USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 243 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -97:sc= 0.0358 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -171:sc= 0.828 (180deg=0.78) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 170:sc= 0.912 (180deg=0.8) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -170:sc= 1.24 (180deg=1.13) USER MOD Single : A 26 LYS NZ :NH3+ 170:sc= 1.24 (180deg=1.16) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.315 -4.692 4.185 1.00 0.00 N ATOM 2 CA GLY A 1 7.794 -6.053 4.450 1.00 0.00 C ATOM 3 C GLY A 1 6.647 -6.406 3.513 1.00 0.00 C ATOM 4 O GLY A 1 5.907 -5.516 3.091 1.00 0.00 O ATOM 0 H1 GLY A 1 9.152 -4.754 3.571 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.582 -4.125 3.713 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.577 -4.240 5.084 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.598 -6.780 4.333 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.454 -6.118 5.483 1.00 0.00 H new ATOM 10 N LEU A 2 6.485 -7.707 3.227 1.00 0.00 N ATOM 11 CA LEU A 2 5.564 -8.325 2.249 1.00 0.00 C ATOM 12 C LEU A 2 5.795 -7.913 0.769 1.00 0.00 C ATOM 13 O LEU A 2 6.193 -6.779 0.487 1.00 0.00 O ATOM 14 CB LEU A 2 4.092 -8.135 2.685 1.00 0.00 C ATOM 15 CG LEU A 2 3.701 -8.810 4.013 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.300 -8.354 4.423 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.694 -10.337 3.902 1.00 0.00 C ATOM 0 H LEU A 2 7.038 -8.415 3.711 1.00 0.00 H new ATOM 0 HA LEU A 2 5.802 -9.389 2.261 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.891 -7.067 2.768 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.445 -8.521 1.897 1.00 0.00 H new ATOM 0 HG LEU A 2 4.444 -8.519 4.756 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.023 -8.831 5.363 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.292 -7.271 4.550 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.585 -8.634 3.649 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.413 -10.770 4.862 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.976 -10.643 3.141 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.688 -10.686 3.624 1.00 0.00 H new ATOM 29 N PRO A 3 5.530 -8.812 -0.205 1.00 0.00 N ATOM 30 CA PRO A 3 5.559 -8.483 -1.630 1.00 0.00 C ATOM 31 C PRO A 3 4.331 -7.650 -2.025 1.00 0.00 C ATOM 32 O PRO A 3 3.270 -7.765 -1.404 1.00 0.00 O ATOM 33 CB PRO A 3 5.589 -9.836 -2.351 1.00 0.00 C ATOM 34 CG PRO A 3 4.770 -10.729 -1.421 1.00 0.00 C ATOM 35 CD PRO A 3 5.131 -10.203 -0.030 1.00 0.00 C ATOM 0 HA PRO A 3 6.422 -7.873 -1.896 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.148 -9.775 -3.346 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.607 -10.206 -2.476 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.701 -10.645 -1.619 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.034 -11.780 -1.536 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.280 -10.280 0.647 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.941 -10.787 0.408 1.00 0.00 H new ATOM 43 N ARG A 4 4.441 -6.851 -3.095 1.00 0.00 N ATOM 44 CA ARG A 4 3.394 -5.912 -3.563 1.00 0.00 C ATOM 45 C ARG A 4 2.011 -6.553 -3.714 1.00 0.00 C ATOM 46 O ARG A 4 1.018 -5.947 -3.315 1.00 0.00 O ATOM 47 CB ARG A 4 3.824 -5.281 -4.901 1.00 0.00 C ATOM 48 CG ARG A 4 4.950 -4.250 -4.735 1.00 0.00 C ATOM 49 CD ARG A 4 5.380 -3.703 -6.103 1.00 0.00 C ATOM 50 NE ARG A 4 6.307 -2.562 -5.962 1.00 0.00 N ATOM 51 CZ ARG A 4 6.704 -1.745 -6.921 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.317 -1.883 -8.158 1.00 0.00 N ATOM 53 NH2 ARG A 4 7.509 -0.756 -6.654 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.278 -6.834 -3.678 1.00 0.00 H new ATOM 0 HA ARG A 4 3.296 -5.150 -2.790 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.154 -6.068 -5.579 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.963 -4.801 -5.365 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.612 -3.432 -4.099 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.803 -4.710 -4.236 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.860 -4.495 -6.678 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.499 -3.391 -6.664 1.00 0.00 H new ATOM 0 HE ARG A 4 6.679 -2.387 -5.028 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.686 -2.642 -8.413 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.645 -1.232 -8.871 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.837 -0.609 -5.699 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.811 -0.129 -7.400 1.00 0.00 H new ATOM 67 N LYS A 5 1.941 -7.794 -4.209 1.00 0.00 N ATOM 68 CA LYS A 5 0.684 -8.541 -4.432 1.00 0.00 C ATOM 69 C LYS A 5 -0.077 -8.913 -3.147 1.00 0.00 C ATOM 70 O LYS A 5 -1.273 -9.191 -3.215 1.00 0.00 O ATOM 71 CB LYS A 5 0.959 -9.763 -5.329 1.00 0.00 C ATOM 72 CG LYS A 5 1.813 -10.854 -4.655 1.00 0.00 C ATOM 73 CD LYS A 5 2.222 -11.981 -5.617 1.00 0.00 C ATOM 74 CE LYS A 5 1.012 -12.776 -6.131 1.00 0.00 C ATOM 75 NZ LYS A 5 1.431 -13.896 -7.014 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.771 -8.324 -4.474 1.00 0.00 H new ATOM 0 HA LYS A 5 0.002 -7.864 -4.947 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.008 -10.198 -5.635 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.463 -9.429 -6.236 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.710 -10.398 -4.237 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.255 -11.281 -3.822 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.761 -11.555 -6.464 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.909 -12.658 -5.109 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.448 -13.170 -5.285 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.344 -12.111 -6.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.590 -14.412 -7.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.948 -13.517 -7.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.049 -14.543 -6.484 1.00 0.00 H new ATOM 89 N ILE A 6 0.591 -8.882 -1.989 1.00 0.00 N ATOM 90 CA ILE A 6 -0.014 -9.057 -0.656 1.00 0.00 C ATOM 91 C ILE A 6 -0.113 -7.704 0.063 1.00 0.00 C ATOM 92 O ILE A 6 -1.183 -7.338 0.547 1.00 0.00 O ATOM 93 CB ILE A 6 0.775 -10.092 0.182 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.873 -11.451 -0.552 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.098 -10.267 1.554 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.718 -12.507 0.172 1.00 0.00 C ATOM 0 H ILE A 6 1.599 -8.730 -1.948 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.024 -9.448 -0.781 1.00 0.00 H new ATOM 0 HB ILE A 6 1.790 -9.722 0.325 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.133 -11.845 -0.695 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.294 -11.284 -1.543 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.654 -10.996 2.144 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.084 -9.311 2.078 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.924 -10.618 1.413 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.731 -13.426 -0.414 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.737 -12.138 0.292 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.287 -12.708 1.153 1.00 0.00 H new ATOM 108 N LEU A 7 0.981 -6.935 0.090 1.00 0.00 N ATOM 109 CA LEU A 7 1.094 -5.640 0.772 1.00 0.00 C ATOM 110 C LEU A 7 0.030 -4.639 0.289 1.00 0.00 C ATOM 111 O LEU A 7 -0.511 -3.877 1.088 1.00 0.00 O ATOM 112 CB LEU A 7 2.542 -5.144 0.554 1.00 0.00 C ATOM 113 CG LEU A 7 3.033 -3.903 1.330 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.617 -2.584 0.680 1.00 0.00 C ATOM 115 CD2 LEU A 7 2.604 -3.896 2.799 1.00 0.00 C ATOM 0 H LEU A 7 1.844 -7.207 -0.380 1.00 0.00 H new ATOM 0 HA LEU A 7 0.899 -5.744 1.839 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.212 -5.969 0.795 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.662 -4.936 -0.509 1.00 0.00 H new ATOM 0 HG LEU A 7 4.119 -3.983 1.290 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.993 -1.751 1.274 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.031 -2.528 -0.327 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.530 -2.531 0.628 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.983 -2.996 3.284 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.516 -3.911 2.860 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.008 -4.776 3.300 1.00 0.00 H new ATOM 127 N CYS A 8 -0.353 -4.705 -0.988 1.00 0.00 N ATOM 128 CA CYS A 8 -1.435 -3.901 -1.560 1.00 0.00 C ATOM 129 C CYS A 8 -2.780 -4.128 -0.846 1.00 0.00 C ATOM 130 O CYS A 8 -3.477 -3.164 -0.528 1.00 0.00 O ATOM 131 CB CYS A 8 -1.528 -4.219 -3.060 1.00 0.00 C ATOM 132 SG CYS A 8 -2.939 -3.505 -3.947 1.00 0.00 S ATOM 0 H CYS A 8 0.087 -5.329 -1.664 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.207 -2.845 -1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.612 -3.874 -3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.562 -5.302 -3.179 1.00 0.00 H new ATOM 137 N ALA A 9 -3.132 -5.377 -0.523 1.00 0.00 N ATOM 138 CA ALA A 9 -4.393 -5.684 0.152 1.00 0.00 C ATOM 139 C ALA A 9 -4.404 -5.140 1.590 1.00 0.00 C ATOM 140 O ALA A 9 -5.420 -4.620 2.049 1.00 0.00 O ATOM 141 CB ALA A 9 -4.620 -7.197 0.115 1.00 0.00 C ATOM 0 H ALA A 9 -2.556 -6.195 -0.721 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.213 -5.191 -0.370 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.558 -7.437 0.616 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.666 -7.533 -0.921 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.798 -7.701 0.624 1.00 0.00 H new ATOM 147 N ILE A 10 -3.255 -5.187 2.272 1.00 0.00 N ATOM 148 CA ILE A 10 -3.064 -4.586 3.599 1.00 0.00 C ATOM 149 C ILE A 10 -3.223 -3.062 3.520 1.00 0.00 C ATOM 150 O ILE A 10 -3.974 -2.480 4.300 1.00 0.00 O ATOM 151 CB ILE A 10 -1.680 -4.973 4.178 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.383 -6.491 4.113 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.528 -4.449 5.618 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.348 -7.395 4.892 1.00 0.00 C ATOM 0 H ILE A 10 -2.419 -5.650 1.914 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.829 -4.974 4.272 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.939 -4.493 3.539 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.391 -6.799 3.067 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.374 -6.661 4.488 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.549 -4.731 6.006 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.620 -3.363 5.622 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.306 -4.881 6.247 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.045 -8.436 4.776 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.326 -7.126 5.948 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.359 -7.266 4.506 1.00 0.00 H new ATOM 166 N ALA A 11 -2.563 -2.415 2.555 1.00 0.00 N ATOM 167 CA ALA A 11 -2.450 -0.960 2.468 1.00 0.00 C ATOM 168 C ALA A 11 -3.805 -0.239 2.373 1.00 0.00 C ATOM 169 O ALA A 11 -4.019 0.736 3.096 1.00 0.00 O ATOM 170 CB ALA A 11 -1.548 -0.624 1.277 1.00 0.00 C ATOM 0 H ALA A 11 -2.083 -2.901 1.797 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.010 -0.595 3.396 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.448 0.458 1.190 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.564 -1.069 1.429 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.989 -1.022 0.363 1.00 0.00 H new ATOM 176 N LYS A 12 -4.737 -0.715 1.534 1.00 0.00 N ATOM 177 CA LYS A 12 -6.069 -0.101 1.371 1.00 0.00 C ATOM 178 C LYS A 12 -7.149 -0.613 2.332 1.00 0.00 C ATOM 179 O LYS A 12 -8.145 0.081 2.536 1.00 0.00 O ATOM 180 CB LYS A 12 -6.482 -0.093 -0.106 1.00 0.00 C ATOM 181 CG LYS A 12 -6.549 -1.448 -0.830 1.00 0.00 C ATOM 182 CD LYS A 12 -6.677 -1.215 -2.345 1.00 0.00 C ATOM 183 CE LYS A 12 -6.507 -2.515 -3.138 1.00 0.00 C ATOM 184 NZ LYS A 12 -6.524 -2.260 -4.605 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.591 -1.537 0.948 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.970 0.938 1.686 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.463 0.376 -0.179 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.783 0.544 -0.648 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.654 -2.031 -0.616 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.400 -2.025 -0.467 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.652 -0.780 -2.565 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.926 -0.493 -2.666 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.567 -2.992 -2.861 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.306 -3.209 -2.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.561 -3.166 -5.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.360 -1.692 -4.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.663 -1.744 -4.878 1.00 0.00 H new ATOM 198 N LYS A 13 -6.921 -1.745 3.011 1.00 0.00 N ATOM 199 CA LYS A 13 -7.705 -2.157 4.198 1.00 0.00 C ATOM 200 C LYS A 13 -7.350 -1.348 5.457 1.00 0.00 C ATOM 201 O LYS A 13 -8.247 -0.995 6.224 1.00 0.00 O ATOM 202 CB LYS A 13 -7.557 -3.669 4.447 1.00 0.00 C ATOM 203 CG LYS A 13 -8.336 -4.489 3.407 1.00 0.00 C ATOM 204 CD LYS A 13 -8.162 -5.995 3.643 1.00 0.00 C ATOM 205 CE LYS A 13 -8.933 -6.784 2.577 1.00 0.00 C ATOM 206 NZ LYS A 13 -8.833 -8.251 2.800 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.188 -2.407 2.757 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.751 -1.940 3.980 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.503 -3.943 4.413 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.917 -3.911 5.447 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.394 -4.231 3.455 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.990 -4.233 2.405 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.105 -6.257 3.608 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.524 -6.260 4.636 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.981 -6.484 2.589 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.543 -6.538 1.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.366 -8.752 2.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.835 -8.540 2.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.228 -8.488 3.732 1.00 0.00 H new ATOM 220 N LYS A 14 -6.066 -1.013 5.654 1.00 0.00 N ATOM 221 CA LYS A 14 -5.564 -0.176 6.773 1.00 0.00 C ATOM 222 C LYS A 14 -5.647 1.335 6.501 1.00 0.00 C ATOM 223 O LYS A 14 -5.587 2.126 7.445 1.00 0.00 O ATOM 224 CB LYS A 14 -4.123 -0.595 7.135 1.00 0.00 C ATOM 225 CG LYS A 14 -4.024 -1.761 8.138 1.00 0.00 C ATOM 226 CD LYS A 14 -4.736 -3.059 7.729 1.00 0.00 C ATOM 227 CE LYS A 14 -4.461 -4.144 8.778 1.00 0.00 C ATOM 228 NZ LYS A 14 -5.204 -5.399 8.491 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.322 -1.321 5.027 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.224 -0.356 7.622 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.600 -0.875 6.221 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.601 0.268 7.549 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.970 -1.984 8.304 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.433 -1.430 9.092 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.809 -2.886 7.641 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.385 -3.386 6.750 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.392 -4.355 8.809 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.742 -3.774 9.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.989 -6.105 9.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.226 -5.204 8.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.918 -5.767 7.561 1.00 0.00 H new ATOM 242 N GLY A 15 -5.786 1.749 5.238 1.00 0.00 N ATOM 243 CA GLY A 15 -5.840 3.160 4.824 1.00 0.00 C ATOM 244 C GLY A 15 -4.470 3.856 4.759 1.00 0.00 C ATOM 245 O GLY A 15 -4.401 5.084 4.857 1.00 0.00 O ATOM 0 H GLY A 15 -5.866 1.100 4.455 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.311 3.220 3.843 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.479 3.706 5.519 1.00 0.00 H new ATOM 249 N LYS A 16 -3.381 3.086 4.606 1.00 0.00 N ATOM 250 CA LYS A 16 -1.979 3.555 4.571 1.00 0.00 C ATOM 251 C LYS A 16 -1.391 3.637 3.147 1.00 0.00 C ATOM 252 O LYS A 16 -0.173 3.714 2.973 1.00 0.00 O ATOM 253 CB LYS A 16 -1.137 2.670 5.512 1.00 0.00 C ATOM 254 CG LYS A 16 0.081 3.425 6.083 1.00 0.00 C ATOM 255 CD LYS A 16 1.274 2.514 6.416 1.00 0.00 C ATOM 256 CE LYS A 16 1.884 1.785 5.203 1.00 0.00 C ATOM 257 NZ LYS A 16 2.305 2.718 4.122 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.453 2.074 4.498 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.953 4.585 4.926 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.762 2.317 6.333 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.795 1.788 4.970 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.401 4.178 5.363 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.222 3.956 6.986 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.051 3.114 6.891 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.954 1.771 7.146 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.745 1.203 5.530 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.155 1.079 4.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.858 2.198 3.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.463 3.131 3.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.889 3.477 4.527 1.00 0.00 H new ATOM 271 N CYS A 17 -2.237 3.569 2.119 1.00 0.00 N ATOM 272 CA CYS A 17 -1.837 3.551 0.710 1.00 0.00 C ATOM 273 C CYS A 17 -1.656 4.975 0.154 1.00 0.00 C ATOM 274 O CYS A 17 -2.635 5.682 -0.107 1.00 0.00 O ATOM 275 CB CYS A 17 -2.893 2.772 -0.068 1.00 0.00 C ATOM 276 SG CYS A 17 -2.399 2.315 -1.735 1.00 0.00 S ATOM 0 H CYS A 17 -3.248 3.524 2.246 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.868 3.063 0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.141 1.866 0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.802 3.371 -0.123 1.00 0.00 H new ATOM 281 N LYS A 18 -0.399 5.403 -0.004 1.00 0.00 N ATOM 282 CA LYS A 18 -0.002 6.776 -0.389 1.00 0.00 C ATOM 283 C LYS A 18 1.266 6.803 -1.252 1.00 0.00 C ATOM 284 O LYS A 18 1.946 5.787 -1.398 1.00 0.00 O ATOM 285 CB LYS A 18 0.208 7.637 0.881 1.00 0.00 C ATOM 286 CG LYS A 18 -1.046 7.813 1.758 1.00 0.00 C ATOM 287 CD LYS A 18 -0.800 8.694 2.996 1.00 0.00 C ATOM 288 CE LYS A 18 -0.452 10.163 2.694 1.00 0.00 C ATOM 289 NZ LYS A 18 -1.598 10.911 2.111 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.403 4.788 0.136 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.811 7.189 -0.992 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.995 7.184 1.484 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.565 8.622 0.580 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.842 8.254 1.158 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.396 6.833 2.081 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.691 8.670 3.623 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.011 8.257 3.578 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.132 10.654 3.613 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.390 10.199 2.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.313 11.894 1.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.889 10.461 1.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.395 10.902 2.779 1.00 0.00 H new ATOM 303 N GLY A 19 1.573 7.966 -1.832 1.00 0.00 N ATOM 304 CA GLY A 19 2.766 8.186 -2.659 1.00 0.00 C ATOM 305 C GLY A 19 2.820 7.219 -3.854 1.00 0.00 C ATOM 306 O GLY A 19 1.817 7.096 -4.565 1.00 0.00 O ATOM 0 H GLY A 19 0.990 8.798 -1.739 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.772 9.214 -3.023 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.660 8.059 -2.048 1.00 0.00 H new ATOM 310 N PRO A 20 3.935 6.495 -4.081 1.00 0.00 N ATOM 311 CA PRO A 20 4.014 5.512 -5.161 1.00 0.00 C ATOM 312 C PRO A 20 3.065 4.324 -4.943 1.00 0.00 C ATOM 313 O PRO A 20 2.514 3.809 -5.912 1.00 0.00 O ATOM 314 CB PRO A 20 5.483 5.078 -5.205 1.00 0.00 C ATOM 315 CG PRO A 20 5.960 5.275 -3.767 1.00 0.00 C ATOM 316 CD PRO A 20 5.172 6.500 -3.308 1.00 0.00 C ATOM 0 HA PRO A 20 3.694 5.941 -6.111 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.585 4.040 -5.522 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.059 5.683 -5.905 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.747 4.403 -3.148 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.035 5.446 -3.718 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.964 6.452 -2.239 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.737 7.415 -3.482 1.00 0.00 H new ATOM 324 N LEU A 21 2.797 3.907 -3.699 1.00 0.00 N ATOM 325 CA LEU A 21 1.956 2.735 -3.418 1.00 0.00 C ATOM 326 C LEU A 21 0.497 2.941 -3.859 1.00 0.00 C ATOM 327 O LEU A 21 -0.120 2.015 -4.381 1.00 0.00 O ATOM 328 CB LEU A 21 2.071 2.378 -1.927 1.00 0.00 C ATOM 329 CG LEU A 21 1.359 1.075 -1.515 1.00 0.00 C ATOM 330 CD1 LEU A 21 1.857 -0.160 -2.269 1.00 0.00 C ATOM 331 CD2 LEU A 21 1.591 0.850 -0.023 1.00 0.00 C ATOM 0 H LEU A 21 3.154 4.369 -2.863 1.00 0.00 H new ATOM 0 HA LEU A 21 2.319 1.894 -4.009 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.127 2.295 -1.669 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.662 3.200 -1.339 1.00 0.00 H new ATOM 0 HG LEU A 21 0.304 1.197 -1.759 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.311 -1.040 -1.927 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.693 -0.024 -3.338 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.922 -0.297 -2.079 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.094 -0.069 0.288 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.661 0.767 0.171 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.184 1.691 0.539 1.00 0.00 H new ATOM 343 N LYS A 22 -0.027 4.167 -3.743 1.00 0.00 N ATOM 344 CA LYS A 22 -1.351 4.569 -4.264 1.00 0.00 C ATOM 345 C LYS A 22 -1.470 4.371 -5.775 1.00 0.00 C ATOM 346 O LYS A 22 -2.535 3.978 -6.242 1.00 0.00 O ATOM 347 CB LYS A 22 -1.643 6.017 -3.839 1.00 0.00 C ATOM 348 CG LYS A 22 -2.957 6.587 -4.405 1.00 0.00 C ATOM 349 CD LYS A 22 -3.215 7.979 -3.819 1.00 0.00 C ATOM 350 CE LYS A 22 -4.455 8.659 -4.416 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.711 8.256 -3.732 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.464 4.929 -3.275 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.109 3.916 -3.830 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.678 6.065 -2.751 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.817 6.652 -4.159 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.900 6.645 -5.492 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.786 5.922 -4.164 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.337 7.896 -2.739 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.342 8.608 -3.994 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.340 9.741 -4.349 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.526 8.411 -5.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.528 8.605 -4.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.754 7.219 -3.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.731 8.662 -2.775 1.00 0.00 H new ATOM 365 N LEU A 23 -0.383 4.573 -6.517 1.00 0.00 N ATOM 366 CA LEU A 23 -0.307 4.269 -7.955 1.00 0.00 C ATOM 367 C LEU A 23 -0.122 2.760 -8.233 1.00 0.00 C ATOM 368 O LEU A 23 -0.811 2.206 -9.090 1.00 0.00 O ATOM 369 CB LEU A 23 0.804 5.132 -8.585 1.00 0.00 C ATOM 370 CG LEU A 23 0.965 4.973 -10.111 1.00 0.00 C ATOM 371 CD1 LEU A 23 -0.291 5.385 -10.883 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.125 5.844 -10.593 1.00 0.00 C ATOM 0 H LEU A 23 0.483 4.957 -6.138 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.258 4.522 -8.423 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.600 6.179 -8.363 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.752 4.884 -8.107 1.00 0.00 H new ATOM 0 HG LEU A 23 1.151 3.916 -10.301 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.121 5.253 -11.952 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.131 4.765 -10.569 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.517 6.432 -10.678 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.240 5.733 -11.671 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.919 6.888 -10.356 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.044 5.533 -10.096 1.00 0.00 H new ATOM 384 N VAL A 24 0.759 2.081 -7.490 1.00 0.00 N ATOM 385 CA VAL A 24 1.086 0.641 -7.647 1.00 0.00 C ATOM 386 C VAL A 24 -0.109 -0.274 -7.337 1.00 0.00 C ATOM 387 O VAL A 24 -0.326 -1.274 -8.024 1.00 0.00 O ATOM 388 CB VAL A 24 2.278 0.282 -6.728 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.590 -1.219 -6.634 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.565 0.972 -7.195 1.00 0.00 C ATOM 0 H VAL A 24 1.286 2.523 -6.737 1.00 0.00 H new ATOM 0 HA VAL A 24 1.350 0.476 -8.692 1.00 0.00 H new ATOM 0 HB VAL A 24 1.958 0.628 -5.745 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.439 -1.373 -5.969 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.721 -1.747 -6.242 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.831 -1.603 -7.625 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.385 0.701 -6.530 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.801 0.654 -8.210 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.425 2.053 -7.177 1.00 0.00 H new ATOM 400 N CYS A 25 -0.891 0.074 -6.316 1.00 0.00 N ATOM 401 CA CYS A 25 -2.004 -0.716 -5.772 1.00 0.00 C ATOM 402 C CYS A 25 -3.384 -0.201 -6.227 1.00 0.00 C ATOM 403 O CYS A 25 -4.416 -0.839 -5.986 1.00 0.00 O ATOM 404 CB CYS A 25 -1.844 -0.672 -4.248 1.00 0.00 C ATOM 405 SG CYS A 25 -3.050 -1.591 -3.268 1.00 0.00 S ATOM 0 H CYS A 25 -0.763 0.956 -5.819 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.966 -1.739 -6.146 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.851 -1.047 -4.001 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.878 0.371 -3.934 1.00 0.00 H new ATOM 410 N LYS A 26 -3.387 0.967 -6.877 1.00 0.00 N ATOM 411 CA LYS A 26 -4.543 1.777 -7.279 1.00 0.00 C ATOM 412 C LYS A 26 -5.527 2.013 -6.124 1.00 0.00 C ATOM 413 O LYS A 26 -6.556 1.343 -6.009 1.00 0.00 O ATOM 414 CB LYS A 26 -5.166 1.245 -8.586 1.00 0.00 C ATOM 415 CG LYS A 26 -5.494 2.402 -9.544 1.00 0.00 C ATOM 416 CD LYS A 26 -6.441 3.490 -8.998 1.00 0.00 C ATOM 417 CE LYS A 26 -7.811 2.943 -8.573 1.00 0.00 C ATOM 418 NZ LYS A 26 -8.591 3.957 -7.814 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.511 1.406 -7.159 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.196 2.781 -7.521 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.476 0.552 -9.068 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.074 0.685 -8.360 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.559 2.878 -9.839 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.938 1.984 -10.447 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.970 3.976 -8.144 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.583 4.255 -9.761 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.372 2.637 -9.456 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.674 2.053 -7.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.567 3.622 -7.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.154 4.105 -6.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.598 4.854 -8.340 1.00 0.00 H new ATOM 432 N CYS A 27 -5.178 2.973 -5.265 1.00 0.00 N ATOM 433 CA CYS A 27 -5.960 3.359 -4.087 1.00 0.00 C ATOM 434 C CYS A 27 -6.730 4.671 -4.352 1.00 0.00 C ATOM 435 O CYS A 27 -6.556 5.650 -3.593 1.00 0.00 O ATOM 436 CB CYS A 27 -5.006 3.371 -2.881 1.00 0.00 C ATOM 437 SG CYS A 27 -4.154 1.793 -2.608 1.00 0.00 S ATOM 438 OXT CYS A 27 -7.486 4.720 -5.351 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.322 3.518 -5.371 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.749 2.643 -3.857 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.262 4.155 -3.025 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.571 3.628 -1.985 1.00 0.00 H new TER 443 CYS A 27