USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 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 Single : A 7 LYS NZ :NH3+ -170:sc= -0.0162 (180deg=-0.145) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000724) USER MOD Single : A 31 CYS SG : rot 35:sc= 0.0577 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -3.14! C(o=-3.1!,f=-1.7!) USER MOD Single : A 40 CYS SG : rot 41:sc= -1.85! USER MOD Single : A 41 HIS : no HD1:sc= -0.524 X(o=-0.52,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 60 N GLY A 4 17.256 -8.773 16.467 1.00 0.00 N ATOM 61 CA GLY A 4 16.264 -9.795 16.728 1.00 0.00 C ATOM 62 C GLY A 4 15.901 -10.549 15.470 1.00 0.00 C ATOM 63 O GLY A 4 15.491 -11.708 15.521 1.00 0.00 O ATOM 0 HA2 GLY A 4 16.646 -10.492 17.474 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.370 -9.336 17.149 1.00 0.00 H new ATOM 67 N ARG A 5 16.097 -9.894 14.333 1.00 0.00 N ATOM 68 CA ARG A 5 15.755 -10.456 13.029 1.00 0.00 C ATOM 69 C ARG A 5 16.684 -11.601 12.621 1.00 0.00 C ATOM 70 O ARG A 5 16.701 -12.009 11.464 1.00 0.00 O ATOM 71 CB ARG A 5 15.751 -9.349 11.962 1.00 0.00 C ATOM 72 CG ARG A 5 17.018 -8.496 11.914 1.00 0.00 C ATOM 73 CD ARG A 5 18.148 -9.173 11.151 1.00 0.00 C ATOM 74 NE ARG A 5 19.363 -8.357 11.144 1.00 0.00 N ATOM 75 CZ ARG A 5 20.455 -8.638 10.435 1.00 0.00 C ATOM 76 NH1 ARG A 5 20.494 -9.711 9.650 1.00 0.00 N ATOM 77 NH2 ARG A 5 21.512 -7.839 10.509 1.00 0.00 N ATOM 0 H ARG A 5 16.498 -8.957 14.287 1.00 0.00 H new ATOM 0 HA ARG A 5 14.755 -10.881 13.110 1.00 0.00 H new ATOM 0 HB2 ARG A 5 15.602 -9.808 10.984 1.00 0.00 H new ATOM 0 HB3 ARG A 5 14.897 -8.695 12.141 1.00 0.00 H new ATOM 0 HG2 ARG A 5 16.790 -7.539 11.445 1.00 0.00 H new ATOM 0 HG3 ARG A 5 17.347 -8.283 12.931 1.00 0.00 H new ATOM 0 HD2 ARG A 5 18.363 -10.141 11.603 1.00 0.00 H new ATOM 0 HD3 ARG A 5 17.832 -9.363 10.125 1.00 0.00 H new ATOM 0 HE ARG A 5 19.374 -7.516 11.721 1.00 0.00 H new ATOM 0 HH11 ARG A 5 19.683 -10.327 9.587 1.00 0.00 H new ATOM 0 HH12 ARG A 5 21.335 -9.918 9.111 1.00 0.00 H new ATOM 0 HH21 ARG A 5 21.486 -7.013 11.107 1.00 0.00 H new ATOM 0 HH22 ARG A 5 22.350 -8.051 9.968 1.00 0.00 H new ATOM 91 N TRP A 6 17.461 -12.107 13.566 1.00 0.00 N ATOM 92 CA TRP A 6 18.345 -13.228 13.302 1.00 0.00 C ATOM 93 C TRP A 6 17.689 -14.525 13.763 1.00 0.00 C ATOM 94 O TRP A 6 17.630 -15.502 13.019 1.00 0.00 O ATOM 95 CB TRP A 6 19.688 -13.027 14.007 1.00 0.00 C ATOM 96 CG TRP A 6 20.733 -14.009 13.579 1.00 0.00 C ATOM 97 CD1 TRP A 6 21.053 -15.189 14.188 1.00 0.00 C ATOM 98 CD2 TRP A 6 21.597 -13.894 12.444 1.00 0.00 C ATOM 99 NE1 TRP A 6 22.061 -15.814 13.498 1.00 0.00 N ATOM 100 CE2 TRP A 6 22.413 -15.039 12.425 1.00 0.00 C ATOM 101 CE3 TRP A 6 21.758 -12.934 11.441 1.00 0.00 C ATOM 102 CZ2 TRP A 6 23.376 -15.249 11.444 1.00 0.00 C ATOM 103 CZ3 TRP A 6 22.714 -13.143 10.467 1.00 0.00 C ATOM 104 CH2 TRP A 6 23.513 -14.294 10.475 1.00 0.00 C ATOM 0 H TRP A 6 17.496 -11.757 14.524 1.00 0.00 H new ATOM 0 HA TRP A 6 18.528 -13.288 12.229 1.00 0.00 H new ATOM 0 HB2 TRP A 6 20.046 -12.017 13.810 1.00 0.00 H new ATOM 0 HB3 TRP A 6 19.541 -13.109 15.084 1.00 0.00 H new ATOM 0 HD1 TRP A 6 20.582 -15.573 15.081 1.00 0.00 H new ATOM 0 HE1 TRP A 6 22.480 -16.711 13.744 1.00 0.00 H new ATOM 0 HE3 TRP A 6 21.146 -12.045 11.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 23.994 -16.135 11.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 22.848 -12.408 9.687 1.00 0.00 H new ATOM 0 HH2 TRP A 6 24.252 -14.430 9.700 1.00 0.00 H new ATOM 115 N LYS A 7 17.181 -14.524 14.990 1.00 0.00 N ATOM 116 CA LYS A 7 16.494 -15.692 15.530 1.00 0.00 C ATOM 117 C LYS A 7 15.005 -15.628 15.197 1.00 0.00 C ATOM 118 O LYS A 7 14.369 -16.649 14.930 1.00 0.00 O ATOM 119 CB LYS A 7 16.697 -15.784 17.045 1.00 0.00 C ATOM 120 CG LYS A 7 16.046 -17.005 17.683 1.00 0.00 C ATOM 121 CD LYS A 7 16.647 -18.301 17.163 1.00 0.00 C ATOM 122 CE LYS A 7 15.928 -19.518 17.725 1.00 0.00 C ATOM 123 NZ LYS A 7 15.974 -19.559 19.210 1.00 0.00 N ATOM 0 H LYS A 7 17.231 -13.730 15.628 1.00 0.00 H new ATOM 0 HA LYS A 7 16.918 -16.586 15.072 1.00 0.00 H new ATOM 0 HB2 LYS A 7 17.766 -15.802 17.258 1.00 0.00 H new ATOM 0 HB3 LYS A 7 16.294 -14.885 17.511 1.00 0.00 H new ATOM 0 HG2 LYS A 7 16.166 -16.957 18.765 1.00 0.00 H new ATOM 0 HG3 LYS A 7 14.975 -16.994 17.480 1.00 0.00 H new ATOM 0 HD2 LYS A 7 16.593 -18.317 16.074 1.00 0.00 H new ATOM 0 HD3 LYS A 7 17.703 -18.346 17.430 1.00 0.00 H new ATOM 0 HE2 LYS A 7 14.889 -19.509 17.395 1.00 0.00 H new ATOM 0 HE3 LYS A 7 16.382 -20.424 17.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 15.625 -20.480 19.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 16.954 -19.423 19.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 15.375 -18.802 19.597 1.00 0.00 H new ATOM 137 N VAL A 8 14.456 -14.417 15.198 1.00 0.00 N ATOM 138 CA VAL A 8 13.059 -14.206 14.836 1.00 0.00 C ATOM 139 C VAL A 8 12.890 -14.355 13.322 1.00 0.00 C ATOM 140 O VAL A 8 11.777 -14.416 12.800 1.00 0.00 O ATOM 141 CB VAL A 8 12.565 -12.814 15.308 1.00 0.00 C ATOM 142 CG1 VAL A 8 11.098 -12.593 14.969 1.00 0.00 C ATOM 143 CG2 VAL A 8 12.786 -12.656 16.806 1.00 0.00 C ATOM 0 H VAL A 8 14.959 -13.565 15.446 1.00 0.00 H new ATOM 0 HA VAL A 8 12.451 -14.959 15.337 1.00 0.00 H new ATOM 0 HB VAL A 8 13.146 -12.060 14.777 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.789 -11.607 15.316 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.960 -12.658 13.890 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.493 -13.356 15.459 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.435 -11.674 17.124 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.233 -13.429 17.339 1.00 0.00 H new ATOM 0 HG23 VAL A 8 13.849 -12.751 17.029 1.00 0.00 H new ATOM 153 N ARG A 9 14.021 -14.453 12.630 1.00 0.00 N ATOM 154 CA ARG A 9 14.046 -14.659 11.192 1.00 0.00 C ATOM 155 C ARG A 9 13.296 -15.936 10.815 1.00 0.00 C ATOM 156 O ARG A 9 12.551 -15.970 9.832 1.00 0.00 O ATOM 157 CB ARG A 9 15.496 -14.734 10.725 1.00 0.00 C ATOM 158 CG ARG A 9 15.669 -15.172 9.288 1.00 0.00 C ATOM 159 CD ARG A 9 17.140 -15.244 8.916 1.00 0.00 C ATOM 160 NE ARG A 9 17.895 -16.086 9.844 1.00 0.00 N ATOM 161 CZ ARG A 9 19.210 -16.283 9.777 1.00 0.00 C ATOM 162 NH1 ARG A 9 19.926 -15.704 8.819 1.00 0.00 N ATOM 163 NH2 ARG A 9 19.807 -17.055 10.673 1.00 0.00 N ATOM 0 H ARG A 9 14.946 -14.391 13.055 1.00 0.00 H new ATOM 0 HA ARG A 9 13.548 -13.823 10.701 1.00 0.00 H new ATOM 0 HB2 ARG A 9 15.956 -13.754 10.851 1.00 0.00 H new ATOM 0 HB3 ARG A 9 16.037 -15.426 11.370 1.00 0.00 H new ATOM 0 HG2 ARG A 9 15.205 -16.148 9.143 1.00 0.00 H new ATOM 0 HG3 ARG A 9 15.156 -14.474 8.627 1.00 0.00 H new ATOM 0 HD2 ARG A 9 17.240 -15.638 7.905 1.00 0.00 H new ATOM 0 HD3 ARG A 9 17.563 -14.239 8.910 1.00 0.00 H new ATOM 0 HE ARG A 9 17.380 -16.553 10.591 1.00 0.00 H new ATOM 0 HH11 ARG A 9 19.468 -15.106 8.131 1.00 0.00 H new ATOM 0 HH12 ARG A 9 20.933 -15.858 8.772 1.00 0.00 H new ATOM 0 HH21 ARG A 9 19.259 -17.497 11.412 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.814 -17.208 10.624 1.00 0.00 H new ATOM 177 N ALA A 10 13.480 -16.976 11.621 1.00 0.00 N ATOM 178 CA ALA A 10 12.832 -18.261 11.384 1.00 0.00 C ATOM 179 C ALA A 10 11.325 -18.180 11.626 1.00 0.00 C ATOM 180 O ALA A 10 10.556 -18.985 11.099 1.00 0.00 O ATOM 181 CB ALA A 10 13.451 -19.331 12.268 1.00 0.00 C ATOM 0 H ALA A 10 14.076 -16.954 12.449 1.00 0.00 H new ATOM 0 HA ALA A 10 12.988 -18.527 10.339 1.00 0.00 H new ATOM 0 HB1 ALA A 10 12.959 -20.286 12.082 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.514 -19.420 12.042 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.325 -19.056 13.315 1.00 0.00 H new ATOM 187 N SER A 11 10.906 -17.202 12.416 1.00 0.00 N ATOM 188 CA SER A 11 9.496 -17.027 12.732 1.00 0.00 C ATOM 189 C SER A 11 8.727 -16.494 11.523 1.00 0.00 C ATOM 190 O SER A 11 7.511 -16.660 11.427 1.00 0.00 O ATOM 191 CB SER A 11 9.342 -16.083 13.925 1.00 0.00 C ATOM 192 OG SER A 11 10.057 -16.572 15.050 1.00 0.00 O ATOM 0 H SER A 11 11.524 -16.516 12.851 1.00 0.00 H new ATOM 0 HA SER A 11 9.077 -17.999 12.994 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.707 -15.091 13.659 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.287 -15.977 14.177 1.00 0.00 H new ATOM 0 HG SER A 11 9.947 -15.953 15.802 1.00 0.00 H new ATOM 198 N PHE A 12 9.447 -15.880 10.588 1.00 0.00 N ATOM 199 CA PHE A 12 8.827 -15.343 9.383 1.00 0.00 C ATOM 200 C PHE A 12 8.371 -16.457 8.454 1.00 0.00 C ATOM 201 O PHE A 12 7.565 -16.230 7.559 1.00 0.00 O ATOM 202 CB PHE A 12 9.778 -14.405 8.640 1.00 0.00 C ATOM 203 CG PHE A 12 9.970 -13.080 9.323 1.00 0.00 C ATOM 204 CD1 PHE A 12 11.051 -12.868 10.158 1.00 0.00 C ATOM 205 CD2 PHE A 12 9.067 -12.050 9.127 1.00 0.00 C ATOM 206 CE1 PHE A 12 11.230 -11.653 10.789 1.00 0.00 C ATOM 207 CE2 PHE A 12 9.239 -10.831 9.755 1.00 0.00 C ATOM 208 CZ PHE A 12 10.323 -10.632 10.587 1.00 0.00 C ATOM 0 H PHE A 12 10.456 -15.743 10.642 1.00 0.00 H new ATOM 0 HA PHE A 12 7.953 -14.773 9.699 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.747 -14.893 8.533 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.394 -14.234 7.634 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.764 -13.663 10.319 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.218 -12.200 8.476 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.079 -11.502 11.440 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.527 -10.035 9.595 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.461 -9.680 11.078 1.00 0.00 H new ATOM 218 N PHE A 13 8.878 -17.664 8.671 1.00 0.00 N ATOM 219 CA PHE A 13 8.429 -18.819 7.906 1.00 0.00 C ATOM 220 C PHE A 13 6.985 -19.145 8.260 1.00 0.00 C ATOM 221 O PHE A 13 6.236 -19.685 7.449 1.00 0.00 O ATOM 222 CB PHE A 13 9.332 -20.027 8.162 1.00 0.00 C ATOM 223 CG PHE A 13 10.691 -19.901 7.536 1.00 0.00 C ATOM 224 CD1 PHE A 13 11.667 -19.105 8.114 1.00 0.00 C ATOM 225 CD2 PHE A 13 10.991 -20.577 6.365 1.00 0.00 C ATOM 226 CE1 PHE A 13 12.916 -18.986 7.536 1.00 0.00 C ATOM 227 CE2 PHE A 13 12.238 -20.462 5.783 1.00 0.00 C ATOM 228 CZ PHE A 13 13.201 -19.665 6.370 1.00 0.00 C ATOM 0 H PHE A 13 9.596 -17.868 9.366 1.00 0.00 H new ATOM 0 HA PHE A 13 8.486 -18.577 6.845 1.00 0.00 H new ATOM 0 HB2 PHE A 13 9.447 -20.163 9.237 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.845 -20.923 7.777 1.00 0.00 H new ATOM 0 HD1 PHE A 13 11.449 -18.571 9.027 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.241 -21.201 5.902 1.00 0.00 H new ATOM 0 HE1 PHE A 13 13.668 -18.362 7.996 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.460 -20.995 4.870 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.177 -19.574 5.916 1.00 0.00 H new ATOM 238 N LYS A 14 6.601 -18.780 9.473 1.00 0.00 N ATOM 239 CA LYS A 14 5.230 -18.943 9.928 1.00 0.00 C ATOM 240 C LYS A 14 4.351 -17.860 9.321 1.00 0.00 C ATOM 241 O LYS A 14 3.193 -18.095 8.983 1.00 0.00 O ATOM 242 CB LYS A 14 5.161 -18.877 11.453 1.00 0.00 C ATOM 243 CG LYS A 14 5.852 -20.037 12.146 1.00 0.00 C ATOM 244 CD LYS A 14 5.742 -19.925 13.656 1.00 0.00 C ATOM 245 CE LYS A 14 6.148 -21.217 14.345 1.00 0.00 C ATOM 246 NZ LYS A 14 7.583 -21.547 14.127 1.00 0.00 N ATOM 0 H LYS A 14 7.226 -18.366 10.165 1.00 0.00 H new ATOM 0 HA LYS A 14 4.869 -19.920 9.606 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.613 -17.944 11.788 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.115 -18.853 11.760 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.408 -20.976 11.816 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.903 -20.062 11.857 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.375 -19.110 14.008 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.717 -19.673 13.929 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.956 -21.132 15.414 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.529 -22.034 13.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.817 -22.427 14.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.760 -21.672 13.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.176 -20.773 14.489 1.00 0.00 H new ATOM 260 N GLU A 15 4.921 -16.672 9.177 1.00 0.00 N ATOM 261 CA GLU A 15 4.212 -15.545 8.591 1.00 0.00 C ATOM 262 C GLU A 15 4.145 -15.684 7.075 1.00 0.00 C ATOM 263 O GLU A 15 3.271 -15.112 6.421 1.00 0.00 O ATOM 264 CB GLU A 15 4.893 -14.239 8.985 1.00 0.00 C ATOM 265 CG GLU A 15 4.863 -13.986 10.480 1.00 0.00 C ATOM 266 CD GLU A 15 5.586 -12.721 10.875 1.00 0.00 C ATOM 267 OE1 GLU A 15 5.132 -11.623 10.482 1.00 0.00 O ATOM 268 OE2 GLU A 15 6.594 -12.815 11.600 1.00 0.00 O ATOM 0 H GLU A 15 5.879 -16.464 9.460 1.00 0.00 H new ATOM 0 HA GLU A 15 3.191 -15.534 8.974 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.929 -14.258 8.645 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.404 -13.411 8.471 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.827 -13.926 10.813 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.315 -14.833 10.996 1.00 0.00 H new ATOM 469 N VAL A 30 -11.153 -3.419 0.670 1.00 0.00 N ATOM 470 CA VAL A 30 -12.366 -3.032 -0.018 1.00 0.00 C ATOM 471 C VAL A 30 -12.771 -1.646 0.436 1.00 0.00 C ATOM 472 O VAL A 30 -13.377 -1.480 1.493 1.00 0.00 O ATOM 473 CB VAL A 30 -13.531 -4.003 0.266 1.00 0.00 C ATOM 474 CG1 VAL A 30 -14.609 -3.864 -0.797 1.00 0.00 C ATOM 475 CG2 VAL A 30 -13.043 -5.439 0.370 1.00 0.00 C ATOM 0 HA VAL A 30 -12.160 -3.053 -1.088 1.00 0.00 H new ATOM 0 HB VAL A 30 -13.965 -3.738 1.230 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -15.423 -4.556 -0.582 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -14.991 -2.843 -0.797 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.187 -4.093 -1.775 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.889 -6.097 0.570 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.570 -5.731 -0.568 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.320 -5.520 1.182 1.00 0.00 H new ATOM 485 N CYS A 31 -12.416 -0.657 -0.355 1.00 0.00 N ATOM 486 CA CYS A 31 -12.703 0.722 -0.019 1.00 0.00 C ATOM 487 C CYS A 31 -13.918 1.233 -0.771 1.00 0.00 C ATOM 488 O CYS A 31 -14.023 1.073 -1.990 1.00 0.00 O ATOM 489 CB CYS A 31 -11.493 1.606 -0.310 1.00 0.00 C ATOM 490 SG CYS A 31 -10.839 1.442 -1.988 1.00 0.00 S ATOM 0 H CYS A 31 -11.925 -0.783 -1.240 1.00 0.00 H new ATOM 0 HA CYS A 31 -12.924 0.764 1.048 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.769 2.647 -0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.702 1.365 0.401 1.00 0.00 H new ATOM 0 HG CYS A 31 -11.818 1.230 -2.816 1.00 0.00 H new ATOM 496 N VAL A 32 -14.834 1.837 -0.035 1.00 0.00 N ATOM 497 CA VAL A 32 -16.016 2.451 -0.617 1.00 0.00 C ATOM 498 C VAL A 32 -16.284 3.774 0.056 1.00 0.00 C ATOM 499 O VAL A 32 -15.910 3.971 1.210 1.00 0.00 O ATOM 500 CB VAL A 32 -17.269 1.562 -0.501 1.00 0.00 C ATOM 501 CG1 VAL A 32 -17.306 0.560 -1.638 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.315 0.855 0.847 1.00 0.00 C ATOM 0 H VAL A 32 -14.781 1.916 0.981 1.00 0.00 H new ATOM 0 HA VAL A 32 -15.811 2.592 -1.678 1.00 0.00 H new ATOM 0 HB VAL A 32 -18.151 2.199 -0.571 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -18.196 -0.063 -1.545 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -17.332 1.091 -2.590 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -16.417 -0.069 -1.597 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -18.209 0.234 0.902 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -16.431 0.228 0.959 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -17.338 1.596 1.646 1.00 0.00 H new ATOM 512 N TYR A 33 -16.916 4.681 -0.658 1.00 0.00 N ATOM 513 CA TYR A 33 -17.160 6.002 -0.116 1.00 0.00 C ATOM 514 C TYR A 33 -18.468 6.010 0.647 1.00 0.00 C ATOM 515 O TYR A 33 -19.530 6.328 0.115 1.00 0.00 O ATOM 516 CB TYR A 33 -17.139 7.051 -1.223 1.00 0.00 C ATOM 517 CG TYR A 33 -15.856 6.996 -2.024 1.00 0.00 C ATOM 518 CD1 TYR A 33 -14.650 7.389 -1.454 1.00 0.00 C ATOM 519 CD2 TYR A 33 -15.842 6.525 -3.330 1.00 0.00 C ATOM 520 CE1 TYR A 33 -13.470 7.313 -2.164 1.00 0.00 C ATOM 521 CE2 TYR A 33 -14.665 6.451 -4.046 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.481 6.845 -3.460 1.00 0.00 C ATOM 523 OH TYR A 33 -12.303 6.763 -4.168 1.00 0.00 O ATOM 0 H TYR A 33 -17.267 4.532 -1.604 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.363 6.258 0.581 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -17.989 6.896 -1.887 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.253 8.043 -0.786 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -14.637 7.759 -0.440 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -16.766 6.212 -3.792 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -12.541 7.619 -1.706 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -14.671 6.086 -5.062 1.00 0.00 H new ATOM 0 HH TYR A 33 -12.484 6.412 -5.065 1.00 0.00 H new ATOM 533 N ARG A 34 -18.354 5.663 1.912 1.00 0.00 N ATOM 534 CA ARG A 34 -19.485 5.522 2.795 1.00 0.00 C ATOM 535 C ARG A 34 -19.555 6.740 3.705 1.00 0.00 C ATOM 536 O ARG A 34 -18.646 6.978 4.502 1.00 0.00 O ATOM 537 CB ARG A 34 -19.326 4.223 3.590 1.00 0.00 C ATOM 538 CG ARG A 34 -20.429 3.945 4.585 1.00 0.00 C ATOM 539 CD ARG A 34 -20.221 2.604 5.270 1.00 0.00 C ATOM 540 NE ARG A 34 -21.293 2.300 6.212 1.00 0.00 N ATOM 541 CZ ARG A 34 -21.579 1.075 6.647 1.00 0.00 C ATOM 542 NH1 ARG A 34 -20.868 0.032 6.230 1.00 0.00 N ATOM 543 NH2 ARG A 34 -22.580 0.893 7.496 1.00 0.00 N ATOM 0 H ARG A 34 -17.458 5.469 2.359 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.419 5.467 2.236 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -19.271 3.390 2.889 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -18.376 4.255 4.123 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -20.458 4.738 5.332 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -21.393 3.951 4.076 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -20.165 1.817 4.518 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -19.267 2.610 5.796 1.00 0.00 H new ATOM 0 HE ARG A 34 -21.859 3.075 6.559 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -20.099 0.168 5.574 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -21.091 -0.905 6.566 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -23.130 1.691 7.815 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -22.801 -0.045 7.831 1.00 0.00 H new ATOM 557 N ASN A 35 -20.626 7.520 3.555 1.00 0.00 N ATOM 558 CA ASN A 35 -20.770 8.819 4.228 1.00 0.00 C ATOM 559 C ASN A 35 -19.743 9.797 3.676 1.00 0.00 C ATOM 560 O ASN A 35 -19.387 10.778 4.329 1.00 0.00 O ATOM 561 CB ASN A 35 -20.596 8.720 5.751 1.00 0.00 C ATOM 562 CG ASN A 35 -21.433 7.635 6.383 1.00 0.00 C ATOM 563 OD1 ASN A 35 -22.585 7.847 6.758 1.00 0.00 O ATOM 564 ND2 ASN A 35 -20.841 6.463 6.519 1.00 0.00 N ATOM 0 H ASN A 35 -21.420 7.273 2.964 1.00 0.00 H new ATOM 0 HA ASN A 35 -21.784 9.168 4.032 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -19.546 8.536 5.978 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -20.856 9.678 6.202 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -21.341 5.686 6.951 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -19.883 6.334 6.192 1.00 0.00 H new ATOM 571 N GLY A 36 -19.258 9.515 2.475 1.00 0.00 N ATOM 572 CA GLY A 36 -18.218 10.330 1.891 1.00 0.00 C ATOM 573 C GLY A 36 -16.842 9.930 2.378 1.00 0.00 C ATOM 574 O GLY A 36 -15.835 10.498 1.953 1.00 0.00 O ATOM 0 H GLY A 36 -19.568 8.735 1.896 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -18.257 10.244 0.805 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -18.398 11.377 2.135 1.00 0.00 H new ATOM 578 N VAL A 37 -16.789 8.947 3.268 1.00 0.00 N ATOM 579 CA VAL A 37 -15.521 8.481 3.805 1.00 0.00 C ATOM 580 C VAL A 37 -15.081 7.228 3.072 1.00 0.00 C ATOM 581 O VAL A 37 -15.887 6.343 2.802 1.00 0.00 O ATOM 582 CB VAL A 37 -15.628 8.175 5.314 1.00 0.00 C ATOM 583 CG1 VAL A 37 -14.275 7.786 5.891 1.00 0.00 C ATOM 584 CG2 VAL A 37 -16.213 9.359 6.067 1.00 0.00 C ATOM 0 H VAL A 37 -17.608 8.459 3.631 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.787 9.274 3.664 1.00 0.00 H new ATOM 0 HB VAL A 37 -16.302 7.327 5.435 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -14.380 7.576 6.955 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -13.904 6.897 5.381 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.570 8.606 5.751 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -16.278 9.119 7.128 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -15.572 10.230 5.931 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -17.209 9.578 5.683 1.00 0.00 H new ATOM 594 N ARG A 38 -13.807 7.167 2.739 1.00 0.00 N ATOM 595 CA ARG A 38 -13.261 6.018 2.042 1.00 0.00 C ATOM 596 C ARG A 38 -13.040 4.874 3.027 1.00 0.00 C ATOM 597 O ARG A 38 -11.975 4.744 3.631 1.00 0.00 O ATOM 598 CB ARG A 38 -11.961 6.404 1.330 1.00 0.00 C ATOM 599 CG ARG A 38 -11.300 5.256 0.581 1.00 0.00 C ATOM 600 CD ARG A 38 -10.151 5.745 -0.285 1.00 0.00 C ATOM 601 NE ARG A 38 -9.451 4.639 -0.941 1.00 0.00 N ATOM 602 CZ ARG A 38 -8.843 4.731 -2.126 1.00 0.00 C ATOM 603 NH1 ARG A 38 -8.838 5.881 -2.793 1.00 0.00 N ATOM 604 NH2 ARG A 38 -8.235 3.669 -2.638 1.00 0.00 N ATOM 0 H ARG A 38 -13.128 7.901 2.940 1.00 0.00 H new ATOM 0 HA ARG A 38 -13.968 5.681 1.284 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.170 7.210 0.627 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.259 6.796 2.066 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.931 4.519 1.294 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.039 4.754 -0.043 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.533 6.432 -1.041 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.447 6.306 0.329 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.426 3.739 -0.461 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -9.301 6.701 -2.400 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.371 5.944 -3.698 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -8.233 2.786 -2.127 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.769 3.735 -3.543 1.00 0.00 H new ATOM 618 N VAL A 39 -14.074 4.061 3.184 1.00 0.00 N ATOM 619 CA VAL A 39 -14.077 2.978 4.152 1.00 0.00 C ATOM 620 C VAL A 39 -13.492 1.729 3.548 1.00 0.00 C ATOM 621 O VAL A 39 -14.029 1.177 2.590 1.00 0.00 O ATOM 622 CB VAL A 39 -15.506 2.671 4.633 1.00 0.00 C ATOM 623 CG1 VAL A 39 -15.506 1.713 5.811 1.00 0.00 C ATOM 624 CG2 VAL A 39 -16.222 3.952 4.980 1.00 0.00 C ATOM 0 H VAL A 39 -14.935 4.135 2.642 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.472 3.297 5.001 1.00 0.00 H new ATOM 0 HB VAL A 39 -16.039 2.180 3.819 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -16.532 1.520 6.123 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -15.033 0.776 5.518 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -14.952 2.155 6.639 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -17.232 3.724 5.319 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -15.681 4.468 5.773 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -16.271 4.592 4.099 1.00 0.00 H new ATOM 634 N CYS A 40 -12.396 1.297 4.115 1.00 0.00 N ATOM 635 CA CYS A 40 -11.713 0.113 3.652 1.00 0.00 C ATOM 636 C CYS A 40 -11.977 -1.037 4.611 1.00 0.00 C ATOM 637 O CYS A 40 -11.608 -0.977 5.784 1.00 0.00 O ATOM 638 CB CYS A 40 -10.223 0.388 3.552 1.00 0.00 C ATOM 639 SG CYS A 40 -9.818 1.926 2.693 1.00 0.00 S ATOM 0 H CYS A 40 -11.950 1.754 4.910 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.086 -0.160 2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.802 0.423 4.557 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -9.744 -0.443 3.034 1.00 0.00 H new ATOM 0 HG CYS A 40 -10.654 2.855 3.049 1.00 0.00 H new ATOM 645 N HIS A 41 -12.627 -2.069 4.114 1.00 0.00 N ATOM 646 CA HIS A 41 -12.997 -3.210 4.942 1.00 0.00 C ATOM 647 C HIS A 41 -12.411 -4.500 4.400 1.00 0.00 C ATOM 648 O HIS A 41 -11.890 -4.534 3.283 1.00 0.00 O ATOM 649 CB HIS A 41 -14.519 -3.349 5.091 1.00 0.00 C ATOM 650 CG HIS A 41 -15.281 -3.507 3.809 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.653 -4.735 3.310 1.00 0.00 N ATOM 652 CD2 HIS A 41 -15.784 -2.588 2.951 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.353 -4.564 2.206 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.446 -3.271 1.966 1.00 0.00 N ATOM 0 H HIS A 41 -12.913 -2.146 3.138 1.00 0.00 H new ATOM 0 HA HIS A 41 -12.578 -3.021 5.930 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.727 -4.210 5.726 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -14.897 -2.470 5.612 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -15.682 -1.516 3.029 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -16.778 -5.350 1.600 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -16.932 -2.848 1.175 1.00 0.00 H new