USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 195 hydrogens (14 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 6 DAL H2 : A 6 DAL N : A 5 CYS C :(H bumps) USER MOD NoAdj-H: A 7 DPR H : A 7 DPR N : A 6 DAL C :(H bumps) USER MOD Single : A 1 THR N :NH3+ 140:sc= 0.135 (180deg=0.00872) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0814 USER MOD Single : A 9 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0459) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.819 -6.674 3.074 1.00 0.00 N ATOM 2 CA THR A 1 -4.230 -6.592 1.689 1.00 0.00 C ATOM 3 C THR A 1 -4.008 -5.178 1.153 1.00 0.00 C ATOM 4 O THR A 1 -3.266 -4.985 0.211 1.00 0.00 O ATOM 5 CB THR A 1 -5.715 -6.963 1.559 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.982 -8.142 2.347 1.00 0.00 O ATOM 7 CG2 THR A 1 -6.077 -7.239 0.102 1.00 0.00 C ATOM 0 H1 THR A 1 -4.497 -7.258 3.603 1.00 0.00 H new ATOM 0 H2 THR A 1 -2.874 -7.104 3.131 1.00 0.00 H new ATOM 0 H3 THR A 1 -3.790 -5.719 3.485 1.00 0.00 H new ATOM 0 HA THR A 1 -3.630 -7.292 1.107 1.00 0.00 H new ATOM 0 HB THR A 1 -6.317 -6.127 1.917 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.929 -8.381 2.268 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.133 -7.500 0.033 1.00 0.00 H new ATOM 0 HG22 THR A 1 -5.883 -6.349 -0.496 1.00 0.00 H new ATOM 0 HG23 THR A 1 -5.474 -8.066 -0.272 1.00 0.00 H new ATOM 17 N CYS A 2 -4.624 -4.191 1.758 1.00 0.00 N ATOM 18 CA CYS A 2 -4.484 -2.837 1.283 1.00 0.00 C ATOM 19 C CYS A 2 -3.996 -1.934 2.387 1.00 0.00 C ATOM 20 O CYS A 2 -4.271 -2.184 3.563 1.00 0.00 O ATOM 21 CB CYS A 2 -5.819 -2.321 0.732 1.00 0.00 C ATOM 22 SG CYS A 2 -6.514 -3.312 -0.642 1.00 0.00 S ATOM 0 H CYS A 2 -5.224 -4.299 2.576 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.748 -2.833 0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.545 -2.292 1.545 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.683 -1.295 0.389 1.00 0.00 H new ATOM 27 N VAL A 3 -3.219 -0.954 2.028 1.00 0.00 N ATOM 28 CA VAL A 3 -2.785 0.064 2.944 1.00 0.00 C ATOM 29 C VAL A 3 -3.212 1.411 2.395 1.00 0.00 C ATOM 30 O VAL A 3 -3.088 1.675 1.184 1.00 0.00 O ATOM 31 CB VAL A 3 -1.241 0.052 3.215 1.00 0.00 C ATOM 32 CG1 VAL A 3 -0.809 -1.239 3.890 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.444 0.269 1.939 1.00 0.00 C ATOM 0 H VAL A 3 -2.864 -0.836 1.079 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.253 -0.137 3.908 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.032 0.882 3.890 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.267 -1.216 4.064 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.329 -1.343 4.842 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.055 -2.085 3.248 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.621 0.254 2.169 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.673 -0.524 1.228 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.708 1.233 1.505 1.00 0.00 H new ATOM 43 N GLU A 4 -3.785 2.207 3.234 1.00 0.00 N ATOM 44 CA GLU A 4 -4.220 3.505 2.853 1.00 0.00 C ATOM 45 C GLU A 4 -3.147 4.502 3.218 1.00 0.00 C ATOM 46 O GLU A 4 -2.791 4.635 4.390 1.00 0.00 O ATOM 47 CB GLU A 4 -5.555 3.891 3.536 1.00 0.00 C ATOM 48 CG GLU A 4 -6.724 2.917 3.314 1.00 0.00 C ATOM 49 CD GLU A 4 -6.767 1.747 4.297 1.00 0.00 C ATOM 50 OE1 GLU A 4 -7.689 1.700 5.132 1.00 0.00 O ATOM 51 OE2 GLU A 4 -5.921 0.845 4.237 1.00 0.00 O ATOM 0 H GLU A 4 -3.965 1.972 4.210 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.395 3.509 1.777 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.380 3.982 4.608 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.854 4.876 3.177 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.660 3.470 3.385 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.664 2.522 2.300 1.00 0.00 H new ATOM 58 N CYS A 5 -2.593 5.147 2.242 1.00 0.00 N ATOM 59 CA CYS A 5 -1.595 6.159 2.484 1.00 0.00 C ATOM 60 C CYS A 5 -1.961 7.387 1.694 1.00 0.00 C ATOM 61 O CYS A 5 -2.051 7.334 0.466 1.00 0.00 O ATOM 62 CB CYS A 5 -0.194 5.667 2.101 1.00 0.00 C ATOM 63 SG CYS A 5 1.152 6.842 2.504 1.00 0.00 S ATOM 0 H CYS A 5 -2.812 4.994 1.258 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.570 6.393 3.548 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.001 4.723 2.610 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.173 5.462 1.031 1.00 0.00 H new HETATM 68 N DAL A 6 -2.247 8.470 2.401 1.00 0.00 N HETATM 69 CA DAL A 6 -2.659 9.729 1.781 1.00 0.00 C HETATM 70 CB DAL A 6 -2.911 10.813 2.829 1.00 0.00 C HETATM 71 C DAL A 6 -3.881 9.563 0.829 1.00 0.00 C HETATM 72 O DAL A 6 -3.851 10.088 -0.280 1.00 0.00 O HETATM 0 HB3 DAL A 6 -3.701 10.488 3.506 1.00 0.00 H new HETATM 0 HB2 DAL A 6 -1.997 10.991 3.396 1.00 0.00 H new HETATM 0 HB1 DAL A 6 -3.215 11.735 2.333 1.00 0.00 H new HETATM 0 HA DAL A 6 -1.825 10.052 1.158 1.00 0.00 H new HETATM 0 H DAL A 6 -2.162 8.405 3.415 1.00 0.00 H new HETATM 78 N DPR A 7 -4.969 8.807 1.217 1.00 0.00 N HETATM 79 CA DPR A 7 -6.120 8.594 0.331 1.00 0.00 C HETATM 80 CB DPR A 7 -7.244 8.152 1.296 1.00 0.00 C HETATM 81 CG DPR A 7 -6.685 8.305 2.673 1.00 0.00 C HETATM 82 CD DPR A 7 -5.211 8.165 2.524 1.00 0.00 C HETATM 83 C DPR A 7 -5.863 7.496 -0.729 1.00 0.00 C HETATM 84 O DPR A 7 -6.804 6.961 -1.333 1.00 0.00 O HETATM 0 HG3 DPR A 7 -6.946 9.275 3.096 1.00 0.00 H new HETATM 0 HG2 DPR A 7 -7.085 7.546 3.345 1.00 0.00 H new HETATM 0 HD3 DPR A 7 -4.898 7.121 2.529 1.00 0.00 H new HETATM 0 HD2 DPR A 7 -4.671 8.663 3.329 1.00 0.00 H new HETATM 0 HB3 DPR A 7 -8.135 8.766 1.166 1.00 0.00 H new HETATM 0 HB2 DPR A 7 -7.538 7.120 1.106 1.00 0.00 H new HETATM 0 HA DPR A 7 -6.355 9.491 -0.242 1.00 0.00 H new ATOM 92 N VAL A 8 -4.612 7.149 -0.935 1.00 0.00 N ATOM 93 CA VAL A 8 -4.250 6.176 -1.937 1.00 0.00 C ATOM 94 C VAL A 8 -4.296 4.778 -1.342 1.00 0.00 C ATOM 95 O VAL A 8 -3.653 4.507 -0.317 1.00 0.00 O ATOM 96 CB VAL A 8 -2.829 6.454 -2.513 1.00 0.00 C ATOM 97 CG1 VAL A 8 -2.468 5.460 -3.611 1.00 0.00 C ATOM 98 CG2 VAL A 8 -2.733 7.880 -3.035 1.00 0.00 C ATOM 0 H VAL A 8 -3.822 7.532 -0.415 1.00 0.00 H new ATOM 0 HA VAL A 8 -4.969 6.252 -2.753 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.113 6.329 -1.701 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.471 5.683 -3.990 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.484 4.448 -3.206 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.191 5.537 -4.423 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.734 8.055 -3.433 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.469 8.029 -3.825 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.927 8.579 -2.222 1.00 0.00 H new ATOM 108 N LYS A 9 -5.087 3.913 -1.944 1.00 0.00 N ATOM 109 CA LYS A 9 -5.156 2.539 -1.512 1.00 0.00 C ATOM 110 C LYS A 9 -4.141 1.730 -2.285 1.00 0.00 C ATOM 111 O LYS A 9 -4.249 1.585 -3.507 1.00 0.00 O ATOM 112 CB LYS A 9 -6.546 1.919 -1.736 1.00 0.00 C ATOM 113 CG LYS A 9 -7.702 2.591 -1.013 1.00 0.00 C ATOM 114 CD LYS A 9 -8.971 1.755 -1.172 1.00 0.00 C ATOM 115 CE LYS A 9 -10.190 2.423 -0.556 1.00 0.00 C ATOM 116 NZ LYS A 9 -10.598 3.643 -1.280 1.00 0.00 N ATOM 0 H LYS A 9 -5.690 4.141 -2.734 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.950 2.523 -0.442 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.758 1.929 -2.805 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.509 0.874 -1.428 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.463 2.707 0.044 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.862 3.591 -1.416 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.155 1.578 -2.232 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.821 0.781 -0.707 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.020 1.717 -0.546 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.975 2.676 0.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.490 4.001 -0.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.859 4.368 -1.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.733 3.420 -2.287 1.00 0.00 H new ATOM 130 N VAL A 10 -3.154 1.249 -1.602 1.00 0.00 N ATOM 131 CA VAL A 10 -2.158 0.399 -2.205 1.00 0.00 C ATOM 132 C VAL A 10 -2.443 -1.022 -1.763 1.00 0.00 C ATOM 133 O VAL A 10 -2.463 -1.303 -0.570 1.00 0.00 O ATOM 134 CB VAL A 10 -0.724 0.809 -1.782 1.00 0.00 C ATOM 135 CG1 VAL A 10 0.312 -0.085 -2.440 1.00 0.00 C ATOM 136 CG2 VAL A 10 -0.459 2.270 -2.126 1.00 0.00 C ATOM 0 H VAL A 10 -3.008 1.429 -0.609 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.209 0.491 -3.290 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.644 0.687 -0.702 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.310 0.223 -2.127 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.142 -1.120 -2.142 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.229 -0.001 -3.524 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.553 2.538 -1.821 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.564 2.416 -3.201 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.175 2.903 -1.602 1.00 0.00 H new ATOM 146 N CYS A 11 -2.693 -1.896 -2.694 1.00 0.00 N ATOM 147 CA CYS A 11 -3.062 -3.244 -2.365 1.00 0.00 C ATOM 148 C CYS A 11 -2.034 -4.242 -2.861 1.00 0.00 C ATOM 149 O CYS A 11 -1.550 -4.155 -3.992 1.00 0.00 O ATOM 150 CB CYS A 11 -4.456 -3.570 -2.905 1.00 0.00 C ATOM 151 SG CYS A 11 -5.773 -2.430 -2.317 1.00 0.00 S ATOM 0 H CYS A 11 -2.648 -1.699 -3.694 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.091 -3.325 -1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.427 -3.544 -3.994 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.717 -4.589 -2.617 1.00 0.00 H new ATOM 156 N ARG A 12 -1.687 -5.153 -1.999 1.00 0.00 N ATOM 157 CA ARG A 12 -0.754 -6.193 -2.275 1.00 0.00 C ATOM 158 C ARG A 12 -1.018 -7.283 -1.228 1.00 0.00 C ATOM 159 O ARG A 12 -1.232 -6.956 -0.060 1.00 0.00 O ATOM 160 CB ARG A 12 0.685 -5.644 -2.121 1.00 0.00 C ATOM 161 CG ARG A 12 1.787 -6.533 -2.677 1.00 0.00 C ATOM 162 CD ARG A 12 1.682 -6.662 -4.186 1.00 0.00 C ATOM 163 NE ARG A 12 1.826 -5.375 -4.872 1.00 0.00 N ATOM 164 CZ ARG A 12 1.437 -5.111 -6.124 1.00 0.00 C ATOM 165 NH1 ARG A 12 0.799 -6.036 -6.852 1.00 0.00 N ATOM 166 NH2 ARG A 12 1.690 -3.914 -6.643 1.00 0.00 N ATOM 0 H ARG A 12 -2.063 -5.188 -1.051 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.860 -6.582 -3.288 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.740 -4.674 -2.615 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.879 -5.474 -1.062 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.760 -6.119 -2.412 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.726 -7.521 -2.220 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.450 -7.348 -4.543 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.718 -7.101 -4.443 1.00 0.00 H new ATOM 0 HE ARG A 12 2.261 -4.615 -4.349 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.605 -6.954 -6.453 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.507 -5.822 -7.806 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.176 -3.210 -6.088 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.399 -3.700 -7.597 1.00 0.00 H new ATOM 180 N PRO A 13 -1.063 -8.581 -1.617 1.00 0.00 N ATOM 181 CA PRO A 13 -1.247 -9.716 -0.663 1.00 0.00 C ATOM 182 C PRO A 13 -0.154 -9.755 0.422 1.00 0.00 C ATOM 183 O PRO A 13 -0.260 -10.469 1.433 1.00 0.00 O ATOM 184 CB PRO A 13 -1.134 -10.953 -1.560 1.00 0.00 C ATOM 185 CG PRO A 13 -1.516 -10.469 -2.913 1.00 0.00 C ATOM 186 CD PRO A 13 -1.007 -9.060 -3.009 1.00 0.00 C ATOM 0 HA PRO A 13 -2.190 -9.640 -0.122 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.121 -11.356 -1.554 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.796 -11.750 -1.222 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.077 -11.096 -3.689 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.597 -10.503 -3.049 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.008 -9.026 -3.405 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.627 -8.453 -3.668 1.00 0.00 H new ATOM 194 N ASP A 14 0.890 -9.002 0.185 1.00 0.00 N ATOM 195 CA ASP A 14 1.983 -8.854 1.099 1.00 0.00 C ATOM 196 C ASP A 14 1.919 -7.444 1.661 1.00 0.00 C ATOM 197 O ASP A 14 2.211 -6.479 0.946 1.00 0.00 O ATOM 198 CB ASP A 14 3.318 -9.057 0.380 1.00 0.00 C ATOM 199 CG ASP A 14 3.400 -10.375 -0.335 1.00 0.00 C ATOM 200 OD1 ASP A 14 3.563 -11.418 0.328 1.00 0.00 O ATOM 201 OD2 ASP A 14 3.313 -10.392 -1.586 1.00 0.00 O ATOM 0 H ASP A 14 1.002 -8.462 -0.673 1.00 0.00 H new ATOM 0 HA ASP A 14 1.910 -9.598 1.892 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.465 -8.250 -0.338 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.129 -8.991 1.105 1.00 0.00 H new ATOM 206 N PRO A 15 1.510 -7.287 2.930 1.00 0.00 N ATOM 207 CA PRO A 15 1.325 -5.967 3.554 1.00 0.00 C ATOM 208 C PRO A 15 2.612 -5.150 3.617 1.00 0.00 C ATOM 209 O PRO A 15 2.578 -3.925 3.494 1.00 0.00 O ATOM 210 CB PRO A 15 0.818 -6.294 4.961 1.00 0.00 C ATOM 211 CG PRO A 15 1.250 -7.692 5.199 1.00 0.00 C ATOM 212 CD PRO A 15 1.188 -8.374 3.871 1.00 0.00 C ATOM 0 HA PRO A 15 0.638 -5.348 2.977 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.242 -5.617 5.702 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.266 -6.198 5.024 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.260 -7.724 5.607 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.599 -8.184 5.921 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.904 -9.193 3.803 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.202 -8.796 3.679 1.00 0.00 H new ATOM 220 N GLU A 16 3.746 -5.830 3.781 1.00 0.00 N ATOM 221 CA GLU A 16 5.031 -5.158 3.821 1.00 0.00 C ATOM 222 C GLU A 16 5.314 -4.510 2.472 1.00 0.00 C ATOM 223 O GLU A 16 5.704 -3.351 2.405 1.00 0.00 O ATOM 224 CB GLU A 16 6.139 -6.137 4.188 1.00 0.00 C ATOM 225 CG GLU A 16 7.514 -5.520 4.224 1.00 0.00 C ATOM 226 CD GLU A 16 8.584 -6.519 4.553 1.00 0.00 C ATOM 227 OE1 GLU A 16 9.170 -6.435 5.641 1.00 0.00 O ATOM 228 OE2 GLU A 16 8.853 -7.420 3.720 1.00 0.00 O ATOM 0 H GLU A 16 3.795 -6.843 3.888 1.00 0.00 H new ATOM 0 HA GLU A 16 5.000 -4.383 4.587 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.920 -6.569 5.165 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.138 -6.957 3.470 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.730 -5.066 3.257 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.530 -4.719 4.963 1.00 0.00 H new ATOM 235 N GLU A 17 5.059 -5.255 1.403 1.00 0.00 N ATOM 236 CA GLU A 17 5.257 -4.757 0.047 1.00 0.00 C ATOM 237 C GLU A 17 4.280 -3.625 -0.245 1.00 0.00 C ATOM 238 O GLU A 17 4.635 -2.647 -0.887 1.00 0.00 O ATOM 239 CB GLU A 17 5.090 -5.881 -0.970 1.00 0.00 C ATOM 240 CG GLU A 17 6.121 -6.991 -0.848 1.00 0.00 C ATOM 241 CD GLU A 17 7.529 -6.529 -1.159 1.00 0.00 C ATOM 242 OE1 GLU A 17 8.286 -6.188 -0.226 1.00 0.00 O ATOM 243 OE2 GLU A 17 7.917 -6.526 -2.352 1.00 0.00 O ATOM 0 H GLU A 17 4.712 -6.213 1.450 1.00 0.00 H new ATOM 0 HA GLU A 17 6.274 -4.372 -0.035 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.095 -6.311 -0.859 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.144 -5.459 -1.973 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.093 -7.396 0.164 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.854 -7.803 -1.524 1.00 0.00 H new ATOM 250 N ALA A 18 3.063 -3.757 0.267 1.00 0.00 N ATOM 251 CA ALA A 18 2.046 -2.724 0.114 1.00 0.00 C ATOM 252 C ALA A 18 2.512 -1.422 0.768 1.00 0.00 C ATOM 253 O ALA A 18 2.486 -0.358 0.142 1.00 0.00 O ATOM 254 CB ALA A 18 0.720 -3.178 0.717 1.00 0.00 C ATOM 0 H ALA A 18 2.755 -4.574 0.795 1.00 0.00 H new ATOM 0 HA ALA A 18 1.893 -2.546 -0.950 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.025 -2.392 0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.381 -4.083 0.212 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.855 -3.384 1.779 1.00 0.00 H new ATOM 260 N ARG A 19 2.965 -1.522 2.020 1.00 0.00 N ATOM 261 CA ARG A 19 3.468 -0.371 2.772 1.00 0.00 C ATOM 262 C ARG A 19 4.671 0.223 2.035 1.00 0.00 C ATOM 263 O ARG A 19 4.785 1.427 1.878 1.00 0.00 O ATOM 264 CB ARG A 19 3.924 -0.808 4.160 1.00 0.00 C ATOM 265 CG ARG A 19 4.218 0.342 5.113 1.00 0.00 C ATOM 266 CD ARG A 19 5.159 -0.100 6.213 1.00 0.00 C ATOM 267 NE ARG A 19 6.509 -0.328 5.673 1.00 0.00 N ATOM 268 CZ ARG A 19 7.288 -1.395 5.896 1.00 0.00 C ATOM 269 NH1 ARG A 19 6.852 -2.395 6.669 1.00 0.00 N ATOM 270 NH2 ARG A 19 8.503 -1.461 5.327 1.00 0.00 N ATOM 0 H ARG A 19 2.993 -2.400 2.539 1.00 0.00 H new ATOM 0 HA ARG A 19 2.670 0.366 2.863 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.154 -1.441 4.600 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.821 -1.420 4.059 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.659 1.173 4.563 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.288 0.707 5.549 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.197 0.659 6.995 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.786 -1.014 6.674 1.00 0.00 H new ATOM 0 HE ARG A 19 6.890 0.400 5.068 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.924 -2.347 7.090 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.447 -3.206 6.837 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.828 -0.701 4.729 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.101 -2.271 5.493 1.00 0.00 H new ATOM 284 N ARG A 20 5.538 -0.664 1.582 1.00 0.00 N ATOM 285 CA ARG A 20 6.742 -0.337 0.824 1.00 0.00 C ATOM 286 C ARG A 20 6.399 0.516 -0.401 1.00 0.00 C ATOM 287 O ARG A 20 6.997 1.584 -0.618 1.00 0.00 O ATOM 288 CB ARG A 20 7.391 -1.646 0.400 1.00 0.00 C ATOM 289 CG ARG A 20 8.650 -1.549 -0.416 1.00 0.00 C ATOM 290 CD ARG A 20 9.104 -2.944 -0.776 1.00 0.00 C ATOM 291 NE ARG A 20 10.323 -2.960 -1.563 1.00 0.00 N ATOM 292 CZ ARG A 20 11.005 -4.062 -1.881 1.00 0.00 C ATOM 293 NH1 ARG A 20 10.563 -5.265 -1.515 1.00 0.00 N ATOM 294 NH2 ARG A 20 12.116 -3.961 -2.587 1.00 0.00 N ATOM 0 H ARG A 20 5.424 -1.666 1.734 1.00 0.00 H new ATOM 0 HA ARG A 20 7.428 0.244 1.440 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.613 -2.221 1.299 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.660 -2.218 -0.172 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.471 -0.965 -1.319 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.427 -1.033 0.148 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.261 -3.516 0.138 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.312 -3.445 -1.333 1.00 0.00 H new ATOM 0 HE ARG A 20 10.684 -2.066 -1.897 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.695 -5.350 -0.986 1.00 0.00 H new ATOM 0 HH12 ARG A 20 11.093 -6.100 -1.764 1.00 0.00 H new ATOM 0 HH21 ARG A 20 12.449 -3.044 -2.886 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.642 -4.800 -2.833 1.00 0.00 H new ATOM 308 N GLU A 21 5.432 0.055 -1.181 1.00 0.00 N ATOM 309 CA GLU A 21 4.964 0.777 -2.348 1.00 0.00 C ATOM 310 C GLU A 21 4.336 2.110 -1.945 1.00 0.00 C ATOM 311 O GLU A 21 4.574 3.129 -2.581 1.00 0.00 O ATOM 312 CB GLU A 21 3.957 -0.062 -3.141 1.00 0.00 C ATOM 313 CG GLU A 21 4.545 -1.288 -3.816 1.00 0.00 C ATOM 314 CD GLU A 21 3.507 -2.094 -4.569 1.00 0.00 C ATOM 315 OE1 GLU A 21 2.998 -1.624 -5.625 1.00 0.00 O ATOM 316 OE2 GLU A 21 3.201 -3.218 -4.163 1.00 0.00 O ATOM 0 H GLU A 21 4.952 -0.830 -1.020 1.00 0.00 H new ATOM 0 HA GLU A 21 5.826 0.977 -2.985 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.161 -0.381 -2.468 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.498 0.569 -3.901 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.329 -0.977 -4.507 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.016 -1.921 -3.064 1.00 0.00 H new ATOM 323 N ALA A 22 3.565 2.091 -0.872 1.00 0.00 N ATOM 324 CA ALA A 22 2.887 3.282 -0.363 1.00 0.00 C ATOM 325 C ALA A 22 3.876 4.368 0.058 1.00 0.00 C ATOM 326 O ALA A 22 3.795 5.498 -0.420 1.00 0.00 O ATOM 327 CB ALA A 22 1.971 2.922 0.793 1.00 0.00 C ATOM 0 H ALA A 22 3.388 1.249 -0.324 1.00 0.00 H new ATOM 0 HA ALA A 22 2.286 3.686 -1.178 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.475 3.821 1.158 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.221 2.207 0.454 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.558 2.479 1.598 1.00 0.00 H new ATOM 333 N GLU A 23 4.830 4.012 0.908 1.00 0.00 N ATOM 334 CA GLU A 23 5.831 4.961 1.420 1.00 0.00 C ATOM 335 C GLU A 23 6.657 5.573 0.284 1.00 0.00 C ATOM 336 O GLU A 23 7.030 6.742 0.333 1.00 0.00 O ATOM 337 CB GLU A 23 6.765 4.277 2.418 1.00 0.00 C ATOM 338 CG GLU A 23 6.082 3.715 3.649 1.00 0.00 C ATOM 339 CD GLU A 23 7.061 3.036 4.571 1.00 0.00 C ATOM 340 OE1 GLU A 23 7.596 3.694 5.491 1.00 0.00 O ATOM 341 OE2 GLU A 23 7.335 1.841 4.392 1.00 0.00 O ATOM 0 H GLU A 23 4.939 3.063 1.266 1.00 0.00 H new ATOM 0 HA GLU A 23 5.289 5.761 1.924 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.287 3.467 1.909 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.522 4.994 2.736 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.577 4.520 4.184 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.314 3.003 3.346 1.00 0.00 H new ATOM 348 N GLU A 24 6.888 4.790 -0.757 1.00 0.00 N ATOM 349 CA GLU A 24 7.684 5.222 -1.902 1.00 0.00 C ATOM 350 C GLU A 24 6.880 6.218 -2.780 1.00 0.00 C ATOM 351 O GLU A 24 7.425 6.893 -3.652 1.00 0.00 O ATOM 352 CB GLU A 24 8.111 3.982 -2.714 1.00 0.00 C ATOM 353 CG GLU A 24 9.140 4.234 -3.814 1.00 0.00 C ATOM 354 CD GLU A 24 10.450 4.774 -3.280 1.00 0.00 C ATOM 355 OE1 GLU A 24 11.239 3.996 -2.685 1.00 0.00 O ATOM 356 OE2 GLU A 24 10.724 5.978 -3.451 1.00 0.00 O ATOM 0 H GLU A 24 6.531 3.838 -0.835 1.00 0.00 H new ATOM 0 HA GLU A 24 8.576 5.742 -1.553 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.517 3.241 -2.025 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.222 3.543 -3.167 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.327 3.304 -4.350 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.728 4.940 -4.535 1.00 0.00 H new ATOM 363 N ARG A 25 5.587 6.295 -2.544 1.00 0.00 N ATOM 364 CA ARG A 25 4.727 7.204 -3.289 1.00 0.00 C ATOM 365 C ARG A 25 4.345 8.392 -2.423 1.00 0.00 C ATOM 366 O ARG A 25 4.239 9.523 -2.908 1.00 0.00 O ATOM 367 CB ARG A 25 3.493 6.465 -3.803 1.00 0.00 C ATOM 368 CG ARG A 25 3.861 5.321 -4.719 1.00 0.00 C ATOM 369 CD ARG A 25 2.675 4.473 -5.112 1.00 0.00 C ATOM 370 NE ARG A 25 3.131 3.294 -5.854 1.00 0.00 N ATOM 371 CZ ARG A 25 2.608 2.080 -5.772 1.00 0.00 C ATOM 372 NH1 ARG A 25 1.416 1.903 -5.239 1.00 0.00 N ATOM 373 NH2 ARG A 25 3.253 1.053 -6.303 1.00 0.00 N ATOM 0 H ARG A 25 5.102 5.738 -1.840 1.00 0.00 H new ATOM 0 HA ARG A 25 5.271 7.582 -4.154 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.920 6.083 -2.958 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.848 7.163 -4.336 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.329 5.720 -5.619 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.602 4.692 -4.226 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.126 4.164 -4.222 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.987 5.056 -5.724 1.00 0.00 H new ATOM 0 HE ARG A 25 3.920 3.419 -6.489 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.891 2.703 -4.887 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.018 0.966 -5.179 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.147 1.199 -6.772 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.856 0.115 -6.243 1.00 0.00 H new ATOM 387 N CYS A 26 4.175 8.142 -1.148 1.00 0.00 N ATOM 388 CA CYS A 26 3.853 9.175 -0.182 1.00 0.00 C ATOM 389 C CYS A 26 5.104 9.959 0.210 1.00 0.00 C ATOM 390 O CYS A 26 5.820 9.591 1.144 1.00 0.00 O ATOM 391 CB CYS A 26 3.199 8.558 1.057 1.00 0.00 C ATOM 392 SG CYS A 26 1.597 7.736 0.735 1.00 0.00 S ATOM 0 H CYS A 26 4.256 7.209 -0.743 1.00 0.00 H new ATOM 0 HA CYS A 26 3.147 9.867 -0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.886 7.831 1.492 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.049 9.340 1.801 1.00 0.00 H new HETATM 397 N NH2 A 27 5.375 11.023 -0.507 1.00 0.00 N TER 400 NH2 A 27