USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 237 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 Set 1.1: A 15 ASN : amide:sc= -2.05 K(o=-5.6,f=-10!) USER MOD Set 1.2: A 29 THR OG1 : rot 80:sc= -3.52! USER MOD Single : A 1 GLU N :NH3+ 151:sc= -0.751 (180deg=-2.66!) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -130:sc= -1.18 USER MOD Single : A 9 THR OG1 : rot -160:sc= -2.03! USER MOD Single : A 11 LYS NZ :NH3+ 130:sc= -0.151 (180deg=-1.17!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -26:sc= 0.0363 USER MOD Single : A 31 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0228) USER MOD Single : A 35 GLN : amide:sc= -0.0418 X(o=-0.042,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 5.281 -1.183 11.980 1.00 15.00 N ATOM 2 CA GLU A 1 5.551 0.172 11.408 1.00 15.00 C ATOM 3 C GLU A 1 4.320 0.687 10.653 1.00 15.00 C ATOM 4 O GLU A 1 3.795 1.741 10.956 1.00 15.00 O ATOM 5 CB GLU A 1 6.745 0.008 10.450 1.00 15.00 C ATOM 6 CG GLU A 1 6.794 -1.413 9.871 1.00 15.00 C ATOM 7 CD GLU A 1 7.320 -1.363 8.436 1.00 15.00 C ATOM 8 OE1 GLU A 1 7.368 -0.277 7.881 1.00 15.00 O ATOM 9 OE2 GLU A 1 7.666 -2.410 7.916 1.00 15.00 O ATOM 0 H1 GLU A 1 6.171 -1.717 12.042 1.00 15.00 H new ATOM 0 H2 GLU A 1 4.870 -1.083 12.930 1.00 15.00 H new ATOM 0 H3 GLU A 1 4.614 -1.692 11.366 1.00 15.00 H new ATOM 0 HA GLU A 1 5.774 0.896 12.192 1.00 15.00 H new ATOM 0 HB2 GLU A 1 6.668 0.732 9.639 1.00 15.00 H new ATOM 0 HB3 GLU A 1 7.673 0.221 10.980 1.00 15.00 H new ATOM 0 HG2 GLU A 1 7.438 -2.044 10.483 1.00 15.00 H new ATOM 0 HG3 GLU A 1 5.800 -1.859 9.889 1.00 15.00 H new ATOM 18 N VAL A 2 3.854 -0.042 9.676 1.00 15.00 N ATOM 19 CA VAL A 2 2.658 0.414 8.911 1.00 15.00 C ATOM 20 C VAL A 2 1.432 0.466 9.830 1.00 15.00 C ATOM 21 O VAL A 2 1.346 -0.255 10.805 1.00 15.00 O ATOM 22 CB VAL A 2 2.464 -0.637 7.817 1.00 15.00 C ATOM 23 CG1 VAL A 2 1.186 -0.331 7.037 1.00 15.00 C ATOM 24 CG2 VAL A 2 3.657 -0.607 6.859 1.00 15.00 C ATOM 0 H VAL A 2 4.249 -0.933 9.374 1.00 15.00 H new ATOM 0 HA VAL A 2 2.788 1.414 8.497 1.00 15.00 H new ATOM 0 HB VAL A 2 2.388 -1.623 8.275 1.00 15.00 H new ATOM 0 HG11 VAL A 2 1.048 -1.080 6.257 1.00 15.00 H new ATOM 0 HG12 VAL A 2 0.333 -0.351 7.715 1.00 15.00 H new ATOM 0 HG13 VAL A 2 1.265 0.656 6.582 1.00 15.00 H new ATOM 0 HG21 VAL A 2 3.517 -1.357 6.080 1.00 15.00 H new ATOM 0 HG22 VAL A 2 3.733 0.380 6.403 1.00 15.00 H new ATOM 0 HG23 VAL A 2 4.572 -0.823 7.410 1.00 15.00 H new ATOM 34 N THR A 3 0.484 1.313 9.529 1.00 15.00 N ATOM 35 CA THR A 3 -0.733 1.406 10.389 1.00 15.00 C ATOM 36 C THR A 3 -1.993 1.451 9.521 1.00 15.00 C ATOM 37 O THR A 3 -2.703 2.437 9.488 1.00 15.00 O ATOM 38 CB THR A 3 -0.570 2.711 11.172 1.00 15.00 C ATOM 39 OG1 THR A 3 -1.564 2.775 12.190 1.00 15.00 O ATOM 40 CG2 THR A 3 -0.719 3.902 10.221 1.00 15.00 C ATOM 0 H THR A 3 0.499 1.943 8.727 1.00 15.00 H new ATOM 0 HA THR A 3 -0.836 0.546 11.051 1.00 15.00 H new ATOM 0 HB THR A 3 0.419 2.744 11.630 1.00 15.00 H new ATOM 0 HG1 THR A 3 -1.462 3.609 12.695 1.00 15.00 H new ATOM 0 HG21 THR A 3 -0.603 4.831 10.780 1.00 15.00 H new ATOM 0 HG22 THR A 3 0.046 3.847 9.446 1.00 15.00 H new ATOM 0 HG23 THR A 3 -1.706 3.878 9.759 1.00 15.00 H new ATOM 48 N CYS A 4 -2.277 0.388 8.819 1.00 15.00 N ATOM 49 CA CYS A 4 -3.492 0.370 7.953 1.00 15.00 C ATOM 50 C CYS A 4 -4.213 -0.974 8.083 1.00 15.00 C ATOM 51 O CYS A 4 -3.824 -1.826 8.857 1.00 15.00 O ATOM 52 CB CYS A 4 -2.964 0.556 6.531 1.00 15.00 C ATOM 53 SG CYS A 4 -1.654 -0.654 6.214 1.00 15.00 S ATOM 0 H CYS A 4 -1.722 -0.468 8.807 1.00 15.00 H new ATOM 0 HA CYS A 4 -4.208 1.144 8.229 1.00 15.00 H new ATOM 0 HB2 CYS A 4 -3.773 0.430 5.811 1.00 15.00 H new ATOM 0 HB3 CYS A 4 -2.579 1.568 6.404 1.00 15.00 H new ATOM 58 N GLU A 5 -5.259 -1.171 7.329 1.00 15.00 N ATOM 59 CA GLU A 5 -6.001 -2.462 7.406 1.00 15.00 C ATOM 60 C GLU A 5 -5.501 -3.417 6.320 1.00 15.00 C ATOM 61 O GLU A 5 -5.220 -3.005 5.212 1.00 15.00 O ATOM 62 CB GLU A 5 -7.465 -2.093 7.168 1.00 15.00 C ATOM 63 CG GLU A 5 -8.362 -3.241 7.633 1.00 15.00 C ATOM 64 CD GLU A 5 -9.810 -2.755 7.717 1.00 15.00 C ATOM 65 OE1 GLU A 5 -10.012 -1.620 8.114 1.00 15.00 O ATOM 66 OE2 GLU A 5 -10.693 -3.527 7.379 1.00 15.00 O ATOM 0 H GLU A 5 -5.632 -0.495 6.663 1.00 15.00 H new ATOM 0 HA GLU A 5 -5.862 -2.966 8.362 1.00 15.00 H new ATOM 0 HB2 GLU A 5 -7.714 -1.180 7.710 1.00 15.00 H new ATOM 0 HB3 GLU A 5 -7.633 -1.892 6.110 1.00 15.00 H new ATOM 0 HG2 GLU A 5 -8.288 -4.078 6.939 1.00 15.00 H new ATOM 0 HG3 GLU A 5 -8.032 -3.603 8.607 1.00 15.00 H new ATOM 73 N PRO A 6 -5.406 -4.668 6.677 1.00 15.00 N ATOM 74 CA PRO A 6 -4.928 -5.697 5.722 1.00 15.00 C ATOM 75 C PRO A 6 -5.963 -5.915 4.615 1.00 15.00 C ATOM 76 O PRO A 6 -7.028 -6.455 4.842 1.00 15.00 O ATOM 77 CB PRO A 6 -4.765 -6.942 6.590 1.00 15.00 C ATOM 78 CG PRO A 6 -5.683 -6.726 7.749 1.00 15.00 C ATOM 79 CD PRO A 6 -5.736 -5.239 7.987 1.00 15.00 C ATOM 0 HA PRO A 6 -4.003 -5.423 5.214 1.00 15.00 H new ATOM 0 HB2 PRO A 6 -5.030 -7.845 6.039 1.00 15.00 H new ATOM 0 HB3 PRO A 6 -3.733 -7.061 6.920 1.00 15.00 H new ATOM 0 HG2 PRO A 6 -6.677 -7.119 7.534 1.00 15.00 H new ATOM 0 HG3 PRO A 6 -5.318 -7.247 8.634 1.00 15.00 H new ATOM 0 HD2 PRO A 6 -6.722 -4.922 8.325 1.00 15.00 H new ATOM 0 HD3 PRO A 6 -5.022 -4.929 8.751 1.00 15.00 H new ATOM 87 N GLY A 7 -5.656 -5.489 3.420 1.00 15.00 N ATOM 88 CA GLY A 7 -6.617 -5.655 2.292 1.00 15.00 C ATOM 89 C GLY A 7 -7.294 -4.314 2.011 1.00 15.00 C ATOM 90 O GLY A 7 -8.498 -4.231 1.866 1.00 15.00 O ATOM 0 H GLY A 7 -4.778 -5.031 3.175 1.00 15.00 H new ATOM 0 HA2 GLY A 7 -6.095 -6.007 1.402 1.00 15.00 H new ATOM 0 HA3 GLY A 7 -7.364 -6.408 2.542 1.00 15.00 H new ATOM 94 N THR A 8 -6.529 -3.260 1.942 1.00 15.00 N ATOM 95 CA THR A 8 -7.130 -1.917 1.682 1.00 15.00 C ATOM 96 C THR A 8 -6.142 -0.978 0.972 1.00 15.00 C ATOM 97 O THR A 8 -6.548 -0.048 0.306 1.00 15.00 O ATOM 98 CB THR A 8 -7.477 -1.373 3.069 1.00 15.00 C ATOM 99 OG1 THR A 8 -7.979 -2.428 3.877 1.00 15.00 O ATOM 100 CG2 THR A 8 -8.536 -0.277 2.944 1.00 15.00 C ATOM 0 H THR A 8 -5.515 -3.268 2.054 1.00 15.00 H new ATOM 0 HA THR A 8 -7.998 -1.989 1.026 1.00 15.00 H new ATOM 0 HB THR A 8 -6.581 -0.956 3.528 1.00 15.00 H new ATOM 0 HG1 THR A 8 -8.820 -2.148 4.296 1.00 15.00 H new ATOM 0 HG21 THR A 8 -8.780 0.108 3.934 1.00 15.00 H new ATOM 0 HG22 THR A 8 -8.150 0.533 2.325 1.00 15.00 H new ATOM 0 HG23 THR A 8 -9.434 -0.689 2.483 1.00 15.00 H new ATOM 108 N THR A 9 -4.857 -1.204 1.122 1.00 15.00 N ATOM 109 CA THR A 9 -3.836 -0.322 0.470 1.00 15.00 C ATOM 110 C THR A 9 -4.187 1.158 0.671 1.00 15.00 C ATOM 111 O THR A 9 -5.174 1.495 1.291 1.00 15.00 O ATOM 112 CB THR A 9 -3.835 -0.701 -1.020 1.00 15.00 C ATOM 113 OG1 THR A 9 -2.663 -0.183 -1.633 1.00 15.00 O ATOM 114 CG2 THR A 9 -5.065 -0.129 -1.726 1.00 15.00 C ATOM 0 H THR A 9 -4.469 -1.969 1.674 1.00 15.00 H new ATOM 0 HA THR A 9 -2.848 -0.463 0.908 1.00 15.00 H new ATOM 0 HB THR A 9 -3.857 -1.788 -1.104 1.00 15.00 H new ATOM 0 HG1 THR A 9 -2.795 -0.135 -2.603 1.00 15.00 H new ATOM 0 HG21 THR A 9 -5.043 -0.410 -2.779 1.00 15.00 H new ATOM 0 HG22 THR A 9 -5.968 -0.527 -1.263 1.00 15.00 H new ATOM 0 HG23 THR A 9 -5.061 0.958 -1.640 1.00 15.00 H new ATOM 122 N PHE A 10 -3.373 2.044 0.162 1.00 15.00 N ATOM 123 CA PHE A 10 -3.653 3.501 0.334 1.00 15.00 C ATOM 124 C PHE A 10 -2.531 4.335 -0.292 1.00 15.00 C ATOM 125 O PHE A 10 -1.718 3.835 -1.045 1.00 15.00 O ATOM 126 CB PHE A 10 -3.702 3.722 1.847 1.00 15.00 C ATOM 127 CG PHE A 10 -2.470 3.121 2.482 1.00 15.00 C ATOM 128 CD1 PHE A 10 -1.303 3.885 2.605 1.00 15.00 C ATOM 129 CD2 PHE A 10 -2.492 1.801 2.948 1.00 15.00 C ATOM 130 CE1 PHE A 10 -0.160 3.330 3.191 1.00 15.00 C ATOM 131 CE2 PHE A 10 -1.350 1.245 3.535 1.00 15.00 C ATOM 132 CZ PHE A 10 -0.183 2.010 3.656 1.00 15.00 C ATOM 0 H PHE A 10 -2.528 1.823 -0.365 1.00 15.00 H new ATOM 0 HA PHE A 10 -4.581 3.801 -0.152 1.00 15.00 H new ATOM 0 HB2 PHE A 10 -3.756 4.788 2.068 1.00 15.00 H new ATOM 0 HB3 PHE A 10 -4.599 3.264 2.264 1.00 15.00 H new ATOM 0 HD1 PHE A 10 -1.285 4.904 2.247 1.00 15.00 H new ATOM 0 HD2 PHE A 10 -3.392 1.211 2.854 1.00 15.00 H new ATOM 0 HE1 PHE A 10 0.740 3.920 3.284 1.00 15.00 H new ATOM 0 HE2 PHE A 10 -1.368 0.227 3.894 1.00 15.00 H new ATOM 0 HZ PHE A 10 0.699 1.581 4.108 1.00 15.00 H new ATOM 142 N LYS A 11 -2.477 5.603 0.017 1.00 15.00 N ATOM 143 CA LYS A 11 -1.406 6.468 -0.560 1.00 15.00 C ATOM 144 C LYS A 11 -0.422 6.897 0.533 1.00 15.00 C ATOM 145 O LYS A 11 -0.738 6.883 1.706 1.00 15.00 O ATOM 146 CB LYS A 11 -2.142 7.686 -1.120 1.00 15.00 C ATOM 147 CG LYS A 11 -1.965 7.737 -2.639 1.00 15.00 C ATOM 148 CD LYS A 11 -3.216 8.342 -3.277 1.00 15.00 C ATOM 149 CE LYS A 11 -3.142 9.868 -3.199 1.00 15.00 C ATOM 150 NZ LYS A 11 -2.055 10.250 -4.143 1.00 15.00 N ATOM 0 H LYS A 11 -3.127 6.077 0.643 1.00 15.00 H new ATOM 0 HA LYS A 11 -0.826 5.950 -1.324 1.00 15.00 H new ATOM 0 HB2 LYS A 11 -3.201 7.631 -0.869 1.00 15.00 H new ATOM 0 HB3 LYS A 11 -1.754 8.598 -0.667 1.00 15.00 H new ATOM 0 HG2 LYS A 11 -1.089 8.333 -2.894 1.00 15.00 H new ATOM 0 HG3 LYS A 11 -1.793 6.734 -3.030 1.00 15.00 H new ATOM 0 HD2 LYS A 11 -3.297 8.024 -4.316 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -4.108 7.984 -2.764 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -4.090 10.324 -3.484 1.00 15.00 H new ATOM 0 HE3 LYS A 11 -2.920 10.201 -2.185 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 -2.395 10.999 -4.779 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 -1.235 10.597 -3.606 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 -1.775 9.420 -4.704 1.00 15.00 H new ATOM 164 N ASP A 12 0.768 7.282 0.157 1.00 15.00 N ATOM 165 CA ASP A 12 1.768 7.715 1.176 1.00 15.00 C ATOM 166 C ASP A 12 2.729 8.743 0.575 1.00 15.00 C ATOM 167 O ASP A 12 3.040 9.749 1.180 1.00 15.00 O ATOM 168 CB ASP A 12 2.518 6.441 1.565 1.00 15.00 C ATOM 169 CG ASP A 12 3.023 6.565 3.003 1.00 15.00 C ATOM 170 OD1 ASP A 12 3.031 7.673 3.514 1.00 15.00 O ATOM 171 OD2 ASP A 12 3.395 5.550 3.570 1.00 15.00 O ATOM 0 H ASP A 12 1.091 7.315 -0.810 1.00 15.00 H new ATOM 0 HA ASP A 12 1.298 8.189 2.038 1.00 15.00 H new ATOM 0 HB2 ASP A 12 1.860 5.577 1.473 1.00 15.00 H new ATOM 0 HB3 ASP A 12 3.356 6.278 0.887 1.00 15.00 H new ATOM 176 N LYS A 13 3.198 8.494 -0.614 1.00 15.00 N ATOM 177 CA LYS A 13 4.139 9.453 -1.265 1.00 15.00 C ATOM 178 C LYS A 13 3.832 9.550 -2.762 1.00 15.00 C ATOM 179 O LYS A 13 2.686 9.594 -3.164 1.00 15.00 O ATOM 180 CB LYS A 13 5.529 8.858 -1.036 1.00 15.00 C ATOM 181 CG LYS A 13 5.679 8.471 0.436 1.00 15.00 C ATOM 182 CD LYS A 13 7.148 8.590 0.847 1.00 15.00 C ATOM 183 CE LYS A 13 7.267 8.443 2.366 1.00 15.00 C ATOM 184 NZ LYS A 13 8.699 8.725 2.668 1.00 15.00 N ATOM 0 H LYS A 13 2.972 7.667 -1.166 1.00 15.00 H new ATOM 0 HA LYS A 13 4.058 10.461 -0.857 1.00 15.00 H new ATOM 0 HB2 LYS A 13 5.671 7.983 -1.670 1.00 15.00 H new ATOM 0 HB3 LYS A 13 6.296 9.581 -1.314 1.00 15.00 H new ATOM 0 HG2 LYS A 13 5.062 9.120 1.058 1.00 15.00 H new ATOM 0 HG3 LYS A 13 5.328 7.451 0.593 1.00 15.00 H new ATOM 0 HD2 LYS A 13 7.739 7.821 0.349 1.00 15.00 H new ATOM 0 HD3 LYS A 13 7.548 9.554 0.532 1.00 15.00 H new ATOM 0 HE2 LYS A 13 6.609 9.142 2.883 1.00 15.00 H new ATOM 0 HE3 LYS A 13 6.985 7.441 2.689 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 8.860 8.644 3.692 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 9.301 8.040 2.167 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 8.937 9.688 2.355 1.00 15.00 H new ATOM 198 N CYS A 14 4.839 9.581 -3.592 1.00 15.00 N ATOM 199 CA CYS A 14 4.584 9.670 -5.057 1.00 15.00 C ATOM 200 C CYS A 14 4.031 8.333 -5.569 1.00 15.00 C ATOM 201 O CYS A 14 3.601 8.217 -6.699 1.00 15.00 O ATOM 202 CB CYS A 14 5.955 10.018 -5.680 1.00 15.00 C ATOM 203 SG CYS A 14 6.769 8.550 -6.382 1.00 15.00 S ATOM 0 H CYS A 14 5.822 9.549 -3.321 1.00 15.00 H new ATOM 0 HA CYS A 14 3.840 10.422 -5.320 1.00 15.00 H new ATOM 0 HB2 CYS A 14 5.820 10.767 -6.460 1.00 15.00 H new ATOM 0 HB3 CYS A 14 6.598 10.462 -4.920 1.00 15.00 H new ATOM 208 N ASN A 15 4.044 7.324 -4.740 1.00 15.00 N ATOM 209 CA ASN A 15 3.529 5.992 -5.171 1.00 15.00 C ATOM 210 C ASN A 15 2.461 5.489 -4.196 1.00 15.00 C ATOM 211 O ASN A 15 1.969 6.221 -3.361 1.00 15.00 O ATOM 212 CB ASN A 15 4.748 5.074 -5.144 1.00 15.00 C ATOM 213 CG ASN A 15 5.496 5.183 -6.474 1.00 15.00 C ATOM 214 OD1 ASN A 15 6.702 5.338 -6.497 1.00 15.00 O ATOM 215 ND2 ASN A 15 4.827 5.107 -7.591 1.00 15.00 N ATOM 0 H ASN A 15 4.390 7.365 -3.781 1.00 15.00 H new ATOM 0 HA ASN A 15 3.063 6.031 -6.156 1.00 15.00 H new ATOM 0 HB2 ASN A 15 5.406 5.350 -4.320 1.00 15.00 H new ATOM 0 HB3 ASN A 15 4.437 4.043 -4.972 1.00 15.00 H new ATOM 0 HD21 ASN A 15 5.315 5.178 -8.484 1.00 15.00 H new ATOM 0 HD22 ASN A 15 3.816 4.977 -7.572 1.00 15.00 H new ATOM 222 N THR A 16 2.102 4.240 -4.303 1.00 15.00 N ATOM 223 CA THR A 16 1.069 3.673 -3.391 1.00 15.00 C ATOM 224 C THR A 16 1.681 2.571 -2.525 1.00 15.00 C ATOM 225 O THR A 16 2.805 2.155 -2.729 1.00 15.00 O ATOM 226 CB THR A 16 -0.007 3.108 -4.327 1.00 15.00 C ATOM 227 OG1 THR A 16 -0.881 4.155 -4.723 1.00 15.00 O ATOM 228 CG2 THR A 16 -0.807 2.019 -3.610 1.00 15.00 C ATOM 0 H THR A 16 2.481 3.584 -4.986 1.00 15.00 H new ATOM 0 HA THR A 16 0.659 4.414 -2.705 1.00 15.00 H new ATOM 0 HB THR A 16 0.473 2.676 -5.205 1.00 15.00 H new ATOM 0 HG1 THR A 16 -1.569 3.798 -5.323 1.00 15.00 H new ATOM 0 HG21 THR A 16 -1.568 1.624 -4.283 1.00 15.00 H new ATOM 0 HG22 THR A 16 -0.137 1.214 -3.308 1.00 15.00 H new ATOM 0 HG23 THR A 16 -1.287 2.442 -2.727 1.00 15.00 H new ATOM 236 N CYS A 17 0.947 2.102 -1.558 1.00 15.00 N ATOM 237 CA CYS A 17 1.476 1.032 -0.670 1.00 15.00 C ATOM 238 C CYS A 17 0.334 0.133 -0.191 1.00 15.00 C ATOM 239 O CYS A 17 -0.510 0.541 0.581 1.00 15.00 O ATOM 240 CB CYS A 17 2.108 1.780 0.501 1.00 15.00 C ATOM 241 SG CYS A 17 3.782 1.151 0.782 1.00 15.00 S ATOM 0 H CYS A 17 0.000 2.414 -1.343 1.00 15.00 H new ATOM 0 HA CYS A 17 2.193 0.384 -1.174 1.00 15.00 H new ATOM 0 HB2 CYS A 17 2.140 2.849 0.290 1.00 15.00 H new ATOM 0 HB3 CYS A 17 1.503 1.650 1.399 1.00 15.00 H new ATOM 246 N ARG A 18 0.304 -1.088 -0.647 1.00 15.00 N ATOM 247 CA ARG A 18 -0.776 -2.019 -0.227 1.00 15.00 C ATOM 248 C ARG A 18 -0.597 -2.410 1.238 1.00 15.00 C ATOM 249 O ARG A 18 0.503 -2.636 1.696 1.00 15.00 O ATOM 250 CB ARG A 18 -0.608 -3.238 -1.129 1.00 15.00 C ATOM 251 CG ARG A 18 -1.733 -3.267 -2.161 1.00 15.00 C ATOM 252 CD ARG A 18 -2.831 -4.215 -1.685 1.00 15.00 C ATOM 253 NE ARG A 18 -2.581 -5.487 -2.417 1.00 15.00 N ATOM 254 CZ ARG A 18 -3.446 -6.462 -2.349 1.00 15.00 C ATOM 255 NH1 ARG A 18 -4.703 -6.238 -2.620 1.00 15.00 N ATOM 256 NH2 ARG A 18 -3.054 -7.660 -2.009 1.00 15.00 N ATOM 0 H ARG A 18 0.985 -1.482 -1.296 1.00 15.00 H new ATOM 0 HA ARG A 18 -1.767 -1.574 -0.316 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.359 -3.202 -1.631 1.00 15.00 H new ATOM 0 HB3 ARG A 18 -0.624 -4.150 -0.532 1.00 15.00 H new ATOM 0 HG2 ARG A 18 -2.138 -2.265 -2.302 1.00 15.00 H new ATOM 0 HG3 ARG A 18 -1.348 -3.594 -3.127 1.00 15.00 H new ATOM 0 HD2 ARG A 18 -2.784 -4.364 -0.606 1.00 15.00 H new ATOM 0 HD3 ARG A 18 -3.821 -3.818 -1.909 1.00 15.00 H new ATOM 0 HE ARG A 18 -1.733 -5.597 -2.972 1.00 15.00 H new ATOM 0 HH11 ARG A 18 -5.009 -5.302 -2.885 1.00 15.00 H new ATOM 0 HH12 ARG A 18 -5.380 -6.999 -2.567 1.00 15.00 H new ATOM 0 HH21 ARG A 18 -2.072 -7.834 -1.796 1.00 15.00 H new ATOM 0 HH22 ARG A 18 -3.730 -8.422 -1.956 1.00 15.00 H new ATOM 270 N CYS A 19 -1.669 -2.495 1.975 1.00 15.00 N ATOM 271 CA CYS A 19 -1.548 -2.878 3.409 1.00 15.00 C ATOM 272 C CYS A 19 -1.392 -4.396 3.530 1.00 15.00 C ATOM 273 O CYS A 19 -2.298 -5.151 3.234 1.00 15.00 O ATOM 274 CB CYS A 19 -2.850 -2.413 4.060 1.00 15.00 C ATOM 275 SG CYS A 19 -2.642 -2.379 5.859 1.00 15.00 S ATOM 0 H CYS A 19 -2.619 -2.317 1.649 1.00 15.00 H new ATOM 0 HA CYS A 19 -0.678 -2.428 3.888 1.00 15.00 H new ATOM 0 HB2 CYS A 19 -3.119 -1.422 3.695 1.00 15.00 H new ATOM 0 HB3 CYS A 19 -3.665 -3.084 3.789 1.00 15.00 H new ATOM 280 N GLY A 20 -0.245 -4.848 3.957 1.00 15.00 N ATOM 281 CA GLY A 20 -0.023 -6.315 4.093 1.00 15.00 C ATOM 282 C GLY A 20 -1.160 -6.934 4.907 1.00 15.00 C ATOM 283 O GLY A 20 -1.888 -6.249 5.598 1.00 15.00 O ATOM 0 H GLY A 20 0.549 -4.264 4.218 1.00 15.00 H new ATOM 0 HA2 GLY A 20 0.026 -6.778 3.108 1.00 15.00 H new ATOM 0 HA3 GLY A 20 0.933 -6.504 4.582 1.00 15.00 H new ATOM 287 N SER A 21 -1.314 -8.227 4.831 1.00 15.00 N ATOM 288 CA SER A 21 -2.401 -8.898 5.600 1.00 15.00 C ATOM 289 C SER A 21 -2.054 -8.922 7.091 1.00 15.00 C ATOM 290 O SER A 21 -2.838 -9.351 7.916 1.00 15.00 O ATOM 291 CB SER A 21 -2.452 -10.317 5.042 1.00 15.00 C ATOM 292 OG SER A 21 -3.633 -10.475 4.267 1.00 15.00 O ATOM 0 H SER A 21 -0.733 -8.849 4.269 1.00 15.00 H new ATOM 0 HA SER A 21 -3.357 -8.384 5.504 1.00 15.00 H new ATOM 0 HB2 SER A 21 -1.572 -10.511 4.429 1.00 15.00 H new ATOM 0 HB3 SER A 21 -2.438 -11.041 5.857 1.00 15.00 H new ATOM 0 HG SER A 21 -3.668 -11.385 3.906 1.00 15.00 H new ATOM 298 N ASP A 22 -0.886 -8.464 7.441 1.00 15.00 N ATOM 299 CA ASP A 22 -0.483 -8.456 8.873 1.00 15.00 C ATOM 300 C ASP A 22 -0.885 -7.129 9.517 1.00 15.00 C ATOM 301 O ASP A 22 -0.646 -6.896 10.686 1.00 15.00 O ATOM 302 CB ASP A 22 1.038 -8.606 8.855 1.00 15.00 C ATOM 303 CG ASP A 22 1.472 -9.576 9.957 1.00 15.00 C ATOM 304 OD1 ASP A 22 0.774 -10.553 10.168 1.00 15.00 O ATOM 305 OD2 ASP A 22 2.496 -9.323 10.570 1.00 15.00 O ATOM 0 H ASP A 22 -0.190 -8.093 6.794 1.00 15.00 H new ATOM 0 HA ASP A 22 -0.962 -9.249 9.447 1.00 15.00 H new ATOM 0 HB2 ASP A 22 1.366 -8.974 7.883 1.00 15.00 H new ATOM 0 HB3 ASP A 22 1.511 -7.635 9.004 1.00 15.00 H new ATOM 310 N GLY A 23 -1.498 -6.257 8.764 1.00 15.00 N ATOM 311 CA GLY A 23 -1.917 -4.950 9.336 1.00 15.00 C ATOM 312 C GLY A 23 -0.706 -4.020 9.456 1.00 15.00 C ATOM 313 O GLY A 23 -0.681 -2.944 8.893 1.00 15.00 O ATOM 0 H GLY A 23 -1.726 -6.394 7.779 1.00 15.00 H new ATOM 0 HA2 GLY A 23 -2.676 -4.492 8.702 1.00 15.00 H new ATOM 0 HA3 GLY A 23 -2.369 -5.101 10.316 1.00 15.00 H new ATOM 317 N LYS A 24 0.296 -4.424 10.191 1.00 15.00 N ATOM 318 CA LYS A 24 1.500 -3.556 10.350 1.00 15.00 C ATOM 319 C LYS A 24 2.523 -3.852 9.248 1.00 15.00 C ATOM 320 O LYS A 24 3.674 -4.128 9.517 1.00 15.00 O ATOM 321 CB LYS A 24 2.077 -3.917 11.721 1.00 15.00 C ATOM 322 CG LYS A 24 0.942 -4.033 12.742 1.00 15.00 C ATOM 323 CD LYS A 24 0.036 -2.805 12.642 1.00 15.00 C ATOM 324 CE LYS A 24 -0.187 -2.219 14.038 1.00 15.00 C ATOM 325 NZ LYS A 24 -1.423 -1.398 13.916 1.00 15.00 N ATOM 0 H LYS A 24 0.333 -5.315 10.687 1.00 15.00 H new ATOM 0 HA LYS A 24 1.251 -2.497 10.277 1.00 15.00 H new ATOM 0 HB2 LYS A 24 2.623 -4.859 11.661 1.00 15.00 H new ATOM 0 HB3 LYS A 24 2.789 -3.156 12.039 1.00 15.00 H new ATOM 0 HG2 LYS A 24 0.365 -4.939 12.558 1.00 15.00 H new ATOM 0 HG3 LYS A 24 1.352 -4.114 13.749 1.00 15.00 H new ATOM 0 HD2 LYS A 24 0.489 -2.058 11.991 1.00 15.00 H new ATOM 0 HD3 LYS A 24 -0.919 -3.080 12.195 1.00 15.00 H new ATOM 0 HE2 LYS A 24 -0.307 -3.006 14.782 1.00 15.00 H new ATOM 0 HE3 LYS A 24 0.662 -1.611 14.351 1.00 15.00 H new ATOM 0 HZ1 LYS A 24 -1.642 -0.962 14.834 1.00 15.00 H new ATOM 0 HZ2 LYS A 24 -1.276 -0.653 13.205 1.00 15.00 H new ATOM 0 HZ3 LYS A 24 -2.215 -2.005 13.623 1.00 15.00 H new ATOM 339 N SER A 25 2.110 -3.795 8.013 1.00 15.00 N ATOM 340 CA SER A 25 3.058 -4.071 6.896 1.00 15.00 C ATOM 341 C SER A 25 2.454 -3.604 5.569 1.00 15.00 C ATOM 342 O SER A 25 1.252 -3.598 5.396 1.00 15.00 O ATOM 343 CB SER A 25 3.236 -5.587 6.894 1.00 15.00 C ATOM 344 OG SER A 25 3.746 -6.002 8.155 1.00 15.00 O ATOM 0 H SER A 25 1.157 -3.569 7.728 1.00 15.00 H new ATOM 0 HA SER A 25 4.007 -3.549 7.019 1.00 15.00 H new ATOM 0 HB2 SER A 25 2.282 -6.076 6.696 1.00 15.00 H new ATOM 0 HB3 SER A 25 3.918 -5.884 6.097 1.00 15.00 H new ATOM 0 HG SER A 25 4.239 -5.262 8.568 1.00 15.00 H new ATOM 350 N ALA A 26 3.272 -3.214 4.630 1.00 15.00 N ATOM 351 CA ALA A 26 2.723 -2.757 3.323 1.00 15.00 C ATOM 352 C ALA A 26 3.814 -2.740 2.251 1.00 15.00 C ATOM 353 O ALA A 26 4.978 -2.542 2.534 1.00 15.00 O ATOM 354 CB ALA A 26 2.212 -1.338 3.576 1.00 15.00 C ATOM 0 H ALA A 26 4.289 -3.192 4.710 1.00 15.00 H new ATOM 0 HA ALA A 26 1.937 -3.421 2.963 1.00 15.00 H new ATOM 0 HB1 ALA A 26 1.791 -0.933 2.655 1.00 15.00 H new ATOM 0 HB2 ALA A 26 1.442 -1.361 4.347 1.00 15.00 H new ATOM 0 HB3 ALA A 26 3.038 -0.707 3.906 1.00 15.00 H new ATOM 360 N ALA A 27 3.436 -2.937 1.018 1.00 15.00 N ATOM 361 CA ALA A 27 4.436 -2.921 -0.086 1.00 15.00 C ATOM 362 C ALA A 27 4.235 -1.672 -0.935 1.00 15.00 C ATOM 363 O ALA A 27 3.146 -1.402 -1.401 1.00 15.00 O ATOM 364 CB ALA A 27 4.136 -4.159 -0.919 1.00 15.00 C ATOM 0 H ALA A 27 2.474 -3.109 0.727 1.00 15.00 H new ATOM 0 HA ALA A 27 5.460 -2.917 0.286 1.00 15.00 H new ATOM 0 HB1 ALA A 27 4.835 -4.214 -1.753 1.00 15.00 H new ATOM 0 HB2 ALA A 27 4.240 -5.049 -0.299 1.00 15.00 H new ATOM 0 HB3 ALA A 27 3.117 -4.102 -1.302 1.00 15.00 H new ATOM 370 N CYS A 28 5.262 -0.906 -1.145 1.00 15.00 N ATOM 371 CA CYS A 28 5.093 0.319 -1.967 1.00 15.00 C ATOM 372 C CYS A 28 5.551 0.065 -3.405 1.00 15.00 C ATOM 373 O CYS A 28 6.612 -0.480 -3.638 1.00 15.00 O ATOM 374 CB CYS A 28 5.977 1.373 -1.299 1.00 15.00 C ATOM 375 SG CYS A 28 4.963 2.435 -0.238 1.00 15.00 S ATOM 0 H CYS A 28 6.203 -1.071 -0.788 1.00 15.00 H new ATOM 0 HA CYS A 28 4.051 0.636 -2.020 1.00 15.00 H new ATOM 0 HB2 CYS A 28 6.755 0.888 -0.709 1.00 15.00 H new ATOM 0 HB3 CYS A 28 6.480 1.973 -2.057 1.00 15.00 H new ATOM 380 N THR A 29 4.762 0.459 -4.372 1.00 15.00 N ATOM 381 CA THR A 29 5.165 0.243 -5.795 1.00 15.00 C ATOM 382 C THR A 29 6.647 0.583 -5.964 1.00 15.00 C ATOM 383 O THR A 29 7.323 0.060 -6.828 1.00 15.00 O ATOM 384 CB THR A 29 4.300 1.201 -6.620 1.00 15.00 C ATOM 385 OG1 THR A 29 4.731 2.535 -6.397 1.00 15.00 O ATOM 386 CG2 THR A 29 2.832 1.063 -6.210 1.00 15.00 C ATOM 0 H THR A 29 3.861 0.918 -4.239 1.00 15.00 H new ATOM 0 HA THR A 29 5.025 -0.791 -6.111 1.00 15.00 H new ATOM 0 HB THR A 29 4.400 0.955 -7.677 1.00 15.00 H new ATOM 0 HG1 THR A 29 5.527 2.716 -6.939 1.00 15.00 H new ATOM 0 HG21 THR A 29 2.223 1.747 -6.801 1.00 15.00 H new ATOM 0 HG22 THR A 29 2.500 0.039 -6.384 1.00 15.00 H new ATOM 0 HG23 THR A 29 2.725 1.304 -5.152 1.00 15.00 H new ATOM 394 N LEU A 30 7.155 1.457 -5.138 1.00 15.00 N ATOM 395 CA LEU A 30 8.592 1.837 -5.237 1.00 15.00 C ATOM 396 C LEU A 30 8.967 2.126 -6.691 1.00 15.00 C ATOM 397 O LEU A 30 9.650 1.351 -7.331 1.00 15.00 O ATOM 398 CB LEU A 30 9.359 0.622 -4.713 1.00 15.00 C ATOM 399 CG LEU A 30 9.573 0.767 -3.204 1.00 15.00 C ATOM 400 CD1 LEU A 30 9.667 -0.620 -2.566 1.00 15.00 C ATOM 401 CD2 LEU A 30 10.873 1.532 -2.946 1.00 15.00 C ATOM 0 H LEU A 30 6.634 1.925 -4.397 1.00 15.00 H new ATOM 0 HA LEU A 30 8.820 2.739 -4.669 1.00 15.00 H new ATOM 0 HB2 LEU A 30 8.804 -0.292 -4.927 1.00 15.00 H new ATOM 0 HB3 LEU A 30 10.320 0.538 -5.221 1.00 15.00 H new ATOM 0 HG LEU A 30 8.735 1.312 -2.769 1.00 15.00 H new ATOM 0 HD11 LEU A 30 9.819 -0.517 -1.492 1.00 15.00 H new ATOM 0 HD12 LEU A 30 8.743 -1.169 -2.750 1.00 15.00 H new ATOM 0 HD13 LEU A 30 10.505 -1.164 -3.001 1.00 15.00 H new ATOM 0 HD21 LEU A 30 11.027 1.636 -1.872 1.00 15.00 H new ATOM 0 HD22 LEU A 30 11.709 0.985 -3.381 1.00 15.00 H new ATOM 0 HD23 LEU A 30 10.810 2.520 -3.401 1.00 15.00 H new ATOM 413 N LYS A 31 8.528 3.236 -7.217 1.00 15.00 N ATOM 414 CA LYS A 31 8.865 3.572 -8.630 1.00 15.00 C ATOM 415 C LYS A 31 10.005 4.592 -8.675 1.00 15.00 C ATOM 416 O LYS A 31 10.909 4.490 -9.481 1.00 15.00 O ATOM 417 CB LYS A 31 7.585 4.172 -9.213 1.00 15.00 C ATOM 418 CG LYS A 31 7.421 3.712 -10.662 1.00 15.00 C ATOM 419 CD LYS A 31 6.438 2.542 -10.720 1.00 15.00 C ATOM 420 CE LYS A 31 6.892 1.444 -9.753 1.00 15.00 C ATOM 421 NZ LYS A 31 5.906 0.342 -9.934 1.00 15.00 N ATOM 0 H LYS A 31 7.952 3.924 -6.731 1.00 15.00 H new ATOM 0 HA LYS A 31 9.198 2.700 -9.192 1.00 15.00 H new ATOM 0 HB2 LYS A 31 6.723 3.862 -8.622 1.00 15.00 H new ATOM 0 HB3 LYS A 31 7.627 5.260 -9.168 1.00 15.00 H new ATOM 0 HG2 LYS A 31 7.058 4.536 -11.277 1.00 15.00 H new ATOM 0 HG3 LYS A 31 8.386 3.410 -11.070 1.00 15.00 H new ATOM 0 HD2 LYS A 31 5.436 2.882 -10.457 1.00 15.00 H new ATOM 0 HD3 LYS A 31 6.385 2.148 -11.735 1.00 15.00 H new ATOM 0 HE2 LYS A 31 7.904 1.110 -9.982 1.00 15.00 H new ATOM 0 HE3 LYS A 31 6.899 1.802 -8.724 1.00 15.00 H new ATOM 0 HZ1 LYS A 31 6.120 -0.428 -9.268 1.00 15.00 H new ATOM 0 HZ2 LYS A 31 4.947 0.701 -9.752 1.00 15.00 H new ATOM 0 HZ3 LYS A 31 5.962 -0.018 -10.908 1.00 15.00 H new ATOM 435 N ALA A 32 9.971 5.576 -7.818 1.00 15.00 N ATOM 436 CA ALA A 32 11.055 6.599 -7.821 1.00 15.00 C ATOM 437 C ALA A 32 10.816 7.642 -6.726 1.00 15.00 C ATOM 438 O ALA A 32 11.524 7.696 -5.741 1.00 15.00 O ATOM 439 CB ALA A 32 10.981 7.249 -9.203 1.00 15.00 C ATOM 0 H ALA A 32 9.242 5.716 -7.118 1.00 15.00 H new ATOM 0 HA ALA A 32 12.033 6.158 -7.625 1.00 15.00 H new ATOM 0 HB1 ALA A 32 11.750 8.017 -9.286 1.00 15.00 H new ATOM 0 HB2 ALA A 32 11.141 6.492 -9.970 1.00 15.00 H new ATOM 0 HB3 ALA A 32 9.999 7.703 -9.340 1.00 15.00 H new ATOM 445 N CYS A 33 9.826 8.473 -6.899 1.00 15.00 N ATOM 446 CA CYS A 33 9.538 9.525 -5.877 1.00 15.00 C ATOM 447 C CYS A 33 10.766 10.418 -5.679 1.00 15.00 C ATOM 448 O CYS A 33 11.888 9.984 -5.846 1.00 15.00 O ATOM 449 CB CYS A 33 9.215 8.765 -4.585 1.00 15.00 C ATOM 450 SG CYS A 33 7.752 7.720 -4.824 1.00 15.00 S ATOM 0 H CYS A 33 9.201 8.471 -7.705 1.00 15.00 H new ATOM 0 HA CYS A 33 8.715 10.172 -6.180 1.00 15.00 H new ATOM 0 HB2 CYS A 33 10.067 8.150 -4.293 1.00 15.00 H new ATOM 0 HB3 CYS A 33 9.038 9.471 -3.773 1.00 15.00 H new ATOM 455 N PRO A 34 10.506 11.648 -5.326 1.00 15.00 N ATOM 456 CA PRO A 34 11.599 12.624 -5.098 1.00 15.00 C ATOM 457 C PRO A 34 12.302 12.342 -3.767 1.00 15.00 C ATOM 458 O PRO A 34 12.449 13.216 -2.936 1.00 15.00 O ATOM 459 CB PRO A 34 10.874 13.965 -5.054 1.00 15.00 C ATOM 460 CG PRO A 34 9.473 13.640 -4.642 1.00 15.00 C ATOM 461 CD PRO A 34 9.181 12.237 -5.111 1.00 15.00 C ATOM 0 HA PRO A 34 12.374 12.586 -5.864 1.00 15.00 H new ATOM 0 HB2 PRO A 34 11.346 14.645 -4.344 1.00 15.00 H new ATOM 0 HB3 PRO A 34 10.895 14.456 -6.027 1.00 15.00 H new ATOM 0 HG2 PRO A 34 9.364 13.714 -3.560 1.00 15.00 H new ATOM 0 HG3 PRO A 34 8.769 14.347 -5.082 1.00 15.00 H new ATOM 0 HD2 PRO A 34 8.613 11.678 -4.367 1.00 15.00 H new ATOM 0 HD3 PRO A 34 8.592 12.238 -6.028 1.00 15.00 H new ATOM 469 N GLN A 35 12.736 11.130 -3.557 1.00 15.00 N ATOM 470 CA GLN A 35 13.427 10.797 -2.278 1.00 15.00 C ATOM 471 C GLN A 35 12.631 11.345 -1.091 1.00 15.00 C ATOM 472 O GLN A 35 11.828 10.605 -0.550 1.00 15.00 O ATOM 473 CB GLN A 35 14.791 11.481 -2.376 1.00 15.00 C ATOM 474 CG GLN A 35 15.482 11.060 -3.676 1.00 15.00 C ATOM 475 CD GLN A 35 16.434 12.166 -4.132 1.00 15.00 C ATOM 476 OE1 GLN A 35 16.045 13.311 -4.246 1.00 15.00 O ATOM 477 NE2 GLN A 35 17.677 11.869 -4.401 1.00 15.00 N ATOM 478 OXT GLN A 35 12.841 12.496 -0.745 1.00 15.00 O ATOM 0 H GLN A 35 12.643 10.356 -4.215 1.00 15.00 H new ATOM 0 HA GLN A 35 13.522 9.722 -2.125 1.00 15.00 H new ATOM 0 HB2 GLN A 35 14.669 12.564 -2.351 1.00 15.00 H new ATOM 0 HB3 GLN A 35 15.408 11.210 -1.519 1.00 15.00 H new ATOM 0 HG2 GLN A 35 16.033 10.132 -3.523 1.00 15.00 H new ATOM 0 HG3 GLN A 35 14.738 10.865 -4.449 1.00 15.00 H new ATOM 0 HE21 GLN A 35 18.004 10.908 -4.305 1.00 15.00 H new ATOM 0 HE22 GLN A 35 18.321 12.599 -4.707 1.00 15.00 H new TER 487 GLN A 35