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+ -172:sc= 1.07 (180deg=1.02) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0116) 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+ -156:sc= 1.3 (180deg=1.17) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 7.281 -7.768 2.626 1.00 0.00 N ATOM 11 CA LEU A 2 6.107 -8.131 1.817 1.00 0.00 C ATOM 12 C LEU A 2 6.205 -7.539 0.391 1.00 0.00 C ATOM 13 O LEU A 2 6.578 -6.367 0.252 1.00 0.00 O ATOM 14 CB LEU A 2 4.817 -7.634 2.506 1.00 0.00 C ATOM 15 CG LEU A 2 4.267 -8.517 3.643 1.00 0.00 C ATOM 16 CD1 LEU A 2 5.245 -8.757 4.794 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.023 -7.853 4.230 1.00 0.00 C ATOM 0 HA LEU A 2 6.077 -9.217 1.732 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.005 -6.638 2.907 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.042 -7.531 1.747 1.00 0.00 H new ATOM 0 HG LEU A 2 4.060 -9.486 3.188 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.773 -9.388 5.547 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.139 -9.252 4.415 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.521 -7.802 5.242 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.627 -8.471 5.036 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.286 -6.870 4.622 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.268 -7.743 3.452 1.00 0.00 H new ATOM 29 N PRO A 3 5.838 -8.288 -0.669 1.00 0.00 N ATOM 30 CA PRO A 3 5.743 -7.753 -2.026 1.00 0.00 C ATOM 31 C PRO A 3 4.483 -6.886 -2.190 1.00 0.00 C ATOM 32 O PRO A 3 3.485 -7.078 -1.489 1.00 0.00 O ATOM 33 CB PRO A 3 5.727 -8.984 -2.937 1.00 0.00 C ATOM 34 CG PRO A 3 4.972 -10.002 -2.087 1.00 0.00 C ATOM 35 CD PRO A 3 5.431 -9.689 -0.662 1.00 0.00 C ATOM 0 HA PRO A 3 6.575 -7.093 -2.273 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.220 -8.786 -3.881 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.734 -9.323 -3.181 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.893 -9.892 -2.194 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.219 -11.025 -2.372 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.626 -9.858 0.053 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.259 -10.334 -0.368 1.00 0.00 H new ATOM 43 N ARG A 4 4.500 -5.959 -3.155 1.00 0.00 N ATOM 44 CA ARG A 4 3.449 -4.937 -3.367 1.00 0.00 C ATOM 45 C ARG A 4 2.035 -5.517 -3.514 1.00 0.00 C ATOM 46 O ARG A 4 1.086 -4.941 -2.982 1.00 0.00 O ATOM 47 CB ARG A 4 3.819 -4.081 -4.594 1.00 0.00 C ATOM 48 CG ARG A 4 4.984 -3.121 -4.297 1.00 0.00 C ATOM 49 CD ARG A 4 5.538 -2.454 -5.561 1.00 0.00 C ATOM 50 NE ARG A 4 6.598 -1.480 -5.234 1.00 0.00 N ATOM 51 CZ ARG A 4 7.215 -0.670 -6.077 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.950 -0.662 -7.353 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 8.120 0.162 -5.648 1.00 0.00 N ATOM 0 H ARG A 4 5.261 -5.891 -3.831 1.00 0.00 H new ATOM 0 HA ARG A 4 3.415 -4.322 -2.468 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.090 -4.734 -5.423 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.948 -3.507 -4.912 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.647 -2.351 -3.603 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.784 -3.670 -3.800 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.936 -3.216 -6.232 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.730 -1.951 -6.093 1.00 0.00 H new ATOM 0 HE ARG A 4 6.884 -1.426 -4.256 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.246 -1.295 -7.732 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.447 -0.022 -7.973 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.357 0.191 -4.656 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.592 0.784 -6.304 1.00 0.00 H new ATOM 67 N LYS A 5 1.889 -6.671 -4.175 1.00 0.00 N ATOM 68 CA LYS A 5 0.586 -7.325 -4.421 1.00 0.00 C ATOM 69 C LYS A 5 -0.040 -7.987 -3.182 1.00 0.00 C ATOM 70 O LYS A 5 -1.264 -7.993 -3.063 1.00 0.00 O ATOM 71 CB LYS A 5 0.685 -8.253 -5.647 1.00 0.00 C ATOM 72 CG LYS A 5 1.609 -9.472 -5.476 1.00 0.00 C ATOM 73 CD LYS A 5 1.787 -10.202 -6.817 1.00 0.00 C ATOM 74 CE LYS A 5 2.710 -11.426 -6.715 1.00 0.00 C ATOM 75 NZ LYS A 5 2.053 -12.584 -6.049 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.679 -7.188 -4.561 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.131 -6.539 -4.656 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.315 -8.608 -5.895 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.036 -7.668 -6.497 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.580 -9.150 -5.098 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.189 -10.154 -4.737 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.811 -10.519 -7.184 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.194 -9.507 -7.552 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.030 -11.720 -7.715 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.608 -11.154 -6.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.718 -13.383 -6.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.771 -12.316 -5.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.211 -12.864 -6.591 1.00 0.00 H new ATOM 89 N ILE A 6 0.769 -8.460 -2.224 1.00 0.00 N ATOM 90 CA ILE A 6 0.309 -8.857 -0.879 1.00 0.00 C ATOM 91 C ILE A 6 0.076 -7.608 -0.017 1.00 0.00 C ATOM 92 O ILE A 6 -0.974 -7.475 0.611 1.00 0.00 O ATOM 93 CB ILE A 6 1.322 -9.834 -0.228 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.169 -11.286 -0.731 1.00 0.00 C ATOM 95 CG2 ILE A 6 1.184 -9.898 1.307 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.286 -11.528 -2.236 1.00 0.00 C ATOM 0 H ILE A 6 1.773 -8.580 -2.359 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.641 -9.385 -0.961 1.00 0.00 H new ATOM 0 HB ILE A 6 2.292 -9.429 -0.516 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.923 -11.896 -0.233 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.196 -11.654 -0.406 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.917 -10.597 1.709 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.356 -8.908 1.729 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.181 -10.234 1.568 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.158 -12.590 -2.445 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.515 -10.960 -2.757 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.269 -11.206 -2.581 1.00 0.00 H new ATOM 108 N LEU A 7 1.027 -6.666 -0.015 1.00 0.00 N ATOM 109 CA LEU A 7 0.994 -5.462 0.823 1.00 0.00 C ATOM 110 C LEU A 7 -0.224 -4.568 0.532 1.00 0.00 C ATOM 111 O LEU A 7 -0.745 -3.929 1.445 1.00 0.00 O ATOM 112 CB LEU A 7 2.329 -4.717 0.629 1.00 0.00 C ATOM 113 CG LEU A 7 2.524 -3.468 1.508 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.461 -3.783 3.004 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.893 -2.854 1.210 1.00 0.00 C ATOM 0 H LEU A 7 1.856 -6.721 -0.607 1.00 0.00 H new ATOM 0 HA LEU A 7 0.879 -5.750 1.868 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.145 -5.411 0.829 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.411 -4.421 -0.417 1.00 0.00 H new ATOM 0 HG LEU A 7 1.712 -2.780 1.271 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.605 -2.866 3.575 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.488 -4.212 3.245 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.245 -4.496 3.259 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.037 -1.969 1.829 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.674 -3.582 1.430 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.945 -2.573 0.158 1.00 0.00 H new ATOM 127 N CYS A 8 -0.739 -4.576 -0.702 1.00 0.00 N ATOM 128 CA CYS A 8 -1.947 -3.846 -1.085 1.00 0.00 C ATOM 129 C CYS A 8 -3.194 -4.247 -0.277 1.00 0.00 C ATOM 130 O CYS A 8 -4.020 -3.388 0.030 1.00 0.00 O ATOM 131 CB CYS A 8 -2.186 -4.020 -2.586 1.00 0.00 C ATOM 132 SG CYS A 8 -3.592 -3.043 -3.173 1.00 0.00 S ATOM 0 H CYS A 8 -0.321 -5.098 -1.472 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.778 -2.795 -0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.289 -3.726 -3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.361 -5.073 -2.804 1.00 0.00 H new ATOM 137 N ALA A 9 -3.307 -5.510 0.150 1.00 0.00 N ATOM 138 CA ALA A 9 -4.402 -5.959 1.015 1.00 0.00 C ATOM 139 C ALA A 9 -4.457 -5.160 2.327 1.00 0.00 C ATOM 140 O ALA A 9 -5.526 -4.808 2.824 1.00 0.00 O ATOM 141 CB ALA A 9 -4.178 -7.444 1.332 1.00 0.00 C ATOM 0 H ALA A 9 -2.644 -6.246 -0.094 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.348 -5.803 0.496 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.981 -7.804 1.976 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.172 -8.017 0.405 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.222 -7.567 1.841 1.00 0.00 H new ATOM 147 N ILE A 10 -3.279 -4.846 2.863 1.00 0.00 N ATOM 148 CA ILE A 10 -3.068 -4.175 4.146 1.00 0.00 C ATOM 149 C ILE A 10 -3.173 -2.657 3.944 1.00 0.00 C ATOM 150 O ILE A 10 -3.884 -1.978 4.685 1.00 0.00 O ATOM 151 CB ILE A 10 -1.707 -4.631 4.724 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.611 -6.182 4.750 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.497 -4.047 6.132 1.00 0.00 C ATOM 154 CD1 ILE A 10 -0.239 -6.733 5.125 1.00 0.00 C ATOM 0 H ILE A 10 -2.401 -5.063 2.391 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.833 -4.445 4.874 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.916 -4.255 4.076 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.346 -6.565 5.457 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.884 -6.565 3.767 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.535 -4.378 6.523 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.513 -2.958 6.080 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.294 -4.391 6.791 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.270 -7.823 5.116 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.502 -6.385 4.405 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.033 -6.386 6.122 1.00 0.00 H new ATOM 166 N ALA A 11 -2.559 -2.150 2.867 1.00 0.00 N ATOM 167 CA ALA A 11 -2.631 -0.762 2.404 1.00 0.00 C ATOM 168 C ALA A 11 -4.070 -0.234 2.348 1.00 0.00 C ATOM 169 O ALA A 11 -4.396 0.832 2.869 1.00 0.00 O ATOM 170 CB ALA A 11 -2.026 -0.719 0.986 1.00 0.00 C ATOM 0 H ALA A 11 -1.970 -2.727 2.267 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.086 -0.131 3.106 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.062 0.302 0.606 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.990 -1.057 1.022 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.598 -1.372 0.327 1.00 0.00 H new ATOM 176 N LYS A 12 -4.928 -1.011 1.693 1.00 0.00 N ATOM 177 CA LYS A 12 -6.259 -0.625 1.229 1.00 0.00 C ATOM 178 C LYS A 12 -7.347 -0.847 2.281 1.00 0.00 C ATOM 179 O LYS A 12 -8.315 -0.086 2.333 1.00 0.00 O ATOM 180 CB LYS A 12 -6.447 -1.451 -0.039 1.00 0.00 C ATOM 181 CG LYS A 12 -7.680 -1.148 -0.882 1.00 0.00 C ATOM 182 CD LYS A 12 -7.492 -1.875 -2.221 1.00 0.00 C ATOM 183 CE LYS A 12 -6.622 -1.060 -3.182 1.00 0.00 C ATOM 184 NZ LYS A 12 -6.700 -1.595 -4.567 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.703 -1.978 1.459 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.345 0.444 1.034 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.566 -1.316 -0.666 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.479 -2.503 0.243 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.585 -1.490 -0.380 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.788 -0.074 -1.037 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.032 -2.848 -2.047 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.465 -2.060 -2.676 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.944 -0.019 -3.173 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.587 -1.076 -2.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.001 -1.111 -5.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.500 -2.616 -4.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.654 -1.433 -4.949 1.00 0.00 H new ATOM 198 N LYS A 13 -7.154 -1.836 3.162 1.00 0.00 N ATOM 199 CA LYS A 13 -8.040 -2.101 4.316 1.00 0.00 C ATOM 200 C LYS A 13 -7.791 -1.163 5.506 1.00 0.00 C ATOM 201 O LYS A 13 -8.754 -0.786 6.175 1.00 0.00 O ATOM 202 CB LYS A 13 -7.956 -3.579 4.737 1.00 0.00 C ATOM 203 CG LYS A 13 -8.622 -4.501 3.698 1.00 0.00 C ATOM 204 CD LYS A 13 -8.510 -5.992 4.049 1.00 0.00 C ATOM 205 CE LYS A 13 -9.304 -6.355 5.312 1.00 0.00 C ATOM 206 NZ LYS A 13 -9.254 -7.815 5.588 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.370 -2.486 3.098 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.056 -1.889 3.982 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.911 -3.864 4.861 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.440 -3.711 5.705 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.675 -4.234 3.608 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.165 -4.329 2.724 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.872 -6.588 3.211 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.461 -6.251 4.195 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.902 -5.809 6.165 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.341 -6.042 5.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.800 -8.025 6.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.661 -8.334 4.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.266 -8.109 5.726 1.00 0.00 H new ATOM 220 N LYS A 14 -6.536 -0.757 5.763 1.00 0.00 N ATOM 221 CA LYS A 14 -6.178 0.167 6.865 1.00 0.00 C ATOM 222 C LYS A 14 -6.156 1.652 6.459 1.00 0.00 C ATOM 223 O LYS A 14 -6.135 2.519 7.332 1.00 0.00 O ATOM 224 CB LYS A 14 -4.866 -0.270 7.553 1.00 0.00 C ATOM 225 CG LYS A 14 -5.002 -1.477 8.500 1.00 0.00 C ATOM 226 CD LYS A 14 -5.053 -2.850 7.809 1.00 0.00 C ATOM 227 CE LYS A 14 -5.236 -4.007 8.806 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.086 -4.163 9.738 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.733 -1.060 5.212 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.985 0.092 7.594 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.132 -0.511 6.784 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.470 0.574 8.118 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.163 -1.469 9.195 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.908 -1.353 9.093 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.873 -2.861 7.091 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.133 -3.003 7.245 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.145 -3.840 9.385 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.377 -4.936 8.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.253 -4.978 10.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.215 -4.318 9.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.986 -3.302 10.313 1.00 0.00 H new ATOM 242 N GLY A 15 -6.172 1.962 5.159 1.00 0.00 N ATOM 243 CA GLY A 15 -6.180 3.340 4.636 1.00 0.00 C ATOM 244 C GLY A 15 -4.778 3.954 4.552 1.00 0.00 C ATOM 245 O GLY A 15 -4.605 5.170 4.637 1.00 0.00 O ATOM 0 H GLY A 15 -6.180 1.254 4.425 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.633 3.344 3.645 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.806 3.962 5.275 1.00 0.00 H new ATOM 249 N LYS A 16 -3.769 3.085 4.434 1.00 0.00 N ATOM 250 CA LYS A 16 -2.327 3.348 4.452 1.00 0.00 C ATOM 251 C LYS A 16 -1.693 3.354 3.048 1.00 0.00 C ATOM 252 O LYS A 16 -0.469 3.380 2.927 1.00 0.00 O ATOM 253 CB LYS A 16 -1.694 2.278 5.360 1.00 0.00 C ATOM 254 CG LYS A 16 -2.170 2.234 6.825 1.00 0.00 C ATOM 255 CD LYS A 16 -1.887 3.490 7.666 1.00 0.00 C ATOM 256 CE LYS A 16 -3.012 4.531 7.569 1.00 0.00 C ATOM 257 NZ LYS A 16 -2.779 5.676 8.490 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.958 2.090 4.313 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.142 4.351 4.837 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.881 1.301 4.914 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.614 2.428 5.359 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.245 2.052 6.831 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.699 1.381 7.313 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.752 3.202 8.709 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.951 3.940 7.336 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.083 4.896 6.544 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.966 4.060 7.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.558 6.359 8.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.736 5.330 9.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.881 6.140 8.247 1.00 0.00 H new ATOM 271 N CYS A 17 -2.500 3.303 1.986 1.00 0.00 N ATOM 272 CA CYS A 17 -2.038 3.235 0.599 1.00 0.00 C ATOM 273 C CYS A 17 -1.603 4.618 0.083 1.00 0.00 C ATOM 274 O CYS A 17 -2.428 5.516 -0.108 1.00 0.00 O ATOM 275 CB CYS A 17 -3.142 2.615 -0.262 1.00 0.00 C ATOM 276 SG CYS A 17 -2.569 2.052 -1.879 1.00 0.00 S ATOM 0 H CYS A 17 -3.517 3.308 2.069 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.153 2.601 0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.578 1.772 0.273 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.936 3.348 -0.403 1.00 0.00 H new ATOM 281 N LYS A 18 -0.294 4.784 -0.128 1.00 0.00 N ATOM 282 CA LYS A 18 0.368 6.030 -0.566 1.00 0.00 C ATOM 283 C LYS A 18 1.692 5.740 -1.282 1.00 0.00 C ATOM 284 O LYS A 18 2.130 4.588 -1.341 1.00 0.00 O ATOM 285 CB LYS A 18 0.552 6.977 0.642 1.00 0.00 C ATOM 286 CG LYS A 18 1.362 6.367 1.801 1.00 0.00 C ATOM 287 CD LYS A 18 1.733 7.395 2.882 1.00 0.00 C ATOM 288 CE LYS A 18 0.500 7.991 3.576 1.00 0.00 C ATOM 289 NZ LYS A 18 0.888 8.960 4.635 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.370 4.021 0.006 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.270 6.531 -1.294 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.049 7.887 0.305 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.430 7.270 1.014 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.785 5.562 2.256 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.274 5.921 1.404 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.371 6.919 3.627 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.315 8.198 2.430 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.129 8.489 2.838 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.095 7.190 4.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.032 9.344 5.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.468 8.478 5.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.435 9.736 4.212 1.00 0.00 H new ATOM 303 N GLY A 19 2.316 6.774 -1.850 1.00 0.00 N ATOM 304 CA GLY A 19 3.553 6.640 -2.628 1.00 0.00 C ATOM 305 C GLY A 19 3.360 5.717 -3.843 1.00 0.00 C ATOM 306 O GLY A 19 2.298 5.771 -4.477 1.00 0.00 O ATOM 0 H GLY A 19 1.977 7.734 -1.784 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.880 7.624 -2.966 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.343 6.243 -1.991 1.00 0.00 H new ATOM 310 N PRO A 20 4.330 4.836 -4.162 1.00 0.00 N ATOM 311 CA PRO A 20 4.201 3.872 -5.255 1.00 0.00 C ATOM 312 C PRO A 20 2.972 2.963 -5.133 1.00 0.00 C ATOM 313 O PRO A 20 2.313 2.707 -6.135 1.00 0.00 O ATOM 314 CB PRO A 20 5.502 3.058 -5.244 1.00 0.00 C ATOM 315 CG PRO A 20 6.511 4.022 -4.621 1.00 0.00 C ATOM 316 CD PRO A 20 5.665 4.762 -3.586 1.00 0.00 C ATOM 0 HA PRO A 20 4.049 4.397 -6.198 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.401 2.145 -4.657 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.798 2.759 -6.249 1.00 0.00 H new ATOM 0 HG2 PRO A 20 7.346 3.494 -4.160 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.933 4.702 -5.361 1.00 0.00 H new ATOM 0 HD2 PRO A 20 5.654 4.230 -2.635 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.065 5.757 -3.390 1.00 0.00 H new ATOM 324 N LEU A 21 2.607 2.516 -3.923 1.00 0.00 N ATOM 325 CA LEU A 21 1.527 1.536 -3.705 1.00 0.00 C ATOM 326 C LEU A 21 0.176 2.019 -4.271 1.00 0.00 C ATOM 327 O LEU A 21 -0.552 1.258 -4.912 1.00 0.00 O ATOM 328 CB LEU A 21 1.425 1.232 -2.190 1.00 0.00 C ATOM 329 CG LEU A 21 1.143 -0.234 -1.799 1.00 0.00 C ATOM 330 CD1 LEU A 21 -0.030 -0.872 -2.538 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.367 -1.116 -2.036 1.00 0.00 C ATOM 0 H LEU A 21 3.055 2.825 -3.060 1.00 0.00 H new ATOM 0 HA LEU A 21 1.772 0.622 -4.247 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.358 1.538 -1.717 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.636 1.855 -1.769 1.00 0.00 H new ATOM 0 HG LEU A 21 0.887 -0.180 -0.741 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.156 -1.901 -2.201 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.940 -0.309 -2.331 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.167 -0.863 -3.610 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.136 -2.143 -1.751 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.639 -1.085 -3.091 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.200 -0.751 -1.435 1.00 0.00 H new ATOM 343 N LYS A 22 -0.119 3.314 -4.099 1.00 0.00 N ATOM 344 CA LYS A 22 -1.346 3.971 -4.583 1.00 0.00 C ATOM 345 C LYS A 22 -1.461 3.952 -6.108 1.00 0.00 C ATOM 346 O LYS A 22 -2.562 3.786 -6.626 1.00 0.00 O ATOM 347 CB LYS A 22 -1.383 5.407 -4.036 1.00 0.00 C ATOM 348 CG LYS A 22 -2.785 6.039 -4.079 1.00 0.00 C ATOM 349 CD LYS A 22 -2.705 7.568 -4.023 1.00 0.00 C ATOM 350 CE LYS A 22 -4.064 8.234 -3.764 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.047 7.985 -4.849 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.504 3.953 -3.606 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.207 3.412 -4.216 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.024 5.406 -3.007 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.695 6.026 -4.612 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.297 5.732 -4.991 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.378 5.672 -3.241 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.008 7.861 -3.238 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.299 7.939 -4.964 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.470 7.865 -2.822 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.920 9.309 -3.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.762 8.741 -4.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.556 7.971 -5.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.513 7.068 -4.692 1.00 0.00 H new ATOM 365 N LEU A 23 -0.336 4.065 -6.816 1.00 0.00 N ATOM 366 CA LEU A 23 -0.253 3.971 -8.281 1.00 0.00 C ATOM 367 C LEU A 23 -0.207 2.510 -8.779 1.00 0.00 C ATOM 368 O LEU A 23 -0.841 2.174 -9.779 1.00 0.00 O ATOM 369 CB LEU A 23 0.977 4.781 -8.735 1.00 0.00 C ATOM 370 CG LEU A 23 1.199 4.839 -10.260 1.00 0.00 C ATOM 371 CD1 LEU A 23 0.038 5.506 -10.999 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.472 5.631 -10.560 1.00 0.00 C ATOM 0 H LEU A 23 0.570 4.229 -6.377 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.157 4.389 -8.725 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.880 5.800 -8.359 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.865 4.353 -8.271 1.00 0.00 H new ATOM 0 HG LEU A 23 1.278 3.809 -10.608 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.247 5.520 -12.069 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.879 4.946 -10.816 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.083 6.528 -10.640 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.629 5.672 -11.638 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.371 6.643 -10.169 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.324 5.143 -10.087 1.00 0.00 H new ATOM 384 N VAL A 24 0.505 1.635 -8.063 1.00 0.00 N ATOM 385 CA VAL A 24 0.717 0.209 -8.392 1.00 0.00 C ATOM 386 C VAL A 24 -0.578 -0.601 -8.285 1.00 0.00 C ATOM 387 O VAL A 24 -0.821 -1.496 -9.096 1.00 0.00 O ATOM 388 CB VAL A 24 1.795 -0.366 -7.446 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.904 -1.897 -7.433 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.176 0.184 -7.815 1.00 0.00 C ATOM 0 H VAL A 24 0.973 1.906 -7.198 1.00 0.00 H new ATOM 0 HA VAL A 24 1.051 0.137 -9.427 1.00 0.00 H new ATOM 0 HB VAL A 24 1.472 -0.053 -6.453 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.688 -2.200 -6.739 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.953 -2.327 -7.117 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.148 -2.253 -8.434 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.925 -0.230 -7.140 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.417 -0.096 -8.840 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.170 1.270 -7.728 1.00 0.00 H new ATOM 400 N CYS A 25 -1.411 -0.278 -7.294 1.00 0.00 N ATOM 401 CA CYS A 25 -2.619 -1.028 -6.929 1.00 0.00 C ATOM 402 C CYS A 25 -3.909 -0.189 -7.016 1.00 0.00 C ATOM 403 O CYS A 25 -4.985 -0.634 -6.605 1.00 0.00 O ATOM 404 CB CYS A 25 -2.396 -1.613 -5.537 1.00 0.00 C ATOM 405 SG CYS A 25 -3.425 -3.064 -5.189 1.00 0.00 S ATOM 0 H CYS A 25 -1.260 0.539 -6.703 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.776 -1.828 -7.652 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.347 -1.888 -5.431 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.601 -0.845 -4.792 1.00 0.00 H new ATOM 410 N LYS A 26 -3.788 1.033 -7.544 1.00 0.00 N ATOM 411 CA LYS A 26 -4.863 1.997 -7.831 1.00 0.00 C ATOM 412 C LYS A 26 -5.823 2.205 -6.644 1.00 0.00 C ATOM 413 O LYS A 26 -6.984 1.789 -6.674 1.00 0.00 O ATOM 414 CB LYS A 26 -5.523 1.642 -9.182 1.00 0.00 C ATOM 415 CG LYS A 26 -5.808 2.895 -10.020 1.00 0.00 C ATOM 416 CD LYS A 26 -6.897 3.805 -9.428 1.00 0.00 C ATOM 417 CE LYS A 26 -7.093 5.029 -10.327 1.00 0.00 C ATOM 418 NZ LYS A 26 -8.188 5.904 -9.834 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.873 1.404 -7.801 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.438 2.993 -7.952 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.871 0.971 -9.741 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.454 1.105 -9.002 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.887 3.468 -10.124 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.109 2.589 -11.022 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.834 3.255 -9.337 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.614 4.121 -8.424 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.165 5.599 -10.373 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.317 4.702 -11.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.291 6.722 -10.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.079 5.367 -9.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.962 6.236 -8.875 1.00 0.00 H new ATOM 432 N CYS A 27 -5.306 2.833 -5.584 1.00 0.00 N ATOM 433 CA CYS A 27 -6.046 3.125 -4.348 1.00 0.00 C ATOM 434 C CYS A 27 -6.792 4.473 -4.435 1.00 0.00 C ATOM 435 O CYS A 27 -6.181 5.469 -4.890 1.00 0.00 O ATOM 436 CB CYS A 27 -5.085 3.071 -3.154 1.00 0.00 C ATOM 437 SG CYS A 27 -4.267 1.484 -2.845 1.00 0.00 S ATOM 438 OXT CYS A 27 -7.979 4.531 -4.041 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.340 3.161 -5.558 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.814 2.365 -4.207 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.315 3.829 -3.301 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.639 3.349 -2.257 1.00 0.00 H new