USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 hydrogens (11 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 NoAdj-H: A 18 NAL H2 : A 18 NAL N : A 17 GLN C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ -179:sc= 1.74 (180deg=1.71) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -93:sc= 1.42 USER MOD Single : A 17 GLN : amide:sc= 2.08 K(o=2.1,f=-6.1!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 157:sc= 1.29 (180deg=1.03) USER MOD Single : A 26 LYS NZ :NH3+ 163:sc= -0.188! (180deg=-0.62!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 4.064 -0.239 3.777 1.00 0.00 N ATOM 2 CA VAL A 1 4.485 0.318 5.083 1.00 0.00 C ATOM 3 C VAL A 1 5.918 0.798 4.963 1.00 0.00 C ATOM 4 O VAL A 1 6.662 0.243 4.157 1.00 0.00 O ATOM 5 CB VAL A 1 4.329 -0.671 6.254 1.00 0.00 C ATOM 6 CG1 VAL A 1 2.848 -0.866 6.595 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.975 -2.040 5.993 1.00 0.00 C ATOM 0 H1 VAL A 1 3.076 -0.558 3.838 1.00 0.00 H new ATOM 0 H2 VAL A 1 4.147 0.494 3.044 1.00 0.00 H new ATOM 0 H3 VAL A 1 4.673 -1.045 3.531 1.00 0.00 H new ATOM 0 HA VAL A 1 3.822 1.149 5.321 1.00 0.00 H new ATOM 0 HB VAL A 1 4.858 -0.223 7.095 1.00 0.00 H new ATOM 0 HG11 VAL A 1 2.755 -1.567 7.424 1.00 0.00 H new ATOM 0 HG12 VAL A 1 2.411 0.091 6.879 1.00 0.00 H new ATOM 0 HG13 VAL A 1 2.323 -1.261 5.725 1.00 0.00 H new ATOM 0 HG21 VAL A 1 4.826 -2.684 6.860 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.516 -2.498 5.117 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.043 -1.911 5.817 1.00 0.00 H new ATOM 19 N GLY A 2 6.268 1.897 5.634 1.00 0.00 N ATOM 20 CA GLY A 2 7.438 2.709 5.286 1.00 0.00 C ATOM 21 C GLY A 2 7.198 3.514 4.001 1.00 0.00 C ATOM 22 O GLY A 2 7.405 4.724 3.985 1.00 0.00 O ATOM 0 H GLY A 2 5.747 2.251 6.436 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.668 3.389 6.106 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.306 2.063 5.156 1.00 0.00 H new ATOM 26 N GLU A 3 6.723 2.839 2.950 1.00 0.00 N ATOM 27 CA GLU A 3 6.368 3.394 1.644 1.00 0.00 C ATOM 28 C GLU A 3 5.282 2.533 0.948 1.00 0.00 C ATOM 29 O GLU A 3 4.854 1.486 1.463 1.00 0.00 O ATOM 30 CB GLU A 3 7.670 3.449 0.810 1.00 0.00 C ATOM 31 CG GLU A 3 7.754 4.622 -0.172 1.00 0.00 C ATOM 32 CD GLU A 3 9.091 4.596 -0.926 1.00 0.00 C ATOM 33 OE1 GLU A 3 10.121 4.988 -0.337 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.139 4.163 -2.101 1.00 0.00 O ATOM 0 H GLU A 3 6.568 1.832 2.992 1.00 0.00 H new ATOM 0 HA GLU A 3 5.942 4.392 1.749 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.519 3.502 1.491 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.767 2.518 0.251 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.928 4.570 -0.882 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.652 5.564 0.367 1.00 0.00 H new ATOM 41 N CYS A 4 4.859 2.964 -0.247 1.00 0.00 N ATOM 42 CA CYS A 4 4.626 2.102 -1.405 1.00 0.00 C ATOM 43 C CYS A 4 5.895 2.123 -2.263 1.00 0.00 C ATOM 44 O CYS A 4 6.182 3.148 -2.876 1.00 0.00 O ATOM 45 CB CYS A 4 3.428 2.583 -2.242 1.00 0.00 C ATOM 46 SG CYS A 4 1.846 2.786 -1.391 1.00 0.00 S ATOM 0 H CYS A 4 4.665 3.947 -0.437 1.00 0.00 H new ATOM 0 HA CYS A 4 4.396 1.094 -1.061 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.694 3.540 -2.692 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.283 1.876 -3.059 1.00 0.00 H new ATOM 51 N VAL A 5 6.662 1.027 -2.273 1.00 0.00 N ATOM 52 CA VAL A 5 8.055 0.936 -2.740 1.00 0.00 C ATOM 53 C VAL A 5 8.192 1.430 -4.184 1.00 0.00 C ATOM 54 O VAL A 5 7.880 0.716 -5.142 1.00 0.00 O ATOM 55 CB VAL A 5 8.604 -0.496 -2.570 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.081 -0.580 -2.984 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.495 -0.969 -1.112 1.00 0.00 C ATOM 0 H VAL A 5 6.311 0.130 -1.938 1.00 0.00 H new ATOM 0 HA VAL A 5 8.661 1.594 -2.117 1.00 0.00 H new ATOM 0 HB VAL A 5 8.000 -1.135 -3.213 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.438 -1.601 -2.853 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.183 -0.292 -4.030 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.672 0.094 -2.363 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.890 -1.981 -1.027 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.068 -0.301 -0.469 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.449 -0.961 -0.804 1.00 0.00 H new ATOM 67 N ARG A 6 8.593 2.698 -4.337 1.00 0.00 N ATOM 68 CA ARG A 6 8.544 3.475 -5.581 1.00 0.00 C ATOM 69 C ARG A 6 7.259 3.196 -6.382 1.00 0.00 C ATOM 70 O ARG A 6 7.306 2.967 -7.590 1.00 0.00 O ATOM 71 CB ARG A 6 9.849 3.277 -6.384 1.00 0.00 C ATOM 72 CG ARG A 6 11.146 3.475 -5.574 1.00 0.00 C ATOM 73 CD ARG A 6 11.277 4.859 -4.912 1.00 0.00 C ATOM 74 NE ARG A 6 11.433 4.764 -3.447 1.00 0.00 N ATOM 75 CZ ARG A 6 12.556 4.777 -2.740 1.00 0.00 C ATOM 76 NH1 ARG A 6 13.739 4.805 -3.311 1.00 0.00 N ATOM 77 NH2 ARG A 6 12.516 4.762 -1.433 1.00 0.00 N ATOM 0 H ARG A 6 8.978 3.235 -3.560 1.00 0.00 H new ATOM 0 HA ARG A 6 8.489 4.536 -5.338 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.851 2.271 -6.805 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.852 3.973 -7.223 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.197 2.709 -4.800 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.999 3.319 -6.234 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.135 5.382 -5.334 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.395 5.456 -5.144 1.00 0.00 H new ATOM 0 HE ARG A 6 10.569 4.678 -2.911 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.814 4.817 -4.328 1.00 0.00 H new ATOM 0 HH12 ARG A 6 14.582 4.814 -2.737 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.618 4.740 -0.950 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.383 4.772 -0.896 1.00 0.00 H new ATOM 91 N GLY A 7 6.123 3.133 -5.677 1.00 0.00 N ATOM 92 CA GLY A 7 4.775 2.920 -6.203 1.00 0.00 C ATOM 93 C GLY A 7 4.187 1.511 -6.032 1.00 0.00 C ATOM 94 O GLY A 7 2.989 1.363 -6.257 1.00 0.00 O ATOM 0 H GLY A 7 6.124 3.236 -4.662 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.104 3.631 -5.720 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.782 3.160 -7.266 1.00 0.00 H new ATOM 98 N ARG A 8 4.963 0.481 -5.639 1.00 0.00 N ATOM 99 CA ARG A 8 4.518 -0.921 -5.646 1.00 0.00 C ATOM 100 C ARG A 8 4.500 -1.578 -4.260 1.00 0.00 C ATOM 101 O ARG A 8 5.077 -1.057 -3.307 1.00 0.00 O ATOM 102 CB ARG A 8 5.376 -1.690 -6.663 1.00 0.00 C ATOM 103 CG ARG A 8 6.751 -2.155 -6.139 1.00 0.00 C ATOM 104 CD ARG A 8 7.855 -2.063 -7.200 1.00 0.00 C ATOM 105 NE ARG A 8 8.105 -0.664 -7.602 1.00 0.00 N ATOM 106 CZ ARG A 8 8.490 -0.236 -8.800 1.00 0.00 C ATOM 107 NH1 ARG A 8 8.874 -1.070 -9.739 1.00 0.00 N ATOM 108 NH2 ARG A 8 8.496 1.040 -9.095 1.00 0.00 N ATOM 0 H ARG A 8 5.920 0.602 -5.307 1.00 0.00 H new ATOM 0 HA ARG A 8 3.472 -0.951 -5.950 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.818 -2.564 -6.999 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.532 -1.057 -7.536 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.030 -1.548 -5.278 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.673 -3.185 -5.792 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.774 -2.500 -6.809 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.570 -2.648 -8.074 1.00 0.00 H new ATOM 0 HE ARG A 8 7.968 0.048 -6.885 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.882 -2.074 -9.558 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.164 -0.714 -10.650 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.202 1.726 -8.400 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.795 1.348 -10.020 1.00 0.00 H new ATOM 122 N CYS A 9 3.868 -2.752 -4.173 1.00 0.00 N ATOM 123 CA CYS A 9 3.675 -3.510 -2.940 1.00 0.00 C ATOM 124 C CYS A 9 4.077 -4.989 -3.114 1.00 0.00 C ATOM 125 O CYS A 9 4.161 -5.465 -4.248 1.00 0.00 O ATOM 126 CB CYS A 9 2.195 -3.440 -2.530 1.00 0.00 C ATOM 127 SG CYS A 9 1.404 -1.818 -2.480 1.00 0.00 S ATOM 0 H CYS A 9 3.464 -3.214 -4.988 1.00 0.00 H new ATOM 0 HA CYS A 9 4.310 -3.071 -2.171 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.628 -4.067 -3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.101 -3.888 -1.541 1.00 0.00 H new ATOM 132 N PRO A 10 4.267 -5.735 -2.007 1.00 0.00 N ATOM 133 CA PRO A 10 4.337 -7.197 -2.003 1.00 0.00 C ATOM 134 C PRO A 10 3.143 -7.894 -2.678 1.00 0.00 C ATOM 135 O PRO A 10 2.052 -7.333 -2.795 1.00 0.00 O ATOM 136 CB PRO A 10 4.422 -7.598 -0.525 1.00 0.00 C ATOM 137 CG PRO A 10 5.056 -6.380 0.140 1.00 0.00 C ATOM 138 CD PRO A 10 4.482 -5.216 -0.666 1.00 0.00 C ATOM 0 HA PRO A 10 5.199 -7.516 -2.589 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.437 -7.814 -0.111 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.029 -8.492 -0.386 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.790 -6.311 1.195 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.144 -6.411 0.087 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.549 -4.860 -0.230 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.171 -4.371 -0.679 1.00 0.00 H new ATOM 146 N SER A 11 3.351 -9.160 -3.056 1.00 0.00 N ATOM 147 CA SER A 11 2.415 -10.037 -3.763 1.00 0.00 C ATOM 148 C SER A 11 1.022 -10.086 -3.120 1.00 0.00 C ATOM 149 O SER A 11 0.808 -10.793 -2.137 1.00 0.00 O ATOM 150 CB SER A 11 3.011 -11.448 -3.855 1.00 0.00 C ATOM 151 OG SER A 11 4.302 -11.387 -4.433 1.00 0.00 O ATOM 0 H SER A 11 4.236 -9.629 -2.863 1.00 0.00 H new ATOM 0 HA SER A 11 2.273 -9.619 -4.760 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.068 -11.894 -2.862 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.364 -12.088 -4.455 1.00 0.00 H new ATOM 0 HG SER A 11 4.679 -12.290 -4.488 1.00 0.00 H new ATOM 157 N GLY A 12 0.071 -9.334 -3.685 1.00 0.00 N ATOM 158 CA GLY A 12 -1.324 -9.301 -3.244 1.00 0.00 C ATOM 159 C GLY A 12 -1.659 -8.202 -2.229 1.00 0.00 C ATOM 160 O GLY A 12 -2.808 -8.144 -1.785 1.00 0.00 O ATOM 0 H GLY A 12 0.256 -8.719 -4.478 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.962 -9.173 -4.118 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.573 -10.267 -2.806 1.00 0.00 H new ATOM 164 N MET A 13 -0.705 -7.339 -1.854 1.00 0.00 N ATOM 165 CA MET A 13 -0.985 -6.097 -1.125 1.00 0.00 C ATOM 166 C MET A 13 -1.526 -4.993 -2.058 1.00 0.00 C ATOM 167 O MET A 13 -1.535 -5.131 -3.281 1.00 0.00 O ATOM 168 CB MET A 13 0.287 -5.632 -0.400 1.00 0.00 C ATOM 169 CG MET A 13 0.598 -6.486 0.830 1.00 0.00 C ATOM 170 SD MET A 13 1.855 -5.754 1.911 1.00 0.00 S ATOM 171 CE MET A 13 1.956 -7.047 3.174 1.00 0.00 C ATOM 0 H MET A 13 0.286 -7.484 -2.049 1.00 0.00 H new ATOM 0 HA MET A 13 -1.765 -6.297 -0.390 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.130 -5.671 -1.089 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.170 -4.591 -0.097 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.319 -6.637 1.400 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.937 -7.470 0.505 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.689 -6.762 3.928 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.981 -7.173 3.645 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.259 -7.986 2.710 1.00 0.00 H new ATOM 181 N CYS A 14 -1.953 -3.879 -1.461 1.00 0.00 N ATOM 182 CA CYS A 14 -2.439 -2.663 -2.110 1.00 0.00 C ATOM 183 C CYS A 14 -1.752 -1.411 -1.531 1.00 0.00 C ATOM 184 O CYS A 14 -1.184 -1.462 -0.439 1.00 0.00 O ATOM 185 CB CYS A 14 -3.979 -2.604 -2.034 1.00 0.00 C ATOM 186 SG CYS A 14 -4.847 -3.341 -0.613 1.00 0.00 S ATOM 0 H CYS A 14 -1.969 -3.798 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.172 -2.686 -3.167 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.266 -1.554 -2.081 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.367 -3.081 -2.934 1.00 0.00 H new ATOM 191 N CYS A 15 -1.776 -0.298 -2.282 1.00 0.00 N ATOM 192 CA CYS A 15 -1.099 0.965 -1.961 1.00 0.00 C ATOM 193 C CYS A 15 -2.119 2.036 -1.563 1.00 0.00 C ATOM 194 O CYS A 15 -2.922 2.464 -2.392 1.00 0.00 O ATOM 195 CB CYS A 15 -0.259 1.440 -3.157 1.00 0.00 C ATOM 196 SG CYS A 15 0.519 3.065 -2.910 1.00 0.00 S ATOM 0 H CYS A 15 -2.288 -0.254 -3.163 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.433 0.795 -1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.518 0.703 -3.359 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.895 1.483 -4.041 1.00 0.00 H new ATOM 201 N SER A 16 -2.073 2.475 -0.301 1.00 0.00 N ATOM 202 CA SER A 16 -2.958 3.530 0.194 1.00 0.00 C ATOM 203 C SER A 16 -2.667 4.896 -0.438 1.00 0.00 C ATOM 204 O SER A 16 -1.522 5.241 -0.741 1.00 0.00 O ATOM 205 CB SER A 16 -2.847 3.660 1.716 1.00 0.00 C ATOM 206 OG SER A 16 -1.556 4.075 2.118 1.00 0.00 O ATOM 0 H SER A 16 -1.427 2.112 0.399 1.00 0.00 H new ATOM 0 HA SER A 16 -3.968 3.233 -0.089 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.586 4.377 2.074 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.081 2.702 2.180 1.00 0.00 H new ATOM 0 HG SER A 16 -1.006 3.288 2.315 1.00 0.00 H new ATOM 212 N GLN A 17 -3.701 5.743 -0.495 1.00 0.00 N ATOM 213 CA GLN A 17 -3.601 7.172 -0.823 1.00 0.00 C ATOM 214 C GLN A 17 -2.688 7.967 0.132 1.00 0.00 C ATOM 215 O GLN A 17 -2.287 9.082 -0.191 1.00 0.00 O ATOM 216 CB GLN A 17 -5.009 7.798 -0.877 1.00 0.00 C ATOM 217 CG GLN A 17 -5.843 7.644 0.410 1.00 0.00 C ATOM 218 CD GLN A 17 -6.774 6.432 0.361 1.00 0.00 C ATOM 219 OE1 GLN A 17 -6.339 5.289 0.301 1.00 0.00 O ATOM 220 NE2 GLN A 17 -8.074 6.659 0.358 1.00 0.00 N ATOM 0 H GLN A 17 -4.659 5.446 -0.309 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.129 7.234 -1.803 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.909 8.860 -1.102 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.558 7.348 -1.704 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.173 7.549 1.265 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.434 8.546 0.567 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.425 7.615 0.408 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.728 5.878 0.305 1.00 0.00 H new HETATM 229 C1 NAL A 18 -4.093 6.491 3.891 1.00 0.00 C HETATM 230 C2 NAL A 18 -3.271 7.630 3.943 1.00 0.00 C HETATM 231 C3 NAL A 18 -3.860 8.901 4.095 1.00 0.00 C HETATM 232 C4 NAL A 18 -5.262 9.042 4.163 1.00 0.00 C HETATM 233 C4A NAL A 18 -6.087 7.906 4.040 1.00 0.00 C HETATM 234 C5 NAL A 18 -7.490 8.035 3.998 1.00 0.00 C HETATM 235 C6 NAL A 18 -8.296 6.901 3.789 1.00 0.00 C HETATM 236 C7 NAL A 18 -7.698 5.639 3.625 1.00 0.00 C HETATM 237 C8 NAL A 18 -6.303 5.504 3.693 1.00 0.00 C HETATM 238 C8A NAL A 18 -5.492 6.630 3.903 1.00 0.00 C HETATM 239 C9 NAL A 18 -1.781 7.490 3.672 1.00 0.00 C HETATM 240 CA NAL A 18 -1.380 7.948 2.255 1.00 0.00 C HETATM 241 C NAL A 18 0.083 7.594 1.920 1.00 0.00 C HETATM 242 N NAL A 18 -2.328 7.392 1.287 1.00 0.00 N HETATM 243 O NAL A 18 0.981 7.956 2.675 1.00 0.00 O HETATM 0 HA NAL A 18 -1.430 9.036 2.206 1.00 0.00 H new HETATM 0 H92 NAL A 18 -1.227 8.074 4.407 1.00 0.00 H new HETATM 0 H91 NAL A 18 -1.489 6.449 3.807 1.00 0.00 H new HETATM 0 H8 NAL A 18 -5.847 4.520 3.582 1.00 0.00 H new HETATM 0 H7 NAL A 18 -8.320 4.762 3.444 1.00 0.00 H new HETATM 0 H6 NAL A 18 -9.381 7.000 3.754 1.00 0.00 H new HETATM 0 H5 NAL A 18 -7.951 9.014 4.128 1.00 0.00 H new HETATM 0 H4 NAL A 18 -5.706 10.027 4.310 1.00 0.00 H new HETATM 0 H3 NAL A 18 -3.225 9.785 4.161 1.00 0.00 H new HETATM 0 H1 NAL A 18 -3.645 5.498 3.841 1.00 0.00 H new HETATM 0 H NAL A 18 -3.098 6.805 1.607 1.00 0.00 H new ATOM 255 N GLY A 19 0.337 6.892 0.802 1.00 0.00 N ATOM 256 CA GLY A 19 1.684 6.584 0.314 1.00 0.00 C ATOM 257 C GLY A 19 2.317 5.354 0.969 1.00 0.00 C ATOM 258 O GLY A 19 3.536 5.197 0.909 1.00 0.00 O ATOM 0 H GLY A 19 -0.402 6.519 0.206 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.642 6.428 -0.764 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.328 7.447 0.486 1.00 0.00 H new ATOM 262 N TYR A 20 1.508 4.501 1.610 1.00 0.00 N ATOM 263 CA TYR A 20 1.910 3.301 2.350 1.00 0.00 C ATOM 264 C TYR A 20 1.194 2.061 1.795 1.00 0.00 C ATOM 265 O TYR A 20 -0.039 2.055 1.726 1.00 0.00 O ATOM 266 CB TYR A 20 1.574 3.479 3.848 1.00 0.00 C ATOM 267 CG TYR A 20 2.709 3.948 4.744 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.580 4.977 4.335 1.00 0.00 C ATOM 269 CD2 TYR A 20 2.881 3.359 6.014 1.00 0.00 C ATOM 270 CE1 TYR A 20 4.641 5.384 5.160 1.00 0.00 C ATOM 271 CE2 TYR A 20 3.942 3.764 6.847 1.00 0.00 C ATOM 272 CZ TYR A 20 4.832 4.769 6.414 1.00 0.00 C ATOM 273 OH TYR A 20 5.884 5.121 7.197 1.00 0.00 O ATOM 0 H TYR A 20 0.498 4.639 1.626 1.00 0.00 H new ATOM 0 HA TYR A 20 2.985 3.159 2.234 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.755 4.193 3.932 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.207 2.527 4.231 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.430 5.457 3.379 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.196 2.594 6.349 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.310 6.167 4.834 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.074 3.306 7.816 1.00 0.00 H new ATOM 0 HH TYR A 20 5.863 4.600 8.027 1.00 0.00 H new ATOM 283 N CYS A 21 1.944 1.009 1.436 1.00 0.00 N ATOM 284 CA CYS A 21 1.365 -0.303 1.117 1.00 0.00 C ATOM 285 C CYS A 21 0.885 -1.070 2.359 1.00 0.00 C ATOM 286 O CYS A 21 1.396 -0.857 3.460 1.00 0.00 O ATOM 287 CB CYS A 21 2.380 -1.171 0.364 1.00 0.00 C ATOM 288 SG CYS A 21 2.659 -0.699 -1.351 1.00 0.00 S ATOM 0 H CYS A 21 2.961 1.043 1.359 1.00 0.00 H new ATOM 0 HA CYS A 21 0.495 -0.102 0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.331 -1.135 0.895 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.040 -2.206 0.390 1.00 0.00 H new ATOM 293 N GLY A 22 -0.021 -2.030 2.147 1.00 0.00 N ATOM 294 CA GLY A 22 -0.546 -2.974 3.137 1.00 0.00 C ATOM 295 C GLY A 22 -1.680 -3.808 2.529 1.00 0.00 C ATOM 296 O GLY A 22 -1.785 -3.891 1.307 1.00 0.00 O ATOM 0 H GLY A 22 -0.431 -2.177 1.225 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.253 -3.631 3.482 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.912 -2.431 4.009 1.00 0.00 H new ATOM 300 N LYS A 23 -2.538 -4.434 3.344 1.00 0.00 N ATOM 301 CA LYS A 23 -3.723 -5.151 2.842 1.00 0.00 C ATOM 302 C LYS A 23 -4.947 -4.884 3.721 1.00 0.00 C ATOM 303 O LYS A 23 -4.819 -4.736 4.934 1.00 0.00 O ATOM 304 CB LYS A 23 -3.393 -6.648 2.708 1.00 0.00 C ATOM 305 CG LYS A 23 -4.414 -7.388 1.831 1.00 0.00 C ATOM 306 CD LYS A 23 -3.923 -8.806 1.497 1.00 0.00 C ATOM 307 CE LYS A 23 -4.924 -9.596 0.640 1.00 0.00 C ATOM 308 NZ LYS A 23 -5.155 -8.961 -0.678 1.00 0.00 N ATOM 0 H LYS A 23 -2.435 -4.460 4.358 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.985 -4.778 1.852 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.397 -6.762 2.280 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.368 -7.103 3.698 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.372 -7.443 2.348 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.581 -6.830 0.910 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.972 -8.741 0.969 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.737 -9.349 2.424 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.553 -10.610 0.493 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.871 -9.678 1.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.498 -9.675 -1.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.865 -8.207 -0.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.264 -8.555 -1.028 1.00 0.00 H new ATOM 322 N GLY A 24 -6.118 -4.789 3.088 1.00 0.00 N ATOM 323 CA GLY A 24 -7.375 -4.348 3.696 1.00 0.00 C ATOM 324 C GLY A 24 -7.833 -2.985 3.151 1.00 0.00 C ATOM 325 O GLY A 24 -7.119 -2.366 2.355 1.00 0.00 O ATOM 0 H GLY A 24 -6.221 -5.026 2.101 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.149 -5.092 3.508 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.251 -4.283 4.777 1.00 0.00 H new ATOM 329 N PRO A 25 -9.008 -2.478 3.577 1.00 0.00 N ATOM 330 CA PRO A 25 -9.607 -1.269 3.007 1.00 0.00 C ATOM 331 C PRO A 25 -8.705 -0.044 3.147 1.00 0.00 C ATOM 332 O PRO A 25 -8.551 0.696 2.177 1.00 0.00 O ATOM 333 CB PRO A 25 -10.964 -1.098 3.701 1.00 0.00 C ATOM 334 CG PRO A 25 -10.821 -1.901 4.993 1.00 0.00 C ATOM 335 CD PRO A 25 -9.871 -3.035 4.605 1.00 0.00 C ATOM 0 HA PRO A 25 -9.739 -1.370 1.930 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.179 -0.049 3.905 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.779 -1.476 3.084 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.412 -1.293 5.800 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.782 -2.283 5.337 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.292 -3.374 5.464 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.421 -3.898 4.231 1.00 0.00 H new ATOM 343 N LYS A 26 -8.009 0.093 4.286 1.00 0.00 N ATOM 344 CA LYS A 26 -7.046 1.162 4.568 1.00 0.00 C ATOM 345 C LYS A 26 -5.857 1.223 3.597 1.00 0.00 C ATOM 346 O LYS A 26 -5.118 2.205 3.616 1.00 0.00 O ATOM 347 CB LYS A 26 -6.536 1.039 6.017 1.00 0.00 C ATOM 348 CG LYS A 26 -7.607 1.031 7.129 1.00 0.00 C ATOM 349 CD LYS A 26 -8.729 2.072 6.980 1.00 0.00 C ATOM 350 CE LYS A 26 -8.216 3.500 6.753 1.00 0.00 C ATOM 351 NZ LYS A 26 -9.273 4.352 6.165 1.00 0.00 N ATOM 0 H LYS A 26 -8.107 -0.562 5.062 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.590 2.096 4.427 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.955 0.120 6.097 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.852 1.866 6.209 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.059 0.040 7.166 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.112 1.192 8.087 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.368 1.788 6.144 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.349 2.056 7.876 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.884 3.926 7.700 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.350 3.479 6.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.018 5.353 6.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.369 4.137 5.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.176 4.166 6.646 1.00 0.00 H new ATOM 365 N TYR A 27 -5.689 0.210 2.743 1.00 0.00 N ATOM 366 CA TYR A 27 -4.647 0.134 1.721 1.00 0.00 C ATOM 367 C TYR A 27 -5.206 -0.032 0.310 1.00 0.00 C ATOM 368 O TYR A 27 -4.597 0.439 -0.641 1.00 0.00 O ATOM 369 CB TYR A 27 -3.690 -1.001 2.074 1.00 0.00 C ATOM 370 CG TYR A 27 -3.115 -0.852 3.470 1.00 0.00 C ATOM 371 CD1 TYR A 27 -2.071 0.064 3.700 1.00 0.00 C ATOM 372 CD2 TYR A 27 -3.660 -1.574 4.547 1.00 0.00 C ATOM 373 CE1 TYR A 27 -1.546 0.236 4.994 1.00 0.00 C ATOM 374 CE2 TYR A 27 -3.138 -1.413 5.844 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.079 -0.509 6.070 1.00 0.00 C ATOM 376 OH TYR A 27 -1.584 -0.354 7.327 1.00 0.00 O ATOM 0 H TYR A 27 -6.298 -0.608 2.746 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.111 1.083 1.713 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.215 -1.953 1.999 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.877 -1.027 1.349 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.670 0.638 2.878 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.482 -2.254 4.378 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.740 0.934 5.164 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.548 -1.981 6.666 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.067 -0.943 7.944 1.00 0.00 H new ATOM 386 N CYS A 28 -6.372 -0.668 0.173 1.00 0.00 N ATOM 387 CA CYS A 28 -7.063 -0.841 -1.096 1.00 0.00 C ATOM 388 C CYS A 28 -7.988 0.348 -1.445 1.00 0.00 C ATOM 389 O CYS A 28 -8.467 0.409 -2.574 1.00 0.00 O ATOM 390 CB CYS A 28 -7.774 -2.197 -1.058 1.00 0.00 C ATOM 391 SG CYS A 28 -6.743 -3.681 -1.325 1.00 0.00 S ATOM 0 H CYS A 28 -6.868 -1.084 0.961 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.345 -0.844 -1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.265 -2.295 -0.090 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.559 -2.189 -1.814 1.00 0.00 H new ATOM 396 N GLY A 29 -8.177 1.320 -0.533 1.00 0.00 N ATOM 397 CA GLY A 29 -8.535 2.703 -0.882 1.00 0.00 C ATOM 398 C GLY A 29 -9.514 3.444 0.043 1.00 0.00 C ATOM 399 O GLY A 29 -9.837 4.594 -0.256 1.00 0.00 O ATOM 0 H GLY A 29 -8.085 1.165 0.471 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.615 3.285 -0.931 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.962 2.696 -1.885 1.00 0.00 H new ATOM 403 N ARG A 30 -9.996 2.842 1.140 1.00 0.00 N ATOM 404 CA ARG A 30 -11.115 3.345 1.960 1.00 0.00 C ATOM 405 C ARG A 30 -10.705 3.650 3.400 1.00 0.00 C ATOM 406 O ARG A 30 -9.928 2.887 4.005 1.00 0.00 O ATOM 407 CB ARG A 30 -12.311 2.364 1.870 1.00 0.00 C ATOM 408 CG ARG A 30 -13.566 2.979 1.214 1.00 0.00 C ATOM 409 CD ARG A 30 -14.479 3.768 2.173 1.00 0.00 C ATOM 410 NE ARG A 30 -13.721 4.738 2.970 1.00 0.00 N ATOM 411 CZ ARG A 30 -13.995 5.969 3.351 1.00 0.00 C ATOM 412 NH1 ARG A 30 -15.138 6.562 3.107 1.00 0.00 N ATOM 413 NH2 ARG A 30 -13.054 6.598 4.005 1.00 0.00 N ATOM 414 OXT ARG A 30 -11.185 4.678 3.934 1.00 0.00 O ATOM 0 H ARG A 30 -9.609 1.967 1.494 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.431 4.305 1.552 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.007 1.485 1.301 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -12.566 2.022 2.873 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.249 3.642 0.409 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.148 2.179 0.757 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -15.246 4.289 1.599 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.994 3.075 2.838 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.814 4.396 3.288 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -15.871 6.068 2.598 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -15.295 7.518 3.426 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.166 6.133 4.194 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.208 7.554 4.326 1.00 0.00 H new TER 428 ARG A 30