USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 327 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 12 CYS SG : rot -96:sc= -0.0637 USER MOD Set 1.2: A 15 CYS SG : rot 180:sc= 0.431 USER MOD Set 1.3: A 32 HIS :FLIP no HE2:sc= -0.141 X(o=-3.1,f=-2.6) USER MOD Set 1.4: A 34 HIS :FLIP no HE2:sc= -0.494 F(o=-3.9,f=-2.6) USER MOD Set 1.5: A 35 CYS SG : rot -156:sc= -2.3! USER MOD Set 2.1: A 24 CYS SG : rot 140:sc= 4.95 USER MOD Set 2.2: A 26 THR OG1 : rot 87:sc= 0.464 USER MOD Set 2.3: A 27 CYS SG : rot -42:sc= 2.14 USER MOD Set 2.4: A 29 SER OG : rot 118:sc= 0.968 USER MOD Set 2.5: A 50 CYS SG : rot -141:sc= 0.971! USER MOD Set 2.6: A 53 CYS SG : rot 67:sc= -1.25 USER MOD Single : A 8 HIS : no HD1:sc= -3.82! C(o=-3.8!,f=-5.4!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0.155 USER MOD Single : A 30 SER OG : rot -177:sc= 0.575 USER MOD Single : A 31 TYR OH : rot 30:sc= 0.966 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.0024) USER MOD ----------------------------------------------------------------- ATOM 90 N HIS A 8 -9.145 5.855 4.369 1.00 0.00 N ATOM 91 CA HIS A 8 -7.804 5.815 4.942 1.00 0.00 C ATOM 92 C HIS A 8 -7.168 7.207 4.912 1.00 0.00 C ATOM 93 O HIS A 8 -7.708 8.158 5.482 1.00 0.00 O ATOM 94 CB HIS A 8 -6.921 4.805 4.193 1.00 0.00 C ATOM 95 CG HIS A 8 -7.137 3.376 4.591 1.00 0.00 C ATOM 96 ND1 HIS A 8 -8.367 2.909 4.993 1.00 0.00 N ATOM 97 CD2 HIS A 8 -6.249 2.355 4.615 1.00 0.00 C ATOM 98 CE1 HIS A 8 -8.198 1.621 5.247 1.00 0.00 C ATOM 99 NE2 HIS A 8 -6.931 1.245 5.033 1.00 0.00 N ATOM 0 HA HIS A 8 -7.886 5.493 5.980 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -7.106 4.903 3.123 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.875 5.062 4.361 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.202 2.407 4.354 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -8.982 0.958 5.584 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.547 0.308 5.158 1.00 0.00 H new ATOM 107 N MET A 9 -6.040 7.334 4.227 1.00 0.00 N ATOM 108 CA MET A 9 -5.371 8.619 4.097 1.00 0.00 C ATOM 109 C MET A 9 -5.642 9.245 2.736 1.00 0.00 C ATOM 110 O MET A 9 -5.889 8.547 1.753 1.00 0.00 O ATOM 111 CB MET A 9 -3.867 8.462 4.304 1.00 0.00 C ATOM 112 CG MET A 9 -3.424 8.649 5.742 1.00 0.00 C ATOM 113 SD MET A 9 -2.695 7.156 6.436 1.00 0.00 S ATOM 114 CE MET A 9 -3.268 7.270 8.129 1.00 0.00 C ATOM 0 H MET A 9 -5.570 6.563 3.753 1.00 0.00 H new ATOM 0 HA MET A 9 -5.770 9.280 4.866 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.565 7.471 3.967 1.00 0.00 H new ATOM 0 HB3 MET A 9 -3.346 9.185 3.676 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.699 9.461 5.793 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.280 8.947 6.347 1.00 0.00 H new ATOM 0 HE1 MET A 9 -2.900 6.415 8.696 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.895 8.190 8.578 1.00 0.00 H new ATOM 0 HE3 MET A 9 -4.358 7.274 8.145 1.00 0.00 H new ATOM 124 N GLU A 10 -5.563 10.566 2.686 1.00 0.00 N ATOM 125 CA GLU A 10 -5.733 11.311 1.447 1.00 0.00 C ATOM 126 C GLU A 10 -4.415 11.343 0.686 1.00 0.00 C ATOM 127 O GLU A 10 -4.377 11.540 -0.528 1.00 0.00 O ATOM 128 CB GLU A 10 -6.201 12.739 1.741 1.00 0.00 C ATOM 129 CG GLU A 10 -7.141 12.839 2.933 1.00 0.00 C ATOM 130 CD GLU A 10 -6.413 13.094 4.240 1.00 0.00 C ATOM 131 OE1 GLU A 10 -5.842 12.137 4.807 1.00 0.00 O ATOM 132 OE2 GLU A 10 -6.425 14.246 4.717 1.00 0.00 O ATOM 0 H GLU A 10 -5.380 11.151 3.501 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.491 10.817 0.839 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.329 13.368 1.923 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.703 13.137 0.859 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.856 13.643 2.759 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.714 11.915 3.016 1.00 0.00 H new ATOM 139 N PHE A 11 -3.346 11.059 1.410 1.00 0.00 N ATOM 140 CA PHE A 11 -2.021 10.957 0.832 1.00 0.00 C ATOM 141 C PHE A 11 -1.307 9.779 1.465 1.00 0.00 C ATOM 142 O PHE A 11 -1.589 9.425 2.605 1.00 0.00 O ATOM 143 CB PHE A 11 -1.218 12.241 1.080 1.00 0.00 C ATOM 144 CG PHE A 11 -1.017 12.552 2.540 1.00 0.00 C ATOM 145 CD1 PHE A 11 -2.048 13.085 3.301 1.00 0.00 C ATOM 146 CD2 PHE A 11 0.199 12.300 3.152 1.00 0.00 C ATOM 147 CE1 PHE A 11 -1.867 13.359 4.642 1.00 0.00 C ATOM 148 CE2 PHE A 11 0.385 12.572 4.493 1.00 0.00 C ATOM 149 CZ PHE A 11 -0.650 13.103 5.238 1.00 0.00 C ATOM 0 H PHE A 11 -3.374 10.893 2.416 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.109 10.814 -0.245 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.244 12.150 0.599 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.731 13.078 0.606 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.003 13.288 2.839 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.012 11.886 2.574 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.677 13.773 5.223 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.338 12.370 4.959 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.506 13.318 6.287 1.00 0.00 H new ATOM 159 N CYS A 12 -0.348 9.207 0.764 1.00 0.00 N ATOM 160 CA CYS A 12 0.444 8.142 1.334 1.00 0.00 C ATOM 161 C CYS A 12 1.476 8.747 2.274 1.00 0.00 C ATOM 162 O CYS A 12 2.175 9.696 1.903 1.00 0.00 O ATOM 163 CB CYS A 12 1.095 7.317 0.226 1.00 0.00 C ATOM 164 SG CYS A 12 2.885 7.218 0.307 1.00 0.00 S ATOM 0 H CYS A 12 -0.102 9.461 -0.193 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.190 7.464 1.906 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.688 6.306 0.259 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.813 7.743 -0.737 1.00 0.00 H new ATOM 0 HG CYS A 12 3.405 8.126 -0.465 1.00 0.00 H new ATOM 170 N ARG A 13 1.435 8.325 3.532 1.00 0.00 N ATOM 171 CA ARG A 13 2.236 8.953 4.583 1.00 0.00 C ATOM 172 C ARG A 13 3.715 8.576 4.474 1.00 0.00 C ATOM 173 O ARG A 13 4.364 8.240 5.467 1.00 0.00 O ATOM 174 CB ARG A 13 1.696 8.593 5.974 1.00 0.00 C ATOM 175 CG ARG A 13 0.912 7.292 6.032 1.00 0.00 C ATOM 176 CD ARG A 13 0.707 6.837 7.469 1.00 0.00 C ATOM 177 NE ARG A 13 1.419 5.595 7.758 1.00 0.00 N ATOM 178 CZ ARG A 13 1.085 4.753 8.734 1.00 0.00 C ATOM 179 NH1 ARG A 13 0.123 5.066 9.589 1.00 0.00 N ATOM 180 NH2 ARG A 13 1.737 3.610 8.870 1.00 0.00 N ATOM 0 H ARG A 13 0.855 7.549 3.852 1.00 0.00 H new ATOM 0 HA ARG A 13 2.156 10.031 4.445 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.533 8.528 6.669 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.055 9.404 6.321 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.056 7.426 5.549 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.442 6.519 5.475 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.050 7.617 8.148 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.358 6.696 7.656 1.00 0.00 H new ATOM 0 HE ARG A 13 2.222 5.358 7.176 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.367 5.956 9.502 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.128 4.417 10.334 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.494 3.375 8.228 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.483 2.964 9.617 1.00 0.00 H new ATOM 194 N VAL A 14 4.260 8.727 3.274 1.00 0.00 N ATOM 195 CA VAL A 14 5.681 8.531 3.028 1.00 0.00 C ATOM 196 C VAL A 14 6.201 9.620 2.097 1.00 0.00 C ATOM 197 O VAL A 14 7.247 10.222 2.348 1.00 0.00 O ATOM 198 CB VAL A 14 5.999 7.154 2.396 1.00 0.00 C ATOM 199 CG1 VAL A 14 7.442 6.767 2.677 1.00 0.00 C ATOM 200 CG2 VAL A 14 5.050 6.077 2.897 1.00 0.00 C ATOM 0 H VAL A 14 3.728 8.989 2.444 1.00 0.00 H new ATOM 0 HA VAL A 14 6.172 8.577 4.000 1.00 0.00 H new ATOM 0 HB VAL A 14 5.859 7.240 1.318 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.653 5.797 2.227 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.109 7.517 2.252 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.600 6.710 3.754 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.303 5.124 2.432 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.140 5.988 3.980 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.026 6.346 2.639 1.00 0.00 H new ATOM 210 N CYS A 15 5.475 9.850 1.006 1.00 0.00 N ATOM 211 CA CYS A 15 5.896 10.809 -0.003 1.00 0.00 C ATOM 212 C CYS A 15 5.077 12.097 0.070 1.00 0.00 C ATOM 213 O CYS A 15 5.290 13.018 -0.718 1.00 0.00 O ATOM 214 CB CYS A 15 5.775 10.178 -1.393 1.00 0.00 C ATOM 215 SG CYS A 15 4.062 9.879 -1.949 1.00 0.00 S ATOM 0 H CYS A 15 4.592 9.383 0.801 1.00 0.00 H new ATOM 0 HA CYS A 15 6.936 11.072 0.188 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.269 10.827 -2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.314 9.230 -1.395 1.00 0.00 H new ATOM 0 HG CYS A 15 4.077 9.346 -3.135 1.00 0.00 H new ATOM 220 N LYS A 16 4.118 12.133 0.998 1.00 0.00 N ATOM 221 CA LYS A 16 3.230 13.286 1.177 1.00 0.00 C ATOM 222 C LYS A 16 2.308 13.462 -0.025 1.00 0.00 C ATOM 223 O LYS A 16 1.664 14.502 -0.181 1.00 0.00 O ATOM 224 CB LYS A 16 4.029 14.574 1.416 1.00 0.00 C ATOM 225 CG LYS A 16 4.904 14.532 2.655 1.00 0.00 C ATOM 226 CD LYS A 16 6.371 14.695 2.307 1.00 0.00 C ATOM 227 CE LYS A 16 6.894 16.057 2.725 1.00 0.00 C ATOM 228 NZ LYS A 16 7.261 16.896 1.554 1.00 0.00 N ATOM 0 H LYS A 16 3.935 11.366 1.645 1.00 0.00 H new ATOM 0 HA LYS A 16 2.620 13.089 2.059 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.657 14.768 0.546 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.335 15.410 1.501 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.602 15.323 3.342 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.755 13.585 3.174 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.952 13.915 2.799 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.508 14.565 1.233 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.136 16.571 3.316 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.766 15.929 3.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.613 17.817 1.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.003 16.418 1.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.424 17.040 0.954 1.00 0.00 H new ATOM 242 N ASP A 17 2.254 12.454 -0.885 1.00 0.00 N ATOM 243 CA ASP A 17 1.424 12.522 -2.075 1.00 0.00 C ATOM 244 C ASP A 17 0.472 11.338 -2.143 1.00 0.00 C ATOM 245 O ASP A 17 0.733 10.278 -1.565 1.00 0.00 O ATOM 246 CB ASP A 17 2.290 12.577 -3.333 1.00 0.00 C ATOM 247 CG ASP A 17 1.516 13.051 -4.547 1.00 0.00 C ATOM 248 OD1 ASP A 17 0.433 13.645 -4.374 1.00 0.00 O ATOM 249 OD2 ASP A 17 1.987 12.824 -5.682 1.00 0.00 O ATOM 0 H ASP A 17 2.774 11.583 -0.780 1.00 0.00 H new ATOM 0 HA ASP A 17 0.832 13.435 -2.019 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.134 13.244 -3.161 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.701 11.587 -3.531 1.00 0.00 H new ATOM 254 N GLY A 18 -0.637 11.532 -2.833 1.00 0.00 N ATOM 255 CA GLY A 18 -1.622 10.485 -2.976 1.00 0.00 C ATOM 256 C GLY A 18 -1.691 9.968 -4.394 1.00 0.00 C ATOM 257 O GLY A 18 -0.663 9.680 -5.008 1.00 0.00 O ATOM 0 H GLY A 18 -0.875 12.406 -3.302 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.380 9.664 -2.301 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.600 10.863 -2.679 1.00 0.00 H new ATOM 261 N GLY A 19 -2.895 9.867 -4.920 1.00 0.00 N ATOM 262 CA GLY A 19 -3.076 9.386 -6.272 1.00 0.00 C ATOM 263 C GLY A 19 -3.431 7.916 -6.307 1.00 0.00 C ATOM 264 O GLY A 19 -4.521 7.523 -5.885 1.00 0.00 O ATOM 0 H GLY A 19 -3.758 10.111 -4.434 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.864 9.961 -6.759 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.162 9.552 -6.841 1.00 0.00 H new ATOM 268 N GLU A 20 -2.475 7.099 -6.725 1.00 0.00 N ATOM 269 CA GLU A 20 -2.641 5.652 -6.730 1.00 0.00 C ATOM 270 C GLU A 20 -2.403 5.104 -5.327 1.00 0.00 C ATOM 271 O GLU A 20 -1.360 4.518 -5.050 1.00 0.00 O ATOM 272 CB GLU A 20 -1.654 5.021 -7.713 1.00 0.00 C ATOM 273 CG GLU A 20 -2.320 4.217 -8.818 1.00 0.00 C ATOM 274 CD GLU A 20 -1.719 4.498 -10.179 1.00 0.00 C ATOM 275 OE1 GLU A 20 -0.476 4.495 -10.295 1.00 0.00 O ATOM 276 OE2 GLU A 20 -2.485 4.742 -11.137 1.00 0.00 O ATOM 0 H GLU A 20 -1.569 7.417 -7.068 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.656 5.406 -7.041 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.050 5.809 -8.163 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.973 4.371 -7.163 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.228 3.154 -8.596 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.385 4.447 -8.840 1.00 0.00 H new ATOM 283 N LEU A 21 -3.293 5.445 -4.411 1.00 0.00 N ATOM 284 CA LEU A 21 -3.071 5.161 -3.004 1.00 0.00 C ATOM 285 C LEU A 21 -3.353 3.709 -2.660 1.00 0.00 C ATOM 286 O LEU A 21 -4.486 3.237 -2.734 1.00 0.00 O ATOM 287 CB LEU A 21 -3.915 6.094 -2.139 1.00 0.00 C ATOM 288 CG LEU A 21 -3.211 7.394 -1.754 1.00 0.00 C ATOM 289 CD1 LEU A 21 -4.032 8.189 -0.762 1.00 0.00 C ATOM 290 CD2 LEU A 21 -1.852 7.094 -1.166 1.00 0.00 C ATOM 0 H LEU A 21 -4.174 5.917 -4.615 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.016 5.338 -2.796 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.834 6.335 -2.673 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.204 5.567 -1.230 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.093 7.992 -2.658 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.505 9.108 -0.507 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.998 8.435 -1.203 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.186 7.597 0.140 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.359 8.027 -0.895 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.969 6.474 -0.277 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.247 6.564 -1.901 1.00 0.00 H new ATOM 302 N LEU A 22 -2.295 3.024 -2.255 1.00 0.00 N ATOM 303 CA LEU A 22 -2.373 1.631 -1.851 1.00 0.00 C ATOM 304 C LEU A 22 -2.679 1.539 -0.362 1.00 0.00 C ATOM 305 O LEU A 22 -1.814 1.783 0.474 1.00 0.00 O ATOM 306 CB LEU A 22 -1.048 0.935 -2.164 1.00 0.00 C ATOM 307 CG LEU A 22 -1.140 -0.561 -2.457 1.00 0.00 C ATOM 308 CD1 LEU A 22 -2.096 -0.831 -3.609 1.00 0.00 C ATOM 309 CD2 LEU A 22 0.238 -1.117 -2.770 1.00 0.00 C ATOM 0 H LEU A 22 -1.357 3.420 -2.197 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.174 1.137 -2.402 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.594 1.428 -3.024 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.374 1.081 -1.320 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.530 -1.062 -1.571 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.144 -1.903 -3.798 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.089 -0.463 -3.351 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.741 -0.320 -4.504 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.161 -2.184 -2.977 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.647 -0.606 -3.642 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.896 -0.960 -1.916 1.00 0.00 H new ATOM 321 N CYS A 23 -3.935 1.302 -0.038 1.00 0.00 N ATOM 322 CA CYS A 23 -4.376 1.280 1.349 1.00 0.00 C ATOM 323 C CYS A 23 -4.204 -0.107 1.962 1.00 0.00 C ATOM 324 O CYS A 23 -4.556 -1.109 1.343 1.00 0.00 O ATOM 325 CB CYS A 23 -5.839 1.710 1.429 1.00 0.00 C ATOM 326 SG CYS A 23 -6.493 2.388 -0.113 1.00 0.00 S ATOM 0 H CYS A 23 -4.674 1.121 -0.718 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.759 1.976 1.917 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.444 0.851 1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.945 2.457 2.216 1.00 0.00 H new ATOM 0 HG CYS A 23 -7.738 2.722 0.053 1.00 0.00 H new ATOM 332 N CYS A 24 -3.695 -0.154 3.191 1.00 0.00 N ATOM 333 CA CYS A 24 -3.517 -1.414 3.903 1.00 0.00 C ATOM 334 C CYS A 24 -4.871 -2.054 4.194 1.00 0.00 C ATOM 335 O CYS A 24 -5.849 -1.365 4.502 1.00 0.00 O ATOM 336 CB CYS A 24 -2.754 -1.173 5.210 1.00 0.00 C ATOM 337 SG CYS A 24 -2.325 -2.679 6.157 1.00 0.00 S ATOM 0 H CYS A 24 -3.398 0.670 3.715 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.939 -2.093 3.276 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.835 -0.635 4.980 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.354 -0.523 5.847 1.00 0.00 H new ATOM 0 HG CYS A 24 -1.129 -2.555 6.652 1.00 0.00 H new ATOM 342 N ASP A 25 -4.919 -3.372 4.097 1.00 0.00 N ATOM 343 CA ASP A 25 -6.142 -4.117 4.370 1.00 0.00 C ATOM 344 C ASP A 25 -6.241 -4.432 5.857 1.00 0.00 C ATOM 345 O ASP A 25 -7.197 -5.059 6.316 1.00 0.00 O ATOM 346 CB ASP A 25 -6.167 -5.415 3.555 1.00 0.00 C ATOM 347 CG ASP A 25 -7.549 -6.041 3.492 1.00 0.00 C ATOM 348 OD1 ASP A 25 -8.440 -5.465 2.829 1.00 0.00 O ATOM 349 OD2 ASP A 25 -7.752 -7.117 4.097 1.00 0.00 O ATOM 0 H ASP A 25 -4.124 -3.952 3.830 1.00 0.00 H new ATOM 0 HA ASP A 25 -6.996 -3.505 4.080 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -5.819 -5.210 2.543 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -5.469 -6.128 3.994 1.00 0.00 H new ATOM 354 N THR A 26 -5.227 -4.024 6.600 1.00 0.00 N ATOM 355 CA THR A 26 -5.169 -4.304 8.023 1.00 0.00 C ATOM 356 C THR A 26 -5.269 -3.024 8.852 1.00 0.00 C ATOM 357 O THR A 26 -6.218 -2.843 9.615 1.00 0.00 O ATOM 358 CB THR A 26 -3.871 -5.047 8.376 1.00 0.00 C ATOM 359 OG1 THR A 26 -3.150 -5.354 7.175 1.00 0.00 O ATOM 360 CG2 THR A 26 -4.170 -6.328 9.137 1.00 0.00 C ATOM 0 H THR A 26 -4.431 -3.497 6.240 1.00 0.00 H new ATOM 0 HA THR A 26 -6.024 -4.936 8.264 1.00 0.00 H new ATOM 0 HB THR A 26 -3.265 -4.402 9.013 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.576 -4.597 6.935 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.236 -6.836 9.376 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.698 -6.088 10.060 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.791 -6.980 8.522 1.00 0.00 H new ATOM 368 N CYS A 27 -4.324 -2.110 8.659 1.00 0.00 N ATOM 369 CA CYS A 27 -4.372 -0.830 9.347 1.00 0.00 C ATOM 370 C CYS A 27 -4.879 0.258 8.404 1.00 0.00 C ATOM 371 O CYS A 27 -4.788 0.118 7.183 1.00 0.00 O ATOM 372 CB CYS A 27 -2.995 -0.469 9.935 1.00 0.00 C ATOM 373 SG CYS A 27 -1.708 -0.054 8.711 1.00 0.00 S ATOM 0 H CYS A 27 -3.524 -2.232 8.038 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.071 -0.908 10.180 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.118 0.378 10.610 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.644 -1.308 10.536 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.769 -0.889 7.717 1.00 0.00 H new ATOM 378 N PRO A 28 -5.510 1.311 8.942 1.00 0.00 N ATOM 379 CA PRO A 28 -6.081 2.386 8.132 1.00 0.00 C ATOM 380 C PRO A 28 -5.013 3.369 7.648 1.00 0.00 C ATOM 381 O PRO A 28 -5.048 4.555 7.980 1.00 0.00 O ATOM 382 CB PRO A 28 -7.068 3.083 9.085 1.00 0.00 C ATOM 383 CG PRO A 28 -7.119 2.234 10.313 1.00 0.00 C ATOM 384 CD PRO A 28 -5.816 1.494 10.361 1.00 0.00 C ATOM 0 HA PRO A 28 -6.554 2.005 7.226 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -6.735 4.093 9.322 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -8.054 3.171 8.630 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.253 2.846 11.205 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -7.960 1.541 10.273 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -5.042 2.065 10.874 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -5.908 0.542 10.883 1.00 0.00 H new ATOM 392 N SER A 29 -4.060 2.864 6.872 1.00 0.00 N ATOM 393 CA SER A 29 -2.978 3.683 6.345 1.00 0.00 C ATOM 394 C SER A 29 -2.865 3.535 4.828 1.00 0.00 C ATOM 395 O SER A 29 -3.109 2.458 4.280 1.00 0.00 O ATOM 396 CB SER A 29 -1.661 3.287 7.009 1.00 0.00 C ATOM 397 OG SER A 29 -1.884 2.767 8.309 1.00 0.00 O ATOM 0 H SER A 29 -4.017 1.884 6.593 1.00 0.00 H new ATOM 0 HA SER A 29 -3.197 4.727 6.567 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.151 2.542 6.398 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.004 4.155 7.068 1.00 0.00 H new ATOM 0 HG SER A 29 -1.579 1.837 8.346 1.00 0.00 H new ATOM 403 N SER A 30 -2.495 4.617 4.154 1.00 0.00 N ATOM 404 CA SER A 30 -2.338 4.594 2.709 1.00 0.00 C ATOM 405 C SER A 30 -0.864 4.696 2.326 1.00 0.00 C ATOM 406 O SER A 30 -0.116 5.494 2.894 1.00 0.00 O ATOM 407 CB SER A 30 -3.128 5.735 2.065 1.00 0.00 C ATOM 408 OG SER A 30 -4.493 5.698 2.453 1.00 0.00 O ATOM 0 H SER A 30 -2.299 5.520 4.586 1.00 0.00 H new ATOM 0 HA SER A 30 -2.729 3.646 2.340 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.691 6.691 2.353 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.054 5.665 0.980 1.00 0.00 H new ATOM 0 HG SER A 30 -4.984 6.410 1.991 1.00 0.00 H new ATOM 414 N TYR A 31 -0.448 3.847 1.399 1.00 0.00 N ATOM 415 CA TYR A 31 0.937 3.791 0.960 1.00 0.00 C ATOM 416 C TYR A 31 1.018 3.867 -0.567 1.00 0.00 C ATOM 417 O TYR A 31 0.044 4.219 -1.232 1.00 0.00 O ATOM 418 CB TYR A 31 1.580 2.491 1.449 1.00 0.00 C ATOM 419 CG TYR A 31 2.053 2.538 2.885 1.00 0.00 C ATOM 420 CD1 TYR A 31 3.325 2.994 3.200 1.00 0.00 C ATOM 421 CD2 TYR A 31 1.227 2.125 3.924 1.00 0.00 C ATOM 422 CE1 TYR A 31 3.766 3.028 4.508 1.00 0.00 C ATOM 423 CE2 TYR A 31 1.659 2.159 5.234 1.00 0.00 C ATOM 424 CZ TYR A 31 2.929 2.612 5.522 1.00 0.00 C ATOM 425 OH TYR A 31 3.365 2.636 6.830 1.00 0.00 O ATOM 0 H TYR A 31 -1.060 3.179 0.931 1.00 0.00 H new ATOM 0 HA TYR A 31 1.473 4.642 1.380 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.860 1.679 1.341 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.428 2.253 0.806 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.981 3.328 2.409 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.231 1.772 3.702 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.762 3.379 4.736 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.006 1.832 6.030 1.00 0.00 H new ATOM 0 HH TYR A 31 4.017 3.359 6.944 1.00 0.00 H new ATOM 435 N HIS A 32 2.157 3.464 -1.114 1.00 0.00 N ATOM 436 CA HIS A 32 2.339 3.378 -2.558 1.00 0.00 C ATOM 437 C HIS A 32 3.105 2.113 -2.900 1.00 0.00 C ATOM 438 O HIS A 32 3.314 1.264 -2.043 1.00 0.00 O ATOM 439 CB HIS A 32 3.087 4.599 -3.102 1.00 0.00 C ATOM 440 CG HIS A 32 2.195 5.707 -3.570 1.00 0.00 C ATOM 441 ND1 HIS A 32 1.186 5.669 -4.468 1.00 0.00 N flip ATOM 442 CD2 HIS A 32 2.327 6.989 -3.106 1.00 0.00 C flip ATOM 443 CE1 HIS A 32 0.683 6.942 -4.566 1.00 0.00 C flip ATOM 444 NE2 HIS A 32 1.401 7.703 -3.726 1.00 0.00 N flip ATOM 0 H HIS A 32 2.977 3.189 -0.573 1.00 0.00 H new ATOM 0 HA HIS A 32 1.354 3.352 -3.023 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.747 4.983 -2.324 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.721 4.283 -3.931 1.00 0.00 H new ATOM 0 HD1 HIS A 32 0.859 4.848 -4.978 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.043 7.346 -2.380 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.132 7.268 -5.196 1.00 0.00 H new ATOM 452 N ILE A 33 3.543 2.004 -4.142 1.00 0.00 N ATOM 453 CA ILE A 33 4.295 0.838 -4.580 1.00 0.00 C ATOM 454 C ILE A 33 5.795 1.101 -4.520 1.00 0.00 C ATOM 455 O ILE A 33 6.606 0.201 -4.737 1.00 0.00 O ATOM 456 CB ILE A 33 3.901 0.427 -6.010 1.00 0.00 C ATOM 457 CG1 ILE A 33 4.073 1.601 -6.976 1.00 0.00 C ATOM 458 CG2 ILE A 33 2.466 -0.068 -6.027 1.00 0.00 C ATOM 459 CD1 ILE A 33 4.324 1.182 -8.407 1.00 0.00 C ATOM 0 H ILE A 33 3.392 2.707 -4.865 1.00 0.00 H new ATOM 0 HA ILE A 33 4.051 0.022 -3.900 1.00 0.00 H new ATOM 0 HB ILE A 33 4.558 -0.379 -6.336 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.178 2.222 -6.941 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.904 2.219 -6.637 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.193 -0.357 -7.042 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.370 -0.929 -5.366 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.803 0.727 -5.686 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.435 2.068 -9.031 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.235 0.586 -8.457 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.483 0.589 -8.765 1.00 0.00 H new ATOM 470 N HIS A 34 6.156 2.351 -4.263 1.00 0.00 N ATOM 471 CA HIS A 34 7.558 2.753 -4.234 1.00 0.00 C ATOM 472 C HIS A 34 7.864 3.569 -2.983 1.00 0.00 C ATOM 473 O HIS A 34 8.947 4.138 -2.847 1.00 0.00 O ATOM 474 CB HIS A 34 7.916 3.563 -5.490 1.00 0.00 C ATOM 475 CG HIS A 34 6.787 4.388 -6.041 1.00 0.00 C ATOM 476 ND1 HIS A 34 6.027 5.331 -5.435 1.00 0.00 N flip ATOM 477 CD2 HIS A 34 6.372 4.251 -7.342 1.00 0.00 C flip ATOM 478 CE1 HIS A 34 5.130 5.782 -6.370 1.00 0.00 C flip ATOM 479 NE2 HIS A 34 5.375 5.104 -7.498 1.00 0.00 N flip ATOM 0 H HIS A 34 5.497 3.106 -4.071 1.00 0.00 H new ATOM 0 HA HIS A 34 8.165 1.848 -4.215 1.00 0.00 H new ATOM 0 HB2 HIS A 34 8.751 4.223 -5.256 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.260 2.877 -6.264 1.00 0.00 H new ATOM 0 HD1 HIS A 34 6.106 5.646 -4.468 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.778 3.582 -8.087 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.373 6.538 -6.224 1.00 0.00 H new ATOM 487 N CYS A 35 6.908 3.615 -2.067 1.00 0.00 N ATOM 488 CA CYS A 35 7.076 4.354 -0.828 1.00 0.00 C ATOM 489 C CYS A 35 7.218 3.391 0.350 1.00 0.00 C ATOM 490 O CYS A 35 6.959 3.738 1.503 1.00 0.00 O ATOM 491 CB CYS A 35 5.902 5.319 -0.640 1.00 0.00 C ATOM 492 SG CYS A 35 5.670 6.440 -2.061 1.00 0.00 S ATOM 0 H CYS A 35 6.006 3.147 -2.160 1.00 0.00 H new ATOM 0 HA CYS A 35 7.991 4.944 -0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.988 4.746 -0.483 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.065 5.911 0.261 1.00 0.00 H new ATOM 0 HG CYS A 35 5.047 7.512 -1.671 1.00 0.00 H new ATOM 497 N LEU A 36 7.735 2.207 0.050 1.00 0.00 N ATOM 498 CA LEU A 36 8.042 1.213 1.068 1.00 0.00 C ATOM 499 C LEU A 36 9.439 0.653 0.825 1.00 0.00 C ATOM 500 O LEU A 36 10.184 1.169 -0.013 1.00 0.00 O ATOM 501 CB LEU A 36 7.017 0.068 1.062 1.00 0.00 C ATOM 502 CG LEU A 36 5.877 0.197 0.049 1.00 0.00 C ATOM 503 CD1 LEU A 36 5.582 -1.144 -0.601 1.00 0.00 C ATOM 504 CD2 LEU A 36 4.631 0.734 0.723 1.00 0.00 C ATOM 0 H LEU A 36 7.952 1.910 -0.901 1.00 0.00 H new ATOM 0 HA LEU A 36 7.999 1.698 2.043 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.545 -0.866 0.869 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.584 -0.011 2.059 1.00 0.00 H new ATOM 0 HG LEU A 36 6.188 0.897 -0.727 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.769 -1.030 -1.318 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.473 -1.502 -1.117 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.293 -1.864 0.165 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.829 0.820 -0.010 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.325 0.053 1.517 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.841 1.716 1.148 1.00 0.00 H new ATOM 516 N ASN A 37 9.781 -0.421 1.520 1.00 0.00 N ATOM 517 CA ASN A 37 11.083 -1.057 1.344 1.00 0.00 C ATOM 518 C ASN A 37 11.100 -1.909 0.070 1.00 0.00 C ATOM 519 O ASN A 37 11.924 -1.671 -0.814 1.00 0.00 O ATOM 520 CB ASN A 37 11.454 -1.901 2.571 1.00 0.00 C ATOM 521 CG ASN A 37 12.863 -2.464 2.491 1.00 0.00 C ATOM 522 OD1 ASN A 37 13.793 -1.783 2.056 1.00 0.00 O ATOM 523 ND2 ASN A 37 13.037 -3.704 2.925 1.00 0.00 N ATOM 0 H ASN A 37 9.179 -0.871 2.210 1.00 0.00 H new ATOM 0 HA ASN A 37 11.832 -0.272 1.240 1.00 0.00 H new ATOM 0 HB2 ASN A 37 11.362 -1.290 3.469 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.744 -2.722 2.670 1.00 0.00 H new ATOM 0 HD21 ASN A 37 13.966 -4.125 2.906 1.00 0.00 H new ATOM 0 HD22 ASN A 37 12.242 -4.237 3.278 1.00 0.00 H new ATOM 530 N PRO A 38 10.165 -2.868 -0.087 1.00 0.00 N ATOM 531 CA PRO A 38 10.072 -3.664 -1.304 1.00 0.00 C ATOM 532 C PRO A 38 9.221 -2.975 -2.377 1.00 0.00 C ATOM 533 O PRO A 38 8.027 -2.740 -2.184 1.00 0.00 O ATOM 534 CB PRO A 38 9.404 -4.945 -0.812 1.00 0.00 C ATOM 535 CG PRO A 38 8.527 -4.517 0.320 1.00 0.00 C ATOM 536 CD PRO A 38 9.109 -3.240 0.878 1.00 0.00 C ATOM 0 HA PRO A 38 11.039 -3.827 -1.780 1.00 0.00 H new ATOM 0 HB2 PRO A 38 8.823 -5.416 -1.605 1.00 0.00 H new ATOM 0 HB3 PRO A 38 10.144 -5.674 -0.483 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.505 -4.356 -0.024 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.486 -5.289 1.088 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.352 -2.460 0.960 1.00 0.00 H new ATOM 0 HD3 PRO A 38 9.518 -3.392 1.877 1.00 0.00 H new ATOM 544 N PRO A 39 9.846 -2.550 -3.485 1.00 0.00 N ATOM 545 CA PRO A 39 9.155 -1.816 -4.543 1.00 0.00 C ATOM 546 C PRO A 39 8.359 -2.737 -5.462 1.00 0.00 C ATOM 547 O PRO A 39 8.925 -3.489 -6.261 1.00 0.00 O ATOM 548 CB PRO A 39 10.293 -1.135 -5.301 1.00 0.00 C ATOM 549 CG PRO A 39 11.469 -2.027 -5.099 1.00 0.00 C ATOM 550 CD PRO A 39 11.288 -2.680 -3.753 1.00 0.00 C ATOM 0 HA PRO A 39 8.418 -1.117 -4.146 1.00 0.00 H new ATOM 0 HB2 PRO A 39 10.055 -1.027 -6.359 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.484 -0.134 -4.913 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.527 -2.776 -5.888 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.398 -1.457 -5.131 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.598 -3.725 -3.771 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.883 -2.184 -2.986 1.00 0.00 H new ATOM 558 N LEU A 40 7.044 -2.665 -5.346 1.00 0.00 N ATOM 559 CA LEU A 40 6.149 -3.481 -6.157 1.00 0.00 C ATOM 560 C LEU A 40 5.899 -2.806 -7.502 1.00 0.00 C ATOM 561 O LEU A 40 5.768 -1.587 -7.569 1.00 0.00 O ATOM 562 CB LEU A 40 4.819 -3.719 -5.428 1.00 0.00 C ATOM 563 CG LEU A 40 4.781 -3.283 -3.960 1.00 0.00 C ATOM 564 CD1 LEU A 40 3.389 -2.817 -3.580 1.00 0.00 C ATOM 565 CD2 LEU A 40 5.224 -4.415 -3.046 1.00 0.00 C ATOM 0 H LEU A 40 6.567 -2.044 -4.692 1.00 0.00 H new ATOM 0 HA LEU A 40 6.624 -4.447 -6.328 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.031 -3.191 -5.966 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.583 -4.782 -5.479 1.00 0.00 H new ATOM 0 HG LEU A 40 5.475 -2.451 -3.837 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.381 -2.511 -2.534 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.104 -1.972 -4.207 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.680 -3.632 -3.725 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.188 -4.081 -2.009 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.558 -5.269 -3.175 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.243 -4.708 -3.298 1.00 0.00 H new ATOM 577 N PRO A 41 5.941 -3.573 -8.602 1.00 0.00 N ATOM 578 CA PRO A 41 5.814 -3.024 -9.957 1.00 0.00 C ATOM 579 C PRO A 41 4.381 -2.636 -10.303 1.00 0.00 C ATOM 580 O PRO A 41 4.144 -1.739 -11.113 1.00 0.00 O ATOM 581 CB PRO A 41 6.278 -4.174 -10.865 1.00 0.00 C ATOM 582 CG PRO A 41 6.904 -5.177 -9.956 1.00 0.00 C ATOM 583 CD PRO A 41 6.224 -5.009 -8.631 1.00 0.00 C ATOM 0 HA PRO A 41 6.396 -2.109 -10.068 1.00 0.00 H new ATOM 0 HB2 PRO A 41 5.438 -4.608 -11.408 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.991 -3.822 -11.610 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.770 -6.189 -10.339 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.977 -5.009 -9.869 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.313 -5.604 -8.564 1.00 0.00 H new ATOM 0 HD3 PRO A 41 6.865 -5.313 -7.804 1.00 0.00 H new ATOM 591 N GLU A 42 3.430 -3.324 -9.692 1.00 0.00 N ATOM 592 CA GLU A 42 2.020 -3.067 -9.939 1.00 0.00 C ATOM 593 C GLU A 42 1.336 -2.649 -8.650 1.00 0.00 C ATOM 594 O GLU A 42 1.921 -2.749 -7.573 1.00 0.00 O ATOM 595 CB GLU A 42 1.334 -4.311 -10.518 1.00 0.00 C ATOM 596 CG GLU A 42 2.232 -5.538 -10.560 1.00 0.00 C ATOM 597 CD GLU A 42 1.943 -6.433 -11.744 1.00 0.00 C ATOM 598 OE1 GLU A 42 2.431 -6.136 -12.853 1.00 0.00 O ATOM 599 OE2 GLU A 42 1.228 -7.444 -11.568 1.00 0.00 O ATOM 0 H GLU A 42 3.610 -4.068 -9.018 1.00 0.00 H new ATOM 0 HA GLU A 42 1.939 -2.259 -10.666 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.450 -4.538 -9.922 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.989 -4.089 -11.528 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.274 -5.220 -10.596 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.105 -6.108 -9.640 1.00 0.00 H new ATOM 606 N ILE A 43 0.099 -2.191 -8.769 1.00 0.00 N ATOM 607 CA ILE A 43 -0.688 -1.761 -7.618 1.00 0.00 C ATOM 608 C ILE A 43 -1.655 -2.862 -7.181 1.00 0.00 C ATOM 609 O ILE A 43 -2.717 -3.038 -7.778 1.00 0.00 O ATOM 610 CB ILE A 43 -1.482 -0.467 -7.927 1.00 0.00 C ATOM 611 CG1 ILE A 43 -1.806 -0.372 -9.424 1.00 0.00 C ATOM 612 CG2 ILE A 43 -0.708 0.759 -7.469 1.00 0.00 C ATOM 613 CD1 ILE A 43 -2.897 0.626 -9.755 1.00 0.00 C ATOM 0 H ILE A 43 -0.388 -2.106 -9.661 1.00 0.00 H new ATOM 0 HA ILE A 43 0.011 -1.554 -6.807 1.00 0.00 H new ATOM 0 HB ILE A 43 -2.422 -0.505 -7.376 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.900 -0.098 -9.965 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -2.106 -1.356 -9.784 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -1.282 1.657 -7.695 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.535 0.700 -6.394 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.249 0.800 -7.989 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -3.068 0.635 -10.832 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.817 0.342 -9.244 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.592 1.620 -9.428 1.00 0.00 H new ATOM 624 N PRO A 44 -1.272 -3.652 -6.165 1.00 0.00 N ATOM 625 CA PRO A 44 -2.071 -4.786 -5.688 1.00 0.00 C ATOM 626 C PRO A 44 -3.298 -4.354 -4.885 1.00 0.00 C ATOM 627 O PRO A 44 -3.368 -4.567 -3.673 1.00 0.00 O ATOM 628 CB PRO A 44 -1.097 -5.560 -4.799 1.00 0.00 C ATOM 629 CG PRO A 44 -0.118 -4.543 -4.329 1.00 0.00 C ATOM 630 CD PRO A 44 0.007 -3.540 -5.440 1.00 0.00 C ATOM 0 HA PRO A 44 -2.473 -5.369 -6.517 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.613 -6.028 -3.961 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -0.603 -6.357 -5.355 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.462 -4.067 -3.411 1.00 0.00 H new ATOM 0 HG3 PRO A 44 0.846 -5.002 -4.109 1.00 0.00 H new ATOM 0 HD2 PRO A 44 0.160 -2.532 -5.053 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.854 -3.765 -6.088 1.00 0.00 H new ATOM 638 N ASN A 45 -4.283 -3.800 -5.573 1.00 0.00 N ATOM 639 CA ASN A 45 -5.525 -3.388 -4.931 1.00 0.00 C ATOM 640 C ASN A 45 -6.337 -4.610 -4.524 1.00 0.00 C ATOM 641 O ASN A 45 -6.658 -5.460 -5.357 1.00 0.00 O ATOM 642 CB ASN A 45 -6.351 -2.501 -5.860 1.00 0.00 C ATOM 643 CG ASN A 45 -7.483 -1.808 -5.130 1.00 0.00 C ATOM 644 OD1 ASN A 45 -8.585 -2.344 -5.004 1.00 0.00 O ATOM 645 ND2 ASN A 45 -7.221 -0.604 -4.653 1.00 0.00 N ATOM 0 H ASN A 45 -4.248 -3.624 -6.577 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.272 -2.813 -4.040 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.703 -1.753 -6.317 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.759 -3.106 -6.670 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.945 -0.083 -4.159 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.295 -0.196 -4.779 1.00 0.00 H new ATOM 652 N GLY A 46 -6.621 -4.720 -3.239 1.00 0.00 N ATOM 653 CA GLY A 46 -7.349 -5.865 -2.737 1.00 0.00 C ATOM 654 C GLY A 46 -6.948 -6.211 -1.321 1.00 0.00 C ATOM 655 O GLY A 46 -7.080 -5.387 -0.417 1.00 0.00 O ATOM 0 H GLY A 46 -6.360 -4.034 -2.530 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.419 -5.659 -2.771 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -7.169 -6.723 -3.385 1.00 0.00 H new ATOM 659 N GLU A 47 -6.420 -7.409 -1.132 1.00 0.00 N ATOM 660 CA GLU A 47 -5.972 -7.843 0.182 1.00 0.00 C ATOM 661 C GLU A 47 -4.466 -7.696 0.316 1.00 0.00 C ATOM 662 O GLU A 47 -3.759 -8.658 0.623 1.00 0.00 O ATOM 663 CB GLU A 47 -6.375 -9.296 0.434 1.00 0.00 C ATOM 664 CG GLU A 47 -7.529 -9.448 1.406 1.00 0.00 C ATOM 665 CD GLU A 47 -8.837 -9.731 0.705 1.00 0.00 C ATOM 666 OE1 GLU A 47 -8.955 -10.799 0.074 1.00 0.00 O ATOM 667 OE2 GLU A 47 -9.758 -8.888 0.788 1.00 0.00 O ATOM 0 H GLU A 47 -6.291 -8.099 -1.872 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.452 -7.208 0.926 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -6.647 -9.758 -0.515 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.513 -9.841 0.819 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.310 -10.258 2.102 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.626 -8.537 1.997 1.00 0.00 H new ATOM 674 N TRP A 48 -3.983 -6.476 0.172 1.00 0.00 N ATOM 675 CA TRP A 48 -2.578 -6.207 0.360 1.00 0.00 C ATOM 676 C TRP A 48 -2.379 -5.540 1.716 1.00 0.00 C ATOM 677 O TRP A 48 -3.157 -4.668 2.107 1.00 0.00 O ATOM 678 CB TRP A 48 -2.055 -5.329 -0.785 1.00 0.00 C ATOM 679 CG TRP A 48 -0.743 -4.669 -0.497 1.00 0.00 C ATOM 680 CD1 TRP A 48 0.503 -5.147 -0.780 1.00 0.00 C ATOM 681 CD2 TRP A 48 -0.555 -3.400 0.130 1.00 0.00 C ATOM 682 NE1 TRP A 48 1.456 -4.254 -0.351 1.00 0.00 N ATOM 683 CE2 TRP A 48 0.828 -3.172 0.214 1.00 0.00 C ATOM 684 CE3 TRP A 48 -1.431 -2.442 0.634 1.00 0.00 C ATOM 685 CZ2 TRP A 48 1.356 -2.015 0.790 1.00 0.00 C ATOM 686 CZ3 TRP A 48 -0.914 -1.302 1.199 1.00 0.00 C ATOM 687 CH2 TRP A 48 0.468 -1.092 1.275 1.00 0.00 C ATOM 0 H TRP A 48 -4.545 -5.661 -0.074 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.010 -7.137 0.345 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -1.953 -5.941 -1.681 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.795 -4.560 -1.007 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.710 -6.088 -1.269 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.465 -4.376 -0.438 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.499 -2.593 0.581 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.422 -1.854 0.851 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.586 -0.554 1.592 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.841 -0.184 1.725 1.00 0.00 H new ATOM 698 N LEU A 49 -1.374 -5.981 2.448 1.00 0.00 N ATOM 699 CA LEU A 49 -1.089 -5.419 3.754 1.00 0.00 C ATOM 700 C LEU A 49 0.169 -4.568 3.675 1.00 0.00 C ATOM 701 O LEU A 49 1.086 -4.887 2.910 1.00 0.00 O ATOM 702 CB LEU A 49 -0.918 -6.526 4.805 1.00 0.00 C ATOM 703 CG LEU A 49 -1.783 -7.775 4.598 1.00 0.00 C ATOM 704 CD1 LEU A 49 -1.390 -8.858 5.588 1.00 0.00 C ATOM 705 CD2 LEU A 49 -3.263 -7.442 4.733 1.00 0.00 C ATOM 0 H LEU A 49 -0.741 -6.727 2.160 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.931 -4.797 4.058 1.00 0.00 H new ATOM 0 HB2 LEU A 49 0.129 -6.829 4.820 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -1.143 -6.109 5.786 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.611 -8.145 3.587 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -2.012 -9.739 5.430 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.343 -9.122 5.441 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.533 -8.491 6.604 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.854 -8.345 4.582 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.457 -7.044 5.729 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -3.538 -6.698 3.985 1.00 0.00 H new ATOM 717 N CYS A 50 0.169 -3.453 4.396 1.00 0.00 N ATOM 718 CA CYS A 50 1.278 -2.512 4.362 1.00 0.00 C ATOM 719 C CYS A 50 2.590 -3.187 4.776 1.00 0.00 C ATOM 720 O CYS A 50 2.589 -4.302 5.304 1.00 0.00 O ATOM 721 CB CYS A 50 0.978 -1.330 5.289 1.00 0.00 C ATOM 722 SG CYS A 50 1.140 -1.709 7.060 1.00 0.00 S ATOM 0 H CYS A 50 -0.594 -3.179 5.015 1.00 0.00 H new ATOM 0 HA CYS A 50 1.394 -2.153 3.339 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.651 -0.509 5.042 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.036 -0.980 5.096 1.00 0.00 H new ATOM 0 HG CYS A 50 0.200 -1.101 7.722 1.00 0.00 H new ATOM 727 N PRO A 51 3.731 -2.500 4.585 1.00 0.00 N ATOM 728 CA PRO A 51 5.047 -3.025 4.971 1.00 0.00 C ATOM 729 C PRO A 51 5.225 -3.136 6.492 1.00 0.00 C ATOM 730 O PRO A 51 6.345 -3.279 6.987 1.00 0.00 O ATOM 731 CB PRO A 51 6.022 -1.996 4.397 1.00 0.00 C ATOM 732 CG PRO A 51 5.233 -0.739 4.307 1.00 0.00 C ATOM 733 CD PRO A 51 3.836 -1.163 3.969 1.00 0.00 C ATOM 0 HA PRO A 51 5.198 -4.038 4.598 1.00 0.00 H new ATOM 0 HB2 PRO A 51 6.892 -1.872 5.042 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.391 -2.303 3.418 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.259 -0.191 5.249 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.637 -0.076 3.542 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.096 -0.473 4.375 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.677 -1.202 2.891 1.00 0.00 H new ATOM 741 N ARG A 52 4.120 -3.076 7.226 1.00 0.00 N ATOM 742 CA ARG A 52 4.158 -3.205 8.676 1.00 0.00 C ATOM 743 C ARG A 52 3.229 -4.325 9.152 1.00 0.00 C ATOM 744 O ARG A 52 3.618 -5.142 9.989 1.00 0.00 O ATOM 745 CB ARG A 52 3.794 -1.874 9.340 1.00 0.00 C ATOM 746 CG ARG A 52 3.430 -1.994 10.810 1.00 0.00 C ATOM 747 CD ARG A 52 1.977 -1.627 11.058 1.00 0.00 C ATOM 748 NE ARG A 52 1.657 -1.586 12.484 1.00 0.00 N ATOM 749 CZ ARG A 52 0.495 -1.993 13.000 1.00 0.00 C ATOM 750 NH1 ARG A 52 -0.443 -2.503 12.213 1.00 0.00 N ATOM 751 NH2 ARG A 52 0.277 -1.903 14.305 1.00 0.00 N ATOM 0 H ARG A 52 3.186 -2.939 6.839 1.00 0.00 H new ATOM 0 HA ARG A 52 5.174 -3.469 8.969 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.635 -1.188 9.240 1.00 0.00 H new ATOM 0 HB3 ARG A 52 2.955 -1.430 8.804 1.00 0.00 H new ATOM 0 HG2 ARG A 52 3.611 -3.014 11.148 1.00 0.00 H new ATOM 0 HG3 ARG A 52 4.076 -1.343 11.400 1.00 0.00 H new ATOM 0 HD2 ARG A 52 1.768 -0.655 10.612 1.00 0.00 H new ATOM 0 HD3 ARG A 52 1.331 -2.351 10.562 1.00 0.00 H new ATOM 0 HE ARG A 52 2.365 -1.224 13.123 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -0.278 -2.585 11.210 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -1.330 -2.813 12.611 1.00 0.00 H new ATOM 0 HH21 ARG A 52 0.998 -1.522 14.917 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -0.612 -2.215 14.696 1.00 0.00 H new ATOM 765 N CYS A 53 2.032 -4.411 8.570 1.00 0.00 N ATOM 766 CA CYS A 53 1.109 -5.496 8.902 1.00 0.00 C ATOM 767 C CYS A 53 1.444 -6.753 8.102 1.00 0.00 C ATOM 768 O CYS A 53 0.726 -7.756 8.159 1.00 0.00 O ATOM 769 CB CYS A 53 -0.345 -5.091 8.642 1.00 0.00 C ATOM 770 SG CYS A 53 -0.872 -3.555 9.468 1.00 0.00 S ATOM 0 H CYS A 53 1.682 -3.751 7.875 1.00 0.00 H new ATOM 0 HA CYS A 53 1.223 -5.708 9.965 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.489 -4.976 7.568 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.997 -5.903 8.966 1.00 0.00 H new ATOM 0 HG CYS A 53 -0.232 -2.546 8.956 1.00 0.00 H new