USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=1 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= -0.0358 X(o=-0.036,f=-0.0089) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -87:sc= -0.346 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0.189 X(o=0.19,f=0) USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 -9.338 6.669 -3.195 1.00 0.00 N ATOM 17 CA CYS A 2 -8.030 6.050 -2.847 1.00 0.00 C ATOM 18 C CYS A 2 -8.234 4.901 -1.854 1.00 0.00 C ATOM 19 O CYS A 2 -9.348 4.510 -1.563 1.00 0.00 O ATOM 20 CB CYS A 2 -7.197 7.192 -2.259 1.00 0.00 C ATOM 21 SG CYS A 2 -7.468 7.368 -0.480 1.00 0.00 S ATOM 0 HA CYS A 2 -7.527 5.607 -3.706 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.140 7.007 -2.450 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.453 8.125 -2.760 1.00 0.00 H new ATOM 26 N VAL A 3 -7.171 4.346 -1.347 1.00 0.00 N ATOM 27 CA VAL A 3 -7.308 3.211 -0.392 1.00 0.00 C ATOM 28 C VAL A 3 -6.461 3.464 0.859 1.00 0.00 C ATOM 29 O VAL A 3 -5.665 4.382 0.903 1.00 0.00 O ATOM 30 CB VAL A 3 -6.788 1.993 -1.161 1.00 0.00 C ATOM 31 CG1 VAL A 3 -7.230 0.713 -0.453 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.356 2.002 -2.588 1.00 0.00 C ATOM 0 H VAL A 3 -6.212 4.628 -1.552 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.334 3.074 -0.052 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.699 2.033 -1.201 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.859 -0.153 -1.002 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.828 0.700 0.560 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.319 0.677 -0.412 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.984 1.134 -3.133 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.445 1.966 -2.547 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.043 2.913 -3.099 1.00 0.00 H new ATOM 42 N ARG A 4 -6.630 2.663 1.879 1.00 0.00 N ATOM 43 CA ARG A 4 -5.835 2.865 3.125 1.00 0.00 C ATOM 44 C ARG A 4 -4.752 1.789 3.257 1.00 0.00 C ATOM 45 O ARG A 4 -4.490 1.040 2.336 1.00 0.00 O ATOM 46 CB ARG A 4 -6.846 2.752 4.271 1.00 0.00 C ATOM 47 CG ARG A 4 -7.376 1.316 4.356 1.00 0.00 C ATOM 48 CD ARG A 4 -7.841 1.026 5.786 1.00 0.00 C ATOM 49 NE ARG A 4 -7.199 -0.270 6.141 1.00 0.00 N ATOM 50 CZ ARG A 4 -7.771 -1.073 6.997 1.00 0.00 C ATOM 51 NH1 ARG A 4 -8.956 -1.560 6.742 1.00 0.00 N ATOM 52 NH2 ARG A 4 -7.160 -1.389 8.104 1.00 0.00 N ATOM 0 H ARG A 4 -7.283 1.880 1.902 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.322 3.827 3.126 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.374 3.032 5.213 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.672 3.445 4.110 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.203 1.181 3.659 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.596 0.612 4.066 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.536 1.819 6.469 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.927 0.957 5.842 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.310 -0.531 5.714 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.433 -1.313 5.875 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.404 -2.187 7.410 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.234 -1.009 8.302 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.607 -2.016 8.772 1.00 0.00 H new ATOM 66 N PHE A 5 -4.120 1.719 4.395 1.00 0.00 N ATOM 67 CA PHE A 5 -3.046 0.706 4.605 1.00 0.00 C ATOM 68 C PHE A 5 -3.468 -0.661 4.052 1.00 0.00 C ATOM 69 O PHE A 5 -4.552 -1.142 4.318 1.00 0.00 O ATOM 70 CB PHE A 5 -2.869 0.634 6.123 1.00 0.00 C ATOM 71 CG PHE A 5 -1.409 0.454 6.457 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.606 -0.377 5.667 1.00 0.00 C ATOM 73 CD2 PHE A 5 -0.856 1.113 7.562 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.746 -0.548 5.979 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.498 0.942 7.875 1.00 0.00 C ATOM 76 CZ PHE A 5 1.300 0.112 7.082 1.00 0.00 C ATOM 0 H PHE A 5 -4.302 2.324 5.195 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.124 0.977 4.091 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.248 1.545 6.587 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.449 -0.195 6.528 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.032 -0.887 4.815 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.474 1.754 8.173 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.364 -1.190 5.368 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.924 1.450 8.728 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.345 -0.019 7.321 1.00 0.00 H new ATOM 86 N TRP A 6 -2.611 -1.290 3.293 1.00 0.00 N ATOM 87 CA TRP A 6 -2.945 -2.632 2.730 1.00 0.00 C ATOM 88 C TRP A 6 -4.164 -2.549 1.818 1.00 0.00 C ATOM 89 O TRP A 6 -5.234 -3.028 2.133 1.00 0.00 O ATOM 90 CB TRP A 6 -3.218 -3.513 3.950 1.00 0.00 C ATOM 91 CG TRP A 6 -2.071 -3.377 4.899 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.126 -2.760 6.101 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.700 -3.844 4.741 1.00 0.00 C ATOM 94 NE1 TRP A 6 -0.876 -2.819 6.690 1.00 0.00 N ATOM 95 CE2 TRP A 6 0.036 -3.476 5.892 1.00 0.00 C ATOM 96 CE3 TRP A 6 -0.030 -4.544 3.722 1.00 0.00 C ATOM 97 CZ2 TRP A 6 1.388 -3.792 6.028 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.331 -4.863 3.855 1.00 0.00 C ATOM 99 CH2 TRP A 6 2.039 -4.485 5.007 1.00 0.00 C ATOM 0 H TRP A 6 -1.691 -0.932 3.037 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.140 -3.034 2.115 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.148 -3.213 4.434 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.338 -4.553 3.647 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.002 -2.297 6.531 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.656 -2.424 7.604 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.566 -4.838 2.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.927 -3.502 6.918 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.836 -5.402 3.067 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.086 -4.730 5.103 1.00 0.00 H new ATOM 110 N GLY A 7 -3.992 -1.949 0.674 1.00 0.00 N ATOM 111 CA GLY A 7 -5.114 -1.834 -0.291 1.00 0.00 C ATOM 112 C GLY A 7 -4.607 -2.210 -1.684 1.00 0.00 C ATOM 113 O GLY A 7 -3.635 -1.667 -2.165 1.00 0.00 O ATOM 0 H GLY A 7 -3.114 -1.531 0.366 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.933 -2.491 0.002 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.506 -0.817 -0.294 1.00 0.00 H new ATOM 117 N LYS A 8 -5.254 -3.146 -2.325 1.00 0.00 N ATOM 118 CA LYS A 8 -4.810 -3.580 -3.684 1.00 0.00 C ATOM 119 C LYS A 8 -4.302 -2.380 -4.486 1.00 0.00 C ATOM 120 O LYS A 8 -4.992 -1.396 -4.667 1.00 0.00 O ATOM 121 CB LYS A 8 -6.056 -4.175 -4.342 1.00 0.00 C ATOM 122 CG LYS A 8 -7.261 -3.269 -4.070 1.00 0.00 C ATOM 123 CD LYS A 8 -8.348 -3.536 -5.114 1.00 0.00 C ATOM 124 CE LYS A 8 -8.846 -2.209 -5.686 1.00 0.00 C ATOM 125 NZ LYS A 8 -10.273 -2.449 -6.035 1.00 0.00 N ATOM 0 H LYS A 8 -6.075 -3.632 -1.965 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.992 -4.299 -3.637 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.899 -4.277 -5.416 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.244 -5.175 -3.951 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.650 -3.455 -3.069 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.958 -2.223 -4.105 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.953 -4.163 -5.913 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.176 -4.082 -4.661 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.748 -1.404 -4.958 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.269 -1.917 -6.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.683 -1.581 -6.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.335 -3.215 -6.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.799 -2.719 -5.179 1.00 0.00 H new ATOM 139 N CYS A 9 -3.084 -2.453 -4.945 1.00 0.00 N ATOM 140 CA CYS A 9 -2.496 -1.326 -5.713 1.00 0.00 C ATOM 141 C CYS A 9 -1.462 -1.858 -6.712 1.00 0.00 C ATOM 142 O CYS A 9 -0.792 -2.840 -6.459 1.00 0.00 O ATOM 143 CB CYS A 9 -1.824 -0.463 -4.640 1.00 0.00 C ATOM 144 SG CYS A 9 -0.648 0.675 -5.415 1.00 0.00 S ATOM 0 H CYS A 9 -2.466 -3.255 -4.818 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.232 -0.769 -6.293 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.577 0.099 -4.088 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.308 -1.098 -3.920 1.00 0.00 H new ATOM 202 N ASP A 14 -2.819 3.734 -7.610 1.00 0.00 N ATOM 203 CA ASP A 14 -3.937 3.270 -6.736 1.00 0.00 C ATOM 204 C ASP A 14 -3.719 3.742 -5.299 1.00 0.00 C ATOM 205 O ASP A 14 -2.834 4.523 -5.019 1.00 0.00 O ATOM 206 CB ASP A 14 -3.900 1.744 -6.808 1.00 0.00 C ATOM 207 CG ASP A 14 -4.456 1.282 -8.158 1.00 0.00 C ATOM 208 OD1 ASP A 14 -4.475 2.087 -9.074 1.00 0.00 O ATOM 209 OD2 ASP A 14 -4.854 0.132 -8.251 1.00 0.00 O ATOM 0 HA ASP A 14 -4.899 3.668 -7.059 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.877 1.388 -6.683 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.488 1.317 -5.995 1.00 0.00 H new ATOM 215 N CYS A 15 -4.534 3.266 -4.392 1.00 0.00 N ATOM 216 CA CYS A 15 -4.420 3.664 -2.956 1.00 0.00 C ATOM 217 C CYS A 15 -4.222 5.178 -2.807 1.00 0.00 C ATOM 218 O CYS A 15 -4.135 5.910 -3.771 1.00 0.00 O ATOM 219 CB CYS A 15 -3.231 2.866 -2.390 1.00 0.00 C ATOM 220 SG CYS A 15 -1.658 3.700 -2.727 1.00 0.00 S ATOM 0 H CYS A 15 -5.287 2.607 -4.590 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.334 3.440 -2.406 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.355 2.739 -1.315 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.218 1.869 -2.829 1.00 0.00 H new ATOM 225 N CYS A 16 -4.178 5.650 -1.593 1.00 0.00 N ATOM 226 CA CYS A 16 -4.009 7.113 -1.355 1.00 0.00 C ATOM 227 C CYS A 16 -2.537 7.525 -1.490 1.00 0.00 C ATOM 228 O CYS A 16 -1.648 6.728 -1.262 1.00 0.00 O ATOM 229 CB CYS A 16 -4.495 7.316 0.072 1.00 0.00 C ATOM 230 SG CYS A 16 -5.887 8.476 0.107 1.00 0.00 S ATOM 0 H CYS A 16 -4.252 5.082 -0.749 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.559 7.717 -2.076 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.799 6.360 0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.681 7.696 0.689 1.00 0.00 H new ATOM 235 N PRO A 17 -2.328 8.769 -1.855 1.00 0.00 N ATOM 236 CA PRO A 17 -0.954 9.306 -2.019 1.00 0.00 C ATOM 237 C PRO A 17 -0.188 9.254 -0.698 1.00 0.00 C ATOM 238 O PRO A 17 1.006 9.467 -0.655 1.00 0.00 O ATOM 239 CB PRO A 17 -1.205 10.761 -2.427 1.00 0.00 C ATOM 240 CG PRO A 17 -2.726 11.003 -2.491 1.00 0.00 C ATOM 241 CD PRO A 17 -3.450 9.701 -2.121 1.00 0.00 C ATOM 0 HA PRO A 17 -0.357 8.744 -2.738 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.745 11.439 -1.709 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.749 10.965 -3.396 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.010 11.801 -1.805 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.015 11.324 -3.492 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.088 9.827 -1.246 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.087 9.347 -2.932 1.00 0.00 H new ATOM 249 N HIS A 18 -0.871 9.002 0.381 1.00 0.00 N ATOM 250 CA HIS A 18 -0.178 8.968 1.692 1.00 0.00 C ATOM 251 C HIS A 18 0.444 7.593 1.934 1.00 0.00 C ATOM 252 O HIS A 18 1.003 7.326 2.981 1.00 0.00 O ATOM 253 CB HIS A 18 -1.268 9.270 2.710 1.00 0.00 C ATOM 254 CG HIS A 18 -0.929 10.553 3.410 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.898 10.668 4.790 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.607 11.794 2.919 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.568 11.940 5.082 1.00 0.00 C ATOM 258 NE2 HIS A 18 -0.379 12.668 3.978 1.00 0.00 N ATOM 0 H HIS A 18 -1.874 8.819 0.411 1.00 0.00 H new ATOM 0 HA HIS A 18 0.642 9.684 1.752 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.235 9.354 2.215 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.348 8.456 3.430 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.541 12.052 1.872 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.468 12.325 6.086 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -0.122 13.654 3.923 1.00 0.00 H new ATOM 267 N LEU A 19 0.357 6.715 0.971 1.00 0.00 N ATOM 268 CA LEU A 19 0.950 5.362 1.145 1.00 0.00 C ATOM 269 C LEU A 19 1.846 5.020 -0.047 1.00 0.00 C ATOM 270 O LEU A 19 2.129 5.852 -0.886 1.00 0.00 O ATOM 271 CB LEU A 19 -0.243 4.407 1.203 1.00 0.00 C ATOM 272 CG LEU A 19 -1.181 4.819 2.336 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.353 5.621 1.768 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.713 3.565 3.031 1.00 0.00 C ATOM 0 H LEU A 19 -0.099 6.878 0.073 1.00 0.00 H new ATOM 0 HA LEU A 19 1.569 5.298 2.040 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.778 4.420 0.253 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.104 3.386 1.359 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.637 5.434 3.053 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.020 5.914 2.579 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.975 6.513 1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.900 5.008 1.051 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.383 3.854 3.841 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.257 2.953 2.311 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.879 2.993 3.437 1.00 0.00 H new ATOM 286 N ALA A 20 2.278 3.795 -0.131 1.00 0.00 N ATOM 287 CA ALA A 20 3.145 3.375 -1.267 1.00 0.00 C ATOM 288 C ALA A 20 2.683 2.004 -1.765 1.00 0.00 C ATOM 289 O ALA A 20 2.077 1.250 -1.036 1.00 0.00 O ATOM 290 CB ALA A 20 4.556 3.290 -0.681 1.00 0.00 C ATOM 0 H ALA A 20 2.067 3.060 0.544 1.00 0.00 H new ATOM 0 HA ALA A 20 3.106 4.064 -2.111 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.255 2.985 -1.459 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.848 4.266 -0.293 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.571 2.559 0.127 1.00 0.00 H new ATOM 296 N CYS A 21 2.951 1.680 -2.998 1.00 0.00 N ATOM 297 CA CYS A 21 2.503 0.362 -3.528 1.00 0.00 C ATOM 298 C CYS A 21 3.552 -0.719 -3.241 1.00 0.00 C ATOM 299 O CYS A 21 4.171 -1.250 -4.144 1.00 0.00 O ATOM 300 CB CYS A 21 2.352 0.593 -5.030 1.00 0.00 C ATOM 301 SG CYS A 21 1.016 -0.442 -5.675 1.00 0.00 S ATOM 0 H CYS A 21 3.459 2.267 -3.660 1.00 0.00 H new ATOM 0 HA CYS A 21 1.577 0.016 -3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.138 1.644 -5.226 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.286 0.357 -5.540 1.00 0.00 H new ATOM 306 N LYS A 22 3.751 -1.055 -1.994 1.00 0.00 N ATOM 307 CA LYS A 22 4.754 -2.108 -1.650 1.00 0.00 C ATOM 308 C LYS A 22 4.256 -2.946 -0.467 1.00 0.00 C ATOM 309 O LYS A 22 3.991 -2.431 0.600 1.00 0.00 O ATOM 310 CB LYS A 22 6.022 -1.346 -1.259 1.00 0.00 C ATOM 311 CG LYS A 22 6.261 -0.192 -2.237 1.00 0.00 C ATOM 312 CD LYS A 22 7.765 0.073 -2.357 1.00 0.00 C ATOM 313 CE LYS A 22 8.284 0.680 -1.051 1.00 0.00 C ATOM 314 NZ LYS A 22 9.575 -0.015 -0.793 1.00 0.00 N ATOM 0 H LYS A 22 3.262 -0.646 -1.197 1.00 0.00 H new ATOM 0 HA LYS A 22 4.928 -2.792 -2.481 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.926 -0.960 -0.244 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.878 -2.021 -1.264 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.845 -0.437 -3.214 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.749 0.705 -1.889 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.292 -0.856 -2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.960 0.751 -3.188 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.427 1.757 -1.145 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.580 0.522 -0.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.994 0.347 0.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.407 -1.037 -0.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.227 0.159 -1.584 1.00 0.00 H new ATOM 328 N SER A 23 4.127 -4.236 -0.644 1.00 0.00 N ATOM 329 CA SER A 23 3.646 -5.094 0.477 1.00 0.00 C ATOM 330 C SER A 23 4.751 -6.049 0.937 1.00 0.00 C ATOM 331 O SER A 23 5.750 -6.227 0.269 1.00 0.00 O ATOM 332 CB SER A 23 2.484 -5.892 -0.103 1.00 0.00 C ATOM 333 OG SER A 23 2.591 -5.926 -1.519 1.00 0.00 O ATOM 0 H SER A 23 4.333 -4.729 -1.513 1.00 0.00 H new ATOM 0 HA SER A 23 3.353 -4.499 1.342 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.490 -6.906 0.297 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.537 -5.440 0.190 1.00 0.00 H new ATOM 0 HG SER A 23 2.153 -5.136 -1.899 1.00 0.00 H new ATOM 339 N LYS A 24 4.567 -6.676 2.066 1.00 0.00 N ATOM 340 CA LYS A 24 5.592 -7.637 2.569 1.00 0.00 C ATOM 341 C LYS A 24 4.973 -9.034 2.660 1.00 0.00 C ATOM 342 O LYS A 24 5.326 -9.832 3.507 1.00 0.00 O ATOM 343 CB LYS A 24 5.984 -7.123 3.954 1.00 0.00 C ATOM 344 CG LYS A 24 4.725 -6.879 4.786 1.00 0.00 C ATOM 345 CD LYS A 24 4.882 -7.540 6.158 1.00 0.00 C ATOM 346 CE LYS A 24 3.907 -8.715 6.272 1.00 0.00 C ATOM 347 NZ LYS A 24 4.108 -9.249 7.648 1.00 0.00 N ATOM 0 H LYS A 24 3.749 -6.565 2.665 1.00 0.00 H new ATOM 0 HA LYS A 24 6.461 -7.707 1.915 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.627 -7.848 4.453 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.556 -6.200 3.862 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.556 -5.809 4.904 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.853 -7.285 4.273 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.906 -7.889 6.291 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.688 -6.814 6.948 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.878 -8.390 6.121 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.115 -9.475 5.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.473 -10.058 7.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.095 -9.557 7.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.896 -8.505 8.343 1.00 0.00 H new ATOM 361 N TRP A 25 4.049 -9.327 1.787 1.00 0.00 N ATOM 362 CA TRP A 25 3.385 -10.662 1.799 1.00 0.00 C ATOM 363 C TRP A 25 2.310 -10.714 0.699 1.00 0.00 C ATOM 364 O TRP A 25 2.392 -11.536 -0.192 1.00 0.00 O ATOM 365 CB TRP A 25 2.786 -10.806 3.207 1.00 0.00 C ATOM 366 CG TRP A 25 1.604 -11.723 3.176 1.00 0.00 C ATOM 367 CD1 TRP A 25 0.396 -11.455 3.726 1.00 0.00 C ATOM 368 CD2 TRP A 25 1.494 -13.046 2.574 1.00 0.00 C ATOM 369 NE1 TRP A 25 -0.444 -12.530 3.502 1.00 0.00 N ATOM 370 CE2 TRP A 25 0.185 -13.535 2.797 1.00 0.00 C ATOM 371 CE3 TRP A 25 2.395 -13.862 1.867 1.00 0.00 C ATOM 372 CZ2 TRP A 25 -0.216 -14.789 2.334 1.00 0.00 C ATOM 373 CZ3 TRP A 25 1.994 -15.125 1.398 1.00 0.00 C ATOM 374 CH2 TRP A 25 0.690 -15.587 1.632 1.00 0.00 C ATOM 0 H TRP A 25 3.722 -8.692 1.058 1.00 0.00 H new ATOM 0 HA TRP A 25 4.072 -11.483 1.592 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.539 -11.195 3.892 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.487 -9.828 3.584 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.132 -10.550 4.253 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -1.412 -12.575 3.820 1.00 0.00 H new ATOM 0 HE3 TRP A 25 3.401 -13.516 1.683 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.221 -15.140 2.517 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.693 -15.743 0.855 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.387 -16.558 1.270 1.00 0.00 H new ATOM 385 N PRO A 26 1.344 -9.825 0.771 1.00 0.00 N ATOM 386 CA PRO A 26 0.278 -9.782 -0.259 1.00 0.00 C ATOM 387 C PRO A 26 0.906 -9.605 -1.641 1.00 0.00 C ATOM 388 O PRO A 26 0.569 -10.288 -2.586 1.00 0.00 O ATOM 389 CB PRO A 26 -0.524 -8.539 0.135 1.00 0.00 C ATOM 390 CG PRO A 26 0.128 -7.909 1.382 1.00 0.00 C ATOM 391 CD PRO A 26 1.254 -8.830 1.866 1.00 0.00 C ATOM 0 HA PRO A 26 -0.331 -10.685 -0.307 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.540 -7.823 -0.686 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.560 -8.807 0.344 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.524 -6.922 1.144 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.614 -7.774 2.169 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.191 -8.290 2.002 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.014 -9.297 2.821 1.00 0.00 H new ATOM 399 N ARG A 27 1.832 -8.697 -1.747 1.00 0.00 N ATOM 400 CA ARG A 27 2.515 -8.460 -3.048 1.00 0.00 C ATOM 401 C ARG A 27 1.516 -7.960 -4.084 1.00 0.00 C ATOM 402 O ARG A 27 1.444 -8.462 -5.188 1.00 0.00 O ATOM 403 CB ARG A 27 3.085 -9.820 -3.452 1.00 0.00 C ATOM 404 CG ARG A 27 3.774 -10.471 -2.250 1.00 0.00 C ATOM 405 CD ARG A 27 5.275 -10.182 -2.303 1.00 0.00 C ATOM 406 NE ARG A 27 5.374 -8.696 -2.324 1.00 0.00 N ATOM 407 CZ ARG A 27 6.255 -8.110 -3.090 1.00 0.00 C ATOM 408 NH1 ARG A 27 7.383 -8.706 -3.362 1.00 0.00 N ATOM 409 NH2 ARG A 27 6.008 -6.926 -3.579 1.00 0.00 N ATOM 0 H ARG A 27 2.149 -8.103 -0.981 1.00 0.00 H new ATOM 0 HA ARG A 27 3.295 -7.702 -2.974 1.00 0.00 H new ATOM 0 HB2 ARG A 27 2.286 -10.465 -3.818 1.00 0.00 H new ATOM 0 HB3 ARG A 27 3.796 -9.698 -4.269 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.351 -10.085 -1.322 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.600 -11.547 -2.256 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.790 -10.601 -1.438 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.732 -10.622 -3.190 1.00 0.00 H new ATOM 0 HE ARG A 27 4.753 -8.136 -1.740 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.577 -9.630 -2.977 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.071 -8.248 -3.960 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.127 -6.459 -3.363 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.695 -6.468 -4.177 1.00 0.00 H new ATOM 423 N ASN A 28 0.745 -6.973 -3.729 1.00 0.00 N ATOM 424 CA ASN A 28 -0.260 -6.429 -4.685 1.00 0.00 C ATOM 425 C ASN A 28 -1.117 -5.368 -3.994 1.00 0.00 C ATOM 426 O ASN A 28 -2.289 -5.233 -4.282 1.00 0.00 O ATOM 427 CB ASN A 28 -1.126 -7.624 -5.086 1.00 0.00 C ATOM 428 CG ASN A 28 -1.403 -7.572 -6.590 1.00 0.00 C ATOM 429 OD1 ASN A 28 -2.519 -7.322 -7.002 1.00 0.00 O ATOM 430 ND2 ASN A 28 -0.431 -7.797 -7.427 1.00 0.00 N ATOM 0 H ASN A 28 0.766 -6.518 -2.817 1.00 0.00 H new ATOM 0 HA ASN A 28 0.210 -5.959 -5.549 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.620 -8.555 -4.831 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.065 -7.609 -4.532 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -0.605 -7.764 -8.432 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.504 -8.006 -7.078 1.00 0.00 H new ATOM 437 N ILE A 29 -0.551 -4.617 -3.083 1.00 0.00 N ATOM 438 CA ILE A 29 -1.357 -3.575 -2.386 1.00 0.00 C ATOM 439 C ILE A 29 -0.530 -2.317 -2.126 1.00 0.00 C ATOM 440 O ILE A 29 0.570 -2.160 -2.618 1.00 0.00 O ATOM 441 CB ILE A 29 -1.777 -4.206 -1.066 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.566 -4.278 -0.128 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.286 -5.629 -1.320 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.420 -2.972 0.652 1.00 0.00 C ATOM 0 H ILE A 29 0.425 -4.681 -2.795 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.211 -3.268 -2.989 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.565 -3.604 -0.614 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.683 -5.112 0.564 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.339 -4.468 -0.705 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.587 -6.082 -0.375 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.141 -5.594 -1.995 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.492 -6.224 -1.771 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.444 -3.038 1.314 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.281 -2.146 -0.045 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.319 -2.800 1.244 1.00 0.00 H new ATOM 456 N CYS A 30 -1.068 -1.420 -1.350 1.00 0.00 N ATOM 457 CA CYS A 30 -0.351 -0.159 -1.030 1.00 0.00 C ATOM 458 C CYS A 30 -0.209 -0.013 0.492 1.00 0.00 C ATOM 459 O CYS A 30 -1.184 0.152 1.199 1.00 0.00 O ATOM 460 CB CYS A 30 -1.262 0.930 -1.588 1.00 0.00 C ATOM 461 SG CYS A 30 -0.280 2.370 -2.082 1.00 0.00 S ATOM 0 H CYS A 30 -1.988 -1.510 -0.918 1.00 0.00 H new ATOM 0 HA CYS A 30 0.655 -0.118 -1.448 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.817 0.547 -2.445 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.996 1.221 -0.837 1.00 0.00 H new ATOM 466 N VAL A 31 0.991 -0.075 1.005 1.00 0.00 N ATOM 467 CA VAL A 31 1.170 0.055 2.484 1.00 0.00 C ATOM 468 C VAL A 31 1.518 1.494 2.868 1.00 0.00 C ATOM 469 O VAL A 31 2.404 2.102 2.303 1.00 0.00 O ATOM 470 CB VAL A 31 2.325 -0.875 2.852 1.00 0.00 C ATOM 471 CG1 VAL A 31 2.008 -2.298 2.399 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.609 -0.390 2.177 1.00 0.00 C ATOM 0 H VAL A 31 1.850 -0.209 0.471 1.00 0.00 H new ATOM 0 HA VAL A 31 0.253 -0.205 3.012 1.00 0.00 H new ATOM 0 HB VAL A 31 2.462 -0.868 3.933 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.835 -2.957 2.664 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.098 -2.642 2.891 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.864 -2.312 1.319 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.432 -1.054 2.441 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.474 -0.391 1.095 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.837 0.621 2.513 1.00 0.00 H new ATOM 482 N TRP A 32 0.836 2.027 3.842 1.00 0.00 N ATOM 483 CA TRP A 32 1.119 3.417 4.298 1.00 0.00 C ATOM 484 C TRP A 32 2.635 3.676 4.298 1.00 0.00 C ATOM 485 O TRP A 32 3.423 2.806 4.614 1.00 0.00 O ATOM 486 CB TRP A 32 0.524 3.455 5.716 1.00 0.00 C ATOM 487 CG TRP A 32 1.394 4.238 6.651 1.00 0.00 C ATOM 488 CD1 TRP A 32 2.358 3.707 7.439 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.398 5.672 6.909 1.00 0.00 C ATOM 490 NE1 TRP A 32 2.951 4.722 8.166 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.394 5.952 7.874 1.00 0.00 C ATOM 492 CE3 TRP A 32 0.642 6.747 6.409 1.00 0.00 C ATOM 493 CZ2 TRP A 32 2.632 7.252 8.326 1.00 0.00 C ATOM 494 CZ3 TRP A 32 0.877 8.055 6.859 1.00 0.00 C ATOM 495 CH2 TRP A 32 1.870 8.306 7.816 1.00 0.00 C ATOM 0 H TRP A 32 0.087 1.554 4.347 1.00 0.00 H new ATOM 0 HA TRP A 32 0.693 4.188 3.656 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.471 3.899 5.683 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.407 2.438 6.091 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.621 2.661 7.491 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.707 4.580 8.836 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -0.126 6.564 5.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.398 7.441 9.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.290 8.872 6.466 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.046 9.315 8.159 1.00 0.00 H new ATOM 506 N ASP A 33 3.042 4.865 3.941 1.00 0.00 N ATOM 507 CA ASP A 33 4.502 5.178 3.915 1.00 0.00 C ATOM 508 C ASP A 33 4.937 5.811 5.240 1.00 0.00 C ATOM 509 O ASP A 33 4.373 5.544 6.283 1.00 0.00 O ATOM 510 CB ASP A 33 4.670 6.174 2.764 1.00 0.00 C ATOM 511 CG ASP A 33 5.959 5.860 2.001 1.00 0.00 C ATOM 512 OD1 ASP A 33 6.271 4.689 1.863 1.00 0.00 O ATOM 513 OD2 ASP A 33 6.611 6.796 1.569 1.00 0.00 O ATOM 0 H ASP A 33 2.428 5.632 3.667 1.00 0.00 H new ATOM 0 HA ASP A 33 5.112 4.285 3.778 1.00 0.00 H new ATOM 0 HB2 ASP A 33 3.814 6.117 2.092 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.703 7.192 3.152 1.00 0.00 H new