -14.040 2.610 -12.700 1.00 0.00 N ATOM 350 CA TYR A 26 -14.632 3.099 -13.940 1.00 0.00 C ATOM 351 C TYR A 26 -13.581 3.209 -15.039 1.00 0.00 C ATOM 352 O TYR A 26 -12.379 3.278 -14.780 1.00 0.00 O ATOM 353 CB TYR A 26 -15.293 4.460 -13.712 1.00 0.00 C ATOM 354 CG TYR A 26 -16.693 4.367 -13.149 1.00 0.00 C ATOM 355 CD1 TYR A 26 -16.913 3.921 -11.852 1.00 0.00 C ATOM 356 CD2 TYR A 26 -17.796 4.723 -13.915 1.00 0.00 C ATOM 357 CE1 TYR A 26 -18.190 3.834 -11.333 1.00 0.00 C ATOM 358 CE2 TYR A 26 -19.077 4.640 -13.404 1.00 0.00 C ATOM 359 CZ TYR A 26 -19.269 4.195 -12.113 1.00 0.00 C ATOM 360 OH TYR A 26 -20.543 4.110 -11.601 1.00 0.00 O ATOM 0 H TYR A 26 -13.891 3.329 -11.992 1.00 0.00 H new ATOM 0 HA TYR A 26 -15.390 2.383 -14.258 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -14.675 5.045 -13.031 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -15.326 5.001 -14.657 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -16.071 3.637 -11.239 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -17.650 5.071 -14.927 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -18.343 3.485 -10.322 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -19.923 4.922 -14.012 1.00 0.00 H new ATOM 0 HH TYR A 26 -21.188 4.402 -12.278 1.00 0.00 H new ATOM 370 N PRO A 27 -14.043 3.226 -16.299 1.00 0.00 N ATOM 371 CA PRO A 27 -13.160 3.328 -17.464 1.00 0.00 C ATOM 372 C PRO A 27 -12.510 4.703 -17.580 1.00 0.00 C ATOM 373 O PRO A 27 -11.802 4.986 -18.547 1.00 0.00 O ATOM 374 CB PRO A 27 -14.102 3.081 -18.645 1.00 0.00 C ATOM 375 CG PRO A 27 -15.447 3.481 -18.147 1.00 0.00 C ATOM 376 CD PRO A 27 -15.462 3.147 -16.681 1.00 0.00 C ATOM 0 HA PRO A 27 -12.329 2.625 -17.409 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -13.810 3.671 -19.514 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -14.088 2.035 -18.950 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -15.622 4.545 -18.307 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -16.235 2.946 -18.677 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.071 3.852 -16.114 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -15.872 2.154 -16.499 1.00 0.00 H new ATOM 384 N MET A 28 -12.755 5.554 -16.589 1.00 0.00 N ATOM 385 CA MET A 28 -12.191 6.899 -16.580 1.00 0.00 C ATOM 386 C MET A 28 -11.117 7.031 -15.505 1.00 0.00 C ATOM 387 O MET A 28 -10.275 7.925 -15.565 1.00 0.00 O ATOM 388 CB MET A 28 -13.293 7.934 -16.347 1.00 0.00 C ATOM 389 CG MET A 28 -12.814 9.176 -15.612 1.00 0.00 C ATOM 390 SD MET A 28 -13.906 10.590 -15.853 1.00 0.00 S ATOM 391 CE MET A 28 -13.082 11.828 -14.855 1.00 0.00 C ATOM 0 H MET A 28 -13.340 5.336 -15.782 1.00 0.00 H new ATOM 0 HA MET A 28 -11.731 7.081 -17.551 1.00 0.00 H new ATOM 0 HB2 MET A 28 -13.712 8.230 -17.309 1.00 0.00 H new ATOM 0 HB3 MET A 28 -14.099 7.472 -15.777 1.00 0.00 H new ATOM 0 HG2 MET A 28 -12.739 8.957 -14.547 1.00 0.00 H new ATOM 0 HG3 MET A 28 -11.812 9.433 -15.956 1.00 0.00 H new ATOM 0 HE1 MET A 28 -13.639 12.764 -14.902 1.00 0.00 H new ATOM 0 HE2 MET A 28 -13.032 11.487 -13.821 1.00 0.00 H new ATOM 0 HE3 MET A 28 -12.072 11.988 -15.234 1.00 0.00 H new ATOM 401 N GLU A 29 -11.155 6.135 -14.524 1.00 0.00 N ATOM 402 CA GLU A 29 -10.185 6.154 -13.435 1.00 0.00 C ATOM 403 C GLU A 29 -9.456 4.817 -13.333 1.00 0.00 C ATOM 404 O GLU A 29 -8.981 4.437 -12.262 1.00 0.00 O ATOM 405 CB GLU A 29 -10.879 6.472 -12.109 1.00 0.00 C ATOM 406 CG GLU A 29 -12.162 5.689 -11.891 1.00 0.00 C ATOM 407 CD GLU A 29 -13.059 6.319 -10.844 1.00 0.00 C ATOM 408 OE1 GLU A 29 -13.177 7.562 -10.833 1.00 0.00 O ATOM 409 OE2 GLU A 29 -13.644 5.568 -10.035 1.00 0.00 O ATOM 0 H GLU A 29 -11.846 5.388 -14.461 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.452 6.932 -13.648 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.192 6.262 -11.289 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.103 7.538 -12.072 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.705 5.618 -12.834 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.915 4.671 -11.588 1.00 0.00 H new ATOM 416 N ARG A 30 -9.371 4.109 -14.454 1.00 0.00 N ATOM 417 CA ARG A 30 -8.702 2.814 -14.491 1.00 0.00 C ATOM 418 C ARG A 30 -7.220 2.977 -14.817 1.00 0.00 C ATOM 419 O ARG A 30 -6.854 3.306 -15.946 1.00 0.00 O ATOM 420 CB ARG A 30 -9.365 1.903 -15.525 1.00 0.00 C ATOM 421 CG ARG A 30 -8.605 0.610 -15.774 1.00 0.00 C ATOM 422 CD ARG A 30 -8.939 0.020 -17.136 1.00 0.00 C ATOM 423 NE ARG A 30 -8.323 -1.289 -17.331 1.00 0.00 N ATOM 424 CZ ARG A 30 -7.138 -1.465 -17.904 1.00 0.00 C ATOM 425 NH1 ARG A 30 -6.444 -0.420 -18.334 1.00 0.00 N ATOM 426 NH2 ARG A 30 -6.643 -2.688 -18.046 1.00 0.00 N ATOM 0 H ARG A 30 -9.757 4.410 -15.349 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.792 2.358 -13.505 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.374 1.663 -15.191 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.461 2.445 -16.466 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.533 0.799 -15.711 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.848 -0.112 -14.994 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.021 -0.070 -17.237 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.601 0.700 -17.918 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.830 -2.113 -17.010 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.820 0.522 -18.225 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.534 -0.558 -18.774 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.173 -3.494 -17.715 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.733 -2.822 -18.486 1.00 0.00 H new ATOM 440 N LEU A 31 -6.372 2.744 -13.821 1.00 0.00 N ATOM 441 CA LEU A 31 -4.929 2.866 -14.001 1.00 0.00 C ATOM 442 C LEU A 31 -4.242 1.517 -13.811 1.00 0.00 C ATOM 443 O LEU A 31 -4.152 1.006 -12.694 1.00 0.00 O ATOM 444 CB LEU A 31 -4.357 3.886 -13.015 1.00 0.00 C ATOM 445 CG LEU A 31 -2.833 4.009 -12.986 1.00 0.00 C ATOM 446 CD1 LEU A 31 -2.418 5.440 -12.679 1.00 0.00 C ATOM 447 CD2 LEU A 31 -2.240 3.049 -11.965 1.00 0.00 C ATOM 0 H LEU A 31 -6.658 2.470 -12.881 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.741 3.209 -15.018 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.776 4.864 -13.251 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.700 3.625 -12.014 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.448 3.744 -13.971 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.330 5.508 -12.663 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.812 6.106 -13.447 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.815 5.733 -11.707 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.155 3.150 -11.958 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.633 3.282 -10.975 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.507 2.026 -12.229 1.00 0.00 H new ATOM 459 N LEU A 32 -3.756 0.947 -14.908 1.00 0.00 N ATOM 460 CA LEU A 32 -3.074 -0.341 -14.863 1.00 0.00 C ATOM 461 C LEU A 32 -1.768 -0.239 -14.080 1.00 0.00 C ATOM 462 O LEU A 32 -0.898 0.566 -14.409 1.00 0.00 O ATOM 463 CB LEU A 32 -2.794 -0.842 -16.281 1.00 0.00 C ATOM 464 CG LEU A 32 -2.784 -2.360 -16.467 1.00 0.00 C ATOM 465 CD1 LEU A 32 -1.783 -3.007 -15.523 1.00 0.00 C ATOM 466 CD2 LEU A 32 -4.176 -2.933 -16.245 1.00 0.00 C ATOM 0 H LEU A 32 -3.822 1.357 -15.840 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.726 -1.052 -14.355 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.544 -0.419 -16.949 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.828 -0.451 -16.599 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.481 -2.579 -17.491 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.790 -4.087 -15.670 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.785 -2.619 -15.729 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.055 -2.779 -14.492 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.150 -4.014 -16.381 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.507 -2.703 -15.232 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.869 -2.493 -16.962 1.00 0.00 H new ATOM 478 N ALA A 33 -1.639 -1.062 -13.045 1.00 0.00 N ATOM 479 CA ALA A 33 -0.439 -1.067 -12.218 1.00 0.00 C ATOM 480 C ALA A 33 -0.099 -2.479 -11.752 1.00 0.00 C ATOM 481 O ALA A 33 -0.807 -3.058 -10.930 1.00 0.00 O ATOM 482 CB ALA A 33 -0.618 -0.143 -11.022 1.00 0.00 C ATOM 0 H ALA A 33 -2.351 -1.734 -12.759 1.00 0.00 H new ATOM 0 HA ALA A 33 0.391 -0.703 -12.824 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.286 -0.157 -10.413 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.805 0.872 -11.371 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.464 -0.482 -10.424 1.00 0.00 H new ATOM 488 N ASN A 34 0.989 -3.027 -12.284 1.00 0.00 N ATOM 489 CA ASN A 34 1.421 -4.372 -11.924 1.00 0.00 C ATOM 490 C ASN A 34 0.398 -5.411 -12.371 1.00 0.00 C ATOM 491 O ASN A 34 0.121 -6.372 -11.654 1.00 0.00 O ATOM 492 CB ASN A 34 1.640 -4.472 -10.413 1.00 0.00 C ATOM 493 CG ASN A 34 2.693 -5.500 -10.048 1.00 0.00 C ATOM 494 OD1 ASN A 34 3.428 -5.985 -10.908 1.00 0.00 O ATOM 495 ND2 ASN A 34 2.769 -5.839 -8.766 1.00 0.00 N ATOM 0 H ASN A 34 1.587 -2.560 -12.966 1.00 0.00 H new ATOM 0 HA ASN A 34 2.362 -4.573 -12.435 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.938 -3.497 -10.027 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.699 -4.732 -9.929 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.457 -6.527 -8.460 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.139 -5.411 -8.087 1.00 0.00 H new ATOM 502 N GLN A 35 -0.160 -5.210 -13.561 1.00 0.00 N ATOM 503 CA GLN A 35 -1.153 -6.130 -14.103 1.00 0.00 C ATOM 504 C GLN A 35 -2.401 -6.162 -13.227 1.00 0.00 C ATOM 505 O GLN A 35 -3.026 -7.209 -13.061 1.00 0.00 O ATOM 506 CB GLN A 35 -0.564 -7.536 -14.225 1.00 0.00 C ATOM 507 CG GLN A 35 0.683 -7.601 -15.092 1.00 0.00 C ATOM 508 CD GLN A 35 0.854 -8.947 -15.769 1.00 0.00 C ATOM 509 OE1 GLN A 35 -0.108 -9.530 -16.268 1.00 0.00 O ATOM 510 NE2 GLN A 35 2.084 -9.447 -15.788 1.00 0.00 N ATOM 0 H GLN A 35 0.058 -4.419 -14.167 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.437 -5.776 -15.094 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.323 -7.908 -13.229 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.320 -8.203 -14.640 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.634 -6.820 -15.851 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.559 -7.394 -14.478 1.00 0.00 H new ATOM 0 HE21 GLN A 35 2.852 -8.928 -15.362 1.00 0.00 H new ATOM 0 HE22 GLN A 35 2.261 -10.350 -16.229 1.00 0.00 H new ATOM 519 N GLN A 36 -2.756 -5.010 -12.669 1.00 0.00 N ATOM 520 CA GLN A 36 -3.929 -4.908 -11.809 1.00 0.00 C ATOM 521 C GLN A 36 -4.577 -3.532 -11.932 1.00 0.00 C ATOM 522 O GLN A 36 -3.907 -2.544 -12.231 1.00 0.00 O ATOM 523 CB GLN A 36 -3.544 -5.174 -10.352 1.00 0.00 C ATOM 524 CG GLN A 36 -3.463 -6.652 -10.005 1.00 0.00 C ATOM 525 CD GLN A 36 -3.615 -6.911 -8.519 1.00 0.00 C ATOM 526 OE1 GLN A 36 -4.685 -7.603 -8.145 1.00 0.00 O flip ATOM 527 NE2 GLN A 36 -2.779 -6.495 -7.716 1.00 0.00 N flip ATOM 0 H GLN A 36 -2.249 -4.134 -12.797 1.00 0.00 H new ATOM 0 HA GLN A 36 -4.650 -5.659 -12.131 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -2.580 -4.708 -10.149 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -4.273 -4.695 -9.699 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.241 -7.191 -10.546 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -2.506 -7.049 -10.343 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.972 -5.967 -8.048 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.894 -6.678 -6.719 1.00 0.00 H new ATOM 536 N VAL A 37 -5.884 -3.477 -11.701 1.00 0.00 N ATOM 537 CA VAL A 37 -6.623 -2.222 -11.786 1.00 0.00 C ATOM 538 C VAL A 37 -6.434 -1.387 -10.524 1.00 0.00 C ATOM 539 O VAL A 37 -6.784 -1.816 -9.425 1.00 0.00 O ATOM 540 CB VAL A 37 -8.128 -2.471 -12.003 1.00 0.00 C ATOM 541 CG1 VAL A 37 -8.889 -1.154 -12.021 1.00 0.00 C ATOM 542 CG2 VAL A 37 -8.358 -3.247 -13.291 1.00 0.00 C ATOM 0 H VAL A 37 -6.454 -4.286 -11.454 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.225 -1.677 -12.642 1.00 0.00 H new ATOM 0 HB VAL A 37 -8.504 -3.069 -11.173 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -9.950 -1.349 -12.175 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -8.749 -0.640 -11.070 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -8.514 -0.528 -12.831 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -9.426 -3.414 -13.429 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -7.968 -2.677 -14.134 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -7.845 -4.207 -13.234 1.00 0.00 H new ATOM 552 N PHE A 38 -5.880 -0.191 -10.691 1.00 0.00 N ATOM 553 CA PHE A 38 -5.644 0.706 -9.566 1.00 0.00 C ATOM 554 C PHE A 38 -6.277 2.071 -9.816 1.00 0.00 C ATOM 555 O PHE A 38 -6.393 2.514 -10.959 1.00 0.00 O ATOM 556 CB PHE A 38 -4.142 0.865 -9.319 1.00 0.00 C ATOM 557 CG PHE A 38 -3.551 -0.237 -8.487 1.00 0.00 C ATOM 558 CD1 PHE A 38 -3.577 -0.169 -7.104 1.00 0.00 C ATOM 559 CD2 PHE A 38 -2.970 -1.342 -9.089 1.00 0.00 C ATOM 560 CE1 PHE A 38 -3.034 -1.182 -6.336 1.00 0.00 C ATOM 561 CE2 PHE A 38 -2.425 -2.358 -8.326 1.00 0.00 C ATOM 562 CZ PHE A 38 -2.458 -2.278 -6.948 1.00 0.00 C ATOM 0 H PHE A 38 -5.586 0.180 -11.595 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.106 0.268 -8.682 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.626 0.902 -10.278 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.962 1.819 -8.824 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.027 0.685 -6.620 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.943 -1.410 -10.167 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.060 -1.116 -5.258 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.974 -3.213 -8.807 1.00 0.00 H new ATOM 0 HZ PHE A 38 -2.034 -3.071 -6.350 1.00 0.00 H new ATOM 572 N HIS A 39 -6.685 2.734 -8.739 1.00 0.00 N ATOM 573 CA HIS A 39 -7.307 4.050 -8.841 1.00 0.00 C ATOM 574 C HIS A 39 -6.249 5.148 -8.897 1.00 0.00 C ATOM 575 O HIS A 39 -5.410 5.259 -8.003 1.00 0.00 O ATOM 576 CB HIS A 39 -8.244 4.288 -7.656 1.00 0.00 C ATOM 577 CG HIS A 39 -9.655 3.856 -7.912 1.00 0.00 C ATOM 578 ND1 HIS A 39 -10.506 3.434 -6.912 1.00 0.00 N ATOM 579 CD2 HIS A 39 -10.364 3.783 -9.062 1.00 0.00 C ATOM 580 CE1 HIS A 39 -11.676 3.119 -7.437 1.00 0.00 C ATOM 581 NE2 HIS A 39 -11.617 3.323 -8.740 1.00 0.00 N ATOM 0 H HIS A 39 -6.596 2.382 -7.786 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.886 4.080 -9.764 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.861 3.753 -6.787 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -8.237 5.349 -7.405 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -10.269 3.375 -5.922 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -10.010 4.039 -10.050 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -12.535 2.756 -6.893 1.00 0.00 H new ATOM 589 N ILE A 40 -6.296 5.954 -9.952 1.00 0.00 N ATOM 590 CA ILE A 40 -5.342 7.043 -10.123 1.00 0.00 C ATOM 591 C ILE A 40 -5.059 7.740 -8.797 1.00 0.00 C ATOM 592 O ILE A 40 -4.003 8.345 -8.614 1.00 0.00 O ATOM 593 CB ILE A 40 -5.850 8.082 -11.139 1.00 0.00 C ATOM 594 CG1 ILE A 40 -5.859 7.488 -12.549 1.00 0.00 C ATOM 595 CG2 ILE A 40 -4.988 9.335 -11.091 1.00 0.00 C ATOM 596 CD1 ILE A 40 -7.185 6.873 -12.937 1.00 0.00 C ATOM 0 H ILE A 40 -6.984 5.874 -10.701 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.421 6.599 -10.500 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.871 8.357 -10.875 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -5.607 8.270 -13.265 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -5.081 6.728 -12.619 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.360 10.060 -11.815 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.029 9.767 -10.091 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -3.957 9.077 -11.333 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -7.118 6.472 -13.948 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -7.430 6.069 -12.243 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -7.964 7.634 -12.899 1.00 0.00 H new ATOM 608 N SER A 41 -6.010 7.649 -7.872 1.00 0.00 N ATOM 609 CA SER A 41 -5.865 8.273 -6.562 1.00 0.00 C ATOM 610 C SER A 41 -5.290 7.286 -5.551 1.00 0.00 C ATOM 611 O SER A 41 -4.290 7.567 -4.890 1.00 0.00 O ATOM 612 CB SER A 41 -7.216 8.796 -6.070 1.00 0.00 C ATOM 613 OG SER A 41 -7.073 9.517 -4.859 1.00 0.00 O ATOM 0 H SER A 41 -6.889 7.149 -8.006 1.00 0.00 H new ATOM 0 HA SER A 41 -5.174 9.110 -6.660 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.659 9.440 -6.830 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.900 7.961 -5.921 1.00 0.00 H new ATOM 0 HG SER A 41 -7.950 9.842 -4.566 1.00 0.00 H new ATOM 619 N CYS A 42 -5.930 6.127 -5.436 1.00 0.00 N ATOM 620 CA CYS A 42 -5.484 5.096 -4.506 1.00 0.00 C ATOM 621 C CYS A 42 -3.999 4.799 -4.693 1.00 0.00 C ATOM 622 O CYS A 42 -3.259 4.639 -3.722 1.00 0.00 O ATOM 623 CB CYS A 42 -6.300 3.817 -4.701 1.00 0.00 C ATOM 624 SG CYS A 42 -8.058 3.981 -4.254 1.00 0.00 S ATOM 0 H CYS A 42 -6.759 5.878 -5.975 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.637 5.466 -3.492 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.229 3.509 -5.744 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.857 3.021 -4.102 1.00 0.00 H new ATOM 0 HG CYS A 42 -8.724 2.973 -4.735 1.00 0.00 H new ATOM 629 N PHE A 43 -3.570 4.727 -5.949 1.00 0.00 N ATOM 630 CA PHE A 43 -2.174 4.449 -6.265 1.00 0.00 C ATOM 631 C PHE A 43 -1.241 5.246 -5.357 1.00 0.00 C ATOM 632 O PHE A 43 -0.870 6.377 -5.671 1.00 0.00 O ATOM 633 CB PHE A 43 -1.884 4.781 -7.730 1.00 0.00 C ATOM 634 CG PHE A 43 -0.865 3.875 -8.360 1.00 0.00 C ATOM 635 CD1 PHE A 43 -0.939 2.502 -8.187 1.00 0.00 C ATOM 636 CD2 PHE A 43 0.165 4.395 -9.125 1.00 0.00 C ATOM 637 CE1 PHE A 43 -0.002 1.666 -8.765 1.00 0.00 C ATOM 638 CE2 PHE A 43 1.105 3.564 -9.706 1.00 0.00 C ATOM 639 CZ PHE A 43 1.020 2.198 -9.526 1.00 0.00 C ATOM 0 H PHE A 43 -4.169 4.857 -6.764 1.00 0.00 H new ATOM 0 HA PHE A 43 -1.995 3.387 -6.098 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.812 4.721 -8.298 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -1.534 5.811 -7.798 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.737 2.081 -7.594 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.235 5.463 -9.270 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -0.069 0.598 -8.621 1.00 0.00 H new ATOM 0 HE2 PHE A 43 1.904 3.983 -10.300 1.00 0.00 H new ATOM 0 HZ PHE A 43 1.752 1.546 -9.980 1.00 0.00 H new ATOM 649 N ARG A 44 -0.868 4.648 -4.230 1.00 0.00 N ATOM 650 CA ARG A 44 0.019 5.302 -3.276 1.00 0.00 C ATOM 651 C ARG A 44 1.017 4.307 -2.692 1.00 0.00 C ATOM 652 O ARG A 44 0.917 3.102 -2.923 1.00 0.00 O ATOM 653 CB ARG A 44 -0.793 5.946 -2.151 1.00 0.00 C ATOM 654 CG ARG A 44 -1.777 6.999 -2.635 1.00 0.00 C ATOM 655 CD ARG A 44 -2.817 7.320 -1.573 1.00 0.00 C ATOM 656 NE ARG A 44 -3.732 6.205 -1.348 1.00 0.00 N ATOM 657 CZ ARG A 44 -4.948 6.345 -0.831 1.00 0.00 C ATOM 658 NH1 ARG A 44 -5.392 7.546 -0.488 1.00 0.00 N ATOM 659 NH2 ARG A 44 -5.723 5.282 -0.657 1.00 0.00 N ATOM 0 H ARG A 44 -1.166 3.712 -3.956 1.00 0.00 H new ATOM 0 HA ARG A 44 0.573 6.078 -3.805 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.340 5.168 -1.618 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.109 6.402 -1.436 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.237 7.907 -2.903 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.275 6.646 -3.538 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.315 7.571 -0.639 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -3.385 8.199 -1.876 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.421 5.267 -1.602 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.800 8.366 -0.621 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -6.326 7.650 -0.091 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.385 4.356 -0.920 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.656 5.391 -0.260 1.00 0.00 H new ATOM 673 N CYS A 45 1.981 4.820 -1.933 1.00 0.00 N ATOM 674 CA CYS A 45 2.998 3.978 -1.316 1.00 0.00 C ATOM 675 C CYS A 45 2.476 3.347 -0.029 1.00 0.00 C ATOM 676 O CYS A 45 1.740 3.979 0.730 1.00 0.00 O ATOM 677 CB CYS A 45 4.257 4.796 -1.022 1.00 0.00 C ATOM 678 SG CYS A 45 5.488 3.925 0.001 1.00 0.00 S ATOM 0 H CYS A 45 2.078 5.815 -1.731 1.00 0.00 H new ATOM 0 HA CYS A 45 3.246 3.180 -2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.721 5.081 -1.966 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.969 5.718 -0.518 1.00 0.00 H new ATOM 0 HG CYS A 45 6.655 4.474 -0.163 1.00 0.00 H new ATOM 683 N SER A 46 2.861 2.098 0.211 1.00 0.00 N ATOM 684 CA SER A 46 2.428 1.380 1.404 1.00 0.00 C ATOM 685 C SER A 46 3.294 1.751 2.604 1.00 0.00 C ATOM 686 O SER A 46 3.436 0.970 3.546 1.00 0.00 O ATOM 687 CB SER A 46 2.486 -0.130 1.166 1.00 0.00 C ATOM 688 OG SER A 46 1.342 -0.580 0.461 1.00 0.00 O ATOM 0 H SER A 46 3.472 1.562 -0.405 1.00 0.00 H new ATOM 0 HA SER A 46 1.398 1.667 1.618 1.00 0.00 H new ATOM 0 HB2 SER A 46 3.385 -0.378 0.602 1.00 0.00 H new ATOM 0 HB3 SER A 46 2.556 -0.649 2.122 1.00 0.00 H new ATOM 0 HG SER A 46 1.511 -0.528 -0.503 1.00 0.00 H new ATOM 694 N TYR A 47 3.870 2.947 2.563 1.00 0.00 N ATOM 695 CA TYR A 47 4.724 3.421 3.645 1.00 0.00 C ATOM 696 C TYR A 47 4.390 4.864 4.010 1.00 0.00 C ATOM 697 O TYR A 47 4.109 5.175 5.168 1.00 0.00 O ATOM 698 CB TYR A 47 6.197 3.313 3.246 1.00 0.00 C ATOM 699 CG TYR A 47 7.152 3.445 4.411 1.00 0.00 C ATOM 700 CD1 TYR A 47 7.151 4.583 5.209 1.00 0.00 C ATOM 701 CD2 TYR A 47 8.055 2.434 4.713 1.00 0.00 C ATOM 702 CE1 TYR A 47 8.022 4.708 6.274 1.00 0.00 C ATOM 703 CE2 TYR A 47 8.928 2.550 5.777 1.00 0.00 C ATOM 704 CZ TYR A 47 8.908 3.689 6.554 1.00 0.00 C ATOM 705 OH TYR A 47 9.777 3.810 7.614 1.00 0.00 O ATOM 0 H TYR A 47 3.761 3.606 1.792 1.00 0.00 H new ATOM 0 HA TYR A 47 4.544 2.793 4.517 1.00 0.00 H new ATOM 0 HB2 TYR A 47 6.363 2.352 2.758 1.00 0.00 H new ATOM 0 HB3 TYR A 47 6.423 4.086 2.512 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.458 5.383 4.993 1.00 0.00 H new ATOM 0 HD2 TYR A 47 8.075 1.541 4.105 1.00 0.00 H new ATOM 0 HE1 TYR A 47 8.009 5.599 6.884 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.622 1.753 5.999 1.00 0.00 H new ATOM 0 HH TYR A 47 10.333 3.005 7.675 1.00 0.00 H new ATOM 715 N CYS A 48 4.421 5.742 3.014 1.00 0.00 N ATOM 716 CA CYS A 48 4.122 7.153 3.227 1.00 0.00 C ATOM 717 C CYS A 48 2.701 7.481 2.777 1.00 0.00 C ATOM 718 O CYS A 48 2.085 8.424 3.272 1.00 0.00 O ATOM 719 CB CYS A 48 5.123 8.029 2.471 1.00 0.00 C ATOM 720 SG CYS A 48 5.456 7.477 0.767 1.00 0.00 S ATOM 0 H CYS A 48 4.651 5.501 2.050 1.00 0.00 H new ATOM 0 HA CYS A 48 4.204 7.359 4.294 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.746 9.051 2.443 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.062 8.050 3.025 1.00 0.00 H new ATOM 0 HG CYS A 48 5.610 6.186 0.751 1.00 0.00 H new ATOM 725 N ASN A 49 2.188 6.696 1.835 1.00 0.00 N ATOM 726 CA ASN A 49 0.840 6.903 1.318 1.00 0.00 C ATOM 727 C ASN A 49 0.795 8.110 0.386 1.00 0.00 C ATOM 728 O ASN A 49 -0.151 8.896 0.418 1.00 0.00 O ATOM 729 CB ASN A 49 -0.147 7.097 2.471 1.00 0.00 C ATOM 730 CG ASN A 49 -1.553 6.663 2.107 1.00 0.00 C ATOM 731 OD1 ASN A 49 -2.380 7.618 1.698 1.00 0.00 O flip ATOM 732 ND2 ASN A 49 -1.892 5.482 2.193 1.00 0.00 N flip ATOM 0 H ASN A 49 2.685 5.911 1.414 1.00 0.00 H new ATOM 0 HA ASN A 49 0.555 6.017 0.751 1.00 0.00 H new ATOM 0 HB2 ASN A 49 0.193 6.528 3.337 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -0.158 8.147 2.764 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -1.223 4.781 2.512 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -2.842 5.205 1.945 1.00 0.00 H new ATOM 739 N ASN A 50 1.824 8.249 -0.444 1.00 0.00 N ATOM 740 CA ASN A 50 1.902 9.360 -1.385 1.00 0.00 C ATOM 741 C ASN A 50 1.502 8.913 -2.788 1.00 0.00 C ATOM 742 O ASN A 50 2.049 7.950 -3.325 1.00 0.00 O ATOM 743 CB ASN A 50 3.318 9.939 -1.407 1.00 0.00 C ATOM 744 CG ASN A 50 3.645 10.712 -0.144 1.00 0.00 C ATOM 745 OD1 ASN A 50 2.896 11.779 0.108 1.00 0.00 O flip ATOM 746 ND2 ASN A 50 4.561 10.354 0.596 1.00 0.00 N flip ATOM 0 H ASN A 50 2.615 7.606 -0.484 1.00 0.00 H new ATOM 0 HA ASN A 50 1.206 10.132 -1.056 1.00 0.00 H new ATOM 0 HB2 ASN A 50 4.037 9.129 -1.531 1.00 0.00 H new ATOM 0 HB3 ASN A 50 3.426 10.596 -2.270 1.00 0.00 H new ATOM 0 HD21 ASN A 50 5.111 9.527 0.363 1.00 0.00 H new ATOM 0 HD22 ASN A 50 4.770 10.884 1.442 1.00 0.00 H new ATOM 753 N LYS A 51 0.543 9.620 -3.377 1.00 0.00 N ATOM 754 CA LYS A 51 0.070 9.299 -4.719 1.00 0.00 C ATOM 755 C LYS A 51 1.241 9.094 -5.674 1.00 0.00 C ATOM 756 O LYS A 51 2.173 9.898 -5.712 1.00 0.00 O ATOM 757 CB LYS A 51 -0.839 10.414 -5.241 1.00 0.00 C ATOM 758 CG LYS A 51 -1.928 9.922 -6.179 1.00 0.00 C ATOM 759 CD LYS A 51 -2.809 11.063 -6.659 1.00 0.00 C ATOM 760 CE LYS A 51 -2.282 11.668 -7.951 1.00 0.00 C ATOM 761 NZ LYS A 51 -2.401 10.722 -9.095 1.00 0.00 N ATOM 0 H LYS A 51 0.078 10.419 -2.946 1.00 0.00 H new ATOM 0 HA LYS A 51 -0.498 8.370 -4.665 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -1.302 10.920 -4.394 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -0.230 11.154 -5.761 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -1.474 9.426 -7.037 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.540 9.178 -5.669 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -3.825 10.699 -6.814 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.860 11.833 -5.889 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -2.833 12.581 -8.176 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -1.237 11.950 -7.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -1.455 10.386 -9.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -2.989 9.911 -8.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -2.842 11.207 -9.902 1.00 0.00 H new ATOM 775 N LEU A 52 1.186 8.014 -6.446 1.00 0.00 N ATOM 776 CA LEU A 52 2.241 7.703 -7.404 1.00 0.00 C ATOM 777 C LEU A 52 1.675 7.565 -8.813 1.00 0.00 C ATOM 778 O LEU A 52 0.493 7.818 -9.045 1.00 0.00 O ATOM 779 CB LEU A 52 2.959 6.413 -7.001 1.00 0.00 C ATOM 780 CG LEU A 52 3.281 6.260 -5.514 1.00 0.00 C ATOM 781 CD1 LEU A 52 3.629 4.816 -5.190 1.00 0.00 C ATOM 782 CD2 LEU A 52 4.419 7.188 -5.117 1.00 0.00 C ATOM 0 H LEU A 52 0.422 7.339 -6.427 1.00 0.00 H new ATOM 0 HA LEU A 52 2.956 8.526 -7.399 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.343 5.567 -7.308 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.891 6.349 -7.562 1.00 0.00 H new ATOM 0 HG LEU A 52 2.397 6.536 -4.939 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.855 4.726 -4.128 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.784 4.174 -5.437 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.498 4.512 -5.773 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.635 7.066 -4.056 1.00 0.00 H new ATOM 0 HD22 LEU A 52 5.308 6.943 -5.698 1.00 0.00 H new ATOM 0 HD23 LEU A 52 4.131 8.221 -5.312 1.00 0.00 H new ATOM 794 N SER A 53 2.526 7.161 -9.750 1.00 0.00 N ATOM 795 CA SER A 53 2.110 6.990 -11.138 1.00 0.00 C ATOM 796 C SER A 53 3.044 6.031 -11.870 1.00 0.00 C ATOM 797 O SER A 53 4.143 5.735 -11.400 1.00 0.00 O ATOM 798 CB SER A 53 2.085 8.342 -11.854 1.00 0.00 C ATOM 799 OG SER A 53 1.073 8.374 -12.846 1.00 0.00 O ATOM 0 H SER A 53 3.507 6.946 -9.574 1.00 0.00 H new ATOM 0 HA SER A 53 1.106 6.566 -11.142 1.00 0.00 H new ATOM 0 HB2 SER A 53 1.914 9.138 -11.129 1.00 0.00 H new ATOM 0 HB3 SER A 53 3.055 8.532 -12.313 1.00 0.00 H new ATOM 0 HG SER A 53 1.076 9.249 -13.288 1.00 0.00 H new ATOM 805 N LEU A 54 2.597 5.548 -13.024 1.00 0.00 N ATOM 806 CA LEU A 54 3.391 4.621 -13.824 1.00 0.00 C ATOM 807 C LEU A 54 4.823 5.123 -13.977 1.00 0.00 C ATOM 808 O LEU A 54 5.072 6.126 -14.644 1.00 0.00 O ATOM 809 CB LEU A 54 2.755 4.431 -15.202 1.00 0.00 C ATOM 810 CG LEU A 54 1.247 4.178 -15.216 1.00 0.00 C ATOM 811 CD1 LEU A 54 0.738 4.065 -16.645 1.00 0.00 C ATOM 812 CD2 LEU A 54 0.910 2.921 -14.427 1.00 0.00 C ATOM 0 H LEU A 54 1.690 5.782 -13.427 1.00 0.00 H new ATOM 0 HA LEU A 54 3.415 3.662 -13.307 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.960 5.319 -15.800 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.248 3.594 -15.695 1.00 0.00 H new ATOM 0 HG LEU A 54 0.751 5.025 -14.741 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -0.337 3.885 -16.635 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.946 4.992 -17.180 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.240 3.237 -17.146 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -0.167 2.756 -14.448 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.417 2.065 -14.873 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.239 3.040 -13.395 1.00 0.00 H new ATOM 824 N GLY A 55 5.763 4.416 -13.356 1.00 0.00 N ATOM 825 CA GLY A 55 7.159 4.805 -13.437 1.00 0.00 C ATOM 826 C GLY A 55 7.729 5.206 -12.091 1.00 0.00 C ATOM 827 O GLY A 55 8.893 4.937 -11.796 1.00 0.00 O ATOM 0 H GLY A 55 5.582 3.581 -12.799 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.741 3.977 -13.842 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.261 5.637 -14.134 1.00 0.00 H new ATOM 831 N THR A 56 6.906 5.854 -11.272 1.00 0.00 N ATOM 832 CA THR A 56 7.336 6.296 -9.951 1.00 0.00 C ATOM 833 C THR A 56 7.024 5.245 -8.891 1.00 0.00 C ATOM 834 O THR A 56 7.705 5.160 -7.869 1.00 0.00 O ATOM 835 CB THR A 56 6.660 7.623 -9.556 1.00 0.00 C ATOM 836 OG1 THR A 56 5.237 7.489 -9.630 1.00 0.00 O ATOM 837 CG2 THR A 56 7.117 8.754 -10.465 1.00 0.00 C ATOM 0 H THR A 56 5.939 6.084 -11.500 1.00 0.00 H new ATOM 0 HA THR A 56 8.414 6.447 -10.003 1.00 0.00 H new ATOM 0 HB THR A 56 6.948 7.862 -8.532 1.00 0.00 H new ATOM 0 HG1 THR A 56 5.003 6.884 -10.365 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.627 9.681 -10.167 1.00 0.00 H new ATOM 0 HG22 THR A 56 8.197 8.873 -10.383 1.00 0.00 H new ATOM 0 HG23 THR A 56 6.855 8.520 -11.497 1.00 0.00 H new ATOM 845 N TYR A 57 5.992 4.447 -9.142 1.00 0.00 N ATOM 846 CA TYR A 57 5.589 3.403 -8.208 1.00 0.00 C ATOM 847 C TYR A 57 6.547 2.216 -8.272 1.00 0.00 C ATOM 848 O TYR A 57 7.451 2.178 -9.105 1.00 0.00 O ATOM 849 CB TYR A 57 4.164 2.939 -8.513 1.00 0.00 C ATOM 850 CG TYR A 57 4.091 1.860 -9.569 1.00 0.00 C ATOM 851 CD1 TYR A 57 4.218 0.518 -9.230 1.00 0.00 C ATOM 852 CD2 TYR A 57 3.896 2.182 -10.907 1.00 0.00 C ATOM 853 CE1 TYR A 57 4.152 -0.471 -10.192 1.00 0.00 C ATOM 854 CE2 TYR A 57 3.828 1.199 -11.875 1.00 0.00 C ATOM 855 CZ TYR A 57 3.957 -0.126 -11.513 1.00 0.00 C ATOM 856 OH TYR A 57 3.891 -1.108 -12.475 1.00 0.00 O ATOM 0 H TYR A 57 5.420 4.503 -9.984 1.00 0.00 H new ATOM 0 HA TYR A 57 5.621 3.819 -7.201 1.00 0.00 H new ATOM 0 HB2 TYR A 57 3.707 2.569 -7.595 1.00 0.00 H new ATOM 0 HB3 TYR A 57 3.574 3.796 -8.839 1.00 0.00 H new ATOM 0 HD1 TYR A 57 4.371 0.244 -8.197 1.00 0.00 H new ATOM 0 HD2 TYR A 57 3.796 3.218 -11.195 1.00 0.00 H new ATOM 0 HE1 TYR A 57 4.253 -1.509 -9.911 1.00 0.00 H new ATOM 0 HE2 TYR A 57 3.675 1.466 -12.910 1.00 0.00 H new ATOM 0 HH TYR A 57 3.749 -0.697 -13.353 1.00 0.00 H new ATOM 866 N ALA A 58 6.339 1.248 -7.385 1.00 0.00 N ATOM 867 CA ALA A 58 7.180 0.059 -7.341 1.00 0.00 C ATOM 868 C ALA A 58 6.614 -0.979 -6.378 1.00 0.00 C ATOM 869 O ALA A 58 6.647 -0.794 -5.161 1.00 0.00 O ATOM 870 CB ALA A 58 8.601 0.432 -6.943 1.00 0.00 C ATOM 0 H ALA A 58 5.595 1.265 -6.687 1.00 0.00 H new ATOM 0 HA ALA A 58 7.197 -0.381 -8.338 1.00 0.00 H new ATOM 0 HB1 ALA A 58 9.218 -0.466 -6.914 1.00 0.00 H new ATOM 0 HB2 ALA A 58 9.011 1.131 -7.672 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.592 0.898 -5.958 1.00 0.00 H new ATOM 876 N SER A 59 6.094 -2.070 -6.930 1.00 0.00 N ATOM 877 CA SER A 59 5.516 -3.136 -6.120 1.00 0.00 C ATOM 878 C SER A 59 6.505 -4.284 -5.947 1.00 0.00 C ATOM 879 O SER A 59 7.414 -4.464 -6.759 1.00 0.00 O ATOM 880 CB SER A 59 4.226 -3.651 -6.761 1.00 0.00 C ATOM 881 OG SER A 59 3.832 -4.888 -6.193 1.00 0.00 O ATOM 0 H SER A 59 6.061 -2.239 -7.935 1.00 0.00 H new ATOM 0 HA SER A 59 5.286 -2.727 -5.136 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.432 -2.917 -6.627 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.372 -3.771 -7.834 1.00 0.00 H new ATOM 0 HG SER A 59 2.856 -4.967 -6.226 1.00 0.00 H new ATOM 887 N LEU A 60 6.322 -5.059 -4.884 1.00 0.00 N ATOM 888 CA LEU A 60 7.198 -6.192 -4.603 1.00 0.00 C ATOM 889 C LEU A 60 6.386 -7.459 -4.355 1.00 0.00 C ATOM 890 O LEU A 60 6.424 -8.399 -5.150 1.00 0.00 O ATOM 891 CB LEU A 60 8.079 -5.891 -3.389 1.00 0.00 C ATOM 892 CG LEU A 60 9.132 -6.946 -3.046 1.00 0.00 C ATOM 893 CD1 LEU A 60 10.159 -7.058 -4.162 1.00 0.00 C ATOM 894 CD2 LEU A 60 9.810 -6.613 -1.725 1.00 0.00 C ATOM 0 H LEU A 60 5.575 -4.924 -4.202 1.00 0.00 H new ATOM 0 HA LEU A 60 7.833 -6.354 -5.474 1.00 0.00 H new ATOM 0 HB2 LEU A 60 8.587 -4.942 -3.560 1.00 0.00 H new ATOM 0 HB3 LEU A 60 7.433 -5.755 -2.521 1.00 0.00 H new ATOM 0 HG LEU A 60 8.633 -7.909 -2.942 1.00 0.00 H new ATOM 0 HD11 LEU A 60 10.900 -7.813 -3.900 1.00 0.00 H new ATOM 0 HD12 LEU A 60 9.660 -7.345 -5.088 1.00 0.00 H new ATOM 0 HD13 LEU A 60 10.654 -6.096 -4.299 1.00 0.00 H new ATOM 0 HD21 LEU A 60 10.556 -7.374 -1.497 1.00 0.00 H new ATOM 0 HD22 LEU A 60 10.296 -5.640 -1.800 1.00 0.00 H new ATOM 0 HD23 LEU A 60 9.065 -6.586 -0.930 1.00 0.00 H new ATOM 906 N HIS A 61 5.651 -7.478 -3.247 1.00 0.00 N ATOM 907 CA HIS A 61 4.827 -8.629 -2.896 1.00 0.00 C ATOM 908 C HIS A 61 3.344 -8.280 -2.972 1.00 0.00 C ATOM 909 O HIS A 61 2.533 -8.801 -2.208 1.00 0.00 O ATOM 910 CB HIS A 61 5.175 -9.122 -1.491 1.00 0.00 C ATOM 911 CG HIS A 61 6.589 -9.599 -1.357 1.00 0.00 C ATOM 912 ND1 HIS A 61 7.348 -9.393 -0.224 1.00 0.00 N ATOM 913 CD2 HIS A 61 7.380 -10.277 -2.220 1.00 0.00 C ATOM 914 CE1 HIS A 61 8.546 -9.922 -0.398 1.00 0.00 C ATOM 915 NE2 HIS A 61 8.591 -10.466 -1.601 1.00 0.00 N ATOM 0 H HIS A 61 5.609 -6.710 -2.577 1.00 0.00 H new ATOM 0 HA HIS A 61 5.032 -9.423 -3.614 1.00 0.00 H new ATOM 0 HB2 HIS A 61 5.003 -8.315 -0.779 1.00 0.00 H new ATOM 0 HB3 HIS A 61 4.499 -9.934 -1.222 1.00 0.00 H new ATOM 0 HD2 HIS A 61 7.109 -10.608 -3.212 1.00 0.00 H new ATOM 0 HE1 HIS A 61 9.352 -9.912 0.321 1.00 0.00 H new ATOM 0 HE2 HIS A 61 9.394 -10.948 -2.004 1.00 0.00 H new ATOM 924 N GLY A 62 2.997 -7.393 -3.900 1.00 0.00 N ATOM 925 CA GLY A 62 1.612 -6.988 -4.058 1.00 0.00 C ATOM 926 C GLY A 62 1.363 -5.573 -3.577 1.00 0.00 C ATOM 927 O GLY A 62 0.444 -4.902 -4.048 1.00 0.00 O ATOM 0 H GLY A 62 3.650 -6.948 -4.545 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.332 -7.066 -5.108 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.971 -7.674 -3.505 1.00 0.00 H new ATOM 931 N ARG A 63 2.182 -5.117 -2.635 1.00 0.00 N ATOM 932 CA ARG A 63 2.044 -3.773 -2.087 1.00 0.00 C ATOM 933 C ARG A 63 2.862 -2.770 -2.895 1.00 0.00 C ATOM 934 O ARG A 63 3.933 -3.097 -3.408 1.00 0.00 O ATOM 935 CB ARG A 63 2.488 -3.748 -0.623 1.00 0.00 C ATOM 936 CG ARG A 63 1.465 -4.335 0.334 1.00 0.00 C ATOM 937 CD ARG A 63 2.003 -4.400 1.755 1.00 0.00 C ATOM 938 NE ARG A 63 3.078 -5.380 1.888 1.00 0.00 N ATOM 939 CZ ARG A 63 3.508 -5.845 3.056 1.00 0.00 C ATOM 940 NH1 ARG A 63 2.957 -5.422 4.185 1.00 0.00 N ATOM 941 NH2 ARG A 63 4.491 -6.736 3.096 1.00 0.00 N ATOM 0 H ARG A 63 2.948 -5.659 -2.235 1.00 0.00 H new ATOM 0 HA ARG A 63 0.993 -3.490 -2.146 1.00 0.00 H new ATOM 0 HB2 ARG A 63 3.422 -4.301 -0.526 1.00 0.00 H new ATOM 0 HB3 ARG A 63 2.695 -2.718 -0.333 1.00 0.00 H new ATOM 0 HG2 ARG A 63 0.558 -3.730 0.315 1.00 0.00 H new ATOM 0 HG3 ARG A 63 1.188 -5.336 0.003 1.00 0.00 H new ATOM 0 HD2 ARG A 63 2.370 -3.417 2.049 1.00 0.00 H new ATOM 0 HD3 ARG A 63 1.193 -4.655 2.438 1.00 0.00 H new ATOM 0 HE ARG A 63 3.523 -5.726 1.038 1.00 0.00 H new ATOM 0 HH11 ARG A 63 2.201 -4.738 4.158 1.00 0.00 H new ATOM 0 HH12 ARG A 63 3.289 -5.781 5.080 1.00 0.00 H new ATOM 0 HH21 ARG A 63 4.917 -7.064 2.229 1.00 0.00 H new ATOM 0 HH22 ARG A 63 4.820 -7.092 3.993 1.00 0.00 H new ATOM 955 N ILE A 64 2.350 -1.549 -3.005 1.00 0.00 N ATOM 956 CA ILE A 64 3.033 -0.499 -3.750 1.00 0.00 C ATOM 957 C ILE A 64 3.991 0.278 -2.853 1.00 0.00 C ATOM 958 O ILE A 64 3.810 0.334 -1.637 1.00 0.00 O ATOM 959 CB ILE A 64 2.031 0.484 -4.385 1.00 0.00 C ATOM 960 CG1 ILE A 64 0.815 -0.271 -4.925 1.00 0.00 C ATOM 961 CG2 ILE A 64 2.701 1.282 -5.493 1.00 0.00 C ATOM 962 CD1 ILE A 64 1.136 -1.176 -6.094 1.00 0.00 C ATOM 0 H ILE A 64 1.464 -1.263 -2.588 1.00 0.00 H new ATOM 0 HA ILE A 64 3.598 -0.991 -4.541 1.00 0.00 H new ATOM 0 HB ILE A 64 1.692 1.180 -3.618 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.382 -0.868 -4.122 1.00 0.00 H new ATOM 0 HG13 ILE A 64 0.057 0.450 -5.231 1.00 0.00 H new ATOM 0 HG21 ILE A 64 1.980 1.972 -5.932 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.538 1.846 -5.081 1.00 0.00 H new ATOM 0 HG23 ILE A 64 3.066 0.601 -6.262 1.00 0.00 H new ATOM 0 HD11 ILE A 64 0.227 -1.679 -6.425 1.00 0.00 H new ATOM 0 HD12 ILE A 64 1.541 -0.582 -6.913 1.00 0.00 H new ATOM 0 HD13 ILE A 64 1.871 -1.920 -5.787 1.00 0.00 H new ATOM 974 N TYR A 65 5.008 0.877 -3.462 1.00 0.00 N ATOM 975 CA TYR A 65 5.995 1.651 -2.719 1.00 0.00 C ATOM 976 C TYR A 65 6.639 2.710 -3.608 1.00 0.00 C ATOM 977 O TYR A 65 6.760 2.530 -4.820 1.00 0.00 O ATOM 978 CB TYR A 65 7.071 0.727 -2.145 1.00 0.00 C ATOM 979 CG TYR A 65 6.626 -0.031 -0.915 1.00 0.00 C ATOM 980 CD1 TYR A 65 6.799 0.505 0.355 1.00 0.00 C ATOM 981 CD2 TYR A 65 6.034 -1.283 -1.023 1.00 0.00 C ATOM 982 CE1 TYR A 65 6.394 -0.184 1.482 1.00 0.00 C ATOM 983 CE2 TYR A 65 5.625 -1.979 0.098 1.00 0.00 C ATOM 984 CZ TYR A 65 5.807 -1.425 1.348 1.00 0.00 C ATOM 985 OH TYR A 65 5.403 -2.116 2.468 1.00 0.00 O ATOM 0 H TYR A 65 5.171 0.841 -4.468 1.00 0.00 H new ATOM 0 HA TYR A 65 5.483 2.154 -1.899 1.00 0.00 H new ATOM 0 HB2 TYR A 65 7.372 0.013 -2.912 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.952 1.319 -1.897 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.258 1.477 0.463 1.00 0.00 H new ATOM 0 HD2 TYR A 65 5.891 -1.720 -2.000 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.536 0.247 2.462 1.00 0.00 H new ATOM 0 HE2 TYR A 65 5.166 -2.951 -0.004 1.00 0.00 H new ATOM 0 HH TYR A 65 5.008 -2.972 2.200 1.00 0.00 H new ATOM 995 N CYS A 66 7.052 3.815 -2.996 1.00 0.00 N ATOM 996 CA CYS A 66 7.684 4.905 -3.730 1.00 0.00 C ATOM 997 C CYS A 66 9.173 4.635 -3.929 1.00 0.00 C ATOM 998 O CYS A 66 9.865 4.199 -3.009 1.00 0.00 O ATOM 999 CB CYS A 66 7.490 6.228 -2.986 1.00 0.00 C ATOM 1000 SG CYS A 66 8.245 6.267 -1.329 1.00 0.00 S ATOM 0 H CYS A 66 6.960 3.979 -1.993 1.00 0.00 H new ATOM 0 HA CYS A 66 7.211 4.973 -4.709 1.00 0.00 H new ATOM 0 HB2 CYS A 66 7.912 7.035 -3.585 1.00 0.00 H new ATOM 0 HB3 CYS A 66 6.422 6.426 -2.892 1.00 0.00 H new ATOM 0 HG CYS A 66 7.363 6.663 -0.460 1.00 0.00 H new ATOM 1005 N LYS A 67 9.659 4.896 -5.138 1.00 0.00 N ATOM 1006 CA LYS A 67 11.065 4.683 -5.459 1.00 0.00 C ATOM 1007 C LYS A 67 11.939 4.856 -4.221 1.00 0.00 C ATOM 1008 O LYS A 67 12.706 3.969 -3.845 1.00 0.00 O ATOM 1009 CB LYS A 67 11.513 5.657 -6.552 1.00 0.00 C ATOM 1010 CG LYS A 67 11.603 5.026 -7.930 1.00 0.00 C ATOM 1011 CD LYS A 67 10.231 4.639 -8.457 1.00 0.00 C ATOM 1012 CE LYS A 67 10.334 3.641 -9.601 1.00 0.00 C ATOM 1013 NZ LYS A 67 10.833 2.317 -9.138 1.00 0.00 N ATOM 0 H LYS A 67 9.100 5.255 -5.912 1.00 0.00 H new ATOM 0 HA LYS A 67 11.178 3.661 -5.822 1.00 0.00 H new ATOM 0 HB2 LYS A 67 10.815 6.493 -6.590 1.00 0.00 H new ATOM 0 HB3 LYS A 67 12.487 6.066 -6.285 1.00 0.00 H new ATOM 0 HG2 LYS A 67 12.075 5.724 -8.621 1.00 0.00 H new ATOM 0 HG3 LYS A 67 12.239 4.142 -7.886 1.00 0.00 H new ATOM 0 HD2 LYS A 67 9.638 4.209 -7.650 1.00 0.00 H new ATOM 0 HD3 LYS A 67 9.706 5.531 -8.798 1.00 0.00 H new ATOM 0 HE2 LYS A 67 9.355 3.518 -10.065 1.00 0.00 H new ATOM 0 HE3 LYS A 67 11.003 4.034 -10.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 11.767 2.132 -9.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 10.913 2.319 -8.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 10.168 1.573 -9.432 1.00 0.00 H new ATOM 1027 N PRO A 68 11.821 6.023 -3.571 1.00 0.00 N ATOM 1028 CA PRO A 68 12.592 6.338 -2.364 1.00 0.00 C ATOM 1029 C PRO A 68 12.551 5.209 -1.339 1.00 0.00 C ATOM 1030 O PRO A 68 13.569 4.575 -1.058 1.00 0.00 O ATOM 1031 CB PRO A 68 11.895 7.585 -1.814 1.00 0.00 C ATOM 1032 CG PRO A 68 11.267 8.224 -3.004 1.00 0.00 C ATOM 1033 CD PRO A 68 10.927 7.125 -3.963 1.00 0.00 C ATOM 0 HA PRO A 68 13.650 6.485 -2.582 1.00 0.00 H new ATOM 0 HB2 PRO A 68 11.148 7.323 -1.065 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.606 8.257 -1.333 1.00 0.00 H new ATOM 0 HG2 PRO A 68 10.372 8.777 -2.718 1.00 0.00 H new ATOM 0 HG3 PRO A 68 11.950 8.939 -3.463 1.00 0.00 H new ATOM 0 HD2 PRO A 68 9.879 6.836 -3.884 1.00 0.00 H new ATOM 0 HD3 PRO A 68 11.097 7.429 -4.996 1.00 0.00 H new ATOM 1041 N HIS A 69 11.369 4.962 -0.784 1.00 0.00 N ATOM 1042 CA HIS A 69 11.195 3.908 0.209 1.00 0.00 C ATOM 1043 C HIS A 69 11.591 2.551 -0.364 1.00 0.00 C ATOM 1044 O HIS A 69 12.236 1.746 0.308 1.00 0.00 O ATOM 1045 CB HIS A 69 9.746 3.868 0.693 1.00 0.00 C ATOM 1046 CG HIS A 69 9.464 4.811 1.822 1.00 0.00 C ATOM 1047 ND1 HIS A 69 8.224 5.371 2.044 1.00 0.00 N ATOM 1048 CD2 HIS A 69 10.271 5.291 2.797 1.00 0.00 C ATOM 1049 CE1 HIS A 69 8.280 6.156 3.105 1.00 0.00 C ATOM 1050 NE2 HIS A 69 9.512 6.124 3.581 1.00 0.00 N ATOM 0 H HIS A 69 10.517 5.478 -1.005 1.00 0.00 H new ATOM 0 HA HIS A 69 11.846 4.129 1.055 1.00 0.00 H new ATOM 0 HB2 HIS A 69 9.086 4.106 -0.141 1.00 0.00 H new ATOM 0 HB3 HIS A 69 9.506 2.853 1.010 1.00 0.00 H new ATOM 0 HD2 HIS A 69 11.318 5.061 2.933 1.00 0.00 H new ATOM 0 HE1 HIS A 69 7.459 6.726 3.514 1.00 0.00 H new ATOM 0 HE2 HIS A 69 9.845 6.635 4.398 1.00 0.00 H new ATOM 1058 N PHE A 70 11.200 2.304 -1.610 1.00 0.00 N ATOM 1059 CA PHE A 70 11.512 1.043 -2.273 1.00 0.00 C ATOM 1060 C PHE A 70 13.005 0.739 -2.188 1.00 0.00 C ATOM 1061 O PHE A 70 13.418 -0.218 -1.536 1.00 0.00 O ATOM 1062 CB PHE A 70 11.071 1.090 -3.737 1.00 0.00 C ATOM 1063 CG PHE A 70 11.646 -0.019 -4.572 1.00 0.00 C ATOM 1064 CD1 PHE A 70 12.895 0.113 -5.157 1.00 0.00 C ATOM 1065 CD2 PHE A 70 10.937 -1.192 -4.772 1.00 0.00 C ATOM 1066 CE1 PHE A 70 13.427 -0.906 -5.926 1.00 0.00 C ATOM 1067 CE2 PHE A 70 11.463 -2.214 -5.538 1.00 0.00 C ATOM 1068 CZ PHE A 70 12.709 -2.070 -6.117 1.00 0.00 C ATOM 0 H PHE A 70 10.667 2.960 -2.181 1.00 0.00 H new ATOM 0 HA PHE A 70 10.968 0.248 -1.763 1.00 0.00 H new ATOM 0 HB2 PHE A 70 9.983 1.042 -3.782 1.00 0.00 H new ATOM 0 HB3 PHE A 70 11.366 2.048 -4.166 1.00 0.00 H new ATOM 0 HD1 PHE A 70 13.460 1.022 -5.011 1.00 0.00 H new ATOM 0 HD2 PHE A 70 9.961 -1.309 -4.324 1.00 0.00 H new ATOM 0 HE1 PHE A 70 14.402 -0.792 -6.376 1.00 0.00 H new ATOM 0 HE2 PHE A 70 10.901 -3.125 -5.684 1.00 0.00 H new ATOM 0 HZ PHE A 70 13.121 -2.867 -6.718 1.00 0.00 H new ATOM 1078 N ASN A 71 13.808 1.562 -2.855 1.00 0.00 N ATOM 1079 CA ASN A 71 15.256 1.381 -2.856 1.00 0.00 C ATOM 1080 C ASN A 71 15.795 1.297 -1.432 1.00 0.00 C ATOM 1081 O ASN A 71 16.836 0.688 -1.187 1.00 0.00 O ATOM 1082 CB ASN A 71 15.933 2.532 -3.603 1.00 0.00 C ATOM 1083 CG ASN A 71 17.315 2.841 -3.059 1.00 0.00 C ATOM 1084 OD1 ASN A 71 18.317 2.320 -3.549 1.00 0.00 O ATOM 1085 ND2 ASN A 71 17.373 3.691 -2.042 1.00 0.00 N ATOM 0 H ASN A 71 13.482 2.359 -3.401 1.00 0.00 H new ATOM 0 HA ASN A 71 15.480 0.444 -3.365 1.00 0.00 H new ATOM 0 HB2 ASN A 71 16.010 2.280 -4.661 1.00 0.00 H new ATOM 0 HB3 ASN A 71 15.310 3.424 -3.532 1.00 0.00 H new ATOM 0 HD21 ASN A 71 18.275 3.937 -1.634 1.00 0.00 H new ATOM 0 HD22 ASN A 71 16.516 4.098 -1.668 1.00 0.00 H new ATOM 1092 N GLN A 72 15.080 1.914 -0.497 1.00 0.00 N ATOM 1093 CA GLN A 72 15.487 1.909 0.903 1.00 0.00 C ATOM 1094 C GLN A 72 15.259 0.538 1.532 1.00 0.00 C ATOM 1095 O GLN A 72 16.210 -0.169 1.868 1.00 0.00 O ATOM 1096 CB GLN A 72 14.717 2.975 1.684 1.00 0.00 C ATOM 1097 CG GLN A 72 14.976 2.938 3.182 1.00 0.00 C ATOM 1098 CD GLN A 72 14.690 4.265 3.857 1.00 0.00 C ATOM 1099 OE1 GLN A 72 13.939 5.090 3.336 1.00 0.00 O ATOM 1100 NE2 GLN A 72 15.290 4.478 5.022 1.00 0.00 N ATOM 0 H GLN A 72 14.216 2.424 -0.684 1.00 0.00 H new ATOM 0 HA GLN A 72 16.552 2.136 0.946 1.00 0.00 H new ATOM 0 HB2 GLN A 72 14.987 3.959 1.301 1.00 0.00 H new ATOM 0 HB3 GLN A 72 13.650 2.845 1.505 1.00 0.00 H new ATOM 0 HG2 GLN A 72 14.357 2.164 3.635 1.00 0.00 H new ATOM 0 HG3 GLN A 72 16.015 2.660 3.360 1.00 0.00 H new ATOM 0 HE21 GLN A 72 15.905 3.766 5.417 1.00 0.00 H new ATOM 0 HE22 GLN A 72 15.136 5.354 5.522 1.00 0.00 H new ATOM 1109 N LEU A 73 13.993 0.168 1.688 1.00 0.00 N ATOM 1110 CA LEU A 73 13.639 -1.120 2.276 1.00 0.00 C ATOM 1111 C LEU A 73 14.160 -2.271 1.422 1.00 0.00 C ATOM 1112 O LEU A 73 14.462 -3.350 1.933 1.00 0.00 O ATOM 1113 CB LEU A 73 12.122 -1.232 2.432 1.00 0.00 C ATOM 1114 CG LEU A 73 11.425 -0.041 3.092 1.00 0.00 C ATOM 1115 CD1 LEU A 73 9.941 -0.039 2.759 1.00 0.00 C ATOM 1116 CD2 LEU A 73 11.635 -0.068 4.599 1.00 0.00 C ATOM 0 H LEU A 73 13.194 0.741 1.416 1.00 0.00 H new ATOM 0 HA LEU A 73 14.105 -1.182 3.259 1.00 0.00 H new ATOM 0 HB2 LEU A 73 11.685 -1.381 1.444 1.00 0.00 H new ATOM 0 HB3 LEU A 73 11.902 -2.126 3.016 1.00 0.00 H new ATOM 0 HG LEU A 73 11.866 0.876 2.700 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.462 0.815 3.237 1.00 0.00 H new ATOM 0 HD12 LEU A 73 9.811 0.029 1.679 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.485 -0.960 3.122 1.00 0.00 H new ATOM 0 HD21 LEU A 73 11.132 0.787 5.052 1.00 0.00 H new ATOM 0 HD22 LEU A 73 11.222 -0.990 5.007 1.00 0.00 H new ATOM 0 HD23 LEU A 73 12.702 -0.020 4.819 1.00 0.00 H new ATOM 1128 N PHE A 74 14.265 -2.033 0.119 1.00 0.00 N ATOM 1129 CA PHE A 74 14.752 -3.050 -0.807 1.00 0.00 C ATOM 1130 C PHE A 74 16.277 -3.068 -0.842 1.00 0.00 C ATOM 1131 O PHE A 74 16.906 -4.058 -0.468 1.00 0.00 O ATOM 1132 CB PHE A 74 14.201 -2.795 -2.212 1.00 0.00 C ATOM 1133 CG PHE A 74 12.710 -2.950 -2.308 1.00 0.00 C ATOM 1134 CD1 PHE A 74 11.878 -2.366 -1.367 1.00 0.00 C ATOM 1135 CD2 PHE A 74 12.141 -3.678 -3.341 1.00 0.00 C ATOM 1136 CE1 PHE A 74 10.505 -2.506 -1.453 1.00 0.00 C ATOM 1137 CE2 PHE A 74 10.770 -3.821 -3.432 1.00 0.00 C ATOM 1138 CZ PHE A 74 9.951 -3.235 -2.487 1.00 0.00 C ATOM 0 H PHE A 74 14.020 -1.146 -0.320 1.00 0.00 H new ATOM 0 HA PHE A 74 14.403 -4.022 -0.458 1.00 0.00 H new ATOM 0 HB2 PHE A 74 14.474 -1.787 -2.523 1.00 0.00 H new ATOM 0 HB3 PHE A 74 14.676 -3.484 -2.910 1.00 0.00 H new ATOM 0 HD1 PHE A 74 12.307 -1.795 -0.557 1.00 0.00 H new ATOM 0 HD2 PHE A 74 12.776 -4.139 -4.083 1.00 0.00 H new ATOM 0 HE1 PHE A 74 9.867 -2.046 -0.713 1.00 0.00 H new ATOM 0 HE2 PHE A 74 10.339 -4.391 -4.242 1.00 0.00 H new ATOM 0 HZ PHE A 74 8.879 -3.347 -2.556 1.00 0.00 H new