USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 212 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 6 HIS : no HE2:sc= -3.12! C(o=-3.1!,f=-6.8!) USER MOD Single : A 8 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.00425) USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.168) USER MOD Single : A 14 ASN : amide:sc= -0.501 K(o=-0.5,f=-1.2) USER MOD Single : A 19 LYS NZ :NH3+ -120:sc=-0.00012 (180deg=-0.337) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -139:sc= -0.0508 (180deg=-0.629) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -4.124 9.067 -3.489 1.00 0.00 N ATOM 23 CA CYS A 3 -3.715 7.692 -3.085 1.00 0.00 C ATOM 24 C CYS A 3 -3.098 7.721 -1.685 1.00 0.00 C ATOM 25 O CYS A 3 -2.750 8.766 -1.170 1.00 0.00 O ATOM 26 CB CYS A 3 -2.680 7.258 -4.122 1.00 0.00 C ATOM 27 SG CYS A 3 -1.384 8.514 -4.255 1.00 0.00 S ATOM 0 HA CYS A 3 -4.559 7.003 -3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.244 6.301 -3.836 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.160 7.113 -5.090 1.00 0.00 H new ATOM 32 N LEU A 4 -2.962 6.583 -1.062 1.00 0.00 N ATOM 33 CA LEU A 4 -2.368 6.545 0.301 1.00 0.00 C ATOM 34 C LEU A 4 -0.844 6.458 0.202 1.00 0.00 C ATOM 35 O LEU A 4 -0.308 6.148 -0.836 1.00 0.00 O ATOM 36 CB LEU A 4 -2.946 5.283 0.945 1.00 0.00 C ATOM 37 CG LEU A 4 -4.472 5.395 0.993 1.00 0.00 C ATOM 38 CD1 LEU A 4 -5.094 4.151 0.361 1.00 0.00 C ATOM 39 CD2 LEU A 4 -4.931 5.502 2.447 1.00 0.00 C ATOM 0 H LEU A 4 -3.238 5.677 -1.440 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.596 7.437 0.885 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.652 4.402 0.374 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.547 5.159 1.952 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.786 6.282 0.443 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.181 4.230 0.395 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.768 4.068 -0.676 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.777 3.266 0.912 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.018 5.582 2.481 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.615 4.614 2.995 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.488 6.387 2.904 1.00 0.00 H new ATOM 51 N PRO A 5 -0.195 6.735 1.291 1.00 0.00 N ATOM 52 CA PRO A 5 1.291 6.689 1.331 1.00 0.00 C ATOM 53 C PRO A 5 1.779 5.253 1.125 1.00 0.00 C ATOM 54 O PRO A 5 1.011 4.315 1.173 1.00 0.00 O ATOM 55 CB PRO A 5 1.616 7.178 2.738 1.00 0.00 C ATOM 56 CG PRO A 5 0.385 6.864 3.517 1.00 0.00 C ATOM 57 CD PRO A 5 -0.762 7.107 2.585 1.00 0.00 C ATOM 0 HA PRO A 5 1.767 7.287 0.554 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.489 6.669 3.147 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.835 8.246 2.750 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.395 5.831 3.864 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.310 7.496 4.402 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.629 6.498 2.840 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.087 8.147 2.603 1.00 0.00 H new ATOM 65 N HIS A 6 3.049 5.075 0.885 1.00 0.00 N ATOM 66 CA HIS A 6 3.577 3.713 0.667 1.00 0.00 C ATOM 67 C HIS A 6 3.941 3.050 1.997 1.00 0.00 C ATOM 68 O HIS A 6 4.892 2.301 2.094 1.00 0.00 O ATOM 69 CB HIS A 6 4.813 3.903 -0.217 1.00 0.00 C ATOM 70 CG HIS A 6 5.549 2.598 -0.347 1.00 0.00 C ATOM 71 ND1 HIS A 6 6.932 2.535 -0.404 1.00 0.00 N ATOM 72 CD2 HIS A 6 5.111 1.300 -0.422 1.00 0.00 C ATOM 73 CE1 HIS A 6 7.274 1.238 -0.509 1.00 0.00 C ATOM 74 NE2 HIS A 6 6.203 0.443 -0.524 1.00 0.00 N ATOM 0 H HIS A 6 3.741 5.822 0.832 1.00 0.00 H new ATOM 0 HA HIS A 6 2.843 3.058 0.197 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.516 4.263 -1.202 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.468 4.660 0.215 1.00 0.00 H new ATOM 0 HD1 HIS A 6 7.574 3.327 -0.372 1.00 0.00 H new ATOM 0 HD2 HIS A 6 4.076 0.990 -0.405 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.292 0.884 -0.573 1.00 0.00 H new ATOM 82 N LEU A 7 3.181 3.310 3.017 1.00 0.00 N ATOM 83 CA LEU A 7 3.459 2.698 4.330 1.00 0.00 C ATOM 84 C LEU A 7 2.237 2.802 5.251 1.00 0.00 C ATOM 85 O LEU A 7 2.354 2.721 6.458 1.00 0.00 O ATOM 86 CB LEU A 7 4.644 3.481 4.896 1.00 0.00 C ATOM 87 CG LEU A 7 5.929 2.669 4.721 1.00 0.00 C ATOM 88 CD1 LEU A 7 7.057 3.339 5.502 1.00 0.00 C ATOM 89 CD2 LEU A 7 5.711 1.251 5.252 1.00 0.00 C ATOM 0 H LEU A 7 2.370 3.928 2.992 1.00 0.00 H new ATOM 0 HA LEU A 7 3.684 1.635 4.244 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.736 4.440 4.386 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.479 3.696 5.952 1.00 0.00 H new ATOM 0 HG LEU A 7 6.193 2.623 3.665 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.975 2.764 5.381 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.210 4.350 5.125 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.793 3.382 6.559 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.626 0.671 5.128 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.450 1.295 6.309 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.902 0.775 4.698 1.00 0.00 H new ATOM 101 N LYS A 8 1.068 2.979 4.700 1.00 0.00 N ATOM 102 CA LYS A 8 -0.148 3.080 5.559 1.00 0.00 C ATOM 103 C LYS A 8 -1.153 2.003 5.164 1.00 0.00 C ATOM 104 O LYS A 8 -1.088 1.446 4.088 1.00 0.00 O ATOM 105 CB LYS A 8 -0.724 4.468 5.287 1.00 0.00 C ATOM 106 CG LYS A 8 -2.037 4.638 6.056 1.00 0.00 C ATOM 107 CD LYS A 8 -2.411 6.119 6.105 1.00 0.00 C ATOM 108 CE LYS A 8 -3.803 6.274 6.720 1.00 0.00 C ATOM 109 NZ LYS A 8 -4.455 7.352 5.928 1.00 0.00 N ATOM 0 H LYS A 8 0.901 3.058 3.697 1.00 0.00 H new ATOM 0 HA LYS A 8 0.083 2.939 6.615 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.011 5.235 5.590 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.897 4.598 4.219 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.830 4.067 5.573 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.932 4.245 7.067 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.678 6.671 6.694 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.396 6.542 5.101 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.367 5.343 6.660 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.741 6.541 7.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.351 7.623 6.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.826 8.179 5.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.644 7.009 4.965 1.00 0.00 H new ATOM 123 N ARG A 9 -2.083 1.703 6.022 1.00 0.00 N ATOM 124 CA ARG A 9 -3.079 0.657 5.678 1.00 0.00 C ATOM 125 C ARG A 9 -3.801 1.027 4.379 1.00 0.00 C ATOM 126 O ARG A 9 -4.112 2.177 4.137 1.00 0.00 O ATOM 127 CB ARG A 9 -4.056 0.627 6.855 1.00 0.00 C ATOM 128 CG ARG A 9 -3.499 -0.276 7.960 1.00 0.00 C ATOM 129 CD ARG A 9 -3.807 -1.739 7.631 1.00 0.00 C ATOM 130 NE ARG A 9 -5.269 -1.771 7.344 1.00 0.00 N ATOM 131 CZ ARG A 9 -6.126 -1.588 8.311 1.00 0.00 C ATOM 132 NH1 ARG A 9 -6.354 -2.542 9.171 1.00 0.00 N ATOM 133 NH2 ARG A 9 -6.754 -0.449 8.419 1.00 0.00 N ATOM 0 H ARG A 9 -2.196 2.133 6.940 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.617 -0.317 5.517 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.211 1.636 7.239 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.028 0.259 6.525 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.423 -0.132 8.053 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.940 -0.008 8.920 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.229 -2.080 6.772 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.554 -2.393 8.466 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.599 -1.936 6.393 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.862 -3.432 9.088 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.024 -2.398 9.927 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.575 0.298 7.748 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.424 -0.306 9.175 1.00 0.00 H new ATOM 147 N CYS A 10 -4.061 0.063 3.536 1.00 0.00 N ATOM 148 CA CYS A 10 -4.753 0.366 2.247 1.00 0.00 C ATOM 149 C CYS A 10 -6.039 -0.450 2.119 1.00 0.00 C ATOM 150 O CYS A 10 -6.085 -1.621 2.443 1.00 0.00 O ATOM 151 CB CYS A 10 -3.782 -0.003 1.102 1.00 0.00 C ATOM 152 SG CYS A 10 -2.349 -0.958 1.696 1.00 0.00 S ATOM 0 H CYS A 10 -3.825 -0.919 3.683 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.023 1.421 2.205 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.315 -0.582 0.348 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.433 0.908 0.616 1.00 0.00 H new ATOM 157 N LYS A 11 -7.085 0.162 1.634 1.00 0.00 N ATOM 158 CA LYS A 11 -8.370 -0.571 1.465 1.00 0.00 C ATOM 159 C LYS A 11 -8.348 -1.345 0.145 1.00 0.00 C ATOM 160 O LYS A 11 -9.184 -2.188 -0.109 1.00 0.00 O ATOM 161 CB LYS A 11 -9.443 0.519 1.430 1.00 0.00 C ATOM 162 CG LYS A 11 -10.705 0.017 2.134 1.00 0.00 C ATOM 163 CD LYS A 11 -11.929 0.340 1.275 1.00 0.00 C ATOM 164 CE LYS A 11 -12.632 1.581 1.832 1.00 0.00 C ATOM 165 NZ LYS A 11 -11.825 2.732 1.340 1.00 0.00 N ATOM 0 H LYS A 11 -7.104 1.141 1.347 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.552 -1.292 2.262 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.076 1.421 1.919 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.671 0.786 0.398 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.638 -1.058 2.301 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.800 0.487 3.113 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.626 0.514 0.242 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.615 -0.507 1.268 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.662 1.642 1.481 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.667 1.560 2.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.332 3.619 1.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.906 2.745 1.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.673 2.637 0.316 1.00 0.00 H new ATOM 179 N ALA A 12 -7.391 -1.060 -0.697 1.00 0.00 N ATOM 180 CA ALA A 12 -7.304 -1.772 -2.004 1.00 0.00 C ATOM 181 C ALA A 12 -5.875 -1.693 -2.553 1.00 0.00 C ATOM 182 O ALA A 12 -5.059 -0.927 -2.079 1.00 0.00 O ATOM 183 CB ALA A 12 -8.272 -1.029 -2.924 1.00 0.00 C ATOM 0 H ALA A 12 -6.664 -0.363 -0.535 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.554 -2.829 -1.917 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.266 -1.494 -3.910 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.278 -1.075 -2.507 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.963 0.013 -3.012 1.00 0.00 H new ATOM 189 N ASP A 13 -5.565 -2.485 -3.543 1.00 0.00 N ATOM 190 CA ASP A 13 -4.194 -2.466 -4.118 1.00 0.00 C ATOM 191 C ASP A 13 -3.868 -1.087 -4.703 1.00 0.00 C ATOM 192 O ASP A 13 -2.755 -0.609 -4.602 1.00 0.00 O ATOM 193 CB ASP A 13 -4.215 -3.523 -5.222 1.00 0.00 C ATOM 194 CG ASP A 13 -4.358 -4.913 -4.598 1.00 0.00 C ATOM 195 OD1 ASP A 13 -3.819 -5.116 -3.522 1.00 0.00 O ATOM 196 OD2 ASP A 13 -5.005 -5.750 -5.207 1.00 0.00 O ATOM 0 H ASP A 13 -6.207 -3.147 -3.979 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.434 -2.671 -3.364 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.042 -3.333 -5.906 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.298 -3.469 -5.809 1.00 0.00 H new ATOM 201 N ASN A 14 -4.824 -0.448 -5.321 1.00 0.00 N ATOM 202 CA ASN A 14 -4.557 0.894 -5.919 1.00 0.00 C ATOM 203 C ASN A 14 -4.793 2.002 -4.888 1.00 0.00 C ATOM 204 O ASN A 14 -4.725 3.175 -5.201 1.00 0.00 O ATOM 205 CB ASN A 14 -5.549 1.014 -7.076 1.00 0.00 C ATOM 206 CG ASN A 14 -6.971 1.111 -6.524 1.00 0.00 C ATOM 207 OD1 ASN A 14 -7.391 2.158 -6.075 1.00 0.00 O ATOM 208 ND2 ASN A 14 -7.738 0.056 -6.540 1.00 0.00 N ATOM 0 H ASN A 14 -5.776 -0.795 -5.438 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.524 0.996 -6.252 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.320 1.895 -7.675 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.462 0.150 -7.734 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.689 0.111 -6.176 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.387 -0.824 -6.917 1.00 0.00 H new ATOM 215 N ASP A 15 -5.062 1.647 -3.663 1.00 0.00 N ATOM 216 CA ASP A 15 -5.292 2.691 -2.624 1.00 0.00 C ATOM 217 C ASP A 15 -3.975 3.376 -2.249 1.00 0.00 C ATOM 218 O ASP A 15 -3.946 4.536 -1.894 1.00 0.00 O ATOM 219 CB ASP A 15 -5.877 1.941 -1.439 1.00 0.00 C ATOM 220 CG ASP A 15 -7.246 2.526 -1.087 1.00 0.00 C ATOM 221 OD1 ASP A 15 -7.951 2.922 -2.001 1.00 0.00 O ATOM 222 OD2 ASP A 15 -7.565 2.570 0.090 1.00 0.00 O ATOM 0 H ASP A 15 -5.133 0.683 -3.336 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.958 3.481 -2.971 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.973 0.882 -1.678 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.207 2.015 -0.582 1.00 0.00 H new ATOM 227 N CYS A 16 -2.884 2.667 -2.338 1.00 0.00 N ATOM 228 CA CYS A 16 -1.557 3.267 -1.998 1.00 0.00 C ATOM 229 C CYS A 16 -1.056 4.121 -3.161 1.00 0.00 C ATOM 230 O CYS A 16 -1.482 3.966 -4.289 1.00 0.00 O ATOM 231 CB CYS A 16 -0.626 2.069 -1.827 1.00 0.00 C ATOM 232 SG CYS A 16 -1.219 1.025 -0.477 1.00 0.00 S ATOM 0 H CYS A 16 -2.852 1.691 -2.633 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.608 3.900 -1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.583 1.494 -2.752 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.388 2.411 -1.617 1.00 0.00 H new ATOM 237 N CYS A 17 -0.134 5.001 -2.905 1.00 0.00 N ATOM 238 CA CYS A 17 0.414 5.838 -4.001 1.00 0.00 C ATOM 239 C CYS A 17 1.440 5.019 -4.784 1.00 0.00 C ATOM 240 O CYS A 17 1.935 5.443 -5.810 1.00 0.00 O ATOM 241 CB CYS A 17 1.086 7.027 -3.316 1.00 0.00 C ATOM 242 SG CYS A 17 -0.177 8.156 -2.675 1.00 0.00 S ATOM 0 H CYS A 17 0.264 5.177 -1.983 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.354 6.171 -4.699 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.722 6.678 -2.503 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.730 7.550 -4.023 1.00 0.00 H new ATOM 247 N GLY A 18 1.751 3.836 -4.318 1.00 0.00 N ATOM 248 CA GLY A 18 2.727 2.988 -5.050 1.00 0.00 C ATOM 249 C GLY A 18 1.959 1.931 -5.838 1.00 0.00 C ATOM 250 O GLY A 18 2.533 1.133 -6.551 1.00 0.00 O ATOM 0 H GLY A 18 1.370 3.426 -3.465 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.329 3.599 -5.723 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.415 2.513 -4.350 1.00 0.00 H new ATOM 254 N LYS A 19 0.659 1.914 -5.708 1.00 0.00 N ATOM 255 CA LYS A 19 -0.143 0.904 -6.441 1.00 0.00 C ATOM 256 C LYS A 19 0.330 -0.493 -6.049 1.00 0.00 C ATOM 257 O LYS A 19 0.149 -1.451 -6.774 1.00 0.00 O ATOM 258 CB LYS A 19 0.127 1.175 -7.923 1.00 0.00 C ATOM 259 CG LYS A 19 -0.069 2.665 -8.219 1.00 0.00 C ATOM 260 CD LYS A 19 -0.175 2.877 -9.731 1.00 0.00 C ATOM 261 CE LYS A 19 -0.472 4.350 -10.021 1.00 0.00 C ATOM 262 NZ LYS A 19 0.817 5.057 -9.779 1.00 0.00 N ATOM 0 H LYS A 19 0.123 2.557 -5.126 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.208 0.964 -6.216 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.143 0.874 -8.178 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.546 0.580 -8.540 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.971 3.029 -7.726 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.767 3.239 -7.819 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.755 2.580 -10.216 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.964 2.248 -10.143 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.812 4.490 -11.047 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.259 4.730 -9.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.689 5.764 -9.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.541 4.369 -9.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.122 5.532 -10.653 1.00 0.00 H new ATOM 276 N LYS A 20 0.940 -0.609 -4.902 1.00 0.00 N ATOM 277 CA LYS A 20 1.436 -1.937 -4.452 1.00 0.00 C ATOM 278 C LYS A 20 1.170 -2.128 -2.956 1.00 0.00 C ATOM 279 O LYS A 20 2.078 -2.120 -2.149 1.00 0.00 O ATOM 280 CB LYS A 20 2.939 -1.913 -4.724 1.00 0.00 C ATOM 281 CG LYS A 20 3.546 -0.649 -4.115 1.00 0.00 C ATOM 282 CD LYS A 20 5.070 -0.708 -4.228 1.00 0.00 C ATOM 283 CE LYS A 20 5.510 -0.052 -5.539 1.00 0.00 C ATOM 284 NZ LYS A 20 6.850 -0.633 -5.838 1.00 0.00 N ATOM 0 H LYS A 20 1.116 0.161 -4.257 1.00 0.00 H new ATOM 0 HA LYS A 20 0.938 -2.756 -4.971 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.411 -2.798 -4.297 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.126 -1.938 -5.798 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.167 0.234 -4.630 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.252 -0.559 -3.069 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.528 -0.197 -3.381 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.408 -1.744 -4.196 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.802 -0.262 -6.341 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.565 1.032 -5.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.214 -0.229 -6.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.506 -0.411 -5.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.767 -1.665 -5.937 1.00 0.00 H new ATOM 298 N CYS A 21 -0.065 -2.317 -2.582 1.00 0.00 N ATOM 299 CA CYS A 21 -0.370 -2.529 -1.141 1.00 0.00 C ATOM 300 C CYS A 21 -0.033 -3.986 -0.792 1.00 0.00 C ATOM 301 O CYS A 21 0.000 -4.835 -1.661 1.00 0.00 O ATOM 302 CB CYS A 21 -1.874 -2.267 -1.007 1.00 0.00 C ATOM 303 SG CYS A 21 -2.429 -2.696 0.664 1.00 0.00 S ATOM 0 H CYS A 21 -0.871 -2.334 -3.207 1.00 0.00 H new ATOM 0 HA CYS A 21 0.198 -1.881 -0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.089 -1.218 -1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.421 -2.855 -1.744 1.00 0.00 H new ATOM 308 N LYS A 22 0.233 -4.302 0.448 1.00 0.00 N ATOM 309 CA LYS A 22 0.579 -5.721 0.770 1.00 0.00 C ATOM 310 C LYS A 22 -0.147 -6.206 2.027 1.00 0.00 C ATOM 311 O LYS A 22 -0.019 -5.626 3.083 1.00 0.00 O ATOM 312 CB LYS A 22 2.091 -5.721 1.001 1.00 0.00 C ATOM 313 CG LYS A 22 2.629 -7.146 0.858 1.00 0.00 C ATOM 314 CD LYS A 22 3.452 -7.511 2.096 1.00 0.00 C ATOM 315 CE LYS A 22 4.448 -8.619 1.744 1.00 0.00 C ATOM 316 NZ LYS A 22 5.078 -8.995 3.040 1.00 0.00 N ATOM 0 H LYS A 22 0.227 -3.656 1.238 1.00 0.00 H new ATOM 0 HA LYS A 22 0.278 -6.392 -0.034 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.579 -5.063 0.282 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.318 -5.333 1.994 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.803 -7.847 0.738 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.246 -7.224 -0.037 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.984 -6.633 2.463 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.793 -7.842 2.898 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.945 -9.471 1.287 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.193 -8.268 1.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.774 -9.751 2.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.555 -8.165 3.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.346 -9.332 3.697 1.00 0.00 H new ATOM 330 N ARG A 23 -0.888 -7.285 1.909 1.00 0.00 N ATOM 331 CA ARG A 23 -1.623 -7.856 3.074 1.00 0.00 C ATOM 332 C ARG A 23 -0.652 -8.660 3.945 1.00 0.00 C ATOM 333 O ARG A 23 0.515 -8.786 3.631 1.00 0.00 O ATOM 334 CB ARG A 23 -2.696 -8.769 2.439 1.00 0.00 C ATOM 335 CG ARG A 23 -2.718 -10.164 3.085 1.00 0.00 C ATOM 336 CD ARG A 23 -3.640 -11.083 2.280 1.00 0.00 C ATOM 337 NE ARG A 23 -4.914 -10.324 2.159 1.00 0.00 N ATOM 338 CZ ARG A 23 -6.020 -10.815 2.650 1.00 0.00 C ATOM 339 NH1 ARG A 23 -6.063 -11.201 3.896 1.00 0.00 N ATOM 340 NH2 ARG A 23 -7.082 -10.916 1.898 1.00 0.00 N ATOM 0 H ARG A 23 -1.013 -7.799 1.037 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.070 -7.099 3.719 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.676 -8.305 2.545 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.503 -8.867 1.371 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.710 -10.578 3.116 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.066 -10.094 4.116 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.218 -11.308 1.300 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.793 -12.035 2.788 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.924 -9.418 1.691 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.234 -11.119 4.484 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.926 -11.585 4.282 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.049 -10.611 0.925 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.945 -11.300 2.283 1.00 0.00 H new ATOM 438 N LYS A 30 -3.352 -4.823 3.286 1.00 0.00 N ATOM 439 CA LYS A 30 -2.969 -4.463 4.689 1.00 0.00 C ATOM 440 C LYS A 30 -2.292 -3.101 4.682 1.00 0.00 C ATOM 441 O LYS A 30 -2.949 -2.085 4.702 1.00 0.00 O ATOM 442 CB LYS A 30 -2.028 -5.525 5.248 1.00 0.00 C ATOM 443 CG LYS A 30 -2.846 -6.709 5.783 1.00 0.00 C ATOM 444 CD LYS A 30 -3.915 -6.205 6.755 1.00 0.00 C ATOM 445 CE LYS A 30 -3.299 -5.181 7.714 1.00 0.00 C ATOM 446 NZ LYS A 30 -2.251 -5.932 8.458 1.00 0.00 N ATOM 0 HA LYS A 30 -3.856 -4.418 5.321 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.344 -5.865 4.470 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.418 -5.101 6.046 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.316 -7.241 4.956 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.189 -7.418 6.287 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.738 -5.751 6.203 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.331 -7.040 7.318 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.870 -4.339 7.170 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.049 -4.774 8.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.271 -5.655 9.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.432 -6.953 8.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.317 -5.714 8.057 1.00 0.00 H new ATOM 460 N ARG A 31 -0.993 -3.060 4.630 1.00 0.00 N ATOM 461 CA ARG A 31 -0.310 -1.738 4.603 1.00 0.00 C ATOM 462 C ARG A 31 0.368 -1.525 3.254 1.00 0.00 C ATOM 463 O ARG A 31 0.740 -2.462 2.577 1.00 0.00 O ATOM 464 CB ARG A 31 0.730 -1.786 5.721 1.00 0.00 C ATOM 465 CG ARG A 31 1.622 -0.547 5.643 1.00 0.00 C ATOM 466 CD ARG A 31 1.892 -0.029 7.057 1.00 0.00 C ATOM 467 NE ARG A 31 2.366 -1.220 7.814 1.00 0.00 N ATOM 468 CZ ARG A 31 1.891 -1.466 9.005 1.00 0.00 C ATOM 469 NH1 ARG A 31 2.285 -0.751 10.023 1.00 0.00 N ATOM 470 NH2 ARG A 31 1.023 -2.424 9.176 1.00 0.00 N ATOM 0 H ARG A 31 -0.379 -3.874 4.605 1.00 0.00 H new ATOM 0 HA ARG A 31 -1.012 -0.916 4.745 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.235 -1.830 6.691 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.335 -2.688 5.631 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.561 -0.792 5.147 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.139 0.226 5.046 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.643 0.761 7.052 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.990 0.391 7.504 1.00 0.00 H new ATOM 0 HE ARG A 31 3.061 -1.843 7.403 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.963 -0.001 9.888 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.915 -0.942 10.954 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.715 -2.981 8.379 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.652 -2.616 10.107 1.00 0.00 H new ATOM 484 N CYS A 32 0.528 -0.297 2.859 1.00 0.00 N ATOM 485 CA CYS A 32 1.184 -0.018 1.551 1.00 0.00 C ATOM 486 C CYS A 32 2.641 -0.485 1.591 1.00 0.00 C ATOM 487 O CYS A 32 3.435 -0.009 2.378 1.00 0.00 O ATOM 488 CB CYS A 32 1.107 1.498 1.387 1.00 0.00 C ATOM 489 SG CYS A 32 -0.623 1.989 1.194 1.00 0.00 S ATOM 0 H CYS A 32 0.234 0.527 3.383 1.00 0.00 H new ATOM 0 HA CYS A 32 0.704 -0.539 0.722 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.543 1.992 2.255 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.685 1.812 0.518 1.00 0.00 H new ATOM 494 N ARG A 33 2.997 -1.422 0.755 1.00 0.00 N ATOM 495 CA ARG A 33 4.401 -1.921 0.756 1.00 0.00 C ATOM 496 C ARG A 33 4.830 -2.318 -0.660 1.00 0.00 C ATOM 497 O ARG A 33 5.307 -3.428 -0.825 1.00 0.00 O ATOM 498 CB ARG A 33 4.379 -3.146 1.674 1.00 0.00 C ATOM 499 CG ARG A 33 3.847 -2.744 3.051 1.00 0.00 C ATOM 500 CD ARG A 33 4.287 -3.778 4.090 1.00 0.00 C ATOM 501 NE ARG A 33 3.033 -4.212 4.769 1.00 0.00 N ATOM 502 CZ ARG A 33 3.091 -5.063 5.756 1.00 0.00 C ATOM 503 NH1 ARG A 33 3.030 -6.344 5.517 1.00 0.00 N ATOM 504 NH2 ARG A 33 3.218 -4.634 6.981 1.00 0.00 N ATOM 505 OXT ARG A 33 4.672 -1.503 -1.555 1.00 0.00 O ATOM 0 H ARG A 33 2.379 -1.862 0.074 1.00 0.00 H new ATOM 0 HA ARG A 33 5.108 -1.164 1.096 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.750 -3.925 1.243 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.382 -3.561 1.767 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.221 -1.757 3.323 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.759 -2.677 3.027 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.790 -4.621 3.617 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.990 -3.346 4.802 1.00 0.00 H new ATOM 0 HE ARG A 33 2.132 -3.845 4.463 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.937 -6.680 4.558 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.075 -7.009 6.289 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.272 -3.633 7.168 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.263 -5.300 7.752 1.00 0.00 H new