USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 219 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.0421 X(o=-0.042,f=-0.2) USER MOD Single : A 22 LYS NZ :NH3+ -118:sc= -0.053 (180deg=-0.493) USER MOD Single : A 23 SER OG : rot -68:sc= -1.64! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -1.47! C(o=-1.5!,f=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 -8.979 6.489 -3.715 1.00 0.00 N ATOM 17 CA CYS A 2 -7.742 6.164 -2.946 1.00 0.00 C ATOM 18 C CYS A 2 -7.981 4.926 -2.073 1.00 0.00 C ATOM 19 O CYS A 2 -9.074 4.398 -2.006 1.00 0.00 O ATOM 20 CB CYS A 2 -7.464 7.439 -2.120 1.00 0.00 C ATOM 21 SG CYS A 2 -7.307 7.087 -0.346 1.00 0.00 S ATOM 0 HA CYS A 2 -6.886 5.913 -3.572 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.548 7.909 -2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.271 8.154 -2.277 1.00 0.00 H new ATOM 26 N VAL A 3 -6.959 4.461 -1.408 1.00 0.00 N ATOM 27 CA VAL A 3 -7.113 3.261 -0.541 1.00 0.00 C ATOM 28 C VAL A 3 -6.343 3.461 0.767 1.00 0.00 C ATOM 29 O VAL A 3 -5.614 4.422 0.924 1.00 0.00 O ATOM 30 CB VAL A 3 -6.511 2.117 -1.351 1.00 0.00 C ATOM 31 CG1 VAL A 3 -6.829 0.785 -0.669 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.107 2.122 -2.762 1.00 0.00 C ATOM 0 H VAL A 3 -6.022 4.862 -1.429 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.151 3.067 -0.272 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.430 2.245 -1.412 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.399 -0.032 -1.248 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.406 0.780 0.335 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.910 0.656 -0.608 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.677 1.305 -3.341 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.188 1.994 -2.701 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.881 3.070 -3.249 1.00 0.00 H new ATOM 42 N ARG A 4 -6.497 2.565 1.701 1.00 0.00 N ATOM 43 CA ARG A 4 -5.772 2.715 2.997 1.00 0.00 C ATOM 44 C ARG A 4 -4.746 1.592 3.182 1.00 0.00 C ATOM 45 O ARG A 4 -4.562 0.750 2.326 1.00 0.00 O ATOM 46 CB ARG A 4 -6.849 2.649 4.085 1.00 0.00 C ATOM 47 CG ARG A 4 -7.894 1.586 3.733 1.00 0.00 C ATOM 48 CD ARG A 4 -7.196 0.248 3.474 1.00 0.00 C ATOM 49 NE ARG A 4 -8.302 -0.739 3.335 1.00 0.00 N ATOM 50 CZ ARG A 4 -8.592 -1.535 4.328 1.00 0.00 C ATOM 51 NH1 ARG A 4 -7.819 -2.554 4.590 1.00 0.00 N ATOM 52 NH2 ARG A 4 -9.649 -1.311 5.056 1.00 0.00 N ATOM 0 H ARG A 4 -7.090 1.739 1.626 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.217 3.652 3.037 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.391 2.415 5.046 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.330 3.621 4.190 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.611 1.482 4.547 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.456 1.892 2.850 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.586 0.288 2.571 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.531 -0.017 4.296 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.832 -0.793 2.465 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.991 -2.726 4.019 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.043 -3.178 5.365 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.250 -0.513 4.850 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.875 -1.933 5.832 1.00 0.00 H new ATOM 66 N PHE A 5 -4.072 1.587 4.300 1.00 0.00 N ATOM 67 CA PHE A 5 -3.041 0.543 4.571 1.00 0.00 C ATOM 68 C PHE A 5 -3.491 -0.834 4.067 1.00 0.00 C ATOM 69 O PHE A 5 -4.573 -1.298 4.369 1.00 0.00 O ATOM 70 CB PHE A 5 -2.897 0.532 6.094 1.00 0.00 C ATOM 71 CG PHE A 5 -1.445 0.341 6.463 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.618 -0.452 5.660 1.00 0.00 C ATOM 73 CD2 PHE A 5 -0.926 0.963 7.605 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.729 -0.626 6.001 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.421 0.789 7.946 1.00 0.00 C ATOM 76 CZ PHE A 5 1.249 -0.004 7.143 1.00 0.00 C ATOM 0 H PHE A 5 -4.193 2.271 5.047 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.103 0.759 4.060 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.269 1.468 6.512 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.500 -0.270 6.521 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.018 -0.930 4.778 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.565 1.577 8.223 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.367 -1.240 5.383 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.821 1.267 8.828 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.289 -0.136 7.404 1.00 0.00 H new ATOM 86 N TRP A 6 -2.651 -1.492 3.312 1.00 0.00 N ATOM 87 CA TRP A 6 -3.000 -2.848 2.794 1.00 0.00 C ATOM 88 C TRP A 6 -4.252 -2.794 1.925 1.00 0.00 C ATOM 89 O TRP A 6 -5.333 -3.167 2.333 1.00 0.00 O ATOM 90 CB TRP A 6 -3.221 -3.696 4.043 1.00 0.00 C ATOM 91 CG TRP A 6 -2.054 -3.518 4.960 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.093 -2.894 6.158 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.673 -3.947 4.769 1.00 0.00 C ATOM 94 NE1 TRP A 6 -0.827 -2.912 6.713 1.00 0.00 N ATOM 95 CE2 TRP A 6 0.082 -3.551 5.896 1.00 0.00 C ATOM 96 CE3 TRP A 6 -0.011 -4.638 3.736 1.00 0.00 C ATOM 97 CZ2 TRP A 6 1.446 -3.829 5.998 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.362 -4.917 3.835 1.00 0.00 C ATOM 99 CH2 TRP A 6 2.089 -4.514 4.964 1.00 0.00 C ATOM 0 H TRP A 6 -1.733 -1.147 3.030 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.218 -3.262 2.158 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.143 -3.398 4.543 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.331 -4.746 3.772 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.970 -2.453 6.608 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.593 -2.502 7.617 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.562 -4.955 2.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.001 -3.517 6.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.861 -5.445 3.036 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.144 -4.733 5.034 1.00 0.00 H new ATOM 110 N GLY A 7 -4.093 -2.341 0.717 1.00 0.00 N ATOM 111 CA GLY A 7 -5.237 -2.263 -0.226 1.00 0.00 C ATOM 112 C GLY A 7 -4.731 -2.591 -1.630 1.00 0.00 C ATOM 113 O GLY A 7 -3.782 -2.003 -2.105 1.00 0.00 O ATOM 0 H GLY A 7 -3.204 -2.016 0.337 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.019 -2.963 0.068 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.678 -1.266 -0.205 1.00 0.00 H new ATOM 117 N LYS A 8 -5.342 -3.537 -2.288 1.00 0.00 N ATOM 118 CA LYS A 8 -4.883 -3.922 -3.657 1.00 0.00 C ATOM 119 C LYS A 8 -4.440 -2.681 -4.442 1.00 0.00 C ATOM 120 O LYS A 8 -5.185 -1.739 -4.617 1.00 0.00 O ATOM 121 CB LYS A 8 -6.100 -4.578 -4.319 1.00 0.00 C ATOM 122 CG LYS A 8 -7.194 -3.532 -4.546 1.00 0.00 C ATOM 123 CD LYS A 8 -8.449 -4.216 -5.095 1.00 0.00 C ATOM 124 CE LYS A 8 -9.437 -3.150 -5.582 1.00 0.00 C ATOM 125 NZ LYS A 8 -9.911 -3.639 -6.906 1.00 0.00 N ATOM 0 H LYS A 8 -6.142 -4.063 -1.937 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.027 -4.596 -3.628 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.811 -5.027 -5.269 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.479 -5.383 -3.689 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.424 -3.023 -3.610 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.846 -2.772 -5.245 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.184 -4.884 -5.915 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.911 -4.829 -4.321 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.266 -3.033 -4.885 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.955 -2.176 -5.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.592 -2.961 -7.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.101 -3.734 -7.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.372 -4.564 -6.790 1.00 0.00 H new ATOM 139 N CYS A 9 -3.216 -2.673 -4.897 1.00 0.00 N ATOM 140 CA CYS A 9 -2.704 -1.493 -5.650 1.00 0.00 C ATOM 141 C CYS A 9 -1.782 -1.949 -6.788 1.00 0.00 C ATOM 142 O CYS A 9 -0.724 -2.499 -6.562 1.00 0.00 O ATOM 143 CB CYS A 9 -1.925 -0.683 -4.608 1.00 0.00 C ATOM 144 SG CYS A 9 -0.806 0.484 -5.431 1.00 0.00 S ATOM 0 H CYS A 9 -2.548 -3.434 -4.779 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.501 -0.910 -6.111 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.619 -0.141 -3.965 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.354 -1.355 -3.967 1.00 0.00 H new ATOM 202 N ASP A 14 -2.786 3.566 -6.713 1.00 0.00 N ATOM 203 CA ASP A 14 -4.202 3.147 -6.520 1.00 0.00 C ATOM 204 C ASP A 14 -4.688 3.575 -5.132 1.00 0.00 C ATOM 205 O ASP A 14 -5.846 3.890 -4.938 1.00 0.00 O ATOM 206 CB ASP A 14 -4.185 1.623 -6.639 1.00 0.00 C ATOM 207 CG ASP A 14 -5.599 1.080 -6.432 1.00 0.00 C ATOM 208 OD1 ASP A 14 -6.073 0.369 -7.304 1.00 0.00 O ATOM 209 OD2 ASP A 14 -6.185 1.381 -5.406 1.00 0.00 O ATOM 0 HA ASP A 14 -4.874 3.601 -7.248 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.811 1.328 -7.619 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.508 1.197 -5.898 1.00 0.00 H new ATOM 215 N CYS A 15 -3.809 3.590 -4.168 1.00 0.00 N ATOM 216 CA CYS A 15 -4.210 3.997 -2.791 1.00 0.00 C ATOM 217 C CYS A 15 -4.091 5.514 -2.629 1.00 0.00 C ATOM 218 O CYS A 15 -4.014 6.250 -3.592 1.00 0.00 O ATOM 219 CB CYS A 15 -3.231 3.273 -1.864 1.00 0.00 C ATOM 220 SG CYS A 15 -1.546 3.839 -2.200 1.00 0.00 S ATOM 0 H CYS A 15 -2.827 3.337 -4.275 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.246 3.740 -2.568 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.490 3.466 -0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.301 2.196 -2.015 1.00 0.00 H new ATOM 225 N CYS A 16 -4.077 5.984 -1.414 1.00 0.00 N ATOM 226 CA CYS A 16 -3.971 7.454 -1.181 1.00 0.00 C ATOM 227 C CYS A 16 -2.521 7.921 -1.362 1.00 0.00 C ATOM 228 O CYS A 16 -1.600 7.137 -1.257 1.00 0.00 O ATOM 229 CB CYS A 16 -4.406 7.651 0.267 1.00 0.00 C ATOM 230 SG CYS A 16 -6.011 8.485 0.314 1.00 0.00 S ATOM 0 H CYS A 16 -4.134 5.414 -0.570 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.581 8.025 -1.881 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.471 6.687 0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.663 8.241 0.803 1.00 0.00 H new ATOM 235 N PRO A 17 -2.365 9.197 -1.629 1.00 0.00 N ATOM 236 CA PRO A 17 -1.017 9.781 -1.823 1.00 0.00 C ATOM 237 C PRO A 17 -0.177 9.626 -0.557 1.00 0.00 C ATOM 238 O PRO A 17 1.015 9.850 -0.557 1.00 0.00 O ATOM 239 CB PRO A 17 -1.323 11.259 -2.086 1.00 0.00 C ATOM 240 CG PRO A 17 -2.849 11.466 -2.038 1.00 0.00 C ATOM 241 CD PRO A 17 -3.521 10.117 -1.750 1.00 0.00 C ATOM 0 HA PRO A 17 -0.449 9.305 -2.623 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.834 11.884 -1.339 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.932 11.558 -3.058 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.108 12.189 -1.265 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.205 11.871 -2.985 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.113 10.146 -0.835 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.193 9.819 -2.555 1.00 0.00 H new ATOM 249 N HIS A 18 -0.797 9.259 0.530 1.00 0.00 N ATOM 250 CA HIS A 18 -0.037 9.108 1.797 1.00 0.00 C ATOM 251 C HIS A 18 0.482 7.677 1.937 1.00 0.00 C ATOM 252 O HIS A 18 0.864 7.247 3.007 1.00 0.00 O ATOM 253 CB HIS A 18 -1.043 9.435 2.889 1.00 0.00 C ATOM 254 CG HIS A 18 -0.565 10.641 3.644 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.408 10.640 5.022 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.200 11.894 3.222 1.00 0.00 C ATOM 257 CE1 HIS A 18 0.037 11.863 5.376 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.182 12.665 4.317 1.00 0.00 N ATOM 0 H HIS A 18 -1.795 9.058 0.593 1.00 0.00 H new ATOM 0 HA HIS A 18 0.837 9.757 1.842 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.023 9.627 2.453 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.155 8.587 3.565 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.208 12.231 2.196 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.250 12.158 6.393 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.503 13.633 4.312 1.00 0.00 H new ATOM 267 N LEU A 19 0.495 6.938 0.864 1.00 0.00 N ATOM 268 CA LEU A 19 0.988 5.533 0.933 1.00 0.00 C ATOM 269 C LEU A 19 1.783 5.185 -0.329 1.00 0.00 C ATOM 270 O LEU A 19 1.874 5.965 -1.257 1.00 0.00 O ATOM 271 CB LEU A 19 -0.273 4.673 1.018 1.00 0.00 C ATOM 272 CG LEU A 19 -1.001 4.953 2.335 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.304 5.701 2.050 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.318 3.627 3.028 1.00 0.00 C ATOM 0 H LEU A 19 0.186 7.245 -0.058 1.00 0.00 H new ATOM 0 HA LEU A 19 1.652 5.374 1.783 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.930 4.889 0.175 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.010 3.617 0.954 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.367 5.562 2.980 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.822 5.900 2.988 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.081 6.644 1.552 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.940 5.093 1.407 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.837 3.822 3.967 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.953 3.021 2.382 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.390 3.091 3.230 1.00 0.00 H new ATOM 286 N ALA A 20 2.351 4.013 -0.367 1.00 0.00 N ATOM 287 CA ALA A 20 3.133 3.591 -1.562 1.00 0.00 C ATOM 288 C ALA A 20 2.692 2.188 -1.984 1.00 0.00 C ATOM 289 O ALA A 20 2.127 1.446 -1.204 1.00 0.00 O ATOM 290 CB ALA A 20 4.591 3.584 -1.100 1.00 0.00 C ATOM 0 H ALA A 20 2.307 3.324 0.384 1.00 0.00 H new ATOM 0 HA ALA A 20 2.988 4.250 -2.418 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.233 3.282 -1.927 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.872 4.583 -0.768 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.708 2.881 -0.275 1.00 0.00 H new ATOM 296 N CYS A 21 2.936 1.814 -3.209 1.00 0.00 N ATOM 297 CA CYS A 21 2.516 0.459 -3.663 1.00 0.00 C ATOM 298 C CYS A 21 3.645 -0.549 -3.448 1.00 0.00 C ATOM 299 O CYS A 21 4.543 -0.678 -4.255 1.00 0.00 O ATOM 300 CB CYS A 21 2.206 0.627 -5.149 1.00 0.00 C ATOM 301 SG CYS A 21 0.921 -0.547 -5.634 1.00 0.00 S ATOM 0 H CYS A 21 3.406 2.384 -3.912 1.00 0.00 H new ATOM 0 HA CYS A 21 1.657 0.080 -3.109 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.876 1.646 -5.349 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.107 0.461 -5.740 1.00 0.00 H new ATOM 306 N LYS A 22 3.599 -1.271 -2.361 1.00 0.00 N ATOM 307 CA LYS A 22 4.660 -2.278 -2.076 1.00 0.00 C ATOM 308 C LYS A 22 4.374 -2.961 -0.736 1.00 0.00 C ATOM 309 O LYS A 22 4.509 -2.366 0.314 1.00 0.00 O ATOM 310 CB LYS A 22 5.962 -1.480 -2.006 1.00 0.00 C ATOM 311 CG LYS A 22 5.776 -0.279 -1.078 1.00 0.00 C ATOM 312 CD LYS A 22 6.941 0.696 -1.270 1.00 0.00 C ATOM 313 CE LYS A 22 8.217 0.086 -0.684 1.00 0.00 C ATOM 314 NZ LYS A 22 8.072 0.232 0.791 1.00 0.00 N ATOM 0 H LYS A 22 2.867 -1.206 -1.654 1.00 0.00 H new ATOM 0 HA LYS A 22 4.709 -3.059 -2.835 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.770 -2.114 -1.640 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.248 -1.142 -3.002 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.831 0.219 -1.294 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.732 -0.610 -0.041 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.080 0.909 -2.330 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.720 1.645 -0.780 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.321 -0.961 -0.969 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.105 0.604 -1.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.835 0.837 1.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.152 0.665 1.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.128 -0.705 1.240 1.00 0.00 H new ATOM 328 N SER A 23 3.969 -4.200 -0.764 1.00 0.00 N ATOM 329 CA SER A 23 3.664 -4.907 0.516 1.00 0.00 C ATOM 330 C SER A 23 4.774 -5.901 0.862 1.00 0.00 C ATOM 331 O SER A 23 5.639 -6.193 0.061 1.00 0.00 O ATOM 332 CB SER A 23 2.351 -5.648 0.268 1.00 0.00 C ATOM 333 OG SER A 23 1.953 -5.473 -1.087 1.00 0.00 O ATOM 0 H SER A 23 3.836 -4.753 -1.611 1.00 0.00 H new ATOM 0 HA SER A 23 3.590 -4.210 1.351 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.473 -6.709 0.488 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.577 -5.271 0.937 1.00 0.00 H new ATOM 0 HG SER A 23 1.703 -4.537 -1.236 1.00 0.00 H new ATOM 339 N LYS A 24 4.746 -6.430 2.057 1.00 0.00 N ATOM 340 CA LYS A 24 5.787 -7.416 2.468 1.00 0.00 C ATOM 341 C LYS A 24 5.141 -8.786 2.650 1.00 0.00 C ATOM 342 O LYS A 24 5.609 -9.619 3.402 1.00 0.00 O ATOM 343 CB LYS A 24 6.337 -6.889 3.795 1.00 0.00 C ATOM 344 CG LYS A 24 6.543 -5.376 3.696 1.00 0.00 C ATOM 345 CD LYS A 24 7.949 -5.016 4.180 1.00 0.00 C ATOM 346 CE LYS A 24 8.098 -5.409 5.653 1.00 0.00 C ATOM 347 NZ LYS A 24 8.721 -4.225 6.308 1.00 0.00 N ATOM 0 H LYS A 24 4.045 -6.221 2.768 1.00 0.00 H new ATOM 0 HA LYS A 24 6.580 -7.528 1.728 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.646 -7.121 4.605 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.281 -7.381 4.031 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.407 -5.047 2.666 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.797 -4.857 4.297 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.696 -5.533 3.577 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.125 -3.947 4.058 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.131 -5.643 6.099 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.723 -6.295 5.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.855 -4.419 7.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.643 -4.030 5.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.101 -3.398 6.193 1.00 0.00 H new ATOM 361 N TRP A 25 4.067 -9.018 1.956 1.00 0.00 N ATOM 362 CA TRP A 25 3.365 -10.322 2.057 1.00 0.00 C ATOM 363 C TRP A 25 2.223 -10.352 1.029 1.00 0.00 C ATOM 364 O TRP A 25 2.228 -11.181 0.145 1.00 0.00 O ATOM 365 CB TRP A 25 2.872 -10.405 3.505 1.00 0.00 C ATOM 366 CG TRP A 25 1.652 -11.266 3.584 1.00 0.00 C ATOM 367 CD1 TRP A 25 0.540 -10.972 4.295 1.00 0.00 C ATOM 368 CD2 TRP A 25 1.405 -12.552 2.946 1.00 0.00 C ATOM 369 NE1 TRP A 25 -0.375 -11.999 4.135 1.00 0.00 N ATOM 370 CE2 TRP A 25 0.112 -12.996 3.313 1.00 0.00 C ATOM 371 CE3 TRP A 25 2.169 -13.370 2.092 1.00 0.00 C ATOM 372 CZ2 TRP A 25 -0.404 -14.206 2.849 1.00 0.00 C ATOM 373 CZ3 TRP A 25 1.652 -14.590 1.625 1.00 0.00 C ATOM 374 CH2 TRP A 25 0.369 -15.005 2.002 1.00 0.00 C ATOM 0 H TRP A 25 3.640 -8.350 1.314 1.00 0.00 H new ATOM 0 HA TRP A 25 3.997 -11.182 1.835 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.657 -10.814 4.142 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.646 -9.406 3.878 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.390 -10.083 4.890 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -1.297 -12.017 4.571 1.00 0.00 H new ATOM 0 HE3 TRP A 25 3.159 -13.058 1.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.394 -14.523 3.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.247 -15.211 0.972 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -0.024 -15.943 1.638 1.00 0.00 H new ATOM 385 N PRO A 26 1.296 -9.429 1.143 1.00 0.00 N ATOM 386 CA PRO A 26 0.190 -9.351 0.162 1.00 0.00 C ATOM 387 C PRO A 26 0.765 -9.097 -1.238 1.00 0.00 C ATOM 388 O PRO A 26 0.079 -9.238 -2.231 1.00 0.00 O ATOM 389 CB PRO A 26 -0.605 -8.132 0.641 1.00 0.00 C ATOM 390 CG PRO A 26 0.091 -7.546 1.882 1.00 0.00 C ATOM 391 CD PRO A 26 1.287 -8.438 2.245 1.00 0.00 C ATOM 0 HA PRO A 26 -0.412 -10.258 0.099 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.662 -7.383 -0.149 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.628 -8.419 0.882 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.426 -6.528 1.682 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.608 -7.493 2.717 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.217 -7.871 2.288 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.158 -8.914 3.217 1.00 0.00 H new ATOM 399 N ARG A 27 2.020 -8.704 -1.300 1.00 0.00 N ATOM 400 CA ARG A 27 2.698 -8.408 -2.605 1.00 0.00 C ATOM 401 C ARG A 27 1.693 -7.990 -3.679 1.00 0.00 C ATOM 402 O ARG A 27 1.706 -8.494 -4.784 1.00 0.00 O ATOM 403 CB ARG A 27 3.421 -9.700 -3.008 1.00 0.00 C ATOM 404 CG ARG A 27 2.496 -10.903 -2.826 1.00 0.00 C ATOM 405 CD ARG A 27 2.791 -11.948 -3.904 1.00 0.00 C ATOM 406 NE ARG A 27 1.456 -12.503 -4.269 1.00 0.00 N ATOM 407 CZ ARG A 27 1.362 -13.707 -4.766 1.00 0.00 C ATOM 408 NH1 ARG A 27 1.742 -13.943 -5.992 1.00 0.00 N ATOM 409 NH2 ARG A 27 0.886 -14.678 -4.032 1.00 0.00 N ATOM 0 H ARG A 27 2.614 -8.574 -0.481 1.00 0.00 H new ATOM 0 HA ARG A 27 3.392 -7.574 -2.502 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.745 -9.635 -4.047 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.318 -9.827 -2.402 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.639 -11.337 -1.836 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.455 -10.586 -2.888 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.282 -11.499 -4.767 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.455 -12.727 -3.529 1.00 0.00 H new ATOM 0 HE ARG A 27 0.616 -11.942 -4.130 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.114 -13.186 -6.565 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.667 -14.885 -6.377 1.00 0.00 H new ATOM 0 HH21 ARG A 27 0.589 -14.494 -3.074 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.811 -15.619 -4.418 1.00 0.00 H new ATOM 423 N ASN A 28 0.832 -7.065 -3.362 1.00 0.00 N ATOM 424 CA ASN A 28 -0.170 -6.606 -4.365 1.00 0.00 C ATOM 425 C ASN A 28 -1.078 -5.526 -3.770 1.00 0.00 C ATOM 426 O ASN A 28 -2.224 -5.402 -4.148 1.00 0.00 O ATOM 427 CB ASN A 28 -0.985 -7.850 -4.719 1.00 0.00 C ATOM 428 CG ASN A 28 -2.071 -7.476 -5.731 1.00 0.00 C ATOM 429 OD1 ASN A 28 -3.192 -7.939 -5.637 1.00 0.00 O ATOM 430 ND2 ASN A 28 -1.783 -6.655 -6.702 1.00 0.00 N ATOM 0 H ASN A 28 0.778 -6.607 -2.452 1.00 0.00 H new ATOM 0 HA ASN A 28 0.308 -6.167 -5.240 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.334 -8.618 -5.135 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.438 -8.269 -3.821 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -2.498 -6.400 -7.384 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.843 -6.267 -6.780 1.00 0.00 H new ATOM 437 N ILE A 29 -0.582 -4.738 -2.850 1.00 0.00 N ATOM 438 CA ILE A 29 -1.443 -3.670 -2.257 1.00 0.00 C ATOM 439 C ILE A 29 -0.634 -2.400 -1.998 1.00 0.00 C ATOM 440 O ILE A 29 0.493 -2.261 -2.429 1.00 0.00 O ATOM 441 CB ILE A 29 -1.966 -4.246 -0.942 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.806 -4.423 0.049 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.614 -5.607 -1.205 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.452 -3.081 0.696 1.00 0.00 C ATOM 0 H ILE A 29 0.370 -4.786 -2.487 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.254 -3.393 -2.930 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.701 -3.561 -0.519 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.082 -5.144 0.818 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.065 -4.827 -0.468 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.988 -6.019 -0.268 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.442 -5.487 -1.904 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.875 -6.286 -1.631 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.372 -3.221 1.396 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.155 -2.372 -0.077 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.320 -2.694 1.230 1.00 0.00 H new ATOM 456 N CYS A 30 -1.214 -1.475 -1.288 1.00 0.00 N ATOM 457 CA CYS A 30 -0.513 -0.203 -0.973 1.00 0.00 C ATOM 458 C CYS A 30 -0.360 -0.074 0.543 1.00 0.00 C ATOM 459 O CYS A 30 -1.330 -0.114 1.276 1.00 0.00 O ATOM 460 CB CYS A 30 -1.440 0.883 -1.518 1.00 0.00 C ATOM 461 SG CYS A 30 -0.464 2.142 -2.381 1.00 0.00 S ATOM 0 H CYS A 30 -2.158 -1.548 -0.908 1.00 0.00 H new ATOM 0 HA CYS A 30 0.486 -0.141 -1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.169 0.444 -2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.000 1.339 -0.702 1.00 0.00 H new ATOM 466 N VAL A 31 0.840 0.071 1.027 1.00 0.00 N ATOM 467 CA VAL A 31 1.025 0.185 2.501 1.00 0.00 C ATOM 468 C VAL A 31 1.323 1.628 2.903 1.00 0.00 C ATOM 469 O VAL A 31 1.850 2.405 2.136 1.00 0.00 O ATOM 470 CB VAL A 31 2.219 -0.706 2.830 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.905 -2.146 2.426 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.444 -0.209 2.063 1.00 0.00 C ATOM 0 H VAL A 31 1.695 0.115 0.473 1.00 0.00 H new ATOM 0 HA VAL A 31 0.126 -0.115 3.039 1.00 0.00 H new ATOM 0 HB VAL A 31 2.422 -0.670 3.900 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.757 -2.784 2.660 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.029 -2.495 2.973 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.704 -2.188 1.355 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.300 -0.843 2.295 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.243 -0.248 0.992 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.663 0.818 2.354 1.00 0.00 H new ATOM 482 N TRP A 32 0.993 1.982 4.109 1.00 0.00 N ATOM 483 CA TRP A 32 1.251 3.366 4.589 1.00 0.00 C ATOM 484 C TRP A 32 2.764 3.587 4.746 1.00 0.00 C ATOM 485 O TRP A 32 3.490 2.701 5.153 1.00 0.00 O ATOM 486 CB TRP A 32 0.514 3.423 5.934 1.00 0.00 C ATOM 487 CG TRP A 32 1.324 4.147 6.965 1.00 0.00 C ATOM 488 CD1 TRP A 32 2.095 3.549 7.902 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.460 5.582 7.175 1.00 0.00 C ATOM 490 NE1 TRP A 32 2.694 4.525 8.676 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.333 5.796 8.268 1.00 0.00 C ATOM 492 CE3 TRP A 32 0.913 6.708 6.531 1.00 0.00 C ATOM 493 CZ2 TRP A 32 2.654 7.081 8.704 1.00 0.00 C ATOM 494 CZ3 TRP A 32 1.235 8.002 6.970 1.00 0.00 C ATOM 495 CH2 TRP A 32 2.103 8.188 8.055 1.00 0.00 C ATOM 0 H TRP A 32 0.551 1.366 4.791 1.00 0.00 H new ATOM 0 HA TRP A 32 0.908 4.145 3.908 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.446 3.923 5.805 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.302 2.411 6.279 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.222 2.484 8.025 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.325 4.331 9.453 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.242 6.576 5.695 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.325 7.219 9.539 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.811 8.860 6.469 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.345 9.186 8.389 1.00 0.00 H new ATOM 506 N ASP A 33 3.240 4.761 4.432 1.00 0.00 N ATOM 507 CA ASP A 33 4.699 5.035 4.568 1.00 0.00 C ATOM 508 C ASP A 33 5.071 5.193 6.047 1.00 0.00 C ATOM 509 O ASP A 33 4.927 6.251 6.624 1.00 0.00 O ATOM 510 CB ASP A 33 4.932 6.346 3.815 1.00 0.00 C ATOM 511 CG ASP A 33 4.156 7.474 4.499 1.00 0.00 C ATOM 512 OD1 ASP A 33 4.776 8.245 5.213 1.00 0.00 O ATOM 513 OD2 ASP A 33 2.956 7.547 4.298 1.00 0.00 O ATOM 0 H ASP A 33 2.682 5.542 4.087 1.00 0.00 H new ATOM 0 HA ASP A 33 5.309 4.224 4.170 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.996 6.582 3.796 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.609 6.245 2.779 1.00 0.00 H new