USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 238 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 161:sc= 1.01 (180deg=0.826) 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+ 177:sc= 1.02 (180deg=1.01) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 163:sc= 1.19 (180deg=0.682) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 6.872 -7.759 2.785 1.00 0.00 N ATOM 11 CA LEU A 2 5.825 -8.342 1.931 1.00 0.00 C ATOM 12 C LEU A 2 6.027 -7.987 0.439 1.00 0.00 C ATOM 13 O LEU A 2 6.459 -6.869 0.134 1.00 0.00 O ATOM 14 CB LEU A 2 4.438 -7.862 2.405 1.00 0.00 C ATOM 15 CG LEU A 2 3.994 -8.378 3.784 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.676 -7.708 4.170 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.783 -9.894 3.796 1.00 0.00 C ATOM 0 HA LEU A 2 5.891 -9.426 2.020 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.438 -6.772 2.427 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.696 -8.166 1.667 1.00 0.00 H new ATOM 0 HG LEU A 2 4.786 -8.137 4.493 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.356 -8.070 5.147 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.815 -6.628 4.211 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.915 -7.948 3.427 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.470 -10.210 4.791 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.013 -10.160 3.072 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.716 -10.393 3.533 1.00 0.00 H new ATOM 29 N PRO A 3 5.673 -8.887 -0.502 1.00 0.00 N ATOM 30 CA PRO A 3 5.646 -8.584 -1.932 1.00 0.00 C ATOM 31 C PRO A 3 4.468 -7.658 -2.270 1.00 0.00 C ATOM 32 O PRO A 3 3.442 -7.665 -1.584 1.00 0.00 O ATOM 33 CB PRO A 3 5.532 -9.946 -2.625 1.00 0.00 C ATOM 34 CG PRO A 3 4.717 -10.767 -1.627 1.00 0.00 C ATOM 35 CD PRO A 3 5.188 -10.241 -0.270 1.00 0.00 C ATOM 0 HA PRO A 3 6.537 -8.050 -2.263 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.030 -9.868 -3.590 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.511 -10.389 -2.809 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.646 -10.620 -1.765 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.909 -11.835 -1.733 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.372 -10.243 0.452 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.977 -10.872 0.139 1.00 0.00 H new ATOM 43 N ARG A 4 4.585 -6.886 -3.359 1.00 0.00 N ATOM 44 CA ARG A 4 3.625 -5.826 -3.749 1.00 0.00 C ATOM 45 C ARG A 4 2.172 -6.310 -3.843 1.00 0.00 C ATOM 46 O ARG A 4 1.266 -5.595 -3.420 1.00 0.00 O ATOM 47 CB ARG A 4 4.061 -5.185 -5.081 1.00 0.00 C ATOM 48 CG ARG A 4 5.383 -4.405 -4.955 1.00 0.00 C ATOM 49 CD ARG A 4 5.775 -3.705 -6.264 1.00 0.00 C ATOM 50 NE ARG A 4 6.131 -4.664 -7.332 1.00 0.00 N ATOM 51 CZ ARG A 4 6.421 -4.371 -8.588 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.430 -3.146 -9.032 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 6.712 -5.317 -9.435 1.00 0.00 N ATOM 0 H ARG A 4 5.363 -6.977 -4.012 1.00 0.00 H new ATOM 0 HA ARG A 4 3.645 -5.085 -2.950 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.173 -5.963 -5.836 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.278 -4.512 -5.430 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.290 -3.662 -4.163 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.179 -5.089 -4.659 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.947 -3.081 -6.601 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.620 -3.041 -6.079 1.00 0.00 H new ATOM 0 HE ARG A 4 6.155 -5.650 -7.074 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.208 -2.374 -8.403 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.659 -2.959 -10.008 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.717 -6.290 -9.130 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.935 -5.084 -10.403 1.00 0.00 H new ATOM 67 N LYS A 5 1.950 -7.542 -4.316 1.00 0.00 N ATOM 68 CA LYS A 5 0.638 -8.193 -4.440 1.00 0.00 C ATOM 69 C LYS A 5 -0.080 -8.367 -3.093 1.00 0.00 C ATOM 70 O LYS A 5 -1.300 -8.215 -3.028 1.00 0.00 O ATOM 71 CB LYS A 5 0.909 -9.530 -5.146 1.00 0.00 C ATOM 72 CG LYS A 5 -0.305 -10.456 -5.255 1.00 0.00 C ATOM 73 CD LYS A 5 0.086 -11.710 -6.048 1.00 0.00 C ATOM 74 CE LYS A 5 -0.850 -12.871 -5.723 1.00 0.00 C ATOM 75 NZ LYS A 5 -2.216 -12.681 -6.283 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.712 -8.139 -4.637 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.051 -7.574 -5.014 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.284 -9.326 -6.149 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.701 -10.054 -4.610 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.655 -10.734 -4.261 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.128 -9.940 -5.750 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.050 -11.496 -7.116 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.113 -11.989 -5.813 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.426 -13.795 -6.116 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.918 -12.986 -4.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.810 -13.497 -6.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.635 -11.814 -5.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.158 -12.599 -7.318 1.00 0.00 H new ATOM 89 N ILE A 6 0.668 -8.644 -2.021 1.00 0.00 N ATOM 90 CA ILE A 6 0.137 -8.827 -0.658 1.00 0.00 C ATOM 91 C ILE A 6 0.144 -7.495 0.104 1.00 0.00 C ATOM 92 O ILE A 6 -0.855 -7.135 0.725 1.00 0.00 O ATOM 93 CB ILE A 6 0.914 -9.935 0.090 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.834 -11.275 -0.684 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.344 -10.094 1.511 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.630 -12.425 -0.054 1.00 0.00 C ATOM 0 H ILE A 6 1.681 -8.750 -2.073 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.900 -9.156 -0.725 1.00 0.00 H new ATOM 0 HB ILE A 6 1.964 -9.649 0.158 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.212 -11.573 -0.760 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.195 -11.115 -1.700 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.892 -10.875 2.038 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.445 -9.153 2.051 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.710 -10.367 1.452 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.516 -13.322 -0.662 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.684 -12.153 -0.003 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.256 -12.618 0.951 1.00 0.00 H new ATOM 108 N LEU A 7 1.231 -6.724 0.005 1.00 0.00 N ATOM 109 CA LEU A 7 1.381 -5.399 0.621 1.00 0.00 C ATOM 110 C LEU A 7 0.252 -4.443 0.194 1.00 0.00 C ATOM 111 O LEU A 7 -0.253 -3.670 1.007 1.00 0.00 O ATOM 112 CB LEU A 7 2.790 -4.891 0.243 1.00 0.00 C ATOM 113 CG LEU A 7 3.314 -3.590 0.883 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.787 -2.326 0.203 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.042 -3.506 2.386 1.00 0.00 C ATOM 0 H LEU A 7 2.056 -7.012 -0.521 1.00 0.00 H new ATOM 0 HA LEU A 7 1.293 -5.454 1.706 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.500 -5.683 0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.812 -4.757 -0.839 1.00 0.00 H new ATOM 0 HG LEU A 7 4.392 -3.637 0.730 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.195 -1.447 0.703 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.091 -2.322 -0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.699 -2.306 0.265 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.436 -2.567 2.775 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.968 -3.551 2.564 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.529 -4.340 2.891 1.00 0.00 H new ATOM 127 N CYS A 8 -0.228 -4.568 -1.046 1.00 0.00 N ATOM 128 CA CYS A 8 -1.380 -3.826 -1.563 1.00 0.00 C ATOM 129 C CYS A 8 -2.675 -4.111 -0.782 1.00 0.00 C ATOM 130 O CYS A 8 -3.433 -3.185 -0.496 1.00 0.00 O ATOM 131 CB CYS A 8 -1.531 -4.162 -3.053 1.00 0.00 C ATOM 132 SG CYS A 8 -2.967 -3.448 -3.900 1.00 0.00 S ATOM 0 H CYS A 8 0.182 -5.201 -1.733 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.200 -2.759 -1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.630 -3.832 -3.571 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.578 -5.246 -3.156 1.00 0.00 H new ATOM 137 N ALA A 9 -2.916 -5.355 -0.357 1.00 0.00 N ATOM 138 CA ALA A 9 -4.107 -5.699 0.422 1.00 0.00 C ATOM 139 C ALA A 9 -4.049 -5.074 1.827 1.00 0.00 C ATOM 140 O ALA A 9 -5.054 -4.571 2.330 1.00 0.00 O ATOM 141 CB ALA A 9 -4.243 -7.226 0.467 1.00 0.00 C ATOM 0 H ALA A 9 -2.297 -6.144 -0.541 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.995 -5.286 -0.056 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.127 -7.496 1.045 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.341 -7.613 -0.547 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.358 -7.656 0.936 1.00 0.00 H new ATOM 147 N ILE A 10 -2.858 -5.031 2.433 1.00 0.00 N ATOM 148 CA ILE A 10 -2.612 -4.352 3.714 1.00 0.00 C ATOM 149 C ILE A 10 -2.823 -2.837 3.563 1.00 0.00 C ATOM 150 O ILE A 10 -3.540 -2.238 4.363 1.00 0.00 O ATOM 151 CB ILE A 10 -1.192 -4.678 4.236 1.00 0.00 C ATOM 152 CG1 ILE A 10 -0.870 -6.191 4.237 1.00 0.00 C ATOM 153 CG2 ILE A 10 -0.972 -4.083 5.639 1.00 0.00 C ATOM 154 CD1 ILE A 10 -1.780 -7.069 5.108 1.00 0.00 C ATOM 0 H ILE A 10 -2.025 -5.472 2.044 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.327 -4.717 4.451 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.500 -4.213 3.534 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.921 -6.554 3.211 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.159 -6.324 4.571 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.033 -4.326 5.984 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.090 -3.000 5.598 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.704 -4.501 6.330 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.463 -8.109 5.033 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.714 -6.744 6.146 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.810 -6.978 4.764 1.00 0.00 H new ATOM 166 N ALA A 11 -2.281 -2.228 2.503 1.00 0.00 N ATOM 167 CA ALA A 11 -2.451 -0.805 2.200 1.00 0.00 C ATOM 168 C ALA A 11 -3.931 -0.414 2.035 1.00 0.00 C ATOM 169 O ALA A 11 -4.366 0.603 2.583 1.00 0.00 O ATOM 170 CB ALA A 11 -1.653 -0.482 0.932 1.00 0.00 C ATOM 0 H ALA A 11 -1.703 -2.719 1.821 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.076 -0.220 3.040 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.767 0.575 0.690 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.599 -0.704 1.099 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.025 -1.086 0.104 1.00 0.00 H new ATOM 176 N LYS A 12 -4.706 -1.249 1.328 1.00 0.00 N ATOM 177 CA LYS A 12 -6.152 -1.089 1.104 1.00 0.00 C ATOM 178 C LYS A 12 -6.962 -1.181 2.407 1.00 0.00 C ATOM 179 O LYS A 12 -7.859 -0.368 2.628 1.00 0.00 O ATOM 180 CB LYS A 12 -6.617 -2.160 0.094 1.00 0.00 C ATOM 181 CG LYS A 12 -7.798 -1.704 -0.779 1.00 0.00 C ATOM 182 CD LYS A 12 -7.376 -0.813 -1.960 1.00 0.00 C ATOM 183 CE LYS A 12 -6.569 -1.594 -3.012 1.00 0.00 C ATOM 184 NZ LYS A 12 -6.471 -0.847 -4.294 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.331 -2.085 0.880 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.330 -0.091 0.704 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.780 -2.428 -0.551 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.903 -3.061 0.637 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.317 -2.582 -1.163 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.510 -1.159 -0.159 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.263 -0.386 -2.427 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.779 0.020 -1.590 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.568 -1.793 -2.629 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.041 -2.561 -3.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.681 -1.224 -4.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.357 -0.955 -4.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.306 0.161 -4.097 1.00 0.00 H new ATOM 198 N LYS A 13 -6.630 -2.145 3.278 1.00 0.00 N ATOM 199 CA LYS A 13 -7.345 -2.418 4.543 1.00 0.00 C ATOM 200 C LYS A 13 -7.013 -1.431 5.668 1.00 0.00 C ATOM 201 O LYS A 13 -7.916 -1.022 6.399 1.00 0.00 O ATOM 202 CB LYS A 13 -7.073 -3.868 4.988 1.00 0.00 C ATOM 203 CG LYS A 13 -7.844 -4.881 4.125 1.00 0.00 C ATOM 204 CD LYS A 13 -7.613 -6.335 4.563 1.00 0.00 C ATOM 205 CE LYS A 13 -6.196 -6.832 4.244 1.00 0.00 C ATOM 206 NZ LYS A 13 -6.028 -8.263 4.618 1.00 0.00 N1+ ATOM 0 H LYS A 13 -5.841 -2.772 3.124 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.407 -2.282 4.341 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.005 -4.074 4.924 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.359 -3.988 6.033 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.910 -4.657 4.174 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.542 -4.768 3.084 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.790 -6.420 5.635 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.340 -6.979 4.068 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.995 -6.706 3.180 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.466 -6.226 4.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.061 -8.570 4.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.197 -8.377 5.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.709 -8.843 4.087 1.00 0.00 H new ATOM 220 N LYS A 14 -5.739 -1.039 5.813 1.00 0.00 N ATOM 221 CA LYS A 14 -5.250 -0.146 6.888 1.00 0.00 C ATOM 222 C LYS A 14 -5.276 1.347 6.512 1.00 0.00 C ATOM 223 O LYS A 14 -5.003 2.195 7.363 1.00 0.00 O ATOM 224 CB LYS A 14 -3.855 -0.603 7.371 1.00 0.00 C ATOM 225 CG LYS A 14 -3.842 -1.816 8.320 1.00 0.00 C ATOM 226 CD LYS A 14 -4.384 -3.131 7.734 1.00 0.00 C ATOM 227 CE LYS A 14 -4.077 -4.341 8.632 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.801 -4.290 9.931 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.000 -1.337 5.176 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.951 -0.235 7.718 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.248 -0.842 6.497 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.373 0.235 7.875 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.817 -1.983 8.651 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.427 -1.567 9.206 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.462 -3.048 7.597 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.949 -3.293 6.748 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.347 -5.257 8.106 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.004 -4.386 8.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.558 -5.128 10.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.525 -3.431 10.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.826 -4.275 9.757 1.00 0.00 H new ATOM 242 N GLY A 15 -5.588 1.689 5.258 1.00 0.00 N ATOM 243 CA GLY A 15 -5.681 3.080 4.778 1.00 0.00 C ATOM 244 C GLY A 15 -4.315 3.719 4.505 1.00 0.00 C ATOM 245 O GLY A 15 -4.154 4.937 4.594 1.00 0.00 O ATOM 0 H GLY A 15 -5.787 1.000 4.533 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.274 3.103 3.864 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.213 3.678 5.518 1.00 0.00 H new ATOM 249 N LYS A 16 -3.310 2.881 4.224 1.00 0.00 N ATOM 250 CA LYS A 16 -1.892 3.234 4.019 1.00 0.00 C ATOM 251 C LYS A 16 -1.523 3.469 2.546 1.00 0.00 C ATOM 252 O LYS A 16 -0.369 3.764 2.239 1.00 0.00 O ATOM 253 CB LYS A 16 -1.023 2.144 4.684 1.00 0.00 C ATOM 254 CG LYS A 16 -0.406 2.546 6.037 1.00 0.00 C ATOM 255 CD LYS A 16 -1.412 2.674 7.193 1.00 0.00 C ATOM 256 CE LYS A 16 -2.062 4.061 7.297 1.00 0.00 C ATOM 257 NZ LYS A 16 -3.101 4.094 8.359 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.470 1.878 4.127 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.700 4.197 4.492 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.632 1.252 4.829 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.219 1.873 4.000 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.348 1.807 6.310 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.110 3.498 5.916 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.194 1.925 7.067 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.904 2.450 8.131 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.297 4.808 7.511 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.509 4.328 6.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.485 5.057 8.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.867 3.434 8.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.678 3.814 9.267 1.00 0.00 H new ATOM 271 N CYS A 17 -2.482 3.355 1.626 1.00 0.00 N ATOM 272 CA CYS A 17 -2.264 3.497 0.188 1.00 0.00 C ATOM 273 C CYS A 17 -2.191 4.974 -0.241 1.00 0.00 C ATOM 274 O CYS A 17 -3.180 5.584 -0.655 1.00 0.00 O ATOM 275 CB CYS A 17 -3.351 2.719 -0.538 1.00 0.00 C ATOM 276 SG CYS A 17 -2.913 2.246 -2.216 1.00 0.00 S ATOM 0 H CYS A 17 -3.453 3.157 1.867 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.294 3.080 -0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.584 1.820 0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.258 3.322 -0.566 1.00 0.00 H new ATOM 281 N LYS A 18 -0.995 5.543 -0.102 1.00 0.00 N ATOM 282 CA LYS A 18 -0.637 6.936 -0.433 1.00 0.00 C ATOM 283 C LYS A 18 0.797 7.057 -0.958 1.00 0.00 C ATOM 284 O LYS A 18 1.561 6.090 -0.917 1.00 0.00 O ATOM 285 CB LYS A 18 -0.911 7.847 0.782 1.00 0.00 C ATOM 286 CG LYS A 18 -0.066 7.510 2.026 1.00 0.00 C ATOM 287 CD LYS A 18 -0.314 8.475 3.197 1.00 0.00 C ATOM 288 CE LYS A 18 -1.746 8.380 3.743 1.00 0.00 C ATOM 289 NZ LYS A 18 -1.949 9.294 4.898 1.00 0.00 N1+ ATOM 0 H LYS A 18 -0.199 5.021 0.265 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.270 7.273 -1.254 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.721 8.882 0.497 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.967 7.777 1.044 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.290 6.493 2.347 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.990 7.535 1.759 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.392 8.258 3.998 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.120 9.496 2.869 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.455 8.627 2.953 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.953 7.354 4.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.926 9.206 5.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.288 9.042 5.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.775 10.275 4.599 1.00 0.00 H new ATOM 303 N GLY A 19 1.152 8.223 -1.501 1.00 0.00 N ATOM 304 CA GLY A 19 2.416 8.417 -2.224 1.00 0.00 C ATOM 305 C GLY A 19 2.508 7.484 -3.445 1.00 0.00 C ATOM 306 O GLY A 19 1.489 7.262 -4.109 1.00 0.00 O ATOM 0 H GLY A 19 0.573 9.061 -1.453 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.497 9.454 -2.549 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.254 8.227 -1.554 1.00 0.00 H new ATOM 310 N PRO A 20 3.675 6.874 -3.729 1.00 0.00 N ATOM 311 CA PRO A 20 3.819 5.882 -4.797 1.00 0.00 C ATOM 312 C PRO A 20 2.876 4.675 -4.658 1.00 0.00 C ATOM 313 O PRO A 20 2.414 4.140 -5.664 1.00 0.00 O ATOM 314 CB PRO A 20 5.287 5.441 -4.749 1.00 0.00 C ATOM 315 CG PRO A 20 5.999 6.642 -4.128 1.00 0.00 C ATOM 316 CD PRO A 20 4.970 7.157 -3.127 1.00 0.00 C ATOM 0 HA PRO A 20 3.543 6.326 -5.753 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.417 4.542 -4.147 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.672 5.216 -5.744 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.930 6.354 -3.640 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.250 7.395 -4.875 1.00 0.00 H new ATOM 0 HD2 PRO A 20 5.074 6.657 -2.164 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.096 8.225 -2.948 1.00 0.00 H new ATOM 324 N LEU A 21 2.530 4.262 -3.432 1.00 0.00 N ATOM 325 CA LEU A 21 1.697 3.076 -3.175 1.00 0.00 C ATOM 326 C LEU A 21 0.293 3.205 -3.801 1.00 0.00 C ATOM 327 O LEU A 21 -0.225 2.249 -4.372 1.00 0.00 O ATOM 328 CB LEU A 21 1.631 2.839 -1.651 1.00 0.00 C ATOM 329 CG LEU A 21 1.696 1.364 -1.212 1.00 0.00 C ATOM 330 CD1 LEU A 21 1.515 1.302 0.302 1.00 0.00 C ATOM 331 CD2 LEU A 21 0.636 0.465 -1.846 1.00 0.00 C ATOM 0 H LEU A 21 2.822 4.745 -2.582 1.00 0.00 H new ATOM 0 HA LEU A 21 2.153 2.209 -3.654 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.453 3.378 -1.180 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.706 3.274 -1.272 1.00 0.00 H new ATOM 0 HG LEU A 21 2.665 0.991 -1.543 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.558 0.264 0.631 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.309 1.870 0.787 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.548 1.728 0.571 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.757 -0.555 -1.480 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.356 0.830 -1.581 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.750 0.477 -2.930 1.00 0.00 H new ATOM 343 N LYS A 22 -0.288 4.412 -3.786 1.00 0.00 N ATOM 344 CA LYS A 22 -1.569 4.753 -4.442 1.00 0.00 C ATOM 345 C LYS A 22 -1.549 4.541 -5.958 1.00 0.00 C ATOM 346 O LYS A 22 -2.585 4.208 -6.528 1.00 0.00 O ATOM 347 CB LYS A 22 -1.941 6.192 -4.051 1.00 0.00 C ATOM 348 CG LYS A 22 -3.204 6.744 -4.732 1.00 0.00 C ATOM 349 CD LYS A 22 -3.584 8.105 -4.129 1.00 0.00 C ATOM 350 CE LYS A 22 -4.657 8.853 -4.935 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.990 8.203 -4.867 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.130 5.207 -3.303 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.339 4.067 -4.089 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.081 6.234 -2.971 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.102 6.846 -4.290 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.031 6.849 -5.803 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.028 6.041 -4.609 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.944 7.955 -3.111 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.691 8.727 -4.063 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.737 9.874 -4.563 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.343 8.917 -5.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.721 8.877 -5.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.003 7.372 -5.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.181 7.904 -3.889 1.00 0.00 H new ATOM 365 N LEU A 23 -0.384 4.658 -6.593 1.00 0.00 N ATOM 366 CA LEU A 23 -0.167 4.287 -7.999 1.00 0.00 C ATOM 367 C LEU A 23 0.037 2.766 -8.150 1.00 0.00 C ATOM 368 O LEU A 23 -0.651 2.132 -8.949 1.00 0.00 O ATOM 369 CB LEU A 23 0.992 5.142 -8.555 1.00 0.00 C ATOM 370 CG LEU A 23 1.196 5.091 -10.085 1.00 0.00 C ATOM 371 CD1 LEU A 23 2.027 6.300 -10.523 1.00 0.00 C ATOM 372 CD2 LEU A 23 1.945 3.843 -10.563 1.00 0.00 C ATOM 0 H LEU A 23 0.455 5.020 -6.140 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.051 4.504 -8.598 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.824 6.179 -8.265 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.916 4.822 -8.074 1.00 0.00 H new ATOM 0 HG LEU A 23 0.197 5.082 -10.521 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.174 6.269 -11.603 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.504 7.218 -10.254 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.996 6.276 -10.024 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.051 3.876 -11.647 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.932 3.812 -10.102 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.385 2.952 -10.280 1.00 0.00 H new ATOM 384 N VAL A 24 0.927 2.168 -7.349 1.00 0.00 N ATOM 385 CA VAL A 24 1.316 0.739 -7.422 1.00 0.00 C ATOM 386 C VAL A 24 0.140 -0.216 -7.156 1.00 0.00 C ATOM 387 O VAL A 24 -0.010 -1.230 -7.840 1.00 0.00 O ATOM 388 CB VAL A 24 2.464 0.457 -6.424 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.868 -1.021 -6.346 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.728 1.244 -6.796 1.00 0.00 C ATOM 0 H VAL A 24 1.415 2.672 -6.608 1.00 0.00 H new ATOM 0 HA VAL A 24 1.651 0.550 -8.442 1.00 0.00 H new ATOM 0 HB VAL A 24 2.066 0.767 -5.458 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.678 -1.139 -5.626 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.011 -1.616 -6.030 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.202 -1.359 -7.327 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.517 1.026 -6.077 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.056 0.954 -7.794 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.509 2.312 -6.781 1.00 0.00 H new ATOM 400 N CYS A 25 -0.703 0.115 -6.177 1.00 0.00 N ATOM 401 CA CYS A 25 -1.844 -0.682 -5.707 1.00 0.00 C ATOM 402 C CYS A 25 -3.198 -0.166 -6.237 1.00 0.00 C ATOM 403 O CYS A 25 -4.234 -0.812 -6.066 1.00 0.00 O ATOM 404 CB CYS A 25 -1.759 -0.660 -4.180 1.00 0.00 C ATOM 405 SG CYS A 25 -3.038 -1.524 -3.242 1.00 0.00 S ATOM 0 H CYS A 25 -0.606 0.990 -5.662 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.792 -1.701 -6.090 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.795 -1.081 -3.894 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.759 0.382 -3.861 1.00 0.00 H new ATOM 410 N LYS A 26 -3.171 0.996 -6.901 1.00 0.00 N ATOM 411 CA LYS A 26 -4.296 1.711 -7.522 1.00 0.00 C ATOM 412 C LYS A 26 -5.430 2.022 -6.531 1.00 0.00 C ATOM 413 O LYS A 26 -6.394 1.265 -6.395 1.00 0.00 O ATOM 414 CB LYS A 26 -4.720 0.989 -8.819 1.00 0.00 C ATOM 415 CG LYS A 26 -4.964 1.977 -9.967 1.00 0.00 C ATOM 416 CD LYS A 26 -6.156 2.919 -9.719 1.00 0.00 C ATOM 417 CE LYS A 26 -6.509 3.763 -10.951 1.00 0.00 C ATOM 418 NZ LYS A 26 -5.453 4.754 -11.290 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.294 1.501 -7.029 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.969 2.706 -7.822 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.946 0.278 -9.109 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.628 0.414 -8.635 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.065 2.573 -10.121 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.137 1.418 -10.887 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.025 2.330 -9.426 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.924 3.581 -8.885 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.670 3.104 -11.804 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.448 4.286 -10.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.742 5.296 -12.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.316 5.403 -10.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.562 4.257 -11.490 1.00 0.00 H new ATOM 432 N CYS A 27 -5.278 3.131 -5.807 1.00 0.00 N ATOM 433 CA CYS A 27 -6.161 3.574 -4.717 1.00 0.00 C ATOM 434 C CYS A 27 -6.722 4.996 -4.938 1.00 0.00 C ATOM 435 O CYS A 27 -6.342 5.663 -5.929 1.00 0.00 O ATOM 436 CB CYS A 27 -5.385 3.449 -3.395 1.00 0.00 C ATOM 437 SG CYS A 27 -4.703 1.806 -3.053 1.00 0.00 S ATOM 438 OXT CYS A 27 -7.521 5.467 -4.100 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.504 3.776 -5.968 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.043 2.934 -4.688 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.567 4.170 -3.403 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.048 3.727 -2.576 1.00 0.00 H new