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+ 178:sc= 1.21 (180deg=1.19) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -160:sc= 1.25 (180deg=1.02) USER MOD Single : A 26 LYS NZ :NH3+ 158:sc= 0.975 (180deg=0.673) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 6.540 -7.717 2.948 1.00 0.00 N ATOM 11 CA LEU A 2 5.630 -8.287 1.929 1.00 0.00 C ATOM 12 C LEU A 2 5.825 -7.720 0.496 1.00 0.00 C ATOM 13 O LEU A 2 6.203 -6.556 0.326 1.00 0.00 O ATOM 14 CB LEU A 2 4.152 -8.226 2.389 1.00 0.00 C ATOM 15 CG LEU A 2 3.698 -9.339 3.352 1.00 0.00 C ATOM 16 CD1 LEU A 2 4.476 -9.390 4.669 1.00 0.00 C ATOM 17 CD2 LEU A 2 2.225 -9.121 3.697 1.00 0.00 C ATOM 0 HA LEU A 2 5.914 -9.336 1.846 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.982 -7.264 2.872 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.515 -8.256 1.505 1.00 0.00 H new ATOM 0 HG LEU A 2 3.879 -10.279 2.831 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.092 -10.202 5.287 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.532 -9.561 4.461 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.358 -8.444 5.198 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.891 -9.903 4.379 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.103 -8.148 4.173 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.629 -9.156 2.785 1.00 0.00 H new ATOM 29 N PRO A 3 5.553 -8.517 -0.560 1.00 0.00 N ATOM 30 CA PRO A 3 5.544 -8.035 -1.940 1.00 0.00 C ATOM 31 C PRO A 3 4.298 -7.177 -2.205 1.00 0.00 C ATOM 32 O PRO A 3 3.233 -7.412 -1.628 1.00 0.00 O ATOM 33 CB PRO A 3 5.578 -9.297 -2.807 1.00 0.00 C ATOM 34 CG PRO A 3 4.801 -10.305 -1.962 1.00 0.00 C ATOM 35 CD PRO A 3 5.178 -9.927 -0.528 1.00 0.00 C ATOM 0 HA PRO A 3 6.393 -7.389 -2.163 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.109 -9.135 -3.777 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.598 -9.630 -2.998 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.727 -10.227 -2.129 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.086 -11.331 -2.196 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.341 -10.091 0.150 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.004 -10.541 -0.169 1.00 0.00 H new ATOM 43 N ARG A 4 4.407 -6.201 -3.115 1.00 0.00 N ATOM 44 CA ARG A 4 3.368 -5.177 -3.375 1.00 0.00 C ATOM 45 C ARG A 4 1.995 -5.763 -3.731 1.00 0.00 C ATOM 46 O ARG A 4 0.975 -5.228 -3.298 1.00 0.00 O ATOM 47 CB ARG A 4 3.855 -4.212 -4.470 1.00 0.00 C ATOM 48 CG ARG A 4 4.948 -3.279 -3.928 1.00 0.00 C ATOM 49 CD ARG A 4 5.550 -2.394 -5.024 1.00 0.00 C ATOM 50 NE ARG A 4 6.674 -1.600 -4.493 1.00 0.00 N ATOM 51 CZ ARG A 4 6.645 -0.371 -4.007 1.00 0.00 C ATOM 52 NH1 ARG A 4 5.545 0.324 -3.926 1.00 0.00 N ATOM 53 NH2 ARG A 4 7.740 0.189 -3.578 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.231 -6.092 -3.706 1.00 0.00 H new ATOM 0 HA ARG A 4 3.218 -4.635 -2.441 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.242 -4.780 -5.316 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.017 -3.621 -4.840 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.529 -2.649 -3.144 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.738 -3.875 -3.470 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.895 -3.015 -5.851 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.784 -1.729 -5.423 1.00 0.00 H new ATOM 0 HE ARG A 4 7.587 -2.056 -4.502 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.663 -0.078 -4.244 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.566 1.270 -3.544 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.623 -0.321 -3.617 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.715 1.137 -3.203 1.00 0.00 H new ATOM 67 N LYS A 5 1.965 -6.898 -4.440 1.00 0.00 N ATOM 68 CA LYS A 5 0.732 -7.612 -4.836 1.00 0.00 C ATOM 69 C LYS A 5 -0.055 -8.217 -3.661 1.00 0.00 C ATOM 70 O LYS A 5 -1.258 -8.443 -3.793 1.00 0.00 O ATOM 71 CB LYS A 5 1.062 -8.654 -5.923 1.00 0.00 C ATOM 72 CG LYS A 5 1.913 -9.837 -5.421 1.00 0.00 C ATOM 73 CD LYS A 5 2.377 -10.769 -6.552 1.00 0.00 C ATOM 74 CE LYS A 5 1.203 -11.481 -7.240 1.00 0.00 C ATOM 75 NZ LYS A 5 1.674 -12.417 -8.294 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.814 -7.361 -4.765 1.00 0.00 H new ATOM 0 HA LYS A 5 0.052 -6.868 -5.250 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.130 -9.040 -6.336 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.591 -8.159 -6.737 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.786 -9.451 -4.895 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.334 -10.412 -4.699 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.932 -10.191 -7.291 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.064 -11.513 -6.148 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.624 -12.030 -6.497 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.536 -10.741 -7.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.856 -12.880 -8.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.206 -11.889 -9.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.291 -13.138 -7.868 1.00 0.00 H new ATOM 89 N ILE A 6 0.596 -8.439 -2.513 1.00 0.00 N ATOM 90 CA ILE A 6 -0.035 -8.872 -1.252 1.00 0.00 C ATOM 91 C ILE A 6 -0.208 -7.676 -0.305 1.00 0.00 C ATOM 92 O ILE A 6 -1.287 -7.479 0.250 1.00 0.00 O ATOM 93 CB ILE A 6 0.767 -10.016 -0.586 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.954 -11.207 -1.556 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.047 -10.480 0.695 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.789 -12.363 -0.994 1.00 0.00 C ATOM 0 H ILE A 6 1.606 -8.320 -2.429 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.025 -9.268 -1.480 1.00 0.00 H new ATOM 0 HB ILE A 6 1.756 -9.637 -0.328 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.028 -11.588 -1.836 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.427 -10.844 -2.469 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.615 -11.285 1.160 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.034 -9.644 1.390 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.951 -10.839 0.442 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.867 -13.152 -1.742 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.786 -12.002 -0.741 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.308 -12.758 -0.099 1.00 0.00 H new ATOM 108 N LEU A 7 0.824 -6.837 -0.162 1.00 0.00 N ATOM 109 CA LEU A 7 0.839 -5.661 0.720 1.00 0.00 C ATOM 110 C LEU A 7 -0.288 -4.664 0.380 1.00 0.00 C ATOM 111 O LEU A 7 -0.843 -4.032 1.277 1.00 0.00 O ATOM 112 CB LEU A 7 2.261 -5.060 0.637 1.00 0.00 C ATOM 113 CG LEU A 7 2.681 -3.959 1.633 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.198 -2.565 1.231 1.00 0.00 C ATOM 115 CD2 LEU A 7 2.246 -4.245 3.070 1.00 0.00 C ATOM 0 H LEU A 7 1.699 -6.960 -0.672 1.00 0.00 H new ATOM 0 HA LEU A 7 0.628 -5.939 1.753 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.969 -5.882 0.741 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.387 -4.656 -0.368 1.00 0.00 H new ATOM 0 HG LEU A 7 3.770 -3.973 1.593 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.527 -1.838 1.973 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.613 -2.303 0.258 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.109 -2.559 1.175 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.573 -3.432 3.718 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.160 -4.328 3.112 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.694 -5.180 3.407 1.00 0.00 H new ATOM 127 N CYS A 8 -0.721 -4.606 -0.884 1.00 0.00 N ATOM 128 CA CYS A 8 -1.884 -3.831 -1.337 1.00 0.00 C ATOM 129 C CYS A 8 -3.184 -4.170 -0.584 1.00 0.00 C ATOM 130 O CYS A 8 -3.961 -3.265 -0.281 1.00 0.00 O ATOM 131 CB CYS A 8 -2.039 -4.051 -2.847 1.00 0.00 C ATOM 132 SG CYS A 8 -3.497 -3.289 -3.611 1.00 0.00 S ATOM 0 H CYS A 8 -0.260 -5.110 -1.642 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.703 -2.779 -1.116 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.149 -3.666 -3.344 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.072 -5.124 -3.037 1.00 0.00 H new ATOM 137 N ALA A 9 -3.396 -5.433 -0.193 1.00 0.00 N ATOM 138 CA ALA A 9 -4.552 -5.841 0.613 1.00 0.00 C ATOM 139 C ALA A 9 -4.621 -5.076 1.945 1.00 0.00 C ATOM 140 O ALA A 9 -5.694 -4.708 2.420 1.00 0.00 O ATOM 141 CB ALA A 9 -4.432 -7.342 0.903 1.00 0.00 C ATOM 0 H ALA A 9 -2.769 -6.202 -0.428 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.460 -5.616 0.054 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.283 -7.666 1.502 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.419 -7.894 -0.037 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.509 -7.534 1.450 1.00 0.00 H new ATOM 147 N ILE A 10 -3.450 -4.827 2.529 1.00 0.00 N ATOM 148 CA ILE A 10 -3.261 -4.207 3.838 1.00 0.00 C ATOM 149 C ILE A 10 -3.264 -2.685 3.677 1.00 0.00 C ATOM 150 O ILE A 10 -3.967 -1.994 4.410 1.00 0.00 O ATOM 151 CB ILE A 10 -1.961 -4.750 4.475 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.965 -6.302 4.481 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.791 -4.180 5.895 1.00 0.00 C ATOM 154 CD1 ILE A 10 -0.640 -6.947 4.884 1.00 0.00 C ATOM 0 H ILE A 10 -2.565 -5.064 2.080 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.077 -4.459 4.516 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.109 -4.426 3.877 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.742 -6.646 5.163 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.236 -6.654 3.486 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.873 -4.568 6.335 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.739 -3.092 5.847 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.641 -4.475 6.510 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.741 -8.032 4.859 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.141 -6.639 4.189 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.373 -6.631 5.893 1.00 0.00 H new ATOM 166 N ALA A 11 -2.567 -2.169 2.661 1.00 0.00 N ATOM 167 CA ALA A 11 -2.530 -0.751 2.303 1.00 0.00 C ATOM 168 C ALA A 11 -3.943 -0.165 2.148 1.00 0.00 C ATOM 169 O ALA A 11 -4.283 0.849 2.758 1.00 0.00 O ATOM 170 CB ALA A 11 -1.741 -0.619 0.991 1.00 0.00 C ATOM 0 H ALA A 11 -1.995 -2.747 2.046 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.046 -0.187 3.100 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.696 0.430 0.697 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.730 -0.999 1.135 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.237 -1.194 0.209 1.00 0.00 H new ATOM 176 N LYS A 12 -4.772 -0.855 1.362 1.00 0.00 N ATOM 177 CA LYS A 12 -6.156 -0.507 1.025 1.00 0.00 C ATOM 178 C LYS A 12 -7.153 -0.670 2.179 1.00 0.00 C ATOM 179 O LYS A 12 -8.099 0.114 2.266 1.00 0.00 O ATOM 180 CB LYS A 12 -6.501 -1.352 -0.209 1.00 0.00 C ATOM 181 CG LYS A 12 -7.654 -0.812 -1.065 1.00 0.00 C ATOM 182 CD LYS A 12 -7.312 -0.939 -2.559 1.00 0.00 C ATOM 183 CE LYS A 12 -7.077 -2.396 -2.985 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.017 -2.517 -4.464 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.478 -1.724 0.916 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.238 0.559 0.812 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.612 -1.434 -0.834 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.754 -2.360 0.119 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.568 -1.363 -0.846 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.844 0.232 -0.815 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.123 -0.517 -3.152 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.420 -0.352 -2.776 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.147 -2.760 -2.549 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.878 -3.025 -2.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.824 -3.505 -4.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.927 -2.223 -4.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.259 -1.908 -4.832 1.00 0.00 H new ATOM 198 N LYS A 13 -6.923 -1.617 3.101 1.00 0.00 N ATOM 199 CA LYS A 13 -7.725 -1.776 4.335 1.00 0.00 C ATOM 200 C LYS A 13 -7.365 -0.770 5.438 1.00 0.00 C ATOM 201 O LYS A 13 -8.260 -0.297 6.139 1.00 0.00 O ATOM 202 CB LYS A 13 -7.620 -3.223 4.850 1.00 0.00 C ATOM 203 CG LYS A 13 -8.466 -4.183 3.999 1.00 0.00 C ATOM 204 CD LYS A 13 -8.302 -5.633 4.472 1.00 0.00 C ATOM 205 CE LYS A 13 -9.130 -6.570 3.583 1.00 0.00 C ATOM 206 NZ LYS A 13 -9.023 -7.984 4.028 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.171 -2.301 3.016 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.759 -1.559 4.067 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.578 -3.542 4.834 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.951 -3.267 5.888 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.516 -3.895 4.056 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.170 -4.103 2.953 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.251 -5.919 4.437 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.623 -5.725 5.510 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.175 -6.260 3.601 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.791 -6.486 2.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.595 -8.588 3.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.029 -8.287 3.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.370 -8.068 5.005 1.00 0.00 H new ATOM 220 N LYS A 14 -6.079 -0.425 5.592 1.00 0.00 N ATOM 221 CA LYS A 14 -5.569 0.503 6.629 1.00 0.00 C ATOM 222 C LYS A 14 -5.567 1.980 6.206 1.00 0.00 C ATOM 223 O LYS A 14 -5.390 2.852 7.057 1.00 0.00 O ATOM 224 CB LYS A 14 -4.168 0.054 7.103 1.00 0.00 C ATOM 225 CG LYS A 14 -4.171 -1.040 8.188 1.00 0.00 C ATOM 226 CD LYS A 14 -4.849 -2.363 7.794 1.00 0.00 C ATOM 227 CE LYS A 14 -4.629 -3.470 8.838 1.00 0.00 C ATOM 228 NZ LYS A 14 -5.326 -3.192 10.123 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.342 -0.788 4.988 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.271 0.447 7.461 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.608 -0.310 6.242 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.634 0.924 7.486 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.139 -1.251 8.469 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.669 -0.647 9.074 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.918 -2.196 7.666 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.461 -2.694 6.831 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.982 -4.419 8.435 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.561 -3.581 9.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.145 -3.968 10.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.972 -2.300 10.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.349 -3.113 9.953 1.00 0.00 H new ATOM 242 N GLY A 15 -5.746 2.277 4.916 1.00 0.00 N ATOM 243 CA GLY A 15 -5.570 3.629 4.366 1.00 0.00 C ATOM 244 C GLY A 15 -4.097 4.064 4.342 1.00 0.00 C ATOM 245 O GLY A 15 -3.788 5.239 4.556 1.00 0.00 O ATOM 0 H GLY A 15 -6.018 1.585 4.218 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.972 3.662 3.353 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.146 4.338 4.961 1.00 0.00 H new ATOM 249 N LYS A 16 -3.186 3.104 4.115 1.00 0.00 N ATOM 250 CA LYS A 16 -1.717 3.278 4.086 1.00 0.00 C ATOM 251 C LYS A 16 -1.171 3.273 2.648 1.00 0.00 C ATOM 252 O LYS A 16 0.020 3.448 2.407 1.00 0.00 O ATOM 253 CB LYS A 16 -1.090 2.224 5.023 1.00 0.00 C ATOM 254 CG LYS A 16 0.384 2.503 5.370 1.00 0.00 C ATOM 255 CD LYS A 16 0.912 1.619 6.511 1.00 0.00 C ATOM 256 CE LYS A 16 0.929 0.129 6.143 1.00 0.00 C ATOM 257 NZ LYS A 16 1.524 -0.692 7.232 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.462 2.138 3.938 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.434 4.261 4.463 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.669 2.180 5.945 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.164 1.243 4.553 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.996 2.345 4.482 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.493 3.551 5.650 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.921 1.936 6.774 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.291 1.764 7.395 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.088 -0.210 5.944 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.498 -0.014 5.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.521 -1.694 6.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.502 -0.384 7.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.965 -0.573 8.101 1.00 0.00 H new ATOM 271 N CYS A 17 -2.068 3.105 1.680 1.00 0.00 N ATOM 272 CA CYS A 17 -1.835 3.259 0.253 1.00 0.00 C ATOM 273 C CYS A 17 -1.724 4.750 -0.124 1.00 0.00 C ATOM 274 O CYS A 17 -2.725 5.453 -0.277 1.00 0.00 O ATOM 275 CB CYS A 17 -2.971 2.537 -0.478 1.00 0.00 C ATOM 276 SG CYS A 17 -4.664 2.842 0.083 1.00 0.00 S ATOM 0 H CYS A 17 -3.032 2.843 1.886 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.886 2.813 -0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.914 2.806 -1.533 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.784 1.465 -0.411 1.00 0.00 H new ATOM 281 N LYS A 18 -0.485 5.232 -0.252 1.00 0.00 N ATOM 282 CA LYS A 18 -0.130 6.631 -0.563 1.00 0.00 C ATOM 283 C LYS A 18 1.154 6.725 -1.393 1.00 0.00 C ATOM 284 O LYS A 18 1.884 5.741 -1.523 1.00 0.00 O ATOM 285 CB LYS A 18 -0.056 7.456 0.740 1.00 0.00 C ATOM 286 CG LYS A 18 1.007 6.958 1.739 1.00 0.00 C ATOM 287 CD LYS A 18 1.021 7.753 3.054 1.00 0.00 C ATOM 288 CE LYS A 18 1.458 9.211 2.853 1.00 0.00 C ATOM 289 NZ LYS A 18 1.528 9.943 4.147 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.337 4.638 -0.138 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.915 7.059 -1.186 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.156 8.495 0.488 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.032 7.438 1.225 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.824 5.906 1.960 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.991 7.020 1.274 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.026 7.733 3.498 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.695 7.269 3.761 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.433 9.236 2.367 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.757 9.714 2.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.826 10.924 3.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.591 9.940 4.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.216 9.477 4.773 1.00 0.00 H new ATOM 303 N GLY A 19 1.409 7.890 -1.991 1.00 0.00 N ATOM 304 CA GLY A 19 2.531 8.093 -2.917 1.00 0.00 C ATOM 305 C GLY A 19 2.480 7.102 -4.095 1.00 0.00 C ATOM 306 O GLY A 19 1.400 6.914 -4.669 1.00 0.00 O ATOM 0 H GLY A 19 0.842 8.725 -1.848 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.509 9.114 -3.298 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.472 7.974 -2.381 1.00 0.00 H new ATOM 310 N PRO A 20 3.588 6.422 -4.452 1.00 0.00 N ATOM 311 CA PRO A 20 3.593 5.448 -5.545 1.00 0.00 C ATOM 312 C PRO A 20 2.728 4.211 -5.253 1.00 0.00 C ATOM 313 O PRO A 20 2.140 3.654 -6.179 1.00 0.00 O ATOM 314 CB PRO A 20 5.067 5.086 -5.758 1.00 0.00 C ATOM 315 CG PRO A 20 5.692 5.303 -4.381 1.00 0.00 C ATOM 316 CD PRO A 20 4.907 6.492 -3.831 1.00 0.00 C ATOM 0 HA PRO A 20 3.147 5.872 -6.445 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.182 4.055 -6.093 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.531 5.720 -6.513 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.588 4.422 -3.747 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.758 5.521 -4.451 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.831 6.441 -2.745 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.403 7.432 -4.072 1.00 0.00 H new ATOM 324 N LEU A 21 2.569 3.796 -3.988 1.00 0.00 N ATOM 325 CA LEU A 21 1.754 2.623 -3.637 1.00 0.00 C ATOM 326 C LEU A 21 0.264 2.831 -3.955 1.00 0.00 C ATOM 327 O LEU A 21 -0.413 1.882 -4.336 1.00 0.00 O ATOM 328 CB LEU A 21 1.974 2.265 -2.157 1.00 0.00 C ATOM 329 CG LEU A 21 1.255 0.984 -1.684 1.00 0.00 C ATOM 330 CD1 LEU A 21 1.693 -0.275 -2.435 1.00 0.00 C ATOM 331 CD2 LEU A 21 1.549 0.769 -0.203 1.00 0.00 C ATOM 0 H LEU A 21 2.997 4.259 -3.186 1.00 0.00 H new ATOM 0 HA LEU A 21 2.079 1.786 -4.255 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.044 2.150 -1.981 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.638 3.100 -1.543 1.00 0.00 H new ATOM 0 HG LEU A 21 0.193 1.134 -1.879 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.147 -1.136 -2.051 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.482 -0.157 -3.498 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.762 -0.430 -2.292 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.045 -0.134 0.141 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.624 0.663 -0.057 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.189 1.625 0.368 1.00 0.00 H new ATOM 343 N LYS A 22 -0.237 4.070 -3.881 1.00 0.00 N ATOM 344 CA LYS A 22 -1.605 4.435 -4.301 1.00 0.00 C ATOM 345 C LYS A 22 -1.852 4.106 -5.780 1.00 0.00 C ATOM 346 O LYS A 22 -2.901 3.564 -6.124 1.00 0.00 O ATOM 347 CB LYS A 22 -1.834 5.935 -4.038 1.00 0.00 C ATOM 348 CG LYS A 22 -3.315 6.237 -3.767 1.00 0.00 C ATOM 349 CD LYS A 22 -3.613 7.744 -3.722 1.00 0.00 C ATOM 350 CE LYS A 22 -3.835 8.330 -5.124 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.215 8.072 -5.615 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.299 4.861 -3.524 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.313 3.847 -3.717 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.234 6.252 -3.185 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.495 6.513 -4.898 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.924 5.773 -4.543 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.607 5.784 -2.819 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.499 7.920 -3.111 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.785 8.263 -3.239 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.651 9.404 -5.103 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.115 7.897 -5.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.238 8.165 -6.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.504 7.110 -5.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.869 8.761 -5.191 1.00 0.00 H new ATOM 365 N LEU A 23 -0.854 4.371 -6.625 1.00 0.00 N ATOM 366 CA LEU A 23 -0.845 4.075 -8.067 1.00 0.00 C ATOM 367 C LEU A 23 -0.593 2.585 -8.372 1.00 0.00 C ATOM 368 O LEU A 23 -1.144 2.048 -9.332 1.00 0.00 O ATOM 369 CB LEU A 23 0.173 5.029 -8.731 1.00 0.00 C ATOM 370 CG LEU A 23 0.272 4.927 -10.269 1.00 0.00 C ATOM 371 CD1 LEU A 23 0.660 6.285 -10.858 1.00 0.00 C ATOM 372 CD2 LEU A 23 1.339 3.928 -10.727 1.00 0.00 C ATOM 0 H LEU A 23 0.009 4.817 -6.314 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.832 4.254 -8.493 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.090 6.054 -8.468 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.158 4.834 -8.307 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.707 4.594 -10.614 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.728 6.205 -11.943 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.096 7.025 -10.595 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.625 6.594 -10.456 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.365 3.897 -11.816 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.313 4.238 -10.350 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.099 2.937 -10.342 1.00 0.00 H new ATOM 384 N VAL A 24 0.173 1.878 -7.537 1.00 0.00 N ATOM 385 CA VAL A 24 0.361 0.415 -7.642 1.00 0.00 C ATOM 386 C VAL A 24 -0.905 -0.352 -7.232 1.00 0.00 C ATOM 387 O VAL A 24 -1.250 -1.351 -7.861 1.00 0.00 O ATOM 388 CB VAL A 24 1.574 -0.029 -6.795 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.752 -1.551 -6.722 1.00 0.00 C ATOM 390 CG2 VAL A 24 2.873 0.548 -7.367 1.00 0.00 C ATOM 0 H VAL A 24 0.686 2.300 -6.763 1.00 0.00 H new ATOM 0 HA VAL A 24 0.557 0.176 -8.687 1.00 0.00 H new ATOM 0 HB VAL A 24 1.369 0.347 -5.793 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.623 -1.787 -6.111 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.864 -2.000 -6.277 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.895 -1.949 -7.727 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.715 0.223 -6.756 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.009 0.195 -8.389 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.820 1.637 -7.363 1.00 0.00 H new ATOM 400 N CYS A 25 -1.622 0.131 -6.216 1.00 0.00 N ATOM 401 CA CYS A 25 -2.698 -0.594 -5.529 1.00 0.00 C ATOM 402 C CYS A 25 -4.114 -0.130 -5.924 1.00 0.00 C ATOM 403 O CYS A 25 -5.093 -0.826 -5.649 1.00 0.00 O ATOM 404 CB CYS A 25 -2.438 -0.445 -4.025 1.00 0.00 C ATOM 405 SG CYS A 25 -3.527 -1.370 -2.916 1.00 0.00 S ATOM 0 H CYS A 25 -1.467 1.065 -5.836 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.679 -1.641 -5.830 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.411 -0.750 -3.826 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.512 0.612 -3.770 1.00 0.00 H new ATOM 410 N LYS A 26 -4.223 1.027 -6.589 1.00 0.00 N ATOM 411 CA LYS A 26 -5.480 1.703 -6.961 1.00 0.00 C ATOM 412 C LYS A 26 -6.365 2.007 -5.745 1.00 0.00 C ATOM 413 O LYS A 26 -7.448 1.447 -5.557 1.00 0.00 O ATOM 414 CB LYS A 26 -6.178 0.978 -8.131 1.00 0.00 C ATOM 415 CG LYS A 26 -5.704 1.501 -9.495 1.00 0.00 C ATOM 416 CD LYS A 26 -4.230 1.312 -9.859 1.00 0.00 C ATOM 417 CE LYS A 26 -3.783 -0.153 -9.863 1.00 0.00 C ATOM 418 NZ LYS A 26 -2.422 -0.280 -10.442 1.00 0.00 N1+ ATOM 0 H LYS A 26 -3.400 1.545 -6.899 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.240 2.693 -7.350 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.981 -0.092 -8.064 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.257 1.109 -8.047 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.304 1.017 -10.266 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.926 2.567 -9.540 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.050 1.741 -10.845 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.615 1.869 -9.152 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.790 -0.544 -8.846 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.487 -0.753 -10.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.986 -1.165 -10.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.486 -0.290 -11.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.839 0.526 -10.139 1.00 0.00 H new ATOM 432 N CYS A 27 -5.855 2.926 -4.924 1.00 0.00 N ATOM 433 CA CYS A 27 -6.561 3.603 -3.828 1.00 0.00 C ATOM 434 C CYS A 27 -7.076 4.998 -4.250 1.00 0.00 C ATOM 435 O CYS A 27 -8.109 5.444 -3.701 1.00 0.00 O ATOM 436 CB CYS A 27 -5.628 3.650 -2.611 1.00 0.00 C ATOM 437 SG CYS A 27 -5.735 2.216 -1.525 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.449 5.644 -5.122 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.887 3.237 -5.008 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.457 3.043 -3.560 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.600 3.748 -2.961 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.854 4.545 -2.032 1.00 0.00 H new