USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 233 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 1 GLU N :NH3+ -177:sc= 0.124 (180deg=0.106) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -94:sc= -0.0698 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 150:sc= -1.05 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.195 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 12.519 5.645 4.500 1.00 0.00 N ATOM 2 CA GLU A 1 11.819 5.684 3.180 1.00 0.00 C ATOM 3 C GLU A 1 10.608 4.745 3.204 1.00 0.00 C ATOM 4 O GLU A 1 10.748 3.538 3.275 1.00 0.00 O ATOM 5 CB GLU A 1 12.857 5.206 2.157 1.00 0.00 C ATOM 6 CG GLU A 1 13.558 6.413 1.526 1.00 0.00 C ATOM 7 CD GLU A 1 14.802 6.777 2.342 1.00 0.00 C ATOM 8 OE1 GLU A 1 14.668 7.554 3.274 1.00 0.00 O ATOM 9 OE2 GLU A 1 15.866 6.273 2.021 1.00 0.00 O ATOM 0 H1 GLU A 1 13.309 6.322 4.494 1.00 0.00 H new ATOM 0 H2 GLU A 1 11.851 5.899 5.255 1.00 0.00 H new ATOM 0 H3 GLU A 1 12.885 4.687 4.670 1.00 0.00 H new ATOM 0 HA GLU A 1 11.447 6.679 2.937 1.00 0.00 H new ATOM 0 HB2 GLU A 1 13.590 4.561 2.643 1.00 0.00 H new ATOM 0 HB3 GLU A 1 12.372 4.611 1.384 1.00 0.00 H new ATOM 0 HG2 GLU A 1 13.840 6.185 0.498 1.00 0.00 H new ATOM 0 HG3 GLU A 1 12.876 7.262 1.488 1.00 0.00 H new ATOM 18 N CYS A 2 9.418 5.291 3.151 1.00 0.00 N ATOM 19 CA CYS A 2 8.194 4.433 3.175 1.00 0.00 C ATOM 20 C CYS A 2 7.795 4.022 1.753 1.00 0.00 C ATOM 21 O CYS A 2 8.305 4.543 0.778 1.00 0.00 O ATOM 22 CB CYS A 2 7.103 5.301 3.813 1.00 0.00 C ATOM 23 SG CYS A 2 6.679 6.669 2.704 1.00 0.00 S ATOM 0 H CYS A 2 9.242 6.294 3.092 1.00 0.00 H new ATOM 0 HA CYS A 2 8.356 3.511 3.733 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.218 4.698 4.016 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.449 5.691 4.770 1.00 0.00 H new ATOM 28 N ARG A 3 6.882 3.091 1.630 1.00 0.00 N ATOM 29 CA ARG A 3 6.440 2.643 0.273 1.00 0.00 C ATOM 30 C ARG A 3 5.340 3.569 -0.254 1.00 0.00 C ATOM 31 O ARG A 3 4.491 4.022 0.490 1.00 0.00 O ATOM 32 CB ARG A 3 5.901 1.223 0.473 1.00 0.00 C ATOM 33 CG ARG A 3 6.687 0.240 -0.401 1.00 0.00 C ATOM 34 CD ARG A 3 8.135 0.141 0.097 1.00 0.00 C ATOM 35 NE ARG A 3 8.055 -0.584 1.398 1.00 0.00 N ATOM 36 CZ ARG A 3 8.394 -1.846 1.467 1.00 0.00 C ATOM 37 NH1 ARG A 3 9.642 -2.198 1.304 1.00 0.00 N ATOM 38 NH2 ARG A 3 7.483 -2.754 1.704 1.00 0.00 N ATOM 0 H ARG A 3 6.423 2.622 2.411 1.00 0.00 H new ATOM 0 HA ARG A 3 7.252 2.667 -0.454 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.984 0.937 1.522 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.843 1.187 0.215 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.216 -0.742 -0.373 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.672 0.571 -1.439 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.760 -0.397 -0.615 1.00 0.00 H new ATOM 0 HD3 ARG A 3 8.576 1.130 0.224 1.00 0.00 H new ATOM 0 HE ARG A 3 7.736 -0.096 2.235 1.00 0.00 H new ATOM 0 HH11 ARG A 3 10.352 -1.489 1.123 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.906 -3.182 1.358 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.510 -2.478 1.835 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.746 -3.738 1.758 1.00 0.00 H new ATOM 52 N LYS A 4 5.351 3.854 -1.532 1.00 0.00 N ATOM 53 CA LYS A 4 4.310 4.756 -2.118 1.00 0.00 C ATOM 54 C LYS A 4 3.222 3.933 -2.825 1.00 0.00 C ATOM 55 O LYS A 4 3.161 2.725 -2.691 1.00 0.00 O ATOM 56 CB LYS A 4 5.068 5.630 -3.122 1.00 0.00 C ATOM 57 CG LYS A 4 5.797 6.751 -2.375 1.00 0.00 C ATOM 58 CD LYS A 4 6.372 7.750 -3.383 1.00 0.00 C ATOM 59 CE LYS A 4 7.551 8.495 -2.748 1.00 0.00 C ATOM 60 NZ LYS A 4 8.724 8.182 -3.615 1.00 0.00 N ATOM 0 H LYS A 4 6.038 3.500 -2.198 1.00 0.00 H new ATOM 0 HA LYS A 4 3.804 5.352 -1.358 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.783 5.025 -3.680 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.374 6.054 -3.848 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.109 7.257 -1.698 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.597 6.334 -1.764 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.700 7.228 -4.282 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.602 8.459 -3.688 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.364 9.568 -2.710 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.720 8.165 -1.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.569 8.659 -3.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.883 7.154 -3.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.539 8.514 -4.583 1.00 0.00 H new ATOM 74 N MET A 5 2.360 4.586 -3.570 1.00 0.00 N ATOM 75 CA MET A 5 1.267 3.855 -4.289 1.00 0.00 C ATOM 76 C MET A 5 1.855 2.772 -5.207 1.00 0.00 C ATOM 77 O MET A 5 2.760 3.028 -5.980 1.00 0.00 O ATOM 78 CB MET A 5 0.544 4.923 -5.117 1.00 0.00 C ATOM 79 CG MET A 5 -0.794 5.268 -4.457 1.00 0.00 C ATOM 80 SD MET A 5 -1.213 6.996 -4.807 1.00 0.00 S ATOM 81 CE MET A 5 -2.145 6.703 -6.332 1.00 0.00 C ATOM 0 H MET A 5 2.367 5.596 -3.711 1.00 0.00 H new ATOM 0 HA MET A 5 0.593 3.350 -3.597 1.00 0.00 H new ATOM 0 HB2 MET A 5 1.163 5.817 -5.196 1.00 0.00 H new ATOM 0 HB3 MET A 5 0.378 4.560 -6.131 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.577 4.610 -4.833 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.732 5.108 -3.380 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.504 7.653 -6.727 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.498 6.225 -7.068 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.995 6.054 -6.120 1.00 0.00 H new ATOM 91 N PHE A 6 1.342 1.566 -5.115 1.00 0.00 N ATOM 92 CA PHE A 6 1.852 0.437 -5.965 1.00 0.00 C ATOM 93 C PHE A 6 3.373 0.282 -5.796 1.00 0.00 C ATOM 94 O PHE A 6 4.112 0.201 -6.762 1.00 0.00 O ATOM 95 CB PHE A 6 1.494 0.808 -7.416 1.00 0.00 C ATOM 96 CG PHE A 6 0.012 1.102 -7.534 1.00 0.00 C ATOM 97 CD1 PHE A 6 -0.929 0.210 -7.003 1.00 0.00 C ATOM 98 CD2 PHE A 6 -0.418 2.268 -8.179 1.00 0.00 C ATOM 99 CE1 PHE A 6 -2.298 0.485 -7.116 1.00 0.00 C ATOM 100 CE2 PHE A 6 -1.786 2.542 -8.293 1.00 0.00 C ATOM 101 CZ PHE A 6 -2.726 1.652 -7.762 1.00 0.00 C ATOM 0 H PHE A 6 0.584 1.312 -4.481 1.00 0.00 H new ATOM 0 HA PHE A 6 1.406 -0.516 -5.680 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.070 1.679 -7.729 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.764 -0.009 -8.085 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.599 -0.690 -6.506 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.306 2.956 -8.589 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.023 -0.202 -6.705 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.116 3.441 -8.791 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.781 1.865 -7.850 1.00 0.00 H new ATOM 111 N GLY A 7 3.840 0.239 -4.571 1.00 0.00 N ATOM 112 CA GLY A 7 5.306 0.091 -4.321 1.00 0.00 C ATOM 113 C GLY A 7 5.650 -1.389 -4.134 1.00 0.00 C ATOM 114 O GLY A 7 6.542 -1.913 -4.774 1.00 0.00 O ATOM 0 H GLY A 7 3.265 0.300 -3.731 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.871 0.503 -5.157 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.592 0.656 -3.434 1.00 0.00 H new ATOM 118 N GLY A 8 4.949 -2.065 -3.256 1.00 0.00 N ATOM 119 CA GLY A 8 5.229 -3.511 -3.015 1.00 0.00 C ATOM 120 C GLY A 8 5.463 -3.732 -1.520 1.00 0.00 C ATOM 121 O GLY A 8 6.428 -3.248 -0.959 1.00 0.00 O ATOM 0 H GLY A 8 4.192 -1.674 -2.695 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.392 -4.119 -3.359 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.105 -3.824 -3.583 1.00 0.00 H new ATOM 125 N CYS A 9 4.583 -4.451 -0.869 1.00 0.00 N ATOM 126 CA CYS A 9 4.747 -4.694 0.598 1.00 0.00 C ATOM 127 C CYS A 9 4.174 -6.063 0.992 1.00 0.00 C ATOM 128 O CYS A 9 3.744 -6.834 0.154 1.00 0.00 O ATOM 129 CB CYS A 9 3.956 -3.569 1.273 1.00 0.00 C ATOM 130 SG CYS A 9 2.272 -3.522 0.606 1.00 0.00 S ATOM 0 H CYS A 9 3.759 -4.880 -1.289 1.00 0.00 H new ATOM 0 HA CYS A 9 5.796 -4.699 0.895 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.926 -3.728 2.351 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.451 -2.612 1.106 1.00 0.00 H new ATOM 135 N SER A 10 4.155 -6.356 2.271 1.00 0.00 N ATOM 136 CA SER A 10 3.604 -7.660 2.748 1.00 0.00 C ATOM 137 C SER A 10 2.472 -7.403 3.749 1.00 0.00 C ATOM 138 O SER A 10 1.385 -7.931 3.614 1.00 0.00 O ATOM 139 CB SER A 10 4.778 -8.368 3.424 1.00 0.00 C ATOM 140 OG SER A 10 4.415 -9.712 3.713 1.00 0.00 O ATOM 0 H SER A 10 4.501 -5.742 3.008 1.00 0.00 H new ATOM 0 HA SER A 10 3.189 -8.262 1.939 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.653 -8.348 2.774 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.051 -7.848 4.342 1.00 0.00 H new ATOM 0 HG SER A 10 5.167 -10.168 4.145 1.00 0.00 H new ATOM 146 N VAL A 11 2.723 -6.587 4.743 1.00 0.00 N ATOM 147 CA VAL A 11 1.667 -6.276 5.756 1.00 0.00 C ATOM 148 C VAL A 11 1.285 -4.792 5.665 1.00 0.00 C ATOM 149 O VAL A 11 1.969 -4.004 5.039 1.00 0.00 O ATOM 150 CB VAL A 11 2.300 -6.589 7.120 1.00 0.00 C ATOM 151 CG1 VAL A 11 1.219 -6.573 8.204 1.00 0.00 C ATOM 152 CG2 VAL A 11 2.958 -7.972 7.084 1.00 0.00 C ATOM 0 H VAL A 11 3.617 -6.121 4.897 1.00 0.00 H new ATOM 0 HA VAL A 11 0.758 -6.856 5.597 1.00 0.00 H new ATOM 0 HB VAL A 11 3.055 -5.835 7.343 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.670 -6.795 9.171 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.753 -5.588 8.239 1.00 0.00 H new ATOM 0 HG13 VAL A 11 0.463 -7.324 7.975 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.405 -8.188 8.054 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.206 -8.727 6.855 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.732 -7.987 6.317 1.00 0.00 H new ATOM 162 N ASP A 12 0.192 -4.406 6.282 1.00 0.00 N ATOM 163 CA ASP A 12 -0.243 -2.976 6.231 1.00 0.00 C ATOM 164 C ASP A 12 0.826 -2.048 6.828 1.00 0.00 C ATOM 165 O ASP A 12 0.893 -0.881 6.494 1.00 0.00 O ATOM 166 CB ASP A 12 -1.536 -2.915 7.049 1.00 0.00 C ATOM 167 CG ASP A 12 -2.735 -2.987 6.100 1.00 0.00 C ATOM 168 OD1 ASP A 12 -3.082 -4.084 5.695 1.00 0.00 O ATOM 169 OD2 ASP A 12 -3.284 -1.941 5.792 1.00 0.00 O ATOM 0 H ASP A 12 -0.418 -5.023 6.819 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.396 -2.641 5.205 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.570 -3.740 7.760 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.571 -1.993 7.629 1.00 0.00 H new ATOM 174 N SER A 13 1.668 -2.558 7.697 1.00 0.00 N ATOM 175 CA SER A 13 2.739 -1.703 8.300 1.00 0.00 C ATOM 176 C SER A 13 4.012 -1.748 7.437 1.00 0.00 C ATOM 177 O SER A 13 5.118 -1.743 7.946 1.00 0.00 O ATOM 178 CB SER A 13 2.998 -2.309 9.682 1.00 0.00 C ATOM 179 OG SER A 13 3.159 -1.262 10.630 1.00 0.00 O ATOM 0 H SER A 13 1.659 -3.528 8.014 1.00 0.00 H new ATOM 0 HA SER A 13 2.443 -0.656 8.364 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.167 -2.953 9.971 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.891 -2.933 9.657 1.00 0.00 H new ATOM 0 HG SER A 13 3.324 -1.646 11.517 1.00 0.00 H new ATOM 185 N ASP A 14 3.860 -1.785 6.134 1.00 0.00 N ATOM 186 CA ASP A 14 5.052 -1.824 5.229 1.00 0.00 C ATOM 187 C ASP A 14 4.975 -0.696 4.188 1.00 0.00 C ATOM 188 O ASP A 14 5.702 -0.698 3.212 1.00 0.00 O ATOM 189 CB ASP A 14 4.984 -3.189 4.539 1.00 0.00 C ATOM 190 CG ASP A 14 5.578 -4.262 5.454 1.00 0.00 C ATOM 191 OD1 ASP A 14 4.862 -4.741 6.318 1.00 0.00 O ATOM 192 OD2 ASP A 14 6.739 -4.588 5.273 1.00 0.00 O ATOM 0 H ASP A 14 2.958 -1.790 5.657 1.00 0.00 H new ATOM 0 HA ASP A 14 5.984 -1.686 5.777 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.949 -3.434 4.299 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.531 -3.158 3.597 1.00 0.00 H new ATOM 197 N CYS A 15 4.102 0.265 4.386 1.00 0.00 N ATOM 198 CA CYS A 15 3.980 1.390 3.404 1.00 0.00 C ATOM 199 C CYS A 15 3.873 2.733 4.140 1.00 0.00 C ATOM 200 O CYS A 15 3.997 2.801 5.349 1.00 0.00 O ATOM 201 CB CYS A 15 2.692 1.104 2.623 1.00 0.00 C ATOM 202 SG CYS A 15 2.702 -0.603 2.019 1.00 0.00 S ATOM 0 H CYS A 15 3.470 0.318 5.185 1.00 0.00 H new ATOM 0 HA CYS A 15 4.848 1.456 2.748 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.825 1.267 3.263 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.604 1.795 1.785 1.00 0.00 H new ATOM 207 N CYS A 16 3.639 3.802 3.417 1.00 0.00 N ATOM 208 CA CYS A 16 3.517 5.142 4.071 1.00 0.00 C ATOM 209 C CYS A 16 2.132 5.296 4.715 1.00 0.00 C ATOM 210 O CYS A 16 1.396 4.338 4.865 1.00 0.00 O ATOM 211 CB CYS A 16 3.708 6.161 2.942 1.00 0.00 C ATOM 212 SG CYS A 16 4.941 7.387 3.443 1.00 0.00 S ATOM 0 H CYS A 16 3.527 3.804 2.403 1.00 0.00 H new ATOM 0 HA CYS A 16 4.250 5.280 4.866 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.030 5.656 2.032 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.761 6.652 2.716 1.00 0.00 H new ATOM 217 N ALA A 17 1.781 6.496 5.108 1.00 0.00 N ATOM 218 CA ALA A 17 0.457 6.728 5.750 1.00 0.00 C ATOM 219 C ALA A 17 -0.685 6.511 4.750 1.00 0.00 C ATOM 220 O ALA A 17 -0.543 6.762 3.566 1.00 0.00 O ATOM 221 CB ALA A 17 0.487 8.183 6.220 1.00 0.00 C ATOM 0 H ALA A 17 2.362 7.329 5.009 1.00 0.00 H new ATOM 0 HA ALA A 17 0.283 6.034 6.573 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.458 8.428 6.705 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.304 8.320 6.928 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.636 8.839 5.363 1.00 0.00 H new ATOM 227 N HIS A 18 -1.816 6.046 5.231 1.00 0.00 N ATOM 228 CA HIS A 18 -3.004 5.801 4.345 1.00 0.00 C ATOM 229 C HIS A 18 -2.685 4.770 3.252 1.00 0.00 C ATOM 230 O HIS A 18 -3.352 4.712 2.237 1.00 0.00 O ATOM 231 CB HIS A 18 -3.358 7.163 3.730 1.00 0.00 C ATOM 232 CG HIS A 18 -3.755 8.117 4.827 1.00 0.00 C ATOM 233 ND1 HIS A 18 -4.702 7.786 5.785 1.00 0.00 N ATOM 234 CD2 HIS A 18 -3.334 9.387 5.137 1.00 0.00 C ATOM 235 CE1 HIS A 18 -4.815 8.835 6.619 1.00 0.00 C ATOM 236 NE2 HIS A 18 -4.005 9.837 6.270 1.00 0.00 N ATOM 0 H HIS A 18 -1.969 5.822 6.214 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.839 5.389 4.912 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.505 7.559 3.179 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.174 7.052 3.016 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.595 9.950 4.586 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.481 8.863 7.469 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -3.900 10.739 6.734 1.00 0.00 H new ATOM 244 N LEU A 19 -1.685 3.947 3.457 1.00 0.00 N ATOM 245 CA LEU A 19 -1.339 2.913 2.436 1.00 0.00 C ATOM 246 C LEU A 19 -1.514 1.512 3.032 1.00 0.00 C ATOM 247 O LEU A 19 -0.759 1.095 3.893 1.00 0.00 O ATOM 248 CB LEU A 19 0.126 3.175 2.075 1.00 0.00 C ATOM 249 CG LEU A 19 0.190 4.088 0.848 1.00 0.00 C ATOM 250 CD1 LEU A 19 1.570 4.741 0.765 1.00 0.00 C ATOM 251 CD2 LEU A 19 -0.060 3.264 -0.417 1.00 0.00 C ATOM 0 H LEU A 19 -1.094 3.948 4.288 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.981 2.966 1.557 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.642 3.640 2.915 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.636 2.234 1.869 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.573 4.862 0.935 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.613 5.390 -0.109 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.748 5.331 1.664 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.334 3.968 0.681 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.014 3.915 -1.290 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.701 2.488 -0.502 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.045 2.801 -0.361 1.00 0.00 H new ATOM 263 N GLY A 20 -2.510 0.789 2.584 1.00 0.00 N ATOM 264 CA GLY A 20 -2.751 -0.582 3.121 1.00 0.00 C ATOM 265 C GLY A 20 -2.227 -1.624 2.131 1.00 0.00 C ATOM 266 O GLY A 20 -2.544 -1.587 0.957 1.00 0.00 O ATOM 0 H GLY A 20 -3.168 1.092 1.866 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.253 -0.698 4.084 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.817 -0.733 3.293 1.00 0.00 H new ATOM 270 N CYS A 21 -1.428 -2.555 2.593 1.00 0.00 N ATOM 271 CA CYS A 21 -0.886 -3.601 1.674 1.00 0.00 C ATOM 272 C CYS A 21 -2.023 -4.494 1.159 1.00 0.00 C ATOM 273 O CYS A 21 -2.764 -5.078 1.928 1.00 0.00 O ATOM 274 CB CYS A 21 0.109 -4.408 2.514 1.00 0.00 C ATOM 275 SG CYS A 21 1.360 -5.126 1.427 1.00 0.00 S ATOM 0 H CYS A 21 -1.129 -2.635 3.565 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.405 -3.168 0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.581 -3.765 3.257 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.412 -5.196 3.059 1.00 0.00 H new ATOM 280 N LYS A 22 -2.166 -4.591 -0.142 1.00 0.00 N ATOM 281 CA LYS A 22 -3.256 -5.433 -0.729 1.00 0.00 C ATOM 282 C LYS A 22 -3.032 -6.916 -0.393 1.00 0.00 C ATOM 283 O LYS A 22 -1.999 -7.473 -0.715 1.00 0.00 O ATOM 284 CB LYS A 22 -3.165 -5.207 -2.243 1.00 0.00 C ATOM 285 CG LYS A 22 -4.393 -5.808 -2.936 1.00 0.00 C ATOM 286 CD LYS A 22 -5.660 -5.067 -2.493 1.00 0.00 C ATOM 287 CE LYS A 22 -6.495 -4.691 -3.721 1.00 0.00 C ATOM 288 NZ LYS A 22 -7.885 -5.124 -3.400 1.00 0.00 N ATOM 0 H LYS A 22 -1.572 -4.121 -0.825 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.236 -5.165 -0.334 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.102 -4.140 -2.457 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.256 -5.665 -2.634 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.281 -5.738 -4.018 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.477 -6.867 -2.692 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.245 -5.696 -1.822 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.392 -4.170 -1.935 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.452 -3.619 -3.913 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.124 -5.190 -4.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.512 -4.897 -4.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.898 -6.150 -3.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.215 -4.627 -2.548 1.00 0.00 H new ATOM 302 N PRO A 23 -4.018 -7.508 0.244 1.00 0.00 N ATOM 303 CA PRO A 23 -3.933 -8.944 0.624 1.00 0.00 C ATOM 304 C PRO A 23 -4.013 -9.846 -0.618 1.00 0.00 C ATOM 305 O PRO A 23 -3.258 -10.790 -0.750 1.00 0.00 O ATOM 306 CB PRO A 23 -5.142 -9.147 1.537 1.00 0.00 C ATOM 307 CG PRO A 23 -6.108 -8.078 1.141 1.00 0.00 C ATOM 308 CD PRO A 23 -5.291 -6.905 0.666 1.00 0.00 C ATOM 0 HA PRO A 23 -2.992 -9.201 1.111 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.575 -10.139 1.405 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -4.863 -9.058 2.587 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.772 -8.431 0.352 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.737 -7.794 1.985 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.780 -6.386 -0.158 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.143 -6.174 1.460 1.00 0.00 H new ATOM 316 N THR A 24 -4.913 -9.558 -1.534 1.00 0.00 N ATOM 317 CA THR A 24 -5.029 -10.399 -2.774 1.00 0.00 C ATOM 318 C THR A 24 -3.681 -10.428 -3.505 1.00 0.00 C ATOM 319 O THR A 24 -3.157 -11.481 -3.817 1.00 0.00 O ATOM 320 CB THR A 24 -6.104 -9.728 -3.651 1.00 0.00 C ATOM 321 OG1 THR A 24 -6.275 -8.366 -3.267 1.00 0.00 O ATOM 322 CG2 THR A 24 -7.434 -10.469 -3.494 1.00 0.00 C ATOM 0 H THR A 24 -5.570 -8.780 -1.477 1.00 0.00 H new ATOM 0 HA THR A 24 -5.302 -11.428 -2.541 1.00 0.00 H new ATOM 0 HB THR A 24 -5.782 -9.768 -4.692 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.010 -8.298 -2.622 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.192 -9.992 -4.115 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.311 -11.507 -3.804 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.747 -10.437 -2.451 1.00 0.00 H new ATOM 330 N LEU A 25 -3.109 -9.277 -3.762 1.00 0.00 N ATOM 331 CA LEU A 25 -1.786 -9.223 -4.452 1.00 0.00 C ATOM 332 C LEU A 25 -0.686 -8.932 -3.408 1.00 0.00 C ATOM 333 O LEU A 25 -0.523 -9.680 -2.462 1.00 0.00 O ATOM 334 CB LEU A 25 -1.919 -8.092 -5.482 1.00 0.00 C ATOM 335 CG LEU A 25 -2.690 -8.594 -6.709 1.00 0.00 C ATOM 336 CD1 LEU A 25 -4.146 -8.125 -6.633 1.00 0.00 C ATOM 337 CD2 LEU A 25 -2.044 -8.036 -7.981 1.00 0.00 C ATOM 0 H LEU A 25 -3.505 -8.369 -3.521 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.512 -10.157 -4.943 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.438 -7.243 -5.038 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.931 -7.742 -5.780 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.661 -9.683 -6.730 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.690 -8.484 -7.507 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.609 -8.521 -5.729 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.177 -7.036 -6.609 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.591 -8.392 -8.854 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.072 -6.947 -7.955 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.009 -8.371 -8.040 1.00 0.00 H new ATOM 349 N LYS A 26 0.065 -7.860 -3.558 1.00 0.00 N ATOM 350 CA LYS A 26 1.140 -7.544 -2.562 1.00 0.00 C ATOM 351 C LYS A 26 1.684 -6.124 -2.804 1.00 0.00 C ATOM 352 O LYS A 26 2.854 -5.938 -3.080 1.00 0.00 O ATOM 353 CB LYS A 26 2.237 -8.594 -2.806 1.00 0.00 C ATOM 354 CG LYS A 26 2.267 -9.601 -1.649 1.00 0.00 C ATOM 355 CD LYS A 26 3.633 -9.551 -0.955 1.00 0.00 C ATOM 356 CE LYS A 26 4.191 -10.972 -0.806 1.00 0.00 C ATOM 357 NZ LYS A 26 4.835 -11.285 -2.115 1.00 0.00 N ATOM 0 H LYS A 26 -0.022 -7.194 -4.326 1.00 0.00 H new ATOM 0 HA LYS A 26 0.774 -7.574 -1.536 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.052 -9.113 -3.746 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.206 -8.104 -2.898 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.477 -9.372 -0.934 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.076 -10.606 -2.024 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.323 -8.938 -1.534 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.537 -9.083 0.025 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.912 -11.027 0.010 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.397 -11.684 -0.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.238 -12.243 -2.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.124 -11.233 -2.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.592 -10.597 -2.303 1.00 0.00 H new ATOM 371 N TYR A 27 0.840 -5.122 -2.704 1.00 0.00 N ATOM 372 CA TYR A 27 1.313 -3.717 -2.933 1.00 0.00 C ATOM 373 C TYR A 27 0.568 -2.733 -2.020 1.00 0.00 C ATOM 374 O TYR A 27 -0.479 -3.038 -1.485 1.00 0.00 O ATOM 375 CB TYR A 27 1.013 -3.422 -4.410 1.00 0.00 C ATOM 376 CG TYR A 27 -0.481 -3.431 -4.664 1.00 0.00 C ATOM 377 CD1 TYR A 27 -1.239 -2.274 -4.436 1.00 0.00 C ATOM 378 CD2 TYR A 27 -1.106 -4.590 -5.140 1.00 0.00 C ATOM 379 CE1 TYR A 27 -2.617 -2.279 -4.683 1.00 0.00 C ATOM 380 CE2 TYR A 27 -2.484 -4.595 -5.385 1.00 0.00 C ATOM 381 CZ TYR A 27 -3.239 -3.440 -5.157 1.00 0.00 C ATOM 382 OH TYR A 27 -4.597 -3.443 -5.404 1.00 0.00 O ATOM 0 H TYR A 27 -0.150 -5.215 -2.475 1.00 0.00 H new ATOM 0 HA TYR A 27 2.373 -3.607 -2.705 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.428 -2.452 -4.684 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.499 -4.166 -5.041 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.760 -1.378 -4.070 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.524 -5.482 -5.318 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.200 -1.387 -4.508 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.964 -5.491 -5.750 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.796 -4.073 -6.128 1.00 0.00 H new ATOM 392 N CYS A 28 1.103 -1.547 -1.844 1.00 0.00 N ATOM 393 CA CYS A 28 0.426 -0.539 -0.967 1.00 0.00 C ATOM 394 C CYS A 28 -0.679 0.180 -1.748 1.00 0.00 C ATOM 395 O CYS A 28 -0.473 0.627 -2.860 1.00 0.00 O ATOM 396 CB CYS A 28 1.516 0.460 -0.555 1.00 0.00 C ATOM 397 SG CYS A 28 2.983 -0.429 0.025 1.00 0.00 S ATOM 0 H CYS A 28 1.976 -1.235 -2.268 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.037 -1.008 -0.099 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.777 1.096 -1.401 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.142 1.115 0.232 1.00 0.00 H new ATOM 402 N ALA A 29 -1.847 0.298 -1.168 1.00 0.00 N ATOM 403 CA ALA A 29 -2.968 0.994 -1.868 1.00 0.00 C ATOM 404 C ALA A 29 -3.381 2.236 -1.071 1.00 0.00 C ATOM 405 O ALA A 29 -3.868 2.133 0.041 1.00 0.00 O ATOM 406 CB ALA A 29 -4.107 -0.029 -1.913 1.00 0.00 C ATOM 0 H ALA A 29 -2.072 -0.058 -0.239 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.694 1.331 -2.868 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -4.970 0.409 -2.414 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.780 -0.914 -2.460 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.382 -0.312 -0.897 1.00 0.00 H new ATOM 412 N TRP A 30 -3.183 3.408 -1.623 1.00 0.00 N ATOM 413 CA TRP A 30 -3.558 4.655 -0.888 1.00 0.00 C ATOM 414 C TRP A 30 -5.084 4.773 -0.783 1.00 0.00 C ATOM 415 O TRP A 30 -5.778 4.876 -1.777 1.00 0.00 O ATOM 416 CB TRP A 30 -2.981 5.809 -1.713 1.00 0.00 C ATOM 417 CG TRP A 30 -2.894 7.031 -0.857 1.00 0.00 C ATOM 418 CD1 TRP A 30 -3.947 7.793 -0.485 1.00 0.00 C ATOM 419 CD2 TRP A 30 -1.714 7.643 -0.258 1.00 0.00 C ATOM 420 NE1 TRP A 30 -3.490 8.833 0.305 1.00 0.00 N ATOM 421 CE2 TRP A 30 -2.121 8.785 0.473 1.00 0.00 C ATOM 422 CE3 TRP A 30 -0.344 7.323 -0.278 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -1.203 9.579 1.160 1.00 0.00 C ATOM 424 CZ3 TRP A 30 0.583 8.121 0.413 1.00 0.00 C ATOM 425 CH2 TRP A 30 0.154 9.246 1.130 1.00 0.00 C ATOM 0 H TRP A 30 -2.779 3.555 -2.548 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.169 4.659 0.130 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -1.993 5.544 -2.090 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.612 6.002 -2.580 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.977 7.618 -0.760 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.092 9.548 0.714 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.003 6.458 -0.828 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.538 10.445 1.711 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 1.632 7.866 0.392 1.00 0.00 H new ATOM 0 HH2 TRP A 30 0.872 9.855 1.659 1.00 0.00 H new ATOM 436 N ASP A 31 -5.607 4.752 0.419 1.00 0.00 N ATOM 437 CA ASP A 31 -7.087 4.858 0.609 1.00 0.00 C ATOM 438 C ASP A 31 -7.401 5.811 1.772 1.00 0.00 C ATOM 439 O ASP A 31 -8.055 5.445 2.732 1.00 0.00 O ATOM 440 CB ASP A 31 -7.541 3.426 0.924 1.00 0.00 C ATOM 441 CG ASP A 31 -8.421 2.897 -0.213 1.00 0.00 C ATOM 442 OD1 ASP A 31 -7.988 2.954 -1.354 1.00 0.00 O ATOM 443 OD2 ASP A 31 -9.514 2.439 0.077 1.00 0.00 O ATOM 0 H ASP A 31 -5.069 4.665 1.281 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.599 5.259 -0.266 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.673 2.780 1.054 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.095 3.409 1.863 1.00 0.00 H new ATOM 448 N GLY A 32 -6.935 7.034 1.688 1.00 0.00 N ATOM 449 CA GLY A 32 -7.195 8.024 2.779 1.00 0.00 C ATOM 450 C GLY A 32 -8.604 8.610 2.639 1.00 0.00 C ATOM 451 O GLY A 32 -9.246 8.931 3.621 1.00 0.00 O ATOM 0 H GLY A 32 -6.384 7.390 0.907 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.089 7.541 3.751 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.455 8.824 2.738 1.00 0.00 H new ATOM 455 N THR A 33 -9.091 8.752 1.429 1.00 0.00 N ATOM 456 CA THR A 33 -10.464 9.317 1.233 1.00 0.00 C ATOM 457 C THR A 33 -11.525 8.257 1.557 1.00 0.00 C ATOM 458 O THR A 33 -12.225 8.357 2.547 1.00 0.00 O ATOM 459 CB THR A 33 -10.540 9.735 -0.244 1.00 0.00 C ATOM 460 OG1 THR A 33 -9.938 8.733 -1.062 1.00 0.00 O ATOM 461 CG2 THR A 33 -9.817 11.074 -0.437 1.00 0.00 C ATOM 0 H THR A 33 -8.599 8.502 0.571 1.00 0.00 H new ATOM 0 HA THR A 33 -10.651 10.165 1.892 1.00 0.00 H new ATOM 0 HB THR A 33 -11.585 9.847 -0.534 1.00 0.00 H new ATOM 0 HG1 THR A 33 -9.991 9.003 -2.002 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.872 11.369 -1.485 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.292 11.836 0.180 1.00 0.00 H new ATOM 0 HG23 THR A 33 -8.772 10.969 -0.144 1.00 0.00 H new ATOM 469 N PHE A 34 -11.645 7.247 0.735 1.00 0.00 N ATOM 470 CA PHE A 34 -12.661 6.174 0.998 1.00 0.00 C ATOM 471 C PHE A 34 -11.984 4.889 1.502 1.00 0.00 C ATOM 472 O PHE A 34 -10.764 4.833 1.500 1.00 0.00 O ATOM 473 CB PHE A 34 -13.370 5.931 -0.344 1.00 0.00 C ATOM 474 CG PHE A 34 -12.437 5.260 -1.332 1.00 0.00 C ATOM 475 CD1 PHE A 34 -12.329 3.862 -1.362 1.00 0.00 C ATOM 476 CD2 PHE A 34 -11.688 6.037 -2.223 1.00 0.00 C ATOM 477 CE1 PHE A 34 -11.471 3.246 -2.281 1.00 0.00 C ATOM 478 CE2 PHE A 34 -10.832 5.420 -3.142 1.00 0.00 C ATOM 479 CZ PHE A 34 -10.723 4.025 -3.170 1.00 0.00 C ATOM 480 OXT PHE A 34 -12.704 3.979 1.883 1.00 0.00 O ATOM 0 H PHE A 34 -11.086 7.115 -0.108 1.00 0.00 H new ATOM 0 HA PHE A 34 -13.366 6.474 1.773 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -14.251 5.308 -0.188 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -13.719 6.879 -0.753 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -12.908 3.261 -0.676 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -11.771 7.114 -2.201 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -11.387 2.170 -2.304 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -10.255 6.020 -3.830 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.061 3.550 -3.879 1.00 0.00 H new TER 490 PHE A 34