USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=12 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= 0.0355 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -3.17 K(o=-3.1,f=-4.3!) USER MOD Single : A 1 LYS N :NH3+ -118:sc= -0.423 (180deg=-1.45) USER MOD Single : A 1 LYS NZ :NH3+ 135:sc= -0.225 (180deg=-1.27) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) 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= -1.58 X(o=-1.6,f=-2) USER MOD Single : A 11 LYS NZ :NH3+ 144:sc= 0 (180deg=-0.0742) USER MOD Single : A 15 SER OG : rot 180:sc= 0.00339 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 152:sc= 0.991 USER MOD Single : A 22 THR OG1 : rot -87:sc= 0.355 USER MOD Single : A 24 THR OG1 : rot -38:sc= 0.311 USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0108 USER MOD Single : A 29 LYS NZ :NH3+ -116:sc= 0.382 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.853 11.698 -1.494 1.00 0.00 N ATOM 2 CA LYS A 1 -7.164 11.485 -2.803 1.00 0.00 C ATOM 3 C LYS A 1 -6.642 10.022 -2.802 1.00 0.00 C ATOM 4 O LYS A 1 -5.458 9.777 -2.931 1.00 0.00 O ATOM 5 CB LYS A 1 -6.002 12.500 -2.917 1.00 0.00 C ATOM 6 CG LYS A 1 -5.409 12.509 -4.351 1.00 0.00 C ATOM 7 CD LYS A 1 -4.200 13.481 -4.424 1.00 0.00 C ATOM 8 CE LYS A 1 -3.055 12.995 -3.504 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.642 11.617 -3.890 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.857 11.914 -1.661 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.776 10.836 -0.917 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.407 12.492 -0.992 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.828 11.637 -3.654 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.360 13.497 -2.661 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.222 12.247 -2.199 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.094 11.503 -4.629 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.173 12.813 -5.067 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.844 13.550 -5.452 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.513 14.482 -4.127 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.205 13.673 -3.579 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.382 13.008 -2.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.604 11.560 -3.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.008 10.937 -3.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.025 11.390 -4.830 1.00 0.00 H new ATOM 25 N PRO A 2 -7.546 9.078 -2.657 1.00 0.00 N ATOM 26 CA PRO A 2 -7.218 7.704 -2.188 1.00 0.00 C ATOM 27 C PRO A 2 -6.652 6.782 -3.278 1.00 0.00 C ATOM 28 O PRO A 2 -6.809 7.000 -4.463 1.00 0.00 O ATOM 29 CB PRO A 2 -8.545 7.179 -1.614 1.00 0.00 C ATOM 30 CG PRO A 2 -9.521 8.400 -1.687 1.00 0.00 C ATOM 31 CD PRO A 2 -9.009 9.202 -2.890 1.00 0.00 C ATOM 0 HA PRO A 2 -6.413 7.725 -1.454 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.921 6.336 -2.194 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.423 6.831 -0.588 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.553 8.080 -1.829 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.493 8.990 -0.771 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.320 8.774 -3.843 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.349 10.237 -2.880 1.00 0.00 H new ATOM 39 N PHE A 3 -5.999 5.770 -2.773 1.00 0.00 N ATOM 40 CA PHE A 3 -5.340 4.696 -3.583 1.00 0.00 C ATOM 41 C PHE A 3 -5.730 3.372 -2.920 1.00 0.00 C ATOM 42 O PHE A 3 -6.021 3.384 -1.745 1.00 0.00 O ATOM 43 CB PHE A 3 -3.825 4.892 -3.521 1.00 0.00 C ATOM 44 CG PHE A 3 -3.395 6.052 -4.423 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.475 7.357 -3.976 1.00 0.00 C ATOM 46 CD2 PHE A 3 -2.921 5.804 -5.698 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.087 8.395 -4.787 1.00 0.00 C ATOM 48 CE2 PHE A 3 -2.531 6.844 -6.510 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.615 8.143 -6.055 1.00 0.00 C ATOM 0 H PHE A 3 -5.889 5.636 -1.768 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.646 4.716 -4.629 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.520 5.091 -2.494 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.321 3.977 -3.831 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.845 7.562 -2.982 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -2.857 4.788 -6.059 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.152 9.412 -4.429 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.159 6.643 -7.504 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.311 8.961 -6.692 1.00 0.00 H new ATOM 59 N GLN A 4 -5.739 2.273 -3.630 1.00 0.00 N ATOM 60 CA GLN A 4 -6.117 0.981 -2.966 1.00 0.00 C ATOM 61 C GLN A 4 -5.280 -0.183 -3.495 1.00 0.00 C ATOM 62 O GLN A 4 -4.786 -0.136 -4.606 1.00 0.00 O ATOM 63 CB GLN A 4 -7.635 0.729 -3.210 1.00 0.00 C ATOM 64 CG GLN A 4 -8.074 -0.612 -2.562 1.00 0.00 C ATOM 65 CD GLN A 4 -9.597 -0.775 -2.622 1.00 0.00 C ATOM 66 OE1 GLN A 4 -10.211 -0.696 -3.668 1.00 0.00 O ATOM 67 NE2 GLN A 4 -10.243 -1.011 -1.512 1.00 0.00 N ATOM 0 H GLN A 4 -5.507 2.209 -4.621 1.00 0.00 H new ATOM 0 HA GLN A 4 -5.919 1.052 -1.896 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.218 1.550 -2.792 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.839 0.706 -4.281 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.594 -1.444 -3.078 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.741 -0.646 -1.525 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.734 -1.079 -0.630 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.256 -1.128 -1.527 1.00 0.00 H new ATOM 76 N CYS A 5 -5.154 -1.196 -2.672 1.00 0.00 N ATOM 77 CA CYS A 5 -4.367 -2.402 -3.064 1.00 0.00 C ATOM 78 C CYS A 5 -5.332 -3.390 -3.724 1.00 0.00 C ATOM 79 O CYS A 5 -6.448 -3.571 -3.279 1.00 0.00 O ATOM 80 CB CYS A 5 -3.741 -2.985 -1.791 1.00 0.00 C ATOM 81 SG CYS A 5 -2.861 -4.554 -1.978 1.00 0.00 S ATOM 0 H CYS A 5 -5.566 -1.237 -1.740 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.568 -2.170 -3.769 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.047 -2.250 -1.383 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.531 -3.122 -1.053 1.00 0.00 H new ATOM 86 N LYS A 6 -4.855 -4.011 -4.774 1.00 0.00 N ATOM 87 CA LYS A 6 -5.688 -5.004 -5.530 1.00 0.00 C ATOM 88 C LYS A 6 -5.245 -6.413 -5.130 1.00 0.00 C ATOM 89 O LYS A 6 -5.183 -7.320 -5.938 1.00 0.00 O ATOM 90 CB LYS A 6 -5.469 -4.776 -7.042 1.00 0.00 C ATOM 91 CG LYS A 6 -5.722 -3.288 -7.407 1.00 0.00 C ATOM 92 CD LYS A 6 -5.528 -3.048 -8.927 1.00 0.00 C ATOM 93 CE LYS A 6 -4.069 -3.344 -9.354 1.00 0.00 C ATOM 94 NZ LYS A 6 -3.878 -3.027 -10.798 1.00 0.00 N ATOM 0 H LYS A 6 -3.915 -3.873 -5.145 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.747 -4.884 -5.301 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.452 -5.056 -7.315 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.140 -5.417 -7.614 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.734 -3.006 -7.117 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.040 -2.651 -6.845 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.211 -3.684 -9.489 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.780 -2.016 -9.171 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.379 -2.753 -8.751 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.835 -4.393 -9.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.895 -3.230 -11.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.523 -3.609 -11.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.082 -2.021 -10.962 1.00 0.00 H new ATOM 108 N THR A 7 -4.948 -6.533 -3.862 1.00 0.00 N ATOM 109 CA THR A 7 -4.496 -7.834 -3.291 1.00 0.00 C ATOM 110 C THR A 7 -5.200 -8.103 -1.964 1.00 0.00 C ATOM 111 O THR A 7 -5.674 -9.202 -1.747 1.00 0.00 O ATOM 112 CB THR A 7 -2.970 -7.799 -3.062 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.389 -7.468 -4.318 1.00 0.00 O ATOM 114 CG2 THR A 7 -2.444 -9.220 -2.787 1.00 0.00 C ATOM 0 H THR A 7 -5.001 -5.770 -3.187 1.00 0.00 H new ATOM 0 HA THR A 7 -4.744 -8.630 -3.994 1.00 0.00 H new ATOM 0 HB THR A 7 -2.741 -7.115 -2.244 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.414 -7.431 -4.228 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.366 -9.184 -2.627 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.930 -9.622 -1.898 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.663 -9.861 -3.641 1.00 0.00 H new ATOM 122 N CYS A 8 -5.249 -7.098 -1.117 1.00 0.00 N ATOM 123 CA CYS A 8 -5.916 -7.285 0.213 1.00 0.00 C ATOM 124 C CYS A 8 -7.058 -6.291 0.402 1.00 0.00 C ATOM 125 O CYS A 8 -7.923 -6.508 1.227 1.00 0.00 O ATOM 126 CB CYS A 8 -4.850 -7.116 1.315 1.00 0.00 C ATOM 127 SG CYS A 8 -4.007 -5.523 1.454 1.00 0.00 S ATOM 0 H CYS A 8 -4.862 -6.170 -1.286 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.352 -8.282 0.268 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.326 -7.325 2.273 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.090 -7.882 1.163 1.00 0.00 H new ATOM 132 N GLN A 9 -6.994 -5.235 -0.371 1.00 0.00 N ATOM 133 CA GLN A 9 -8.000 -4.130 -0.371 1.00 0.00 C ATOM 134 C GLN A 9 -7.830 -3.226 0.845 1.00 0.00 C ATOM 135 O GLN A 9 -8.717 -3.023 1.652 1.00 0.00 O ATOM 136 CB GLN A 9 -9.472 -4.706 -0.420 1.00 0.00 C ATOM 137 CG GLN A 9 -9.765 -5.283 -1.833 1.00 0.00 C ATOM 138 CD GLN A 9 -8.894 -6.512 -2.154 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.994 -7.546 -1.525 1.00 0.00 O ATOM 140 NE2 GLN A 9 -8.029 -6.440 -3.130 1.00 0.00 N ATOM 0 H GLN A 9 -6.238 -5.089 -1.041 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.829 -3.533 -1.267 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.593 -5.485 0.333 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.188 -3.919 -0.183 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.817 -5.559 -1.899 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.590 -4.511 -2.582 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.935 -5.577 -3.666 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.447 -7.247 -3.356 1.00 0.00 H new ATOM 149 N ARG A 10 -6.632 -2.711 0.905 1.00 0.00 N ATOM 150 CA ARG A 10 -6.218 -1.783 1.991 1.00 0.00 C ATOM 151 C ARG A 10 -6.165 -0.471 1.216 1.00 0.00 C ATOM 152 O ARG A 10 -5.853 -0.491 0.040 1.00 0.00 O ATOM 153 CB ARG A 10 -4.832 -2.199 2.530 1.00 0.00 C ATOM 154 CG ARG A 10 -4.353 -1.159 3.566 1.00 0.00 C ATOM 155 CD ARG A 10 -3.047 -1.635 4.212 1.00 0.00 C ATOM 156 NE ARG A 10 -2.504 -0.505 5.024 1.00 0.00 N ATOM 157 CZ ARG A 10 -2.311 -0.639 6.308 1.00 0.00 C ATOM 158 NH1 ARG A 10 -3.286 -1.071 7.060 1.00 0.00 N ATOM 159 NH2 ARG A 10 -1.138 -0.333 6.795 1.00 0.00 N ATOM 0 H ARG A 10 -5.900 -2.904 0.221 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.863 -1.751 2.869 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.889 -3.186 2.989 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.117 -2.269 1.711 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.200 -0.194 3.083 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.116 -1.015 4.330 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.227 -2.506 4.842 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.330 -1.936 3.448 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.282 0.381 4.570 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.188 -1.300 6.643 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.146 -1.179 8.064 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.400 0.001 6.175 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.960 -0.428 7.795 1.00 0.00 H new ATOM 173 N LYS A 11 -6.459 0.621 1.870 1.00 0.00 N ATOM 174 CA LYS A 11 -6.431 1.931 1.157 1.00 0.00 C ATOM 175 C LYS A 11 -5.287 2.810 1.673 1.00 0.00 C ATOM 176 O LYS A 11 -4.803 2.644 2.776 1.00 0.00 O ATOM 177 CB LYS A 11 -7.833 2.555 1.377 1.00 0.00 C ATOM 178 CG LYS A 11 -7.959 4.015 0.867 1.00 0.00 C ATOM 179 CD LYS A 11 -9.455 4.447 0.840 1.00 0.00 C ATOM 180 CE LYS A 11 -10.177 4.147 2.175 1.00 0.00 C ATOM 181 NZ LYS A 11 -9.459 4.775 3.321 1.00 0.00 N ATOM 0 H LYS A 11 -6.715 0.663 2.857 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.234 1.822 0.090 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.577 1.939 0.872 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.068 2.531 2.441 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.391 4.684 1.513 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.531 4.097 -0.132 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.519 5.514 0.627 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.966 3.929 0.029 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.200 4.522 2.132 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.238 3.069 2.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.150 5.107 4.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.827 4.075 3.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.898 5.582 2.979 1.00 0.00 H new ATOM 195 N PHE A 12 -4.905 3.726 0.822 1.00 0.00 N ATOM 196 CA PHE A 12 -3.807 4.692 1.095 1.00 0.00 C ATOM 197 C PHE A 12 -4.248 6.098 0.680 1.00 0.00 C ATOM 198 O PHE A 12 -5.364 6.294 0.241 1.00 0.00 O ATOM 199 CB PHE A 12 -2.590 4.200 0.293 1.00 0.00 C ATOM 200 CG PHE A 12 -2.246 2.780 0.776 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.427 2.604 1.872 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.765 1.660 0.136 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.130 1.339 2.325 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.467 0.393 0.590 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.651 0.238 1.685 1.00 0.00 C ATOM 0 H PHE A 12 -5.334 3.846 -0.096 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.552 4.747 2.153 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.813 4.196 -0.774 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.742 4.868 0.439 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.016 3.465 2.378 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.407 1.784 -0.724 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.487 1.210 3.183 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.872 -0.473 0.088 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.418 -0.753 2.045 1.00 0.00 H new ATOM 215 N SER A 13 -3.335 7.023 0.830 1.00 0.00 N ATOM 216 CA SER A 13 -3.585 8.456 0.478 1.00 0.00 C ATOM 217 C SER A 13 -2.755 8.845 -0.752 1.00 0.00 C ATOM 218 O SER A 13 -3.175 9.646 -1.562 1.00 0.00 O ATOM 219 CB SER A 13 -3.201 9.332 1.677 1.00 0.00 C ATOM 220 OG SER A 13 -1.850 9.001 1.968 1.00 0.00 O ATOM 0 H SER A 13 -2.399 6.840 1.192 1.00 0.00 H new ATOM 0 HA SER A 13 -4.639 8.602 0.241 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.304 10.391 1.439 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.847 9.133 2.532 1.00 0.00 H new ATOM 0 HG SER A 13 -1.540 9.532 2.731 1.00 0.00 H new ATOM 226 N ARG A 14 -1.585 8.269 -0.854 1.00 0.00 N ATOM 227 CA ARG A 14 -0.679 8.557 -2.010 1.00 0.00 C ATOM 228 C ARG A 14 -0.437 7.270 -2.804 1.00 0.00 C ATOM 229 O ARG A 14 -0.990 6.228 -2.505 1.00 0.00 O ATOM 230 CB ARG A 14 0.672 9.097 -1.502 1.00 0.00 C ATOM 231 CG ARG A 14 0.510 10.485 -0.862 1.00 0.00 C ATOM 232 CD ARG A 14 1.893 10.933 -0.349 1.00 0.00 C ATOM 233 NE ARG A 14 1.826 12.369 0.054 1.00 0.00 N ATOM 234 CZ ARG A 14 2.146 12.719 1.271 1.00 0.00 C ATOM 235 NH1 ARG A 14 1.499 12.190 2.274 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.104 13.586 1.446 1.00 0.00 N ATOM 0 H ARG A 14 -1.213 7.603 -0.177 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.149 9.304 -2.649 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.093 8.404 -0.773 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.378 9.156 -2.330 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.123 11.198 -1.590 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.207 10.446 -0.042 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.196 10.319 0.499 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.644 10.796 -1.127 1.00 0.00 H new ATOM 0 HE ARG A 14 1.531 13.076 -0.620 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.755 11.514 2.101 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.737 12.453 3.230 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.590 13.979 0.640 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.368 13.871 2.389 1.00 0.00 H new ATOM 250 N SER A 15 0.401 7.401 -3.796 1.00 0.00 N ATOM 251 CA SER A 15 0.759 6.257 -4.680 1.00 0.00 C ATOM 252 C SER A 15 2.086 5.676 -4.186 1.00 0.00 C ATOM 253 O SER A 15 2.348 4.513 -4.400 1.00 0.00 O ATOM 254 CB SER A 15 0.883 6.770 -6.122 1.00 0.00 C ATOM 255 OG SER A 15 1.908 7.753 -6.086 1.00 0.00 O ATOM 0 H SER A 15 0.864 8.278 -4.036 1.00 0.00 H new ATOM 0 HA SER A 15 -0.003 5.478 -4.655 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.139 5.961 -6.806 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.058 7.196 -6.470 1.00 0.00 H new ATOM 0 HG SER A 15 2.039 8.122 -6.984 1.00 0.00 H new ATOM 261 N ASP A 16 2.877 6.490 -3.526 1.00 0.00 N ATOM 262 CA ASP A 16 4.201 6.020 -2.997 1.00 0.00 C ATOM 263 C ASP A 16 4.010 5.515 -1.555 1.00 0.00 C ATOM 264 O ASP A 16 4.912 5.502 -0.742 1.00 0.00 O ATOM 265 CB ASP A 16 5.202 7.207 -3.039 1.00 0.00 C ATOM 266 CG ASP A 16 4.743 8.439 -2.210 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.692 8.396 -1.588 1.00 0.00 O ATOM 268 OD2 ASP A 16 5.502 9.392 -2.247 1.00 0.00 O ATOM 0 H ASP A 16 2.661 7.467 -3.329 1.00 0.00 H new ATOM 0 HA ASP A 16 4.595 5.204 -3.603 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.169 6.869 -2.666 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.348 7.511 -4.075 1.00 0.00 H new ATOM 273 N HIS A 17 2.788 5.111 -1.331 1.00 0.00 N ATOM 274 CA HIS A 17 2.291 4.563 -0.041 1.00 0.00 C ATOM 275 C HIS A 17 1.773 3.175 -0.445 1.00 0.00 C ATOM 276 O HIS A 17 1.990 2.184 0.222 1.00 0.00 O ATOM 277 CB HIS A 17 1.130 5.436 0.508 1.00 0.00 C ATOM 278 CG HIS A 17 1.617 6.766 1.120 1.00 0.00 C ATOM 279 ND1 HIS A 17 0.853 7.593 1.761 1.00 0.00 N ATOM 280 CD2 HIS A 17 2.862 7.377 1.160 1.00 0.00 C ATOM 281 CE1 HIS A 17 1.543 8.611 2.164 1.00 0.00 C ATOM 282 NE2 HIS A 17 2.798 8.518 1.812 1.00 0.00 N ATOM 0 H HIS A 17 2.065 5.144 -2.050 1.00 0.00 H new ATOM 0 HA HIS A 17 3.048 4.536 0.743 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.429 5.648 -0.299 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.584 4.872 1.264 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -0.145 7.461 1.924 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.760 6.972 0.717 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.131 9.438 2.724 1.00 0.00 H new ATOM 290 N LEU A 18 1.098 3.179 -1.570 1.00 0.00 N ATOM 291 CA LEU A 18 0.505 1.945 -2.155 1.00 0.00 C ATOM 292 C LEU A 18 1.605 1.114 -2.837 1.00 0.00 C ATOM 293 O LEU A 18 1.724 -0.064 -2.576 1.00 0.00 O ATOM 294 CB LEU A 18 -0.571 2.365 -3.179 1.00 0.00 C ATOM 295 CG LEU A 18 -1.182 1.118 -3.877 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.048 0.324 -2.892 1.00 0.00 C ATOM 297 CD2 LEU A 18 -2.027 1.580 -5.086 1.00 0.00 C ATOM 0 H LEU A 18 0.931 4.020 -2.122 1.00 0.00 H new ATOM 0 HA LEU A 18 0.051 1.333 -1.376 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.357 2.929 -2.677 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.131 3.027 -3.925 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.380 0.466 -4.223 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.468 -0.546 -3.397 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.436 -0.004 -2.052 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.856 0.957 -2.526 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.459 0.711 -5.581 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.826 2.236 -4.742 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.392 2.119 -5.789 1.00 0.00 H new ATOM 309 N LYS A 19 2.392 1.726 -3.690 1.00 0.00 N ATOM 310 CA LYS A 19 3.487 0.981 -4.398 1.00 0.00 C ATOM 311 C LYS A 19 4.650 0.627 -3.456 1.00 0.00 C ATOM 312 O LYS A 19 5.667 0.111 -3.878 1.00 0.00 O ATOM 313 CB LYS A 19 4.005 1.854 -5.568 1.00 0.00 C ATOM 314 CG LYS A 19 2.868 2.193 -6.569 1.00 0.00 C ATOM 315 CD LYS A 19 2.307 0.914 -7.237 1.00 0.00 C ATOM 316 CE LYS A 19 1.211 1.309 -8.244 1.00 0.00 C ATOM 317 NZ LYS A 19 0.678 0.090 -8.919 1.00 0.00 N ATOM 0 H LYS A 19 2.324 2.715 -3.929 1.00 0.00 H new ATOM 0 HA LYS A 19 3.078 0.042 -4.770 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.432 2.776 -5.174 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.806 1.329 -6.089 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.066 2.716 -6.048 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.245 2.871 -7.335 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.106 0.374 -7.744 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.899 0.243 -6.481 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.405 1.833 -7.730 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.617 1.997 -8.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.061 0.364 -9.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.449 -0.393 -9.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.274 -0.552 -8.208 1.00 0.00 H new ATOM 331 N THR A 20 4.446 0.920 -2.198 1.00 0.00 N ATOM 332 CA THR A 20 5.453 0.644 -1.132 1.00 0.00 C ATOM 333 C THR A 20 4.845 -0.551 -0.388 1.00 0.00 C ATOM 334 O THR A 20 5.518 -1.505 -0.052 1.00 0.00 O ATOM 335 CB THR A 20 5.570 1.875 -0.215 1.00 0.00 C ATOM 336 OG1 THR A 20 5.916 2.951 -1.079 1.00 0.00 O ATOM 337 CG2 THR A 20 6.784 1.746 0.718 1.00 0.00 C ATOM 0 H THR A 20 3.590 1.356 -1.855 1.00 0.00 H new ATOM 0 HA THR A 20 6.457 0.437 -1.502 1.00 0.00 H new ATOM 0 HB THR A 20 4.650 1.997 0.357 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.586 3.793 -0.701 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.847 2.627 1.357 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.674 0.856 1.337 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.693 1.664 0.123 1.00 0.00 H new ATOM 345 N HIS A 21 3.560 -0.427 -0.163 1.00 0.00 N ATOM 346 CA HIS A 21 2.752 -1.464 0.538 1.00 0.00 C ATOM 347 C HIS A 21 2.785 -2.806 -0.221 1.00 0.00 C ATOM 348 O HIS A 21 3.189 -3.817 0.314 1.00 0.00 O ATOM 349 CB HIS A 21 1.306 -0.950 0.643 1.00 0.00 C ATOM 350 CG HIS A 21 0.387 -2.120 0.992 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.181 -2.591 2.177 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.383 -2.912 0.159 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.640 -3.589 2.108 1.00 0.00 C ATOM 354 NE2 HIS A 21 -1.009 -3.818 0.874 1.00 0.00 N ATOM 0 H HIS A 21 3.019 0.388 -0.451 1.00 0.00 H new ATOM 0 HA HIS A 21 3.169 -1.641 1.529 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.236 -0.175 1.407 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.998 -0.497 -0.299 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.601 -2.232 3.035 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.458 -2.802 -0.913 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.977 -4.160 2.960 1.00 0.00 H new ATOM 362 N THR A 22 2.352 -2.757 -1.454 1.00 0.00 N ATOM 363 CA THR A 22 2.289 -3.933 -2.363 1.00 0.00 C ATOM 364 C THR A 22 3.550 -4.786 -2.385 1.00 0.00 C ATOM 365 O THR A 22 3.516 -5.928 -2.797 1.00 0.00 O ATOM 366 CB THR A 22 1.972 -3.402 -3.762 1.00 0.00 C ATOM 367 OG1 THR A 22 2.879 -2.327 -3.964 1.00 0.00 O ATOM 368 CG2 THR A 22 0.545 -2.816 -3.841 1.00 0.00 C ATOM 0 H THR A 22 2.021 -1.895 -1.888 1.00 0.00 H new ATOM 0 HA THR A 22 1.516 -4.606 -1.992 1.00 0.00 H new ATOM 0 HB THR A 22 2.052 -4.204 -4.496 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.489 -1.499 -3.613 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.358 -2.449 -4.850 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.181 -3.591 -3.596 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.450 -1.993 -3.132 1.00 0.00 H new ATOM 376 N ARG A 23 4.633 -4.206 -1.935 1.00 0.00 N ATOM 377 CA ARG A 23 5.918 -4.950 -1.915 1.00 0.00 C ATOM 378 C ARG A 23 5.903 -6.116 -0.901 1.00 0.00 C ATOM 379 O ARG A 23 6.814 -6.922 -0.873 1.00 0.00 O ATOM 380 CB ARG A 23 7.047 -3.963 -1.570 1.00 0.00 C ATOM 381 CG ARG A 23 7.014 -2.778 -2.575 1.00 0.00 C ATOM 382 CD ARG A 23 8.274 -1.926 -2.401 1.00 0.00 C ATOM 383 NE ARG A 23 9.436 -2.733 -2.898 1.00 0.00 N ATOM 384 CZ ARG A 23 10.407 -3.144 -2.118 1.00 0.00 C ATOM 385 NH1 ARG A 23 10.576 -2.643 -0.924 1.00 0.00 N ATOM 386 NH2 ARG A 23 11.200 -4.071 -2.582 1.00 0.00 N ATOM 0 H ARG A 23 4.678 -3.250 -1.582 1.00 0.00 H new ATOM 0 HA ARG A 23 6.078 -5.390 -2.899 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.926 -3.595 -0.551 1.00 0.00 H new ATOM 0 HB3 ARG A 23 8.013 -4.466 -1.614 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.955 -3.155 -3.596 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.125 -2.170 -2.408 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.187 -0.994 -2.960 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.414 -1.657 -1.354 1.00 0.00 H new ATOM 0 HE ARG A 23 9.473 -2.973 -3.889 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.946 -1.917 -0.582 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.338 -2.977 -0.334 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.052 -4.447 -3.518 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.968 -4.419 -2.008 1.00 0.00 H new ATOM 400 N THR A 24 4.862 -6.166 -0.105 1.00 0.00 N ATOM 401 CA THR A 24 4.691 -7.234 0.931 1.00 0.00 C ATOM 402 C THR A 24 3.931 -8.421 0.302 1.00 0.00 C ATOM 403 O THR A 24 3.791 -9.462 0.916 1.00 0.00 O ATOM 404 CB THR A 24 3.893 -6.630 2.127 1.00 0.00 C ATOM 405 OG1 THR A 24 3.926 -7.626 3.141 1.00 0.00 O ATOM 406 CG2 THR A 24 2.376 -6.488 1.830 1.00 0.00 C ATOM 0 H THR A 24 4.100 -5.489 -0.132 1.00 0.00 H new ATOM 0 HA THR A 24 5.655 -7.593 1.291 1.00 0.00 H new ATOM 0 HB THR A 24 4.325 -5.658 2.366 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.843 -8.512 2.732 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.873 -6.062 2.699 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.233 -5.832 0.971 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.955 -7.469 1.612 1.00 0.00 H new ATOM 414 N HIS A 25 3.470 -8.212 -0.908 1.00 0.00 N ATOM 415 CA HIS A 25 2.713 -9.253 -1.661 1.00 0.00 C ATOM 416 C HIS A 25 3.588 -9.737 -2.822 1.00 0.00 C ATOM 417 O HIS A 25 3.816 -10.921 -2.966 1.00 0.00 O ATOM 418 CB HIS A 25 1.416 -8.678 -2.254 1.00 0.00 C ATOM 419 CG HIS A 25 0.440 -8.137 -1.201 1.00 0.00 C ATOM 420 ND1 HIS A 25 0.083 -8.724 -0.104 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.269 -6.950 -1.195 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.771 -7.981 0.534 1.00 0.00 C ATOM 423 NE2 HIS A 25 -1.015 -6.869 -0.114 1.00 0.00 N ATOM 0 H HIS A 25 3.593 -7.336 -1.416 1.00 0.00 H new ATOM 0 HA HIS A 25 2.461 -10.063 -0.977 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.669 -7.876 -2.947 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.917 -9.455 -2.833 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.421 -9.633 0.212 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.218 -6.197 -1.967 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.222 -8.247 1.479 1.00 0.00 H new ATOM 431 N THR A 26 4.049 -8.800 -3.618 1.00 0.00 N ATOM 432 CA THR A 26 4.914 -9.147 -4.793 1.00 0.00 C ATOM 433 C THR A 26 6.156 -8.230 -4.855 1.00 0.00 C ATOM 434 O THR A 26 6.456 -7.648 -5.881 1.00 0.00 O ATOM 435 CB THR A 26 4.042 -9.011 -6.075 1.00 0.00 C ATOM 436 OG1 THR A 26 2.896 -9.809 -5.799 1.00 0.00 O ATOM 437 CG2 THR A 26 4.698 -9.709 -7.288 1.00 0.00 C ATOM 0 H THR A 26 3.862 -7.804 -3.504 1.00 0.00 H new ATOM 0 HA THR A 26 5.287 -10.167 -4.703 1.00 0.00 H new ATOM 0 HB THR A 26 3.870 -7.958 -6.298 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.284 -9.779 -6.564 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.060 -9.592 -8.164 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.671 -9.258 -7.485 1.00 0.00 H new ATOM 0 HG23 THR A 26 4.827 -10.770 -7.072 1.00 0.00 H new ATOM 445 N GLY A 27 6.846 -8.130 -3.746 1.00 0.00 N ATOM 446 CA GLY A 27 8.080 -7.276 -3.667 1.00 0.00 C ATOM 447 C GLY A 27 9.265 -8.050 -3.080 1.00 0.00 C ATOM 448 O GLY A 27 10.362 -7.532 -3.003 1.00 0.00 O ATOM 0 H GLY A 27 6.606 -8.609 -2.878 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.338 -6.915 -4.663 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.877 -6.399 -3.053 1.00 0.00 H new ATOM 452 N GLU A 28 8.992 -9.268 -2.686 1.00 0.00 N ATOM 453 CA GLU A 28 10.024 -10.170 -2.087 1.00 0.00 C ATOM 454 C GLU A 28 10.194 -11.377 -3.005 1.00 0.00 C ATOM 455 O GLU A 28 11.287 -11.867 -3.211 1.00 0.00 O ATOM 456 CB GLU A 28 9.540 -10.601 -0.697 1.00 0.00 C ATOM 457 CG GLU A 28 10.593 -11.507 -0.014 1.00 0.00 C ATOM 458 CD GLU A 28 10.106 -11.890 1.400 1.00 0.00 C ATOM 459 OE1 GLU A 28 9.016 -12.434 1.464 1.00 0.00 O ATOM 460 OE2 GLU A 28 10.849 -11.619 2.330 1.00 0.00 O ATOM 0 H GLU A 28 8.065 -9.688 -2.757 1.00 0.00 H new ATOM 0 HA GLU A 28 10.985 -9.666 -1.984 1.00 0.00 H new ATOM 0 HB2 GLU A 28 9.354 -9.721 -0.081 1.00 0.00 H new ATOM 0 HB3 GLU A 28 8.594 -11.135 -0.784 1.00 0.00 H new ATOM 0 HG2 GLU A 28 10.756 -12.405 -0.609 1.00 0.00 H new ATOM 0 HG3 GLU A 28 11.549 -10.988 0.048 1.00 0.00 H new ATOM 467 N LYS A 29 9.071 -11.806 -3.518 1.00 0.00 N ATOM 468 CA LYS A 29 9.014 -12.976 -4.442 1.00 0.00 C ATOM 469 C LYS A 29 8.502 -12.526 -5.816 1.00 0.00 C ATOM 470 O LYS A 29 8.803 -11.453 -6.300 1.00 0.00 O ATOM 471 CB LYS A 29 8.067 -14.066 -3.861 1.00 0.00 C ATOM 472 CG LYS A 29 6.589 -13.589 -3.658 1.00 0.00 C ATOM 473 CD LYS A 29 6.344 -12.777 -2.353 1.00 0.00 C ATOM 474 CE LYS A 29 6.676 -13.615 -1.108 1.00 0.00 C ATOM 475 NZ LYS A 29 6.276 -12.880 0.126 1.00 0.00 N ATOM 0 H LYS A 29 8.164 -11.380 -3.328 1.00 0.00 H new ATOM 0 HA LYS A 29 10.015 -13.394 -4.549 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.071 -14.928 -4.528 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.463 -14.403 -2.903 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.298 -12.977 -4.511 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.936 -14.462 -3.655 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.956 -11.875 -2.362 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.303 -12.455 -2.311 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.156 -14.572 -1.155 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.744 -13.833 -1.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.122 -12.664 0.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 5.800 -11.994 -0.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.627 -13.469 0.686 1.00 0.00 H new TER 489 LYS A 29 HETATM 490 ZN ZN A 30 -2.167 -5.241 0.103 1.00 0.00 ZN