USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 363 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 36 CYS SG : rot 106:sc= -0.142 USER MOD Set 1.2: A 38 HIS : no HD1:sc= 0.727 K(o=-1.9,f=-5.2) USER MOD Set 1.3: A 55 CYS SG : rot 48:sc= 0.82 USER MOD Set 1.4: A 58 CYS SG : rot -50:sc= -3.29! USER MOD Set 2.1: A 18 CYS SG : rot -170:sc= -2.55! USER MOD Set 2.2: A 21 CYS SG : rot -45:sc= 0.986 USER MOD Set 2.3: A 41 HIS : no HD1:sc= -5.03! C(o=-7.9!,f=-17!) USER MOD Set 2.4: A 44 CYS SG : rot 130:sc= -1.31 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 165:sc= -1.39 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0385 K(o=-0.039,f=-0.66) USER MOD Single : A 37 ASN : amide:sc= -2.73! C(o=-2.7!,f=-2.8!) USER MOD Single : A 43 SER OG : rot -18:sc= 0.64 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 52 HIS : no HD1:sc= -0.775 X(o=-0.77,f=-0.42) USER MOD Single : A 54 SER OG : rot 74:sc= 0.492 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 13 2.884 -15.506 0.908 1.00 0.00 N ATOM 144 CA GLY A 13 1.663 -15.426 1.688 1.00 0.00 C ATOM 145 C GLY A 13 1.872 -15.831 3.134 1.00 0.00 C ATOM 146 O GLY A 13 1.076 -16.583 3.696 1.00 0.00 O ATOM 0 HA2 GLY A 13 1.278 -14.407 1.651 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.906 -16.069 1.239 1.00 0.00 H new ATOM 150 N SER A 14 2.946 -15.332 3.738 1.00 0.00 N ATOM 151 CA SER A 14 3.260 -15.651 5.125 1.00 0.00 C ATOM 152 C SER A 14 3.010 -14.447 6.029 1.00 0.00 C ATOM 153 O SER A 14 3.767 -13.477 6.013 1.00 0.00 O ATOM 154 CB SER A 14 4.716 -16.103 5.250 1.00 0.00 C ATOM 155 OG SER A 14 4.964 -16.676 6.522 1.00 0.00 O ATOM 0 H SER A 14 3.613 -14.705 3.288 1.00 0.00 H new ATOM 0 HA SER A 14 2.607 -16.464 5.442 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.943 -16.830 4.470 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.379 -15.252 5.095 1.00 0.00 H new ATOM 0 HG SER A 14 5.901 -16.958 6.577 1.00 0.00 H new ATOM 161 N GLY A 15 1.942 -14.517 6.817 1.00 0.00 N ATOM 162 CA GLY A 15 1.610 -13.428 7.716 1.00 0.00 C ATOM 163 C GLY A 15 1.951 -12.070 7.134 1.00 0.00 C ATOM 164 O GLY A 15 2.505 -11.212 7.822 1.00 0.00 O ATOM 0 H GLY A 15 1.300 -15.309 6.849 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.545 -13.464 7.947 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.145 -13.561 8.656 1.00 0.00 H new ATOM 168 N LEU A 16 1.622 -11.875 5.862 1.00 0.00 N ATOM 169 CA LEU A 16 1.898 -10.612 5.185 1.00 0.00 C ATOM 170 C LEU A 16 0.604 -9.865 4.878 1.00 0.00 C ATOM 171 O LEU A 16 0.629 -8.752 4.354 1.00 0.00 O ATOM 172 CB LEU A 16 2.674 -10.864 3.891 1.00 0.00 C ATOM 173 CG LEU A 16 2.267 -12.104 3.094 1.00 0.00 C ATOM 174 CD1 LEU A 16 0.766 -12.113 2.851 1.00 0.00 C ATOM 175 CD2 LEU A 16 3.024 -12.162 1.775 1.00 0.00 C ATOM 0 H LEU A 16 1.164 -12.575 5.278 1.00 0.00 H new ATOM 0 HA LEU A 16 2.503 -9.996 5.850 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.562 -9.991 3.248 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.733 -10.946 4.136 1.00 0.00 H new ATOM 0 HG LEU A 16 2.525 -12.988 3.677 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.495 -13.003 2.282 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.243 -12.120 3.807 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.483 -11.223 2.289 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.722 -13.051 1.221 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.798 -11.273 1.186 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.095 -12.204 1.972 1.00 0.00 H new ATOM 187 N GLU A 17 -0.525 -10.484 5.211 1.00 0.00 N ATOM 188 CA GLU A 17 -1.828 -9.876 4.971 1.00 0.00 C ATOM 189 C GLU A 17 -1.807 -8.390 5.321 1.00 0.00 C ATOM 190 O GLU A 17 -1.189 -7.981 6.304 1.00 0.00 O ATOM 191 CB GLU A 17 -2.906 -10.589 5.789 1.00 0.00 C ATOM 192 CG GLU A 17 -2.646 -10.571 7.286 1.00 0.00 C ATOM 193 CD GLU A 17 -3.600 -11.464 8.055 1.00 0.00 C ATOM 194 OE1 GLU A 17 -3.376 -12.693 8.076 1.00 0.00 O ATOM 195 OE2 GLU A 17 -4.570 -10.934 8.636 1.00 0.00 O ATOM 0 H GLU A 17 -0.563 -11.405 5.647 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.060 -9.979 3.911 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.870 -10.120 5.591 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.979 -11.624 5.454 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.622 -10.891 7.477 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.735 -9.549 7.654 1.00 0.00 H new ATOM 202 N CYS A 18 -2.487 -7.588 4.509 1.00 0.00 N ATOM 203 CA CYS A 18 -2.548 -6.148 4.729 1.00 0.00 C ATOM 204 C CYS A 18 -3.046 -5.834 6.137 1.00 0.00 C ATOM 205 O CYS A 18 -4.091 -6.316 6.575 1.00 0.00 O ATOM 206 CB CYS A 18 -3.462 -5.490 3.695 1.00 0.00 C ATOM 207 SG CYS A 18 -4.110 -3.864 4.201 1.00 0.00 S ATOM 0 H CYS A 18 -3.004 -7.911 3.692 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.540 -5.747 4.620 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.912 -5.375 2.761 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.301 -6.156 3.491 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.027 -3.482 3.363 1.00 0.00 H new ATOM 212 N PRO A 19 -2.280 -5.007 6.865 1.00 0.00 N ATOM 213 CA PRO A 19 -2.624 -4.609 8.233 1.00 0.00 C ATOM 214 C PRO A 19 -3.837 -3.688 8.282 1.00 0.00 C ATOM 215 O PRO A 19 -4.602 -3.702 9.247 1.00 0.00 O ATOM 216 CB PRO A 19 -1.372 -3.871 8.713 1.00 0.00 C ATOM 217 CG PRO A 19 -0.727 -3.370 7.467 1.00 0.00 C ATOM 218 CD PRO A 19 -1.021 -4.396 6.407 1.00 0.00 C ATOM 0 HA PRO A 19 -2.894 -5.466 8.851 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.629 -3.051 9.383 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.707 -4.536 9.263 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.125 -2.395 7.187 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.347 -3.249 7.605 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.131 -3.938 5.424 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.222 -5.133 6.328 1.00 0.00 H new ATOM 226 N VAL A 20 -4.009 -2.887 7.235 1.00 0.00 N ATOM 227 CA VAL A 20 -5.131 -1.959 7.158 1.00 0.00 C ATOM 228 C VAL A 20 -6.456 -2.680 7.381 1.00 0.00 C ATOM 229 O VAL A 20 -7.278 -2.253 8.193 1.00 0.00 O ATOM 230 CB VAL A 20 -5.173 -1.241 5.796 1.00 0.00 C ATOM 231 CG1 VAL A 20 -6.094 -0.032 5.857 1.00 0.00 C ATOM 232 CG2 VAL A 20 -3.772 -0.833 5.365 1.00 0.00 C ATOM 0 H VAL A 20 -3.385 -2.862 6.428 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.985 -1.220 7.946 1.00 0.00 H new ATOM 0 HB VAL A 20 -5.570 -1.933 5.053 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.111 0.462 4.886 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.102 -0.355 6.117 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.730 0.665 6.612 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.821 -0.327 4.401 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.345 -0.159 6.107 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.145 -1.720 5.278 1.00 0.00 H new ATOM 242 N CYS A 21 -6.657 -3.775 6.656 1.00 0.00 N ATOM 243 CA CYS A 21 -7.882 -4.556 6.774 1.00 0.00 C ATOM 244 C CYS A 21 -7.615 -5.883 7.479 1.00 0.00 C ATOM 245 O CYS A 21 -8.536 -6.532 7.976 1.00 0.00 O ATOM 246 CB CYS A 21 -8.484 -4.812 5.391 1.00 0.00 C ATOM 247 SG CYS A 21 -7.290 -5.434 4.164 1.00 0.00 S ATOM 0 H CYS A 21 -5.987 -4.142 5.980 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.592 -3.984 7.371 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.297 -5.531 5.488 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.921 -3.885 5.019 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.194 -4.739 4.234 1.00 0.00 H new ATOM 252 N LYS A 22 -6.348 -6.282 7.517 1.00 0.00 N ATOM 253 CA LYS A 22 -5.958 -7.530 8.161 1.00 0.00 C ATOM 254 C LYS A 22 -6.607 -8.725 7.471 1.00 0.00 C ATOM 255 O LYS A 22 -7.056 -9.664 8.128 1.00 0.00 O ATOM 256 CB LYS A 22 -6.347 -7.509 9.641 1.00 0.00 C ATOM 257 CG LYS A 22 -5.871 -6.268 10.377 1.00 0.00 C ATOM 258 CD LYS A 22 -4.501 -6.480 10.998 1.00 0.00 C ATOM 259 CE LYS A 22 -4.001 -5.220 11.687 1.00 0.00 C ATOM 260 NZ LYS A 22 -3.014 -5.528 12.759 1.00 0.00 N ATOM 0 H LYS A 22 -5.574 -5.758 7.109 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.876 -7.629 8.078 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.432 -7.577 9.724 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.934 -8.392 10.129 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.832 -5.426 9.686 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.588 -6.008 11.156 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.550 -7.296 11.719 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.793 -6.779 10.226 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.543 -4.561 10.950 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.846 -4.681 12.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.697 -4.643 13.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.459 -6.136 13.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.196 -6.020 12.347 1.00 0.00 H new ATOM 274 N GLU A 23 -6.653 -8.683 6.143 1.00 0.00 N ATOM 275 CA GLU A 23 -7.248 -9.764 5.365 1.00 0.00 C ATOM 276 C GLU A 23 -6.168 -10.637 4.732 1.00 0.00 C ATOM 277 O GLU A 23 -5.787 -11.669 5.285 1.00 0.00 O ATOM 278 CB GLU A 23 -8.162 -9.196 4.277 1.00 0.00 C ATOM 279 CG GLU A 23 -9.397 -8.500 4.823 1.00 0.00 C ATOM 280 CD GLU A 23 -10.577 -9.440 4.975 1.00 0.00 C ATOM 281 OE1 GLU A 23 -10.794 -10.272 4.069 1.00 0.00 O ATOM 282 OE2 GLU A 23 -11.285 -9.342 5.999 1.00 0.00 O ATOM 0 H GLU A 23 -6.286 -7.913 5.584 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.840 -10.381 6.041 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.595 -8.490 3.670 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.473 -10.005 3.617 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.162 -8.058 5.791 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.672 -7.682 4.158 1.00 0.00 H new ATOM 289 N ASP A 24 -5.680 -10.215 3.571 1.00 0.00 N ATOM 290 CA ASP A 24 -4.644 -10.958 2.862 1.00 0.00 C ATOM 291 C ASP A 24 -4.331 -10.306 1.519 1.00 0.00 C ATOM 292 O ASP A 24 -5.031 -9.391 1.083 1.00 0.00 O ATOM 293 CB ASP A 24 -5.080 -12.408 2.650 1.00 0.00 C ATOM 294 CG ASP A 24 -6.555 -12.527 2.321 1.00 0.00 C ATOM 295 OD1 ASP A 24 -6.907 -12.430 1.127 1.00 0.00 O ATOM 296 OD2 ASP A 24 -7.358 -12.718 3.258 1.00 0.00 O ATOM 0 H ASP A 24 -5.985 -9.363 3.101 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.740 -10.945 3.472 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.494 -12.846 1.842 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.864 -12.985 3.549 1.00 0.00 H new ATOM 301 N TYR A 25 -3.275 -10.782 0.868 1.00 0.00 N ATOM 302 CA TYR A 25 -2.867 -10.243 -0.424 1.00 0.00 C ATOM 303 C TYR A 25 -3.344 -11.139 -1.563 1.00 0.00 C ATOM 304 O TYR A 25 -4.069 -12.109 -1.343 1.00 0.00 O ATOM 305 CB TYR A 25 -1.346 -10.094 -0.480 1.00 0.00 C ATOM 306 CG TYR A 25 -0.818 -8.954 0.361 1.00 0.00 C ATOM 307 CD1 TYR A 25 -1.461 -7.722 0.378 1.00 0.00 C ATOM 308 CD2 TYR A 25 0.323 -9.108 1.138 1.00 0.00 C ATOM 309 CE1 TYR A 25 -0.982 -6.677 1.145 1.00 0.00 C ATOM 310 CE2 TYR A 25 0.809 -8.070 1.909 1.00 0.00 C ATOM 311 CZ TYR A 25 0.153 -6.856 1.909 1.00 0.00 C ATOM 312 OH TYR A 25 0.634 -5.819 2.675 1.00 0.00 O ATOM 0 H TYR A 25 -2.686 -11.540 1.214 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.326 -9.261 -0.541 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.886 -11.024 -0.146 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.042 -9.942 -1.516 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.350 -7.579 -0.218 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.840 -10.056 1.139 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.493 -5.726 1.146 1.00 0.00 H new ATOM 0 HE2 TYR A 25 1.697 -8.208 2.508 1.00 0.00 H new ATOM 0 HH TYR A 25 1.280 -6.165 3.326 1.00 0.00 H new ATOM 322 N ALA A 26 -2.930 -10.808 -2.781 1.00 0.00 N ATOM 323 CA ALA A 26 -3.311 -11.583 -3.955 1.00 0.00 C ATOM 324 C ALA A 26 -2.411 -11.259 -5.143 1.00 0.00 C ATOM 325 O ALA A 26 -2.180 -10.092 -5.460 1.00 0.00 O ATOM 326 CB ALA A 26 -4.768 -11.323 -4.309 1.00 0.00 C ATOM 0 H ALA A 26 -2.330 -10.008 -2.981 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.189 -12.640 -3.717 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.039 -11.908 -5.188 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.403 -11.611 -3.471 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.907 -10.263 -4.522 1.00 0.00 H new ATOM 332 N LEU A 27 -1.904 -12.300 -5.795 1.00 0.00 N ATOM 333 CA LEU A 27 -1.028 -12.126 -6.949 1.00 0.00 C ATOM 334 C LEU A 27 -1.475 -10.942 -7.799 1.00 0.00 C ATOM 335 O LEU A 27 -0.665 -10.098 -8.181 1.00 0.00 O ATOM 336 CB LEU A 27 -1.009 -13.400 -7.796 1.00 0.00 C ATOM 337 CG LEU A 27 -0.637 -14.689 -7.063 1.00 0.00 C ATOM 338 CD1 LEU A 27 -0.946 -15.902 -7.926 1.00 0.00 C ATOM 339 CD2 LEU A 27 0.832 -14.673 -6.668 1.00 0.00 C ATOM 0 H LEU A 27 -2.084 -13.272 -5.545 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.021 -11.926 -6.583 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.995 -13.531 -8.241 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.306 -13.256 -8.616 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.236 -14.753 -6.155 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.675 -16.810 -7.388 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.011 -15.922 -8.158 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.374 -15.845 -8.852 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.079 -15.598 -6.147 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.448 -14.584 -7.563 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.023 -13.825 -6.011 1.00 0.00 H new ATOM 351 N GLY A 28 -2.771 -10.885 -8.091 1.00 0.00 N ATOM 352 CA GLY A 28 -3.303 -9.799 -8.893 1.00 0.00 C ATOM 353 C GLY A 28 -3.533 -8.539 -8.082 1.00 0.00 C ATOM 354 O GLY A 28 -3.472 -7.431 -8.616 1.00 0.00 O ATOM 0 H GLY A 28 -3.461 -11.571 -7.787 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.613 -9.582 -9.708 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.243 -10.113 -9.346 1.00 0.00 H new ATOM 358 N GLU A 29 -3.798 -8.707 -6.791 1.00 0.00 N ATOM 359 CA GLU A 29 -4.040 -7.573 -5.907 1.00 0.00 C ATOM 360 C GLU A 29 -2.826 -6.650 -5.862 1.00 0.00 C ATOM 361 O GLU A 29 -1.742 -7.052 -5.438 1.00 0.00 O ATOM 362 CB GLU A 29 -4.376 -8.060 -4.496 1.00 0.00 C ATOM 363 CG GLU A 29 -5.860 -8.299 -4.272 1.00 0.00 C ATOM 364 CD GLU A 29 -6.208 -8.473 -2.806 1.00 0.00 C ATOM 365 OE1 GLU A 29 -5.274 -8.603 -1.987 1.00 0.00 O ATOM 366 OE2 GLU A 29 -7.413 -8.481 -2.479 1.00 0.00 O ATOM 0 H GLU A 29 -3.851 -9.617 -6.334 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.887 -7.012 -6.301 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.834 -8.986 -4.301 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.022 -7.325 -3.773 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.425 -7.460 -4.679 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.168 -9.188 -4.823 1.00 0.00 H new ATOM 373 N SER A 30 -3.015 -5.410 -6.303 1.00 0.00 N ATOM 374 CA SER A 30 -1.935 -4.431 -6.318 1.00 0.00 C ATOM 375 C SER A 30 -1.500 -4.081 -4.899 1.00 0.00 C ATOM 376 O SER A 30 -2.216 -3.396 -4.168 1.00 0.00 O ATOM 377 CB SER A 30 -2.377 -3.164 -7.055 1.00 0.00 C ATOM 378 OG SER A 30 -1.311 -2.237 -7.160 1.00 0.00 O ATOM 0 H SER A 30 -3.906 -5.060 -6.655 1.00 0.00 H new ATOM 0 HA SER A 30 -1.086 -4.871 -6.842 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.735 -3.425 -8.051 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.212 -2.704 -6.526 1.00 0.00 H new ATOM 0 HG SER A 30 -1.619 -1.437 -7.636 1.00 0.00 H new ATOM 384 N VAL A 31 -0.319 -4.556 -4.515 1.00 0.00 N ATOM 385 CA VAL A 31 0.214 -4.294 -3.183 1.00 0.00 C ATOM 386 C VAL A 31 1.304 -3.229 -3.228 1.00 0.00 C ATOM 387 O VAL A 31 2.018 -3.098 -4.222 1.00 0.00 O ATOM 388 CB VAL A 31 0.788 -5.573 -2.547 1.00 0.00 C ATOM 389 CG1 VAL A 31 -0.274 -6.283 -1.721 1.00 0.00 C ATOM 390 CG2 VAL A 31 1.347 -6.497 -3.619 1.00 0.00 C ATOM 0 H VAL A 31 0.287 -5.124 -5.107 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.616 -3.936 -2.574 1.00 0.00 H new ATOM 0 HB VAL A 31 1.604 -5.291 -1.881 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.151 -7.185 -1.280 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.622 -5.620 -0.929 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.113 -6.554 -2.362 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.749 -7.396 -3.151 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.552 -6.773 -4.312 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.141 -5.985 -4.162 1.00 0.00 H new ATOM 400 N ARG A 32 1.427 -2.469 -2.144 1.00 0.00 N ATOM 401 CA ARG A 32 2.429 -1.414 -2.060 1.00 0.00 C ATOM 402 C ARG A 32 3.340 -1.625 -0.854 1.00 0.00 C ATOM 403 O ARG A 32 2.873 -1.932 0.242 1.00 0.00 O ATOM 404 CB ARG A 32 1.753 -0.045 -1.968 1.00 0.00 C ATOM 405 CG ARG A 32 2.561 0.982 -1.192 1.00 0.00 C ATOM 406 CD ARG A 32 2.341 2.387 -1.731 1.00 0.00 C ATOM 407 NE ARG A 32 3.160 3.375 -1.034 1.00 0.00 N ATOM 408 CZ ARG A 32 3.368 4.607 -1.485 1.00 0.00 C ATOM 409 NH1 ARG A 32 2.819 5.000 -2.626 1.00 0.00 N ATOM 410 NH2 ARG A 32 4.125 5.449 -0.793 1.00 0.00 N ATOM 0 H ARG A 32 0.845 -2.565 -1.312 1.00 0.00 H new ATOM 0 HA ARG A 32 3.036 -1.452 -2.964 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.575 0.331 -2.975 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.778 -0.162 -1.494 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.281 0.947 -0.139 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.620 0.731 -1.248 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.575 2.408 -2.795 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.289 2.653 -1.631 1.00 0.00 H new ATOM 0 HE ARG A 32 3.596 3.104 -0.153 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.235 4.356 -3.160 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.980 5.947 -2.970 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.548 5.150 0.086 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.284 6.395 -1.140 1.00 0.00 H new ATOM 424 N GLN A 33 4.642 -1.460 -1.066 1.00 0.00 N ATOM 425 CA GLN A 33 5.618 -1.633 0.003 1.00 0.00 C ATOM 426 C GLN A 33 6.102 -0.284 0.523 1.00 0.00 C ATOM 427 O GLN A 33 6.316 0.651 -0.251 1.00 0.00 O ATOM 428 CB GLN A 33 6.806 -2.459 -0.491 1.00 0.00 C ATOM 429 CG GLN A 33 7.747 -2.897 0.619 1.00 0.00 C ATOM 430 CD GLN A 33 8.366 -4.256 0.358 1.00 0.00 C ATOM 431 OE1 GLN A 33 8.437 -4.709 -0.785 1.00 0.00 O ATOM 432 NE2 GLN A 33 8.820 -4.914 1.418 1.00 0.00 N ATOM 0 H GLN A 33 5.045 -1.207 -1.968 1.00 0.00 H new ATOM 0 HA GLN A 33 5.132 -2.163 0.822 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.433 -3.342 -1.009 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.366 -1.874 -1.221 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.539 -2.157 0.731 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.201 -2.926 1.562 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.741 -4.501 2.347 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.248 -5.833 1.303 1.00 0.00 H new ATOM 441 N LEU A 34 6.273 -0.188 1.837 1.00 0.00 N ATOM 442 CA LEU A 34 6.733 1.048 2.460 1.00 0.00 C ATOM 443 C LEU A 34 8.230 0.991 2.744 1.00 0.00 C ATOM 444 O LEU A 34 8.836 -0.079 2.800 1.00 0.00 O ATOM 445 CB LEU A 34 5.965 1.303 3.759 1.00 0.00 C ATOM 446 CG LEU A 34 4.562 1.890 3.606 1.00 0.00 C ATOM 447 CD1 LEU A 34 4.023 2.345 4.953 1.00 0.00 C ATOM 448 CD2 LEU A 34 4.573 3.046 2.616 1.00 0.00 C ATOM 0 H LEU A 34 6.100 -0.951 2.491 1.00 0.00 H new ATOM 0 HA LEU A 34 6.545 1.868 1.766 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.886 0.361 4.301 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.554 1.979 4.379 1.00 0.00 H new ATOM 0 HG LEU A 34 3.904 1.112 3.219 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.023 2.760 4.824 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.978 1.494 5.633 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.681 3.108 5.370 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.566 3.452 2.519 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.246 3.825 2.974 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.915 2.690 1.644 1.00 0.00 H new ATOM 460 N PRO A 35 8.843 2.170 2.929 1.00 0.00 N ATOM 461 CA PRO A 35 10.277 2.281 3.213 1.00 0.00 C ATOM 462 C PRO A 35 10.634 1.766 4.603 1.00 0.00 C ATOM 463 O PRO A 35 11.777 1.887 5.046 1.00 0.00 O ATOM 464 CB PRO A 35 10.542 3.786 3.116 1.00 0.00 C ATOM 465 CG PRO A 35 9.229 4.422 3.415 1.00 0.00 C ATOM 466 CD PRO A 35 8.183 3.485 2.877 1.00 0.00 C ATOM 0 HA PRO A 35 10.876 1.683 2.526 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.305 4.100 3.828 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.899 4.062 2.124 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.104 4.573 4.487 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.154 5.402 2.944 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.277 3.504 3.483 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.892 3.749 1.860 1.00 0.00 H new ATOM 474 N CYS A 36 9.651 1.189 5.286 1.00 0.00 N ATOM 475 CA CYS A 36 9.861 0.655 6.626 1.00 0.00 C ATOM 476 C CYS A 36 9.747 -0.867 6.629 1.00 0.00 C ATOM 477 O CYS A 36 9.697 -1.494 7.686 1.00 0.00 O ATOM 478 CB CYS A 36 8.847 1.255 7.602 1.00 0.00 C ATOM 479 SG CYS A 36 7.112 1.065 7.081 1.00 0.00 S ATOM 0 H CYS A 36 8.700 1.079 4.933 1.00 0.00 H new ATOM 0 HA CYS A 36 10.867 0.927 6.945 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.976 0.786 8.577 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.063 2.316 7.728 1.00 0.00 H new ATOM 0 HG CYS A 36 6.540 0.148 7.803 1.00 0.00 H new ATOM 484 N ASN A 37 9.708 -1.454 5.437 1.00 0.00 N ATOM 485 CA ASN A 37 9.599 -2.902 5.301 1.00 0.00 C ATOM 486 C ASN A 37 8.183 -3.373 5.616 1.00 0.00 C ATOM 487 O ASN A 37 7.985 -4.464 6.153 1.00 0.00 O ATOM 488 CB ASN A 37 10.599 -3.598 6.228 1.00 0.00 C ATOM 489 CG ASN A 37 11.823 -2.746 6.502 1.00 0.00 C ATOM 490 OD1 ASN A 37 12.425 -2.190 5.583 1.00 0.00 O ATOM 491 ND2 ASN A 37 12.196 -2.639 7.772 1.00 0.00 N ATOM 0 H ASN A 37 9.750 -0.949 4.552 1.00 0.00 H new ATOM 0 HA ASN A 37 9.828 -3.164 4.268 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.109 -3.839 7.171 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.910 -4.542 5.780 1.00 0.00 H new ATOM 0 HD21 ASN A 37 13.012 -2.078 8.018 1.00 0.00 H new ATOM 0 HD22 ASN A 37 11.667 -3.118 8.501 1.00 0.00 H new ATOM 498 N HIS A 38 7.200 -2.545 5.277 1.00 0.00 N ATOM 499 CA HIS A 38 5.801 -2.877 5.522 1.00 0.00 C ATOM 500 C HIS A 38 4.973 -2.713 4.252 1.00 0.00 C ATOM 501 O HIS A 38 4.991 -1.656 3.619 1.00 0.00 O ATOM 502 CB HIS A 38 5.233 -1.995 6.634 1.00 0.00 C ATOM 503 CG HIS A 38 5.697 -2.382 8.004 1.00 0.00 C ATOM 504 ND1 HIS A 38 6.069 -1.462 8.961 1.00 0.00 N ATOM 505 CD2 HIS A 38 5.847 -3.600 8.576 1.00 0.00 C ATOM 506 CE1 HIS A 38 6.429 -2.097 10.062 1.00 0.00 C ATOM 507 NE2 HIS A 38 6.303 -3.395 9.855 1.00 0.00 N ATOM 0 H HIS A 38 7.346 -1.639 4.832 1.00 0.00 H new ATOM 0 HA HIS A 38 5.750 -3.920 5.835 1.00 0.00 H new ATOM 0 HB2 HIS A 38 5.514 -0.959 6.444 1.00 0.00 H new ATOM 0 HB3 HIS A 38 4.144 -2.041 6.602 1.00 0.00 H new ATOM 0 HD2 HIS A 38 5.646 -4.555 8.113 1.00 0.00 H new ATOM 0 HE1 HIS A 38 6.769 -1.633 10.976 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.511 -4.127 10.535 1.00 0.00 H new ATOM 515 N LEU A 39 4.249 -3.764 3.883 1.00 0.00 N ATOM 516 CA LEU A 39 3.415 -3.737 2.687 1.00 0.00 C ATOM 517 C LEU A 39 1.966 -3.417 3.041 1.00 0.00 C ATOM 518 O LEU A 39 1.535 -3.614 4.178 1.00 0.00 O ATOM 519 CB LEU A 39 3.488 -5.080 1.959 1.00 0.00 C ATOM 520 CG LEU A 39 4.708 -5.290 1.061 1.00 0.00 C ATOM 521 CD1 LEU A 39 5.087 -6.762 1.011 1.00 0.00 C ATOM 522 CD2 LEU A 39 4.437 -4.761 -0.340 1.00 0.00 C ATOM 0 H LEU A 39 4.223 -4.646 4.395 1.00 0.00 H new ATOM 0 HA LEU A 39 3.792 -2.953 2.030 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.468 -5.876 2.703 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.590 -5.190 1.351 1.00 0.00 H new ATOM 0 HG LEU A 39 5.545 -4.734 1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.957 -6.892 0.367 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.324 -7.111 2.016 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.252 -7.339 0.614 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.316 -4.919 -0.965 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.586 -5.289 -0.770 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.214 -3.695 -0.290 1.00 0.00 H new ATOM 534 N PHE A 40 1.218 -2.923 2.060 1.00 0.00 N ATOM 535 CA PHE A 40 -0.184 -2.576 2.268 1.00 0.00 C ATOM 536 C PHE A 40 -0.937 -2.539 0.941 1.00 0.00 C ATOM 537 O PHE A 40 -0.389 -2.136 -0.086 1.00 0.00 O ATOM 538 CB PHE A 40 -0.297 -1.222 2.970 1.00 0.00 C ATOM 539 CG PHE A 40 0.549 -1.115 4.206 1.00 0.00 C ATOM 540 CD1 PHE A 40 1.921 -0.946 4.111 1.00 0.00 C ATOM 541 CD2 PHE A 40 -0.028 -1.182 5.464 1.00 0.00 C ATOM 542 CE1 PHE A 40 2.702 -0.848 5.247 1.00 0.00 C ATOM 543 CE2 PHE A 40 0.748 -1.085 6.604 1.00 0.00 C ATOM 544 CZ PHE A 40 2.114 -0.916 6.495 1.00 0.00 C ATOM 0 H PHE A 40 1.559 -2.754 1.114 1.00 0.00 H new ATOM 0 HA PHE A 40 -0.633 -3.343 2.899 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -0.009 -0.435 2.273 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.339 -1.046 3.236 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.386 -0.890 3.138 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.096 -1.312 5.555 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.771 -0.718 5.159 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.286 -1.141 7.579 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.722 -0.837 7.384 1.00 0.00 H new ATOM 554 N HIS A 41 -2.196 -2.963 0.971 1.00 0.00 N ATOM 555 CA HIS A 41 -3.026 -2.978 -0.229 1.00 0.00 C ATOM 556 C HIS A 41 -2.999 -1.621 -0.926 1.00 0.00 C ATOM 557 O HIS A 41 -3.126 -0.579 -0.282 1.00 0.00 O ATOM 558 CB HIS A 41 -4.465 -3.354 0.125 1.00 0.00 C ATOM 559 CG HIS A 41 -4.652 -4.813 0.404 1.00 0.00 C ATOM 560 ND1 HIS A 41 -5.367 -5.288 1.483 1.00 0.00 N ATOM 561 CD2 HIS A 41 -4.213 -5.906 -0.265 1.00 0.00 C ATOM 562 CE1 HIS A 41 -5.359 -6.609 1.467 1.00 0.00 C ATOM 563 NE2 HIS A 41 -4.666 -7.009 0.416 1.00 0.00 N ATOM 0 H HIS A 41 -2.664 -3.301 1.812 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.621 -3.725 -0.911 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.776 -2.783 0.999 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.120 -3.063 -0.696 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -3.618 -5.909 -1.166 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -5.838 -7.252 2.190 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -4.495 -7.980 0.153 1.00 0.00 H new ATOM 571 N ASP A 42 -2.832 -1.642 -2.244 1.00 0.00 N ATOM 572 CA ASP A 42 -2.788 -0.413 -3.028 1.00 0.00 C ATOM 573 C ASP A 42 -4.095 0.363 -2.895 1.00 0.00 C ATOM 574 O ASP A 42 -4.207 1.495 -3.366 1.00 0.00 O ATOM 575 CB ASP A 42 -2.516 -0.731 -4.499 1.00 0.00 C ATOM 576 CG ASP A 42 -2.508 0.511 -5.368 1.00 0.00 C ATOM 577 OD1 ASP A 42 -3.601 0.957 -5.777 1.00 0.00 O ATOM 578 OD2 ASP A 42 -1.409 1.039 -5.638 1.00 0.00 O ATOM 0 H ASP A 42 -2.725 -2.496 -2.792 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.978 0.206 -2.643 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.555 -1.238 -4.586 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.276 -1.422 -4.865 1.00 0.00 H new ATOM 583 N SER A 43 -5.081 -0.254 -2.252 1.00 0.00 N ATOM 584 CA SER A 43 -6.382 0.377 -2.062 1.00 0.00 C ATOM 585 C SER A 43 -6.621 0.695 -0.589 1.00 0.00 C ATOM 586 O SER A 43 -7.641 1.282 -0.226 1.00 0.00 O ATOM 587 CB SER A 43 -7.495 -0.532 -2.587 1.00 0.00 C ATOM 588 OG SER A 43 -8.772 0.026 -2.331 1.00 0.00 O ATOM 0 H SER A 43 -5.004 -1.190 -1.854 1.00 0.00 H new ATOM 0 HA SER A 43 -6.391 1.311 -2.624 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.369 -0.684 -3.659 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.422 -1.512 -2.115 1.00 0.00 H new ATOM 0 HG SER A 43 -8.696 0.711 -1.634 1.00 0.00 H new ATOM 594 N CYS A 44 -5.673 0.304 0.256 1.00 0.00 N ATOM 595 CA CYS A 44 -5.779 0.545 1.690 1.00 0.00 C ATOM 596 C CYS A 44 -4.759 1.586 2.142 1.00 0.00 C ATOM 597 O CYS A 44 -5.007 2.347 3.078 1.00 0.00 O ATOM 598 CB CYS A 44 -5.572 -0.758 2.464 1.00 0.00 C ATOM 599 SG CYS A 44 -6.897 -1.985 2.222 1.00 0.00 S ATOM 0 H CYS A 44 -4.822 -0.182 -0.028 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.779 0.927 1.897 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.622 -1.200 2.163 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.494 -0.528 3.527 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.373 -3.135 1.919 1.00 0.00 H new ATOM 604 N ILE A 45 -3.612 1.613 1.472 1.00 0.00 N ATOM 605 CA ILE A 45 -2.556 2.561 1.804 1.00 0.00 C ATOM 606 C ILE A 45 -2.728 3.867 1.037 1.00 0.00 C ATOM 607 O ILE A 45 -2.621 4.953 1.607 1.00 0.00 O ATOM 608 CB ILE A 45 -1.162 1.980 1.500 1.00 0.00 C ATOM 609 CG1 ILE A 45 -0.124 2.555 2.467 1.00 0.00 C ATOM 610 CG2 ILE A 45 -0.770 2.270 0.059 1.00 0.00 C ATOM 611 CD1 ILE A 45 -0.477 2.351 3.923 1.00 0.00 C ATOM 0 H ILE A 45 -3.390 0.989 0.696 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.634 2.758 2.873 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.197 0.899 1.635 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.842 2.092 2.267 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -0.012 3.622 2.275 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.217 1.853 -0.140 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.498 1.817 -0.614 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.748 3.348 -0.102 1.00 0.00 H new ATOM 0 HD11 ILE A 45 0.303 2.783 4.550 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -1.428 2.838 4.139 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.560 1.284 4.131 1.00 0.00 H new ATOM 623 N VAL A 46 -2.997 3.754 -0.260 1.00 0.00 N ATOM 624 CA VAL A 46 -3.187 4.926 -1.106 1.00 0.00 C ATOM 625 C VAL A 46 -4.041 5.977 -0.405 1.00 0.00 C ATOM 626 O VAL A 46 -3.629 7.121 -0.215 1.00 0.00 O ATOM 627 CB VAL A 46 -3.850 4.551 -2.444 1.00 0.00 C ATOM 628 CG1 VAL A 46 -4.745 5.680 -2.933 1.00 0.00 C ATOM 629 CG2 VAL A 46 -2.794 4.208 -3.485 1.00 0.00 C ATOM 0 H VAL A 46 -3.088 2.863 -0.747 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.197 5.338 -1.303 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.472 3.670 -2.286 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -5.204 5.396 -3.880 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.524 5.873 -2.195 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.149 6.581 -3.075 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.281 3.945 -4.424 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.144 5.069 -3.641 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.200 3.364 -3.136 1.00 0.00 H new ATOM 639 N PRO A 47 -5.261 5.582 -0.012 1.00 0.00 N ATOM 640 CA PRO A 47 -6.199 6.474 0.675 1.00 0.00 C ATOM 641 C PRO A 47 -5.745 6.814 2.091 1.00 0.00 C ATOM 642 O PRO A 47 -6.313 7.691 2.741 1.00 0.00 O ATOM 643 CB PRO A 47 -7.498 5.665 0.710 1.00 0.00 C ATOM 644 CG PRO A 47 -7.060 4.243 0.641 1.00 0.00 C ATOM 645 CD PRO A 47 -5.818 4.232 -0.207 1.00 0.00 C ATOM 0 HA PRO A 47 -6.293 7.435 0.168 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.063 5.862 1.621 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.146 5.921 -0.128 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.856 3.849 1.637 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.837 3.616 0.203 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.120 3.459 0.113 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.048 4.040 -1.255 1.00 0.00 H new ATOM 653 N TRP A 48 -4.718 6.115 2.561 1.00 0.00 N ATOM 654 CA TRP A 48 -4.188 6.344 3.901 1.00 0.00 C ATOM 655 C TRP A 48 -3.104 7.416 3.881 1.00 0.00 C ATOM 656 O TRP A 48 -3.226 8.448 4.543 1.00 0.00 O ATOM 657 CB TRP A 48 -3.626 5.043 4.478 1.00 0.00 C ATOM 658 CG TRP A 48 -2.980 5.219 5.819 1.00 0.00 C ATOM 659 CD1 TRP A 48 -1.646 5.364 6.073 1.00 0.00 C ATOM 660 CD2 TRP A 48 -3.640 5.266 7.088 1.00 0.00 C ATOM 661 NE1 TRP A 48 -1.437 5.498 7.425 1.00 0.00 N ATOM 662 CE2 TRP A 48 -2.645 5.442 8.069 1.00 0.00 C ATOM 663 CE3 TRP A 48 -4.975 5.178 7.492 1.00 0.00 C ATOM 664 CZ2 TRP A 48 -2.945 5.531 9.426 1.00 0.00 C ATOM 665 CZ3 TRP A 48 -5.271 5.266 8.839 1.00 0.00 C ATOM 666 CH2 TRP A 48 -4.260 5.441 9.793 1.00 0.00 C ATOM 0 H TRP A 48 -4.236 5.386 2.035 1.00 0.00 H new ATOM 0 HA TRP A 48 -5.005 6.691 4.534 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.432 4.314 4.564 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.896 4.631 3.782 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.870 5.372 5.322 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -0.530 5.619 7.876 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -5.762 5.044 6.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -2.167 5.666 10.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -6.299 5.199 9.162 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -4.524 5.506 10.838 1.00 0.00 H new ATOM 677 N LEU A 49 -2.045 7.167 3.119 1.00 0.00 N ATOM 678 CA LEU A 49 -0.939 8.112 3.014 1.00 0.00 C ATOM 679 C LEU A 49 -1.439 9.490 2.590 1.00 0.00 C ATOM 680 O LEU A 49 -0.899 10.512 3.011 1.00 0.00 O ATOM 681 CB LEU A 49 0.099 7.603 2.011 1.00 0.00 C ATOM 682 CG LEU A 49 0.457 6.120 2.110 1.00 0.00 C ATOM 683 CD1 LEU A 49 1.498 5.751 1.065 1.00 0.00 C ATOM 684 CD2 LEU A 49 0.958 5.784 3.507 1.00 0.00 C ATOM 0 H LEU A 49 -1.929 6.319 2.565 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.474 8.200 3.996 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.270 7.801 1.005 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.012 8.186 2.136 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.443 5.535 1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.740 4.692 1.151 1.00 0.00 H new ATOM 0 HD12 LEU A 49 1.102 5.953 0.070 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.399 6.343 1.224 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.208 4.724 3.559 1.00 0.00 H new ATOM 0 HD22 LEU A 49 1.845 6.377 3.728 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.180 6.009 4.236 1.00 0.00 H new ATOM 696 N GLU A 50 -2.474 9.508 1.757 1.00 0.00 N ATOM 697 CA GLU A 50 -3.047 10.760 1.278 1.00 0.00 C ATOM 698 C GLU A 50 -3.755 11.501 2.409 1.00 0.00 C ATOM 699 O GLU A 50 -4.280 12.597 2.213 1.00 0.00 O ATOM 700 CB GLU A 50 -4.029 10.494 0.135 1.00 0.00 C ATOM 701 CG GLU A 50 -3.351 10.180 -1.188 1.00 0.00 C ATOM 702 CD GLU A 50 -2.005 9.505 -1.009 1.00 0.00 C ATOM 703 OE1 GLU A 50 -1.069 10.169 -0.518 1.00 0.00 O ATOM 704 OE2 GLU A 50 -1.890 8.312 -1.360 1.00 0.00 O ATOM 0 H GLU A 50 -2.933 8.670 1.400 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.233 11.385 0.910 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.676 9.661 0.409 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.670 11.366 0.007 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -4.000 9.536 -1.781 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -3.218 11.103 -1.752 1.00 0.00 H new ATOM 711 N GLN A 51 -3.765 10.895 3.591 1.00 0.00 N ATOM 712 CA GLN A 51 -4.409 11.497 4.753 1.00 0.00 C ATOM 713 C GLN A 51 -3.426 11.633 5.911 1.00 0.00 C ATOM 714 O GLN A 51 -3.439 12.628 6.636 1.00 0.00 O ATOM 715 CB GLN A 51 -5.613 10.658 5.186 1.00 0.00 C ATOM 716 CG GLN A 51 -6.890 10.991 4.432 1.00 0.00 C ATOM 717 CD GLN A 51 -7.706 12.071 5.114 1.00 0.00 C ATOM 718 OE1 GLN A 51 -7.336 13.246 5.102 1.00 0.00 O ATOM 719 NE2 GLN A 51 -8.824 11.679 5.713 1.00 0.00 N ATOM 0 H GLN A 51 -3.335 9.988 3.770 1.00 0.00 H new ATOM 0 HA GLN A 51 -4.751 12.493 4.472 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.381 9.603 5.042 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.782 10.804 6.253 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.637 11.315 3.422 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -7.496 10.090 4.335 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -9.092 10.695 5.698 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -9.415 12.362 6.188 1.00 0.00 H new ATOM 728 N HIS A 52 -2.575 10.626 6.080 1.00 0.00 N ATOM 729 CA HIS A 52 -1.584 10.634 7.150 1.00 0.00 C ATOM 730 C HIS A 52 -0.169 10.657 6.581 1.00 0.00 C ATOM 731 O HIS A 52 0.769 11.104 7.241 1.00 0.00 O ATOM 732 CB HIS A 52 -1.765 9.411 8.050 1.00 0.00 C ATOM 733 CG HIS A 52 -3.197 9.101 8.358 1.00 0.00 C ATOM 734 ND1 HIS A 52 -3.774 9.351 9.585 1.00 0.00 N ATOM 735 CD2 HIS A 52 -4.170 8.558 7.590 1.00 0.00 C ATOM 736 CE1 HIS A 52 -5.040 8.975 9.559 1.00 0.00 C ATOM 737 NE2 HIS A 52 -5.306 8.491 8.359 1.00 0.00 N ATOM 0 H HIS A 52 -2.552 9.794 5.490 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.732 11.537 7.742 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.310 8.545 7.569 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.228 9.575 8.984 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.072 8.237 6.563 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.739 9.050 10.379 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -6.208 8.127 8.053 1.00 0.00 H new ATOM 745 N ASP A 53 -0.023 10.172 5.353 1.00 0.00 N ATOM 746 CA ASP A 53 1.278 10.137 4.694 1.00 0.00 C ATOM 747 C ASP A 53 2.306 9.414 5.559 1.00 0.00 C ATOM 748 O ASP A 53 3.472 9.805 5.613 1.00 0.00 O ATOM 749 CB ASP A 53 1.758 11.557 4.390 1.00 0.00 C ATOM 750 CG ASP A 53 2.647 11.617 3.163 1.00 0.00 C ATOM 751 OD1 ASP A 53 2.107 11.765 2.047 1.00 0.00 O ATOM 752 OD2 ASP A 53 3.882 11.516 3.320 1.00 0.00 O ATOM 0 H ASP A 53 -0.789 9.798 4.793 1.00 0.00 H new ATOM 0 HA ASP A 53 1.169 9.590 3.757 1.00 0.00 H new ATOM 0 HB2 ASP A 53 0.894 12.205 4.242 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.304 11.945 5.250 1.00 0.00 H new ATOM 757 N SER A 54 1.865 8.357 6.235 1.00 0.00 N ATOM 758 CA SER A 54 2.745 7.582 7.101 1.00 0.00 C ATOM 759 C SER A 54 2.287 6.129 7.181 1.00 0.00 C ATOM 760 O SER A 54 1.247 5.763 6.633 1.00 0.00 O ATOM 761 CB SER A 54 2.783 8.194 8.503 1.00 0.00 C ATOM 762 OG SER A 54 2.962 9.598 8.442 1.00 0.00 O ATOM 0 H SER A 54 0.904 8.018 6.199 1.00 0.00 H new ATOM 0 HA SER A 54 3.748 7.606 6.674 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.856 7.965 9.028 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.594 7.746 9.077 1.00 0.00 H new ATOM 0 HG SER A 54 2.130 10.021 8.143 1.00 0.00 H new ATOM 768 N CYS A 55 3.073 5.305 7.866 1.00 0.00 N ATOM 769 CA CYS A 55 2.751 3.891 8.017 1.00 0.00 C ATOM 770 C CYS A 55 1.727 3.683 9.129 1.00 0.00 C ATOM 771 O CYS A 55 1.940 4.058 10.282 1.00 0.00 O ATOM 772 CB CYS A 55 4.018 3.088 8.319 1.00 0.00 C ATOM 773 SG CYS A 55 3.750 1.289 8.422 1.00 0.00 S ATOM 0 H CYS A 55 3.937 5.592 8.325 1.00 0.00 H new ATOM 0 HA CYS A 55 2.320 3.539 7.080 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.757 3.291 7.544 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.440 3.436 9.262 1.00 0.00 H new ATOM 0 HG CYS A 55 3.049 0.895 7.400 1.00 0.00 H new ATOM 778 N PRO A 56 0.587 3.069 8.777 1.00 0.00 N ATOM 779 CA PRO A 56 -0.492 2.796 9.730 1.00 0.00 C ATOM 780 C PRO A 56 -0.113 1.722 10.743 1.00 0.00 C ATOM 781 O PRO A 56 -0.938 1.300 11.554 1.00 0.00 O ATOM 782 CB PRO A 56 -1.638 2.310 8.838 1.00 0.00 C ATOM 783 CG PRO A 56 -0.968 1.759 7.627 1.00 0.00 C ATOM 784 CD PRO A 56 0.265 2.595 7.420 1.00 0.00 C ATOM 0 HA PRO A 56 -0.741 3.674 10.327 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.235 1.549 9.340 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -2.313 3.126 8.580 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.709 0.710 7.768 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.625 1.812 6.759 1.00 0.00 H new ATOM 0 HD2 PRO A 56 1.080 2.010 6.995 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.078 3.425 6.738 1.00 0.00 H new ATOM 792 N VAL A 57 1.141 1.283 10.692 1.00 0.00 N ATOM 793 CA VAL A 57 1.630 0.258 11.607 1.00 0.00 C ATOM 794 C VAL A 57 2.711 0.814 12.527 1.00 0.00 C ATOM 795 O VAL A 57 2.582 0.772 13.751 1.00 0.00 O ATOM 796 CB VAL A 57 2.195 -0.953 10.843 1.00 0.00 C ATOM 797 CG1 VAL A 57 2.786 -1.967 11.811 1.00 0.00 C ATOM 798 CG2 VAL A 57 1.115 -1.591 9.982 1.00 0.00 C ATOM 0 H VAL A 57 1.836 1.621 10.027 1.00 0.00 H new ATOM 0 HA VAL A 57 0.778 -0.065 12.205 1.00 0.00 H new ATOM 0 HB VAL A 57 2.993 -0.606 10.186 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.180 -2.816 11.253 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.591 -1.501 12.380 1.00 0.00 H new ATOM 0 HG13 VAL A 57 2.011 -2.311 12.495 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.532 -2.445 9.449 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.294 -1.925 10.616 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.744 -0.861 9.263 1.00 0.00 H new ATOM 808 N CYS A 58 3.777 1.337 11.931 1.00 0.00 N ATOM 809 CA CYS A 58 4.882 1.902 12.696 1.00 0.00 C ATOM 810 C CYS A 58 4.911 3.422 12.566 1.00 0.00 C ATOM 811 O CYS A 58 5.581 4.108 13.338 1.00 0.00 O ATOM 812 CB CYS A 58 6.212 1.313 12.222 1.00 0.00 C ATOM 813 SG CYS A 58 6.683 1.804 10.532 1.00 0.00 S ATOM 0 H CYS A 58 3.899 1.381 10.919 1.00 0.00 H new ATOM 0 HA CYS A 58 4.733 1.647 13.745 1.00 0.00 H new ATOM 0 HB2 CYS A 58 6.999 1.620 12.911 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.153 0.226 12.270 1.00 0.00 H new ATOM 0 HG CYS A 58 5.684 1.599 9.726 1.00 0.00 H new ATOM 818 N ARG A 59 4.181 3.941 11.584 1.00 0.00 N ATOM 819 CA ARG A 59 4.124 5.379 11.352 1.00 0.00 C ATOM 820 C ARG A 59 5.498 5.924 10.974 1.00 0.00 C ATOM 821 O ARG A 59 5.840 7.060 11.302 1.00 0.00 O ATOM 822 CB ARG A 59 3.605 6.098 12.599 1.00 0.00 C ATOM 823 CG ARG A 59 2.299 5.529 13.130 1.00 0.00 C ATOM 824 CD ARG A 59 1.100 6.097 12.387 1.00 0.00 C ATOM 825 NE ARG A 59 -0.063 6.246 13.258 1.00 0.00 N ATOM 826 CZ ARG A 59 -1.074 7.068 12.999 1.00 0.00 C ATOM 827 NH1 ARG A 59 -1.064 7.810 11.901 1.00 0.00 N ATOM 828 NH2 ARG A 59 -2.097 7.149 13.841 1.00 0.00 N ATOM 0 H ARG A 59 3.621 3.387 10.936 1.00 0.00 H new ATOM 0 HA ARG A 59 3.439 5.561 10.524 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.361 6.042 13.382 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.464 7.154 12.367 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.308 4.443 13.033 1.00 0.00 H new ATOM 0 HG3 ARG A 59 2.209 5.753 14.193 1.00 0.00 H new ATOM 0 HD2 ARG A 59 1.362 7.066 11.963 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.847 5.442 11.553 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.101 5.689 14.111 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.279 7.751 11.253 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -1.841 8.440 11.704 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -2.107 6.580 14.687 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -2.873 7.780 13.642 1.00 0.00 H new ATOM 842 N LYS A 60 6.283 5.105 10.282 1.00 0.00 N ATOM 843 CA LYS A 60 7.620 5.503 9.857 1.00 0.00 C ATOM 844 C LYS A 60 7.561 6.725 8.946 1.00 0.00 C ATOM 845 O LYS A 60 7.044 6.655 7.831 1.00 0.00 O ATOM 846 CB LYS A 60 8.313 4.346 9.133 1.00 0.00 C ATOM 847 CG LYS A 60 9.133 3.457 10.051 1.00 0.00 C ATOM 848 CD LYS A 60 10.589 3.887 10.091 1.00 0.00 C ATOM 849 CE LYS A 60 11.240 3.778 8.721 1.00 0.00 C ATOM 850 NZ LYS A 60 12.726 3.745 8.814 1.00 0.00 N ATOM 0 H LYS A 60 6.016 4.161 10.003 1.00 0.00 H new ATOM 0 HA LYS A 60 8.194 5.763 10.746 1.00 0.00 H new ATOM 0 HB2 LYS A 60 7.559 3.739 8.632 1.00 0.00 H new ATOM 0 HB3 LYS A 60 8.963 4.751 8.358 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.716 3.489 11.057 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.067 2.423 9.711 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.656 4.915 10.446 1.00 0.00 H new ATOM 0 HD3 LYS A 60 11.133 3.267 10.804 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.887 2.875 8.222 1.00 0.00 H new ATOM 0 HE3 LYS A 60 10.933 4.623 8.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 13.132 3.670 7.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 13.065 4.618 9.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 13.020 2.924 9.381 1.00 0.00 H new ATOM 864 N SER A 61 8.094 7.843 9.428 1.00 0.00 N ATOM 865 CA SER A 61 8.099 9.081 8.658 1.00 0.00 C ATOM 866 C SER A 61 8.514 8.820 7.213 1.00 0.00 C ATOM 867 O SER A 61 9.674 8.512 6.934 1.00 0.00 O ATOM 868 CB SER A 61 9.045 10.100 9.296 1.00 0.00 C ATOM 869 OG SER A 61 8.621 11.426 9.031 1.00 0.00 O ATOM 0 H SER A 61 8.528 7.917 10.348 1.00 0.00 H new ATOM 0 HA SER A 61 7.087 9.485 8.660 1.00 0.00 H new ATOM 0 HB2 SER A 61 9.087 9.937 10.373 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.054 9.954 8.912 1.00 0.00 H new ATOM 0 HG SER A 61 9.241 12.058 9.451 1.00 0.00 H new ATOM 875 N LEU A 62 7.560 8.946 6.298 1.00 0.00 N ATOM 876 CA LEU A 62 7.824 8.724 4.881 1.00 0.00 C ATOM 877 C LEU A 62 8.241 10.021 4.195 1.00 0.00 C ATOM 878 O LEU A 62 7.858 10.285 3.055 1.00 0.00 O ATOM 879 CB LEU A 62 6.585 8.147 4.194 1.00 0.00 C ATOM 880 CG LEU A 62 5.866 7.023 4.942 1.00 0.00 C ATOM 881 CD1 LEU A 62 4.518 6.733 4.300 1.00 0.00 C ATOM 882 CD2 LEU A 62 6.725 5.768 4.973 1.00 0.00 C ATOM 0 H LEU A 62 6.596 9.201 6.512 1.00 0.00 H new ATOM 0 HA LEU A 62 8.643 8.010 4.798 1.00 0.00 H new ATOM 0 HB2 LEU A 62 5.876 8.958 4.028 1.00 0.00 H new ATOM 0 HB3 LEU A 62 6.879 7.774 3.213 1.00 0.00 H new ATOM 0 HG LEU A 62 5.695 7.347 5.969 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.020 5.931 4.845 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.900 7.630 4.331 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.666 6.430 3.264 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.197 4.979 5.509 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.928 5.441 3.953 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.666 5.984 5.479 1.00 0.00 H new