USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 245 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 NoAdj-H: A 21 HIS HE2 : A 21 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD NoAdj-H: A 25 HIS HE2 : A 25 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD Set 1.1: A 13 SER OG : rot 180:sc= 0.592 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -4.99! C(o=-4.4!,f=-10!) USER MOD Single : A 1 LYS N :NH3+ -128:sc= -0.636 (180deg=-2.66!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN :FLIP amide:sc= -1.22 F(o=-5.5!,f=-1.2) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -3.7! C(o=-3.7!,f=-3.2!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0977 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 96:sc= 0.634 USER MOD Single : A 22 THR OG1 : rot 84:sc= 0.439 USER MOD Single : A 24 THR OG1 : rot -43:sc= 0.606 USER MOD Single : A 26 THR OG1 : rot -60:sc= 0.534 USER MOD Single : A 29 LYS NZ :NH3+ -161:sc= -0.0503 (180deg=-0.408) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.356 12.131 -2.970 1.00 0.00 N ATOM 2 CA LYS A 1 -7.272 10.992 -3.927 1.00 0.00 C ATOM 3 C LYS A 1 -6.659 9.768 -3.213 1.00 0.00 C ATOM 4 O LYS A 1 -5.502 9.457 -3.417 1.00 0.00 O ATOM 5 CB LYS A 1 -6.390 11.374 -5.145 1.00 0.00 C ATOM 6 CG LYS A 1 -6.996 12.575 -5.903 1.00 0.00 C ATOM 7 CD LYS A 1 -6.170 12.870 -7.182 1.00 0.00 C ATOM 8 CE LYS A 1 -4.734 13.307 -6.819 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.952 13.558 -8.063 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.324 12.511 -2.967 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.111 11.801 -2.015 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.692 12.877 -3.259 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.275 10.752 -4.280 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.383 11.621 -4.808 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.301 10.521 -5.817 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.031 12.362 -6.170 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.008 13.454 -5.258 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.136 11.981 -7.812 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.657 13.653 -7.763 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.762 14.209 -6.208 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.249 12.534 -6.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.986 13.852 -7.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.913 12.687 -8.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.411 14.310 -8.615 1.00 0.00 H new ATOM 25 N PRO A 2 -7.435 9.100 -2.385 1.00 0.00 N ATOM 26 CA PRO A 2 -7.055 7.778 -1.810 1.00 0.00 C ATOM 27 C PRO A 2 -6.600 6.783 -2.881 1.00 0.00 C ATOM 28 O PRO A 2 -6.839 6.960 -4.059 1.00 0.00 O ATOM 29 CB PRO A 2 -8.310 7.338 -1.054 1.00 0.00 C ATOM 30 CG PRO A 2 -8.921 8.690 -0.617 1.00 0.00 C ATOM 31 CD PRO A 2 -8.770 9.545 -1.890 1.00 0.00 C ATOM 0 HA PRO A 2 -6.188 7.835 -1.152 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.990 6.771 -1.690 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.069 6.705 -0.200 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.964 8.587 -0.318 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.388 9.123 0.229 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.562 9.350 -2.613 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.793 10.613 -1.673 1.00 0.00 H new ATOM 39 N PHE A 3 -5.950 5.762 -2.403 1.00 0.00 N ATOM 40 CA PHE A 3 -5.422 4.676 -3.281 1.00 0.00 C ATOM 41 C PHE A 3 -5.898 3.353 -2.695 1.00 0.00 C ATOM 42 O PHE A 3 -6.066 3.268 -1.499 1.00 0.00 O ATOM 43 CB PHE A 3 -3.895 4.782 -3.281 1.00 0.00 C ATOM 44 CG PHE A 3 -3.489 5.969 -4.167 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.381 7.240 -3.635 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.239 5.778 -5.513 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.029 8.306 -4.436 1.00 0.00 C ATOM 48 CE2 PHE A 3 -2.886 6.842 -6.315 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.782 8.107 -5.777 1.00 0.00 C ATOM 0 H PHE A 3 -5.756 5.629 -1.411 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.773 4.752 -4.310 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.525 4.923 -2.265 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.451 3.860 -3.656 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.574 7.400 -2.584 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.321 4.789 -5.939 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -2.947 9.296 -4.013 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.691 6.685 -7.365 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.507 8.941 -6.406 1.00 0.00 H new ATOM 59 N GLN A 4 -6.096 2.369 -3.532 1.00 0.00 N ATOM 60 CA GLN A 4 -6.563 1.037 -3.036 1.00 0.00 C ATOM 61 C GLN A 4 -5.590 -0.044 -3.494 1.00 0.00 C ATOM 62 O GLN A 4 -5.087 0.017 -4.602 1.00 0.00 O ATOM 63 CB GLN A 4 -7.983 0.764 -3.614 1.00 0.00 C ATOM 64 CG GLN A 4 -8.598 -0.547 -3.095 1.00 0.00 C ATOM 65 CD GLN A 4 -8.836 -0.453 -1.590 1.00 0.00 C ATOM 66 OE1 GLN A 4 -8.262 -1.337 -0.830 1.00 0.00 O flip ATOM 67 NE2 GLN A 4 -9.535 0.410 -1.098 1.00 0.00 N flip ATOM 0 H GLN A 4 -5.955 2.429 -4.540 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.605 1.030 -1.947 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.640 1.595 -3.357 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.926 0.727 -4.702 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.539 -0.745 -3.608 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.933 -1.382 -3.315 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.985 1.104 -1.695 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.672 0.441 -0.088 1.00 0.00 H new ATOM 76 N CYS A 5 -5.352 -1.000 -2.634 1.00 0.00 N ATOM 77 CA CYS A 5 -4.426 -2.101 -2.999 1.00 0.00 C ATOM 78 C CYS A 5 -5.381 -3.130 -3.585 1.00 0.00 C ATOM 79 O CYS A 5 -6.281 -3.595 -2.913 1.00 0.00 O ATOM 80 CB CYS A 5 -3.742 -2.658 -1.764 1.00 0.00 C ATOM 81 SG CYS A 5 -2.608 -4.017 -2.119 1.00 0.00 S ATOM 0 H CYS A 5 -5.759 -1.062 -1.701 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.625 -1.799 -3.674 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.192 -1.857 -1.270 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.501 -3.003 -1.062 1.00 0.00 H new ATOM 86 N LYS A 6 -5.156 -3.454 -4.829 1.00 0.00 N ATOM 87 CA LYS A 6 -6.029 -4.450 -5.523 1.00 0.00 C ATOM 88 C LYS A 6 -5.351 -5.815 -5.405 1.00 0.00 C ATOM 89 O LYS A 6 -5.347 -6.614 -6.321 1.00 0.00 O ATOM 90 CB LYS A 6 -6.168 -4.005 -6.998 1.00 0.00 C ATOM 91 CG LYS A 6 -6.776 -2.576 -7.097 1.00 0.00 C ATOM 92 CD LYS A 6 -8.278 -2.547 -6.704 1.00 0.00 C ATOM 93 CE LYS A 6 -9.125 -3.278 -7.768 1.00 0.00 C ATOM 94 NZ LYS A 6 -10.572 -3.209 -7.418 1.00 0.00 N ATOM 0 H LYS A 6 -4.402 -3.071 -5.399 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.025 -4.515 -5.085 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.190 -4.022 -7.480 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.801 -4.711 -7.536 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.219 -1.901 -6.447 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.662 -2.205 -8.115 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.416 -3.020 -5.732 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.616 -1.515 -6.607 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.959 -2.827 -8.746 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.811 -4.319 -7.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.129 -3.705 -8.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.727 -3.660 -6.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.871 -2.214 -7.373 1.00 0.00 H new ATOM 108 N THR A 7 -4.795 -6.013 -4.237 1.00 0.00 N ATOM 109 CA THR A 7 -4.083 -7.273 -3.909 1.00 0.00 C ATOM 110 C THR A 7 -4.639 -7.807 -2.587 1.00 0.00 C ATOM 111 O THR A 7 -4.902 -8.990 -2.483 1.00 0.00 O ATOM 112 CB THR A 7 -2.579 -6.972 -3.790 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.250 -6.265 -4.980 1.00 0.00 O ATOM 114 CG2 THR A 7 -1.765 -8.274 -3.879 1.00 0.00 C ATOM 0 H THR A 7 -4.809 -5.330 -3.479 1.00 0.00 H new ATOM 0 HA THR A 7 -4.228 -8.024 -4.686 1.00 0.00 H new ATOM 0 HB THR A 7 -2.370 -6.448 -2.857 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.297 -6.037 -4.972 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.703 -8.046 -3.793 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.059 -8.943 -3.070 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.956 -8.758 -4.837 1.00 0.00 H new ATOM 122 N CYS A 8 -4.806 -6.929 -1.618 1.00 0.00 N ATOM 123 CA CYS A 8 -5.344 -7.378 -0.290 1.00 0.00 C ATOM 124 C CYS A 8 -6.650 -6.643 0.003 1.00 0.00 C ATOM 125 O CYS A 8 -7.536 -7.199 0.621 1.00 0.00 O ATOM 126 CB CYS A 8 -4.311 -7.083 0.811 1.00 0.00 C ATOM 127 SG CYS A 8 -3.868 -5.357 1.116 1.00 0.00 S ATOM 0 H CYS A 8 -4.595 -5.934 -1.689 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.537 -8.451 -0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.688 -7.501 1.744 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.397 -7.624 0.566 1.00 0.00 H new ATOM 132 N GLN A 9 -6.675 -5.414 -0.458 1.00 0.00 N ATOM 133 CA GLN A 9 -7.805 -4.433 -0.344 1.00 0.00 C ATOM 134 C GLN A 9 -7.666 -3.567 0.907 1.00 0.00 C ATOM 135 O GLN A 9 -8.464 -3.595 1.824 1.00 0.00 O ATOM 136 CB GLN A 9 -9.208 -5.148 -0.336 1.00 0.00 C ATOM 137 CG GLN A 9 -9.527 -5.704 -1.756 1.00 0.00 C ATOM 138 CD GLN A 9 -8.568 -6.819 -2.206 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.704 -7.966 -1.830 1.00 0.00 O ATOM 140 NE2 GLN A 9 -7.581 -6.524 -3.008 1.00 0.00 N ATOM 0 H GLN A 9 -5.877 -5.019 -0.956 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.750 -3.795 -1.226 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.208 -5.960 0.391 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -9.982 -4.445 -0.028 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.548 -6.087 -1.767 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.485 -4.887 -2.476 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.456 -5.565 -3.331 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.935 -7.253 -3.312 1.00 0.00 H new ATOM 149 N ARG A 10 -6.601 -2.809 0.865 1.00 0.00 N ATOM 150 CA ARG A 10 -6.238 -1.861 1.964 1.00 0.00 C ATOM 151 C ARG A 10 -6.238 -0.486 1.285 1.00 0.00 C ATOM 152 O ARG A 10 -5.994 -0.433 0.098 1.00 0.00 O ATOM 153 CB ARG A 10 -4.850 -2.247 2.490 1.00 0.00 C ATOM 154 CG ARG A 10 -4.502 -1.380 3.710 1.00 0.00 C ATOM 155 CD ARG A 10 -3.221 -1.947 4.379 1.00 0.00 C ATOM 156 NE ARG A 10 -2.830 -1.155 5.592 1.00 0.00 N ATOM 157 CZ ARG A 10 -3.552 -0.157 6.031 1.00 0.00 C ATOM 158 NH1 ARG A 10 -4.629 -0.421 6.718 1.00 0.00 N ATOM 159 NH2 ARG A 10 -3.174 1.065 5.768 1.00 0.00 N ATOM 0 H ARG A 10 -5.944 -2.808 0.085 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.916 -1.873 2.818 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.834 -3.302 2.764 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.103 -2.110 1.709 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.342 -0.346 3.405 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.329 -1.378 4.420 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.388 -2.986 4.662 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.402 -1.940 3.660 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.975 -1.403 6.089 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.892 -1.389 6.902 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.208 0.341 7.071 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.326 1.231 5.227 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.727 1.853 6.104 1.00 0.00 H new ATOM 173 N LYS A 11 -6.490 0.577 2.010 1.00 0.00 N ATOM 174 CA LYS A 11 -6.499 1.927 1.352 1.00 0.00 C ATOM 175 C LYS A 11 -5.340 2.789 1.874 1.00 0.00 C ATOM 176 O LYS A 11 -4.849 2.584 2.967 1.00 0.00 O ATOM 177 CB LYS A 11 -7.886 2.561 1.654 1.00 0.00 C ATOM 178 CG LYS A 11 -8.087 3.900 0.896 1.00 0.00 C ATOM 179 CD LYS A 11 -9.545 4.411 1.051 1.00 0.00 C ATOM 180 CE LYS A 11 -9.885 4.742 2.517 1.00 0.00 C ATOM 181 NZ LYS A 11 -11.282 5.257 2.599 1.00 0.00 N ATOM 0 H LYS A 11 -6.687 0.573 3.011 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.353 1.849 0.275 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.674 1.862 1.372 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.981 2.733 2.726 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.393 4.648 1.280 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.856 3.763 -0.160 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.685 5.300 0.436 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.236 3.654 0.680 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.777 3.852 3.136 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.189 5.486 2.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.512 5.481 3.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.370 6.117 2.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.940 4.533 2.246 1.00 0.00 H new ATOM 195 N PHE A 12 -4.947 3.728 1.049 1.00 0.00 N ATOM 196 CA PHE A 12 -3.829 4.668 1.368 1.00 0.00 C ATOM 197 C PHE A 12 -4.194 6.104 1.001 1.00 0.00 C ATOM 198 O PHE A 12 -5.318 6.397 0.641 1.00 0.00 O ATOM 199 CB PHE A 12 -2.584 4.189 0.583 1.00 0.00 C ATOM 200 CG PHE A 12 -2.271 2.771 1.052 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.521 2.563 2.194 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.759 1.690 0.348 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.268 1.280 2.625 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.506 0.412 0.775 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.761 0.208 1.914 1.00 0.00 C ATOM 0 H PHE A 12 -5.371 3.886 0.135 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.626 4.665 2.439 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.776 4.205 -0.490 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.737 4.850 0.765 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.134 3.406 2.748 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.344 1.851 -0.545 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.684 1.114 3.518 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.890 -0.431 0.220 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.562 -0.798 2.252 1.00 0.00 H new ATOM 215 N SER A 13 -3.195 6.941 1.105 1.00 0.00 N ATOM 216 CA SER A 13 -3.324 8.396 0.800 1.00 0.00 C ATOM 217 C SER A 13 -2.586 8.767 -0.502 1.00 0.00 C ATOM 218 O SER A 13 -3.112 9.521 -1.299 1.00 0.00 O ATOM 219 CB SER A 13 -2.751 9.177 1.990 1.00 0.00 C ATOM 220 OG SER A 13 -1.442 8.659 2.172 1.00 0.00 O ATOM 0 H SER A 13 -2.259 6.663 1.401 1.00 0.00 H new ATOM 0 HA SER A 13 -4.374 8.648 0.648 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.727 10.247 1.785 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.359 9.037 2.884 1.00 0.00 H new ATOM 0 HG SER A 13 -1.010 9.118 2.923 1.00 0.00 H new ATOM 226 N ARG A 14 -1.398 8.233 -0.677 1.00 0.00 N ATOM 227 CA ARG A 14 -0.584 8.524 -1.910 1.00 0.00 C ATOM 228 C ARG A 14 -0.386 7.267 -2.774 1.00 0.00 C ATOM 229 O ARG A 14 -0.681 6.159 -2.371 1.00 0.00 O ATOM 230 CB ARG A 14 0.813 9.049 -1.524 1.00 0.00 C ATOM 231 CG ARG A 14 0.758 10.428 -0.846 1.00 0.00 C ATOM 232 CD ARG A 14 2.202 10.816 -0.466 1.00 0.00 C ATOM 233 NE ARG A 14 2.229 12.258 -0.066 1.00 0.00 N ATOM 234 CZ ARG A 14 2.660 12.668 1.103 1.00 0.00 C ATOM 235 NH1 ARG A 14 3.086 11.839 2.021 1.00 0.00 N ATOM 236 NH2 ARG A 14 2.653 13.953 1.325 1.00 0.00 N ATOM 0 H ARG A 14 -0.951 7.601 -0.013 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.137 9.273 -2.477 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.292 8.337 -0.853 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.434 9.112 -2.418 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.326 11.169 -1.519 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.124 10.395 0.040 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.557 10.191 0.354 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.872 10.646 -1.309 1.00 0.00 H new ATOM 0 HE ARG A 14 1.897 12.954 -0.733 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.091 10.835 1.839 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.414 12.196 2.918 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.321 14.593 0.604 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.979 14.318 2.220 1.00 0.00 H new ATOM 250 N SER A 15 0.139 7.500 -3.951 1.00 0.00 N ATOM 251 CA SER A 15 0.406 6.399 -4.927 1.00 0.00 C ATOM 252 C SER A 15 1.742 5.763 -4.541 1.00 0.00 C ATOM 253 O SER A 15 1.906 4.562 -4.593 1.00 0.00 O ATOM 254 CB SER A 15 0.476 6.993 -6.350 1.00 0.00 C ATOM 255 OG SER A 15 1.500 7.981 -6.324 1.00 0.00 O ATOM 0 H SER A 15 0.399 8.428 -4.283 1.00 0.00 H new ATOM 0 HA SER A 15 -0.383 5.647 -4.909 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.702 6.219 -7.083 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.480 7.432 -6.635 1.00 0.00 H new ATOM 0 HG SER A 15 1.584 8.388 -7.211 1.00 0.00 H new ATOM 261 N ASP A 16 2.662 6.605 -4.147 1.00 0.00 N ATOM 262 CA ASP A 16 4.014 6.143 -3.735 1.00 0.00 C ATOM 263 C ASP A 16 3.814 5.352 -2.439 1.00 0.00 C ATOM 264 O ASP A 16 4.581 4.462 -2.131 1.00 0.00 O ATOM 265 CB ASP A 16 4.909 7.390 -3.539 1.00 0.00 C ATOM 266 CG ASP A 16 4.160 8.471 -2.739 1.00 0.00 C ATOM 267 OD1 ASP A 16 4.017 8.280 -1.544 1.00 0.00 O ATOM 268 OD2 ASP A 16 3.765 9.434 -3.376 1.00 0.00 O ATOM 0 H ASP A 16 2.526 7.615 -4.094 1.00 0.00 H new ATOM 0 HA ASP A 16 4.503 5.507 -4.473 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.823 7.110 -3.016 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.206 7.788 -4.509 1.00 0.00 H new ATOM 273 N HIS A 17 2.774 5.701 -1.713 1.00 0.00 N ATOM 274 CA HIS A 17 2.498 4.976 -0.442 1.00 0.00 C ATOM 275 C HIS A 17 2.015 3.593 -0.889 1.00 0.00 C ATOM 276 O HIS A 17 2.628 2.597 -0.552 1.00 0.00 O ATOM 277 CB HIS A 17 1.398 5.711 0.373 1.00 0.00 C ATOM 278 CG HIS A 17 1.969 6.966 1.053 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.274 7.834 1.710 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.265 7.453 1.142 1.00 0.00 C ATOM 281 CE1 HIS A 17 2.044 8.766 2.168 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.294 8.571 1.839 1.00 0.00 N ATOM 0 H HIS A 17 2.117 6.446 -1.946 1.00 0.00 H new ATOM 0 HA HIS A 17 3.372 4.917 0.206 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.577 5.991 -0.286 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.987 5.039 1.126 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.264 7.790 1.848 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.131 6.981 0.701 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.696 9.605 2.752 1.00 0.00 H new ATOM 290 N LEU A 18 0.931 3.568 -1.632 1.00 0.00 N ATOM 291 CA LEU A 18 0.360 2.281 -2.147 1.00 0.00 C ATOM 292 C LEU A 18 1.505 1.366 -2.622 1.00 0.00 C ATOM 293 O LEU A 18 1.577 0.222 -2.233 1.00 0.00 O ATOM 294 CB LEU A 18 -0.604 2.621 -3.297 1.00 0.00 C ATOM 295 CG LEU A 18 -1.256 1.345 -3.883 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.232 0.745 -2.864 1.00 0.00 C ATOM 297 CD2 LEU A 18 -2.002 1.712 -5.189 1.00 0.00 C ATOM 0 H LEU A 18 0.410 4.400 -1.907 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.185 1.749 -1.367 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.381 3.295 -2.936 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.064 3.149 -4.083 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.486 0.605 -4.103 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.688 -0.153 -3.282 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.693 0.488 -1.952 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.010 1.473 -2.633 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.464 0.818 -5.608 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.773 2.451 -4.972 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.295 2.126 -5.908 1.00 0.00 H new ATOM 309 N LYS A 19 2.354 1.903 -3.466 1.00 0.00 N ATOM 310 CA LYS A 19 3.529 1.149 -4.013 1.00 0.00 C ATOM 311 C LYS A 19 4.280 0.423 -2.891 1.00 0.00 C ATOM 312 O LYS A 19 4.271 -0.793 -2.813 1.00 0.00 O ATOM 313 CB LYS A 19 4.461 2.178 -4.735 1.00 0.00 C ATOM 314 CG LYS A 19 5.897 1.624 -5.023 1.00 0.00 C ATOM 315 CD LYS A 19 5.914 0.531 -6.113 1.00 0.00 C ATOM 316 CE LYS A 19 5.599 1.166 -7.487 1.00 0.00 C ATOM 317 NZ LYS A 19 5.735 0.147 -8.561 1.00 0.00 N ATOM 0 H LYS A 19 2.279 2.861 -3.808 1.00 0.00 H new ATOM 0 HA LYS A 19 3.194 0.387 -4.717 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.000 2.476 -5.676 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.542 3.075 -4.122 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.543 2.446 -5.331 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.315 1.218 -4.102 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.889 0.045 -6.140 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.180 -0.241 -5.880 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.588 1.572 -7.486 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.277 1.998 -7.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.522 0.582 -9.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.708 -0.221 -8.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.071 -0.634 -8.385 1.00 0.00 H new ATOM 331 N THR A 20 4.909 1.223 -2.064 1.00 0.00 N ATOM 332 CA THR A 20 5.699 0.707 -0.907 1.00 0.00 C ATOM 333 C THR A 20 4.975 -0.422 -0.181 1.00 0.00 C ATOM 334 O THR A 20 5.569 -1.411 0.201 1.00 0.00 O ATOM 335 CB THR A 20 5.977 1.890 0.045 1.00 0.00 C ATOM 336 OG1 THR A 20 6.614 2.846 -0.792 1.00 0.00 O ATOM 337 CG2 THR A 20 7.073 1.544 1.073 1.00 0.00 C ATOM 0 H THR A 20 4.906 2.240 -2.148 1.00 0.00 H new ATOM 0 HA THR A 20 6.636 0.284 -1.269 1.00 0.00 H new ATOM 0 HB THR A 20 5.059 2.188 0.551 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.950 3.489 -1.119 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.242 2.400 1.726 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.755 0.689 1.670 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.997 1.298 0.550 1.00 0.00 H new ATOM 345 N HIS A 21 3.697 -0.214 -0.021 1.00 0.00 N ATOM 346 CA HIS A 21 2.855 -1.225 0.669 1.00 0.00 C ATOM 347 C HIS A 21 2.722 -2.554 -0.108 1.00 0.00 C ATOM 348 O HIS A 21 3.137 -3.592 0.367 1.00 0.00 O ATOM 349 CB HIS A 21 1.420 -0.631 0.907 1.00 0.00 C ATOM 350 CG HIS A 21 0.484 -1.824 1.146 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.337 -2.449 2.270 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.336 -2.500 0.256 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.490 -3.432 2.113 1.00 0.00 C ATOM 354 NE2 HIS A 21 -0.923 -3.496 0.879 1.00 0.00 N ATOM 0 H HIS A 21 3.200 0.617 -0.341 1.00 0.00 H new ATOM 0 HA HIS A 21 3.354 -1.454 1.610 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.417 0.042 1.765 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.094 -0.050 0.045 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.801 -2.204 3.145 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.471 -2.247 -0.785 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.785 -4.112 2.899 1.00 0.00 H new ATOM 362 N THR A 22 2.154 -2.454 -1.282 1.00 0.00 N ATOM 363 CA THR A 22 1.911 -3.625 -2.179 1.00 0.00 C ATOM 364 C THR A 22 3.088 -4.563 -2.197 1.00 0.00 C ATOM 365 O THR A 22 2.913 -5.758 -2.112 1.00 0.00 O ATOM 366 CB THR A 22 1.619 -3.119 -3.594 1.00 0.00 C ATOM 367 OG1 THR A 22 0.552 -2.197 -3.421 1.00 0.00 O ATOM 368 CG2 THR A 22 0.993 -4.212 -4.481 1.00 0.00 C ATOM 0 H THR A 22 1.835 -1.567 -1.672 1.00 0.00 H new ATOM 0 HA THR A 22 1.055 -4.182 -1.797 1.00 0.00 H new ATOM 0 HB THR A 22 2.540 -2.746 -4.042 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.914 -1.322 -3.167 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.803 -3.809 -5.476 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.679 -5.056 -4.557 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.054 -4.546 -4.039 1.00 0.00 H new ATOM 376 N ARG A 23 4.241 -3.964 -2.325 1.00 0.00 N ATOM 377 CA ARG A 23 5.525 -4.715 -2.356 1.00 0.00 C ATOM 378 C ARG A 23 5.563 -5.978 -1.452 1.00 0.00 C ATOM 379 O ARG A 23 6.211 -6.952 -1.784 1.00 0.00 O ATOM 380 CB ARG A 23 6.663 -3.734 -1.966 1.00 0.00 C ATOM 381 CG ARG A 23 8.028 -4.450 -2.133 1.00 0.00 C ATOM 382 CD ARG A 23 9.207 -3.471 -1.978 1.00 0.00 C ATOM 383 NE ARG A 23 9.098 -2.775 -0.658 1.00 0.00 N ATOM 384 CZ ARG A 23 9.085 -1.468 -0.585 1.00 0.00 C ATOM 385 NH1 ARG A 23 8.591 -0.760 -1.562 1.00 0.00 N ATOM 386 NH2 ARG A 23 9.575 -0.905 0.483 1.00 0.00 N ATOM 0 H ARG A 23 4.347 -2.953 -2.412 1.00 0.00 H new ATOM 0 HA ARG A 23 5.650 -5.099 -3.368 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.625 -2.845 -2.595 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.536 -3.401 -0.936 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.115 -5.245 -1.392 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.074 -4.922 -3.114 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.153 -4.009 -2.042 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.199 -2.742 -2.789 1.00 0.00 H new ATOM 0 HE ARG A 23 9.033 -3.327 0.197 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.213 -1.224 -2.388 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.583 0.258 -1.501 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.955 -1.481 1.234 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.578 0.111 0.568 1.00 0.00 H new ATOM 400 N THR A 24 4.858 -5.950 -0.342 1.00 0.00 N ATOM 401 CA THR A 24 4.852 -7.134 0.588 1.00 0.00 C ATOM 402 C THR A 24 3.954 -8.285 0.081 1.00 0.00 C ATOM 403 O THR A 24 3.622 -9.205 0.805 1.00 0.00 O ATOM 404 CB THR A 24 4.378 -6.626 1.962 1.00 0.00 C ATOM 405 OG1 THR A 24 4.639 -7.692 2.866 1.00 0.00 O ATOM 406 CG2 THR A 24 2.843 -6.409 2.036 1.00 0.00 C ATOM 0 H THR A 24 4.287 -5.161 -0.039 1.00 0.00 H new ATOM 0 HA THR A 24 5.855 -7.555 0.649 1.00 0.00 H new ATOM 0 HB THR A 24 4.878 -5.681 2.172 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.376 -8.542 2.455 1.00 0.00 H new ATOM 0 HG21 THR A 24 2.574 -6.051 3.030 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.543 -5.672 1.291 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.332 -7.352 1.839 1.00 0.00 H new ATOM 414 N HIS A 25 3.601 -8.172 -1.168 1.00 0.00 N ATOM 415 CA HIS A 25 2.744 -9.171 -1.871 1.00 0.00 C ATOM 416 C HIS A 25 3.611 -9.864 -2.944 1.00 0.00 C ATOM 417 O HIS A 25 3.150 -10.754 -3.633 1.00 0.00 O ATOM 418 CB HIS A 25 1.552 -8.466 -2.553 1.00 0.00 C ATOM 419 CG HIS A 25 0.603 -7.807 -1.535 1.00 0.00 C ATOM 420 ND1 HIS A 25 0.233 -8.340 -0.416 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.061 -6.585 -1.563 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.582 -7.545 0.207 1.00 0.00 C ATOM 423 NE2 HIS A 25 -0.792 -6.445 -0.472 1.00 0.00 N ATOM 0 H HIS A 25 3.885 -7.390 -1.758 1.00 0.00 H new ATOM 0 HA HIS A 25 2.354 -9.897 -1.157 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.926 -7.708 -3.241 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.996 -9.191 -3.148 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.537 -9.251 -0.073 1.00 0.00 H new ATOM 0 HD2 HIS A 25 0.011 -5.858 -2.359 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.031 -7.763 1.165 1.00 0.00 H new ATOM 431 N THR A 26 4.843 -9.424 -3.044 1.00 0.00 N ATOM 432 CA THR A 26 5.829 -9.975 -4.025 1.00 0.00 C ATOM 433 C THR A 26 7.009 -10.528 -3.230 1.00 0.00 C ATOM 434 O THR A 26 7.459 -11.628 -3.485 1.00 0.00 O ATOM 435 CB THR A 26 6.296 -8.840 -4.991 1.00 0.00 C ATOM 436 OG1 THR A 26 6.913 -7.848 -4.182 1.00 0.00 O ATOM 437 CG2 THR A 26 5.094 -8.103 -5.619 1.00 0.00 C ATOM 0 H THR A 26 5.218 -8.675 -2.461 1.00 0.00 H new ATOM 0 HA THR A 26 5.383 -10.766 -4.628 1.00 0.00 H new ATOM 0 HB THR A 26 6.930 -9.282 -5.760 1.00 0.00 H new ATOM 0 HG1 THR A 26 6.264 -7.504 -3.534 1.00 0.00 H new ATOM 0 HG21 THR A 26 5.455 -7.320 -6.286 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.489 -8.811 -6.185 1.00 0.00 H new ATOM 0 HG23 THR A 26 4.488 -7.657 -4.830 1.00 0.00 H new ATOM 445 N GLY A 27 7.431 -9.716 -2.293 1.00 0.00 N ATOM 446 CA GLY A 27 8.571 -9.986 -1.359 1.00 0.00 C ATOM 447 C GLY A 27 9.524 -11.134 -1.723 1.00 0.00 C ATOM 448 O GLY A 27 9.834 -11.974 -0.900 1.00 0.00 O ATOM 0 H GLY A 27 6.996 -8.808 -2.128 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.160 -9.073 -1.273 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.157 -10.192 -0.372 1.00 0.00 H new ATOM 452 N GLU A 28 9.951 -11.119 -2.960 1.00 0.00 N ATOM 453 CA GLU A 28 10.894 -12.160 -3.479 1.00 0.00 C ATOM 454 C GLU A 28 12.191 -11.421 -3.845 1.00 0.00 C ATOM 455 O GLU A 28 12.134 -10.429 -4.546 1.00 0.00 O ATOM 456 CB GLU A 28 10.264 -12.826 -4.722 1.00 0.00 C ATOM 457 CG GLU A 28 11.225 -13.897 -5.287 1.00 0.00 C ATOM 458 CD GLU A 28 10.630 -14.541 -6.552 1.00 0.00 C ATOM 459 OE1 GLU A 28 10.550 -13.824 -7.538 1.00 0.00 O ATOM 460 OE2 GLU A 28 10.288 -15.708 -6.464 1.00 0.00 O ATOM 0 H GLU A 28 9.681 -10.415 -3.647 1.00 0.00 H new ATOM 0 HA GLU A 28 11.098 -12.942 -2.748 1.00 0.00 H new ATOM 0 HB2 GLU A 28 9.311 -13.283 -4.457 1.00 0.00 H new ATOM 0 HB3 GLU A 28 10.056 -12.074 -5.483 1.00 0.00 H new ATOM 0 HG2 GLU A 28 12.188 -13.443 -5.521 1.00 0.00 H new ATOM 0 HG3 GLU A 28 11.409 -14.663 -4.534 1.00 0.00 H new ATOM 467 N LYS A 29 13.295 -11.938 -3.353 1.00 0.00 N ATOM 468 CA LYS A 29 14.671 -11.364 -3.590 1.00 0.00 C ATOM 469 C LYS A 29 14.758 -10.113 -4.481 1.00 0.00 C ATOM 470 O LYS A 29 15.467 -9.165 -4.209 1.00 0.00 O ATOM 471 CB LYS A 29 15.582 -12.456 -4.207 1.00 0.00 C ATOM 472 CG LYS A 29 14.933 -13.057 -5.473 1.00 0.00 C ATOM 473 CD LYS A 29 15.972 -13.886 -6.251 1.00 0.00 C ATOM 474 CE LYS A 29 15.308 -14.503 -7.500 1.00 0.00 C ATOM 475 NZ LYS A 29 14.242 -15.469 -7.097 1.00 0.00 N ATOM 0 H LYS A 29 13.301 -12.774 -2.769 1.00 0.00 H new ATOM 0 HA LYS A 29 14.993 -11.037 -2.601 1.00 0.00 H new ATOM 0 HB2 LYS A 29 16.552 -12.028 -4.458 1.00 0.00 H new ATOM 0 HB3 LYS A 29 15.761 -13.244 -3.475 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.087 -13.686 -5.195 1.00 0.00 H new ATOM 0 HG3 LYS A 29 14.543 -12.260 -6.106 1.00 0.00 H new ATOM 0 HD2 LYS A 29 16.810 -13.254 -6.546 1.00 0.00 H new ATOM 0 HD3 LYS A 29 16.375 -14.673 -5.614 1.00 0.00 H new ATOM 0 HE2 LYS A 29 14.879 -13.715 -8.119 1.00 0.00 H new ATOM 0 HE3 LYS A 29 16.058 -15.011 -8.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.029 -16.103 -7.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 14.571 -16.031 -6.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.383 -14.947 -6.831 1.00 0.00 H new TER 489 LYS A 29 HETATM 490 ZN ZN A 30 -1.978 -4.870 -0.092 1.00 0.00 ZN