USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=1 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= -5.38! C(o=-5.4!,f=-9!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.243 K(o=-0.24,f=-3.1!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -4.375 9.408 -3.071 1.00 0.00 N ATOM 23 CA CYS A 3 -3.831 8.031 -2.890 1.00 0.00 C ATOM 24 C CYS A 3 -3.262 7.864 -1.481 1.00 0.00 C ATOM 25 O CYS A 3 -2.981 8.825 -0.795 1.00 0.00 O ATOM 26 CB CYS A 3 -2.714 7.903 -3.928 1.00 0.00 C ATOM 27 SG CYS A 3 -1.301 8.923 -3.426 1.00 0.00 S ATOM 0 HA CYS A 3 -4.600 7.269 -3.017 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.408 6.861 -4.022 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.075 8.219 -4.907 1.00 0.00 H new ATOM 32 N LEU A 4 -3.070 6.649 -1.056 1.00 0.00 N ATOM 33 CA LEU A 4 -2.493 6.421 0.293 1.00 0.00 C ATOM 34 C LEU A 4 -0.971 6.328 0.176 1.00 0.00 C ATOM 35 O LEU A 4 -0.445 6.052 -0.884 1.00 0.00 O ATOM 36 CB LEU A 4 -3.086 5.093 0.775 1.00 0.00 C ATOM 37 CG LEU A 4 -4.607 5.109 0.607 1.00 0.00 C ATOM 38 CD1 LEU A 4 -5.220 3.946 1.391 1.00 0.00 C ATOM 39 CD2 LEU A 4 -5.171 6.429 1.140 1.00 0.00 C ATOM 0 H LEU A 4 -3.288 5.805 -1.585 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.722 7.227 0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.658 4.267 0.208 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.829 4.929 1.821 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.852 5.009 -0.450 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.303 3.957 1.271 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.823 3.004 1.014 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.971 4.048 2.447 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.254 6.437 1.019 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.923 6.530 2.197 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.738 7.261 0.584 1.00 0.00 H new ATOM 51 N PRO A 5 -0.318 6.571 1.270 1.00 0.00 N ATOM 52 CA PRO A 5 1.169 6.531 1.309 1.00 0.00 C ATOM 53 C PRO A 5 1.674 5.106 1.087 1.00 0.00 C ATOM 54 O PRO A 5 0.910 4.163 1.060 1.00 0.00 O ATOM 55 CB PRO A 5 1.492 6.996 2.726 1.00 0.00 C ATOM 56 CG PRO A 5 0.264 6.661 3.500 1.00 0.00 C ATOM 57 CD PRO A 5 -0.889 6.898 2.573 1.00 0.00 C ATOM 0 HA PRO A 5 1.635 7.144 0.537 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.368 6.484 3.125 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.705 8.064 2.757 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.286 5.625 3.837 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.183 7.284 4.391 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.741 6.262 2.814 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.239 7.929 2.616 1.00 0.00 H new ATOM 65 N HIS A 6 2.958 4.944 0.925 1.00 0.00 N ATOM 66 CA HIS A 6 3.511 3.596 0.704 1.00 0.00 C ATOM 67 C HIS A 6 3.854 2.934 2.040 1.00 0.00 C ATOM 68 O HIS A 6 4.783 2.159 2.150 1.00 0.00 O ATOM 69 CB HIS A 6 4.760 3.814 -0.157 1.00 0.00 C ATOM 70 CG HIS A 6 5.556 2.541 -0.233 1.00 0.00 C ATOM 71 ND1 HIS A 6 6.926 2.509 -0.021 1.00 0.00 N ATOM 72 CD2 HIS A 6 5.189 1.246 -0.496 1.00 0.00 C ATOM 73 CE1 HIS A 6 7.328 1.233 -0.161 1.00 0.00 C ATOM 74 NE2 HIS A 6 6.309 0.421 -0.452 1.00 0.00 N ATOM 0 H HIS A 6 3.645 5.698 0.938 1.00 0.00 H new ATOM 0 HA HIS A 6 2.803 2.930 0.212 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.471 4.133 -1.158 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.371 4.611 0.268 1.00 0.00 H new ATOM 0 HD1 HIS A 6 7.521 3.308 0.201 1.00 0.00 H new ATOM 0 HD2 HIS A 6 4.182 0.916 -0.706 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.351 0.905 -0.051 1.00 0.00 H new ATOM 82 N LEU A 7 3.095 3.223 3.054 1.00 0.00 N ATOM 83 CA LEU A 7 3.358 2.606 4.374 1.00 0.00 C ATOM 84 C LEU A 7 2.146 2.712 5.314 1.00 0.00 C ATOM 85 O LEU A 7 2.268 2.523 6.508 1.00 0.00 O ATOM 86 CB LEU A 7 4.560 3.353 4.940 1.00 0.00 C ATOM 87 CG LEU A 7 5.828 2.556 4.639 1.00 0.00 C ATOM 88 CD1 LEU A 7 6.804 3.428 3.850 1.00 0.00 C ATOM 89 CD2 LEU A 7 6.476 2.117 5.953 1.00 0.00 C ATOM 0 H LEU A 7 2.301 3.863 3.024 1.00 0.00 H new ATOM 0 HA LEU A 7 3.552 1.538 4.274 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.627 4.348 4.499 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.447 3.488 6.016 1.00 0.00 H new ATOM 0 HG LEU A 7 5.574 1.676 4.049 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.709 2.859 3.635 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.340 3.738 2.914 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.061 4.310 4.437 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.381 1.548 5.740 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.731 2.996 6.545 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.779 1.493 6.512 1.00 0.00 H new ATOM 101 N LYS A 8 0.983 2.993 4.796 1.00 0.00 N ATOM 102 CA LYS A 8 -0.219 3.083 5.679 1.00 0.00 C ATOM 103 C LYS A 8 -1.213 1.993 5.283 1.00 0.00 C ATOM 104 O LYS A 8 -1.163 1.472 4.187 1.00 0.00 O ATOM 105 CB LYS A 8 -0.811 4.472 5.424 1.00 0.00 C ATOM 106 CG LYS A 8 -2.019 4.701 6.338 1.00 0.00 C ATOM 107 CD LYS A 8 -3.293 4.777 5.493 1.00 0.00 C ATOM 108 CE LYS A 8 -3.559 6.232 5.099 1.00 0.00 C ATOM 109 NZ LYS A 8 -4.800 6.607 5.831 1.00 0.00 N ATOM 0 H LYS A 8 0.811 3.164 3.805 1.00 0.00 H new ATOM 0 HA LYS A 8 0.022 2.945 6.733 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.056 5.237 5.606 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.112 4.563 4.380 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.099 3.891 7.063 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.890 5.623 6.904 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.187 4.161 4.600 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.139 4.381 6.055 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.725 6.876 5.379 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.691 6.332 4.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.048 7.593 5.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.578 5.981 5.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.643 6.509 6.854 1.00 0.00 H new ATOM 123 N ARG A 9 -2.112 1.633 6.154 1.00 0.00 N ATOM 124 CA ARG A 9 -3.084 0.571 5.786 1.00 0.00 C ATOM 125 C ARG A 9 -3.908 1.030 4.585 1.00 0.00 C ATOM 126 O ARG A 9 -4.351 2.160 4.522 1.00 0.00 O ATOM 127 CB ARG A 9 -3.971 0.372 7.014 1.00 0.00 C ATOM 128 CG ARG A 9 -4.509 -1.061 7.018 1.00 0.00 C ATOM 129 CD ARG A 9 -5.950 -1.074 7.528 1.00 0.00 C ATOM 130 NE ARG A 9 -6.283 -2.516 7.697 1.00 0.00 N ATOM 131 CZ ARG A 9 -6.993 -2.907 8.720 1.00 0.00 C ATOM 132 NH1 ARG A 9 -7.812 -2.075 9.303 1.00 0.00 N ATOM 133 NH2 ARG A 9 -6.884 -4.131 9.161 1.00 0.00 N ATOM 0 H ARG A 9 -2.215 2.022 7.091 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.593 -0.361 5.507 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.401 0.562 7.924 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.797 1.083 7.000 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.466 -1.478 6.012 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.884 -1.692 7.651 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.040 -0.534 8.471 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.624 -0.593 6.819 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.956 -3.198 7.013 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.898 -1.118 8.959 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.367 -2.381 10.102 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.244 -4.782 8.706 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.439 -4.436 9.961 1.00 0.00 H new ATOM 147 N CYS A 10 -4.105 0.174 3.622 1.00 0.00 N ATOM 148 CA CYS A 10 -4.886 0.591 2.423 1.00 0.00 C ATOM 149 C CYS A 10 -6.142 -0.268 2.254 1.00 0.00 C ATOM 150 O CYS A 10 -6.188 -1.411 2.662 1.00 0.00 O ATOM 151 CB CYS A 10 -3.932 0.388 1.244 1.00 0.00 C ATOM 152 SG CYS A 10 -3.764 -1.380 0.882 1.00 0.00 S ATOM 0 H CYS A 10 -3.763 -0.787 3.611 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.232 1.621 2.504 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.308 0.913 0.366 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.956 0.814 1.477 1.00 0.00 H new ATOM 157 N LYS A 11 -7.156 0.281 1.642 1.00 0.00 N ATOM 158 CA LYS A 11 -8.411 -0.491 1.424 1.00 0.00 C ATOM 159 C LYS A 11 -8.286 -1.309 0.137 1.00 0.00 C ATOM 160 O LYS A 11 -8.861 -2.370 0.001 1.00 0.00 O ATOM 161 CB LYS A 11 -9.506 0.569 1.288 1.00 0.00 C ATOM 162 CG LYS A 11 -10.191 0.772 2.640 1.00 0.00 C ATOM 163 CD LYS A 11 -10.831 -0.543 3.089 1.00 0.00 C ATOM 164 CE LYS A 11 -11.935 -0.249 4.109 1.00 0.00 C ATOM 165 NZ LYS A 11 -13.201 -0.298 3.327 1.00 0.00 N ATOM 0 H LYS A 11 -7.168 1.235 1.282 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.626 -1.189 2.233 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.076 1.509 0.942 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.237 0.258 0.541 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.465 1.107 3.381 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.950 1.550 2.562 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.245 -1.071 2.230 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.077 -1.195 3.530 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.938 -0.986 4.912 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.795 0.727 4.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.006 -0.106 3.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.172 0.419 2.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.311 -1.241 2.903 1.00 0.00 H new ATOM 179 N ALA A 12 -7.525 -0.818 -0.805 1.00 0.00 N ATOM 180 CA ALA A 12 -7.342 -1.559 -2.087 1.00 0.00 C ATOM 181 C ALA A 12 -5.907 -1.377 -2.594 1.00 0.00 C ATOM 182 O ALA A 12 -5.339 -0.308 -2.512 1.00 0.00 O ATOM 183 CB ALA A 12 -8.344 -0.933 -3.060 1.00 0.00 C ATOM 0 H ALA A 12 -7.021 0.067 -0.741 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.508 -2.630 -1.975 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.268 -1.428 -4.028 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.354 -1.053 -2.669 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -8.124 0.128 -3.176 1.00 0.00 H new ATOM 189 N ASP A 13 -5.314 -2.415 -3.109 1.00 0.00 N ATOM 190 CA ASP A 13 -3.916 -2.302 -3.611 1.00 0.00 C ATOM 191 C ASP A 13 -3.729 -1.001 -4.402 1.00 0.00 C ATOM 192 O ASP A 13 -2.656 -0.431 -4.429 1.00 0.00 O ATOM 193 CB ASP A 13 -3.730 -3.516 -4.519 1.00 0.00 C ATOM 194 CG ASP A 13 -3.939 -4.795 -3.704 1.00 0.00 C ATOM 195 OD1 ASP A 13 -4.067 -4.689 -2.495 1.00 0.00 O ATOM 196 OD2 ASP A 13 -3.971 -5.858 -4.303 1.00 0.00 O ATOM 0 H ASP A 13 -5.736 -3.339 -3.205 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.188 -2.278 -2.800 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.439 -3.478 -5.346 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.731 -3.508 -4.955 1.00 0.00 H new ATOM 201 N ASN A 14 -4.760 -0.534 -5.052 1.00 0.00 N ATOM 202 CA ASN A 14 -4.632 0.723 -5.850 1.00 0.00 C ATOM 203 C ASN A 14 -4.799 1.963 -4.960 1.00 0.00 C ATOM 204 O ASN A 14 -4.550 3.074 -5.386 1.00 0.00 O ATOM 205 CB ASN A 14 -5.759 0.651 -6.882 1.00 0.00 C ATOM 206 CG ASN A 14 -5.336 1.386 -8.157 1.00 0.00 C ATOM 207 OD1 ASN A 14 -4.181 1.722 -8.324 1.00 0.00 O ATOM 208 ND2 ASN A 14 -6.231 1.648 -9.070 1.00 0.00 N ATOM 0 H ASN A 14 -5.684 -0.966 -5.066 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.649 0.808 -6.313 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.991 -0.389 -7.110 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.666 1.098 -6.476 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.961 2.135 -9.924 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.201 1.366 -8.929 1.00 0.00 H new ATOM 215 N ASP A 15 -5.216 1.791 -3.735 1.00 0.00 N ATOM 216 CA ASP A 15 -5.392 2.977 -2.843 1.00 0.00 C ATOM 217 C ASP A 15 -4.040 3.623 -2.520 1.00 0.00 C ATOM 218 O ASP A 15 -3.950 4.814 -2.315 1.00 0.00 O ATOM 219 CB ASP A 15 -6.047 2.438 -1.583 1.00 0.00 C ATOM 220 CG ASP A 15 -7.384 3.147 -1.358 1.00 0.00 C ATOM 221 OD1 ASP A 15 -8.126 3.288 -2.315 1.00 0.00 O ATOM 222 OD2 ASP A 15 -7.646 3.535 -0.231 1.00 0.00 O ATOM 0 H ASP A 15 -5.441 0.890 -3.314 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.997 3.751 -3.315 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.204 1.363 -1.674 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.392 2.593 -0.725 1.00 0.00 H new ATOM 227 N CYS A 16 -2.991 2.848 -2.484 1.00 0.00 N ATOM 228 CA CYS A 16 -1.641 3.415 -2.180 1.00 0.00 C ATOM 229 C CYS A 16 -1.075 4.104 -3.420 1.00 0.00 C ATOM 230 O CYS A 16 -1.426 3.774 -4.536 1.00 0.00 O ATOM 231 CB CYS A 16 -0.778 2.200 -1.843 1.00 0.00 C ATOM 232 SG CYS A 16 -1.560 1.243 -0.520 1.00 0.00 S ATOM 0 H CYS A 16 -3.008 1.842 -2.652 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.674 4.148 -1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.649 1.577 -2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.216 2.523 -1.533 1.00 0.00 H new ATOM 237 N CYS A 17 -0.189 5.041 -3.246 1.00 0.00 N ATOM 238 CA CYS A 17 0.401 5.715 -4.430 1.00 0.00 C ATOM 239 C CYS A 17 1.473 4.812 -5.036 1.00 0.00 C ATOM 240 O CYS A 17 1.918 5.018 -6.148 1.00 0.00 O ATOM 241 CB CYS A 17 1.007 7.005 -3.916 1.00 0.00 C ATOM 242 SG CYS A 17 0.177 8.410 -4.704 1.00 0.00 S ATOM 0 H CYS A 17 0.150 5.367 -2.341 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.338 5.918 -5.206 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.900 7.065 -2.833 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.075 7.030 -4.132 1.00 0.00 H new ATOM 247 N GLY A 18 1.868 3.787 -4.326 1.00 0.00 N ATOM 248 CA GLY A 18 2.881 2.854 -4.885 1.00 0.00 C ATOM 249 C GLY A 18 2.150 1.847 -5.771 1.00 0.00 C ATOM 250 O GLY A 18 2.744 1.153 -6.571 1.00 0.00 O ATOM 0 H GLY A 18 1.533 3.560 -3.390 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.626 3.401 -5.463 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.412 2.342 -4.083 1.00 0.00 H new ATOM 254 N LYS A 19 0.851 1.771 -5.629 1.00 0.00 N ATOM 255 CA LYS A 19 0.051 0.822 -6.449 1.00 0.00 C ATOM 256 C LYS A 19 0.424 -0.617 -6.100 1.00 0.00 C ATOM 257 O LYS A 19 0.003 -1.555 -6.748 1.00 0.00 O ATOM 258 CB LYS A 19 0.411 1.142 -7.901 1.00 0.00 C ATOM 259 CG LYS A 19 -0.794 0.864 -8.803 1.00 0.00 C ATOM 260 CD LYS A 19 -0.374 0.992 -10.271 1.00 0.00 C ATOM 261 CE LYS A 19 0.198 -0.344 -10.760 1.00 0.00 C ATOM 262 NZ LYS A 19 -0.228 -0.460 -12.187 1.00 0.00 N ATOM 0 H LYS A 19 0.309 2.333 -4.973 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.020 0.922 -6.271 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.711 2.186 -7.990 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.261 0.538 -8.217 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.183 -0.136 -8.611 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.598 1.566 -8.581 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.231 1.278 -10.881 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.371 1.780 -10.379 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.284 -0.362 -10.672 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.184 -1.175 -10.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.129 -1.352 -12.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.267 -0.448 -12.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.156 0.340 -12.730 1.00 0.00 H new ATOM 276 N LYS A 20 1.201 -0.796 -5.072 1.00 0.00 N ATOM 277 CA LYS A 20 1.594 -2.167 -4.665 1.00 0.00 C ATOM 278 C LYS A 20 1.392 -2.321 -3.159 1.00 0.00 C ATOM 279 O LYS A 20 2.338 -2.414 -2.400 1.00 0.00 O ATOM 280 CB LYS A 20 3.073 -2.290 -5.033 1.00 0.00 C ATOM 281 CG LYS A 20 3.211 -3.039 -6.362 1.00 0.00 C ATOM 282 CD LYS A 20 3.207 -4.548 -6.104 1.00 0.00 C ATOM 283 CE LYS A 20 4.362 -5.203 -6.866 1.00 0.00 C ATOM 284 NZ LYS A 20 3.741 -6.335 -7.609 1.00 0.00 N ATOM 0 H LYS A 20 1.582 -0.047 -4.494 1.00 0.00 H new ATOM 0 HA LYS A 20 1.001 -2.940 -5.155 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.522 -1.300 -5.114 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.611 -2.821 -4.247 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.391 -2.772 -7.028 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.135 -2.748 -6.861 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.305 -4.745 -5.036 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.258 -4.979 -6.422 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.836 -4.497 -7.547 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.135 -5.556 -6.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.472 -6.833 -8.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.303 -6.995 -6.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.014 -5.968 -8.256 1.00 0.00 H new ATOM 298 N CYS A 21 0.166 -2.347 -2.719 1.00 0.00 N ATOM 299 CA CYS A 21 -0.079 -2.495 -1.263 1.00 0.00 C ATOM 300 C CYS A 21 0.107 -3.966 -0.885 1.00 0.00 C ATOM 301 O CYS A 21 0.079 -4.835 -1.735 1.00 0.00 O ATOM 302 CB CYS A 21 -1.525 -2.059 -1.045 1.00 0.00 C ATOM 303 SG CYS A 21 -1.771 -1.663 0.705 1.00 0.00 S ATOM 0 H CYS A 21 -0.669 -2.273 -3.300 1.00 0.00 H new ATOM 0 HA CYS A 21 0.602 -1.901 -0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.752 -1.190 -1.662 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.207 -2.853 -1.350 1.00 0.00 H new ATOM 308 N LYS A 22 0.313 -4.265 0.364 1.00 0.00 N ATOM 309 CA LYS A 22 0.512 -5.692 0.748 1.00 0.00 C ATOM 310 C LYS A 22 -0.486 -6.115 1.826 1.00 0.00 C ATOM 311 O LYS A 22 -1.092 -5.289 2.470 1.00 0.00 O ATOM 312 CB LYS A 22 1.937 -5.758 1.292 1.00 0.00 C ATOM 313 CG LYS A 22 2.929 -5.807 0.130 1.00 0.00 C ATOM 314 CD LYS A 22 4.316 -6.164 0.665 1.00 0.00 C ATOM 315 CE LYS A 22 5.380 -5.770 -0.361 1.00 0.00 C ATOM 316 NZ LYS A 22 6.083 -7.041 -0.687 1.00 0.00 N ATOM 0 H LYS A 22 0.353 -3.593 1.131 1.00 0.00 H new ATOM 0 HA LYS A 22 0.357 -6.362 -0.098 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.138 -4.889 1.918 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.056 -6.640 1.922 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.609 -6.545 -0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.960 -4.843 -0.378 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.497 -5.648 1.608 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.373 -7.233 0.871 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.928 -5.329 -1.249 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.069 -5.030 0.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.830 -6.855 -1.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.508 -7.434 0.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.403 -7.723 -1.080 1.00 0.00 H new ATOM 330 N ARG A 23 -0.628 -7.403 2.031 1.00 0.00 N ATOM 331 CA ARG A 23 -1.551 -7.928 3.077 1.00 0.00 C ATOM 332 C ARG A 23 -0.728 -8.703 4.114 1.00 0.00 C ATOM 333 O ARG A 23 0.486 -8.700 4.071 1.00 0.00 O ATOM 334 CB ARG A 23 -2.541 -8.850 2.344 1.00 0.00 C ATOM 335 CG ARG A 23 -1.986 -10.276 2.206 1.00 0.00 C ATOM 336 CD ARG A 23 -2.742 -11.222 3.150 1.00 0.00 C ATOM 337 NE ARG A 23 -4.187 -10.923 2.931 1.00 0.00 N ATOM 338 CZ ARG A 23 -4.989 -10.780 3.955 1.00 0.00 C ATOM 339 NH1 ARG A 23 -5.390 -11.827 4.621 1.00 0.00 N ATOM 340 NH2 ARG A 23 -5.390 -9.589 4.310 1.00 0.00 N ATOM 0 H ARG A 23 -0.132 -8.123 1.505 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.088 -7.139 3.604 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.485 -8.877 2.888 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.754 -8.444 1.355 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.088 -10.618 1.176 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.922 -10.286 2.442 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.517 -12.265 2.925 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.458 -11.052 4.188 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.550 -10.830 1.982 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.078 -12.758 4.344 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.015 -11.715 5.419 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.078 -8.769 3.789 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.015 -9.478 5.108 1.00 0.00 H new ATOM 438 N LYS A 30 -3.214 -4.974 3.471 1.00 0.00 N ATOM 439 CA LYS A 30 -2.695 -4.671 4.841 1.00 0.00 C ATOM 440 C LYS A 30 -2.119 -3.260 4.852 1.00 0.00 C ATOM 441 O LYS A 30 -2.800 -2.313 5.176 1.00 0.00 O ATOM 442 CB LYS A 30 -1.614 -5.692 5.211 1.00 0.00 C ATOM 443 CG LYS A 30 -2.267 -6.922 5.861 1.00 0.00 C ATOM 444 CD LYS A 30 -3.200 -6.471 6.990 1.00 0.00 C ATOM 445 CE LYS A 30 -2.953 -7.319 8.239 1.00 0.00 C ATOM 446 NZ LYS A 30 -3.618 -6.576 9.346 1.00 0.00 N ATOM 0 HA LYS A 30 -3.502 -4.733 5.572 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.061 -5.990 4.320 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.896 -5.244 5.897 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.828 -7.486 5.115 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.500 -7.589 6.254 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.030 -5.418 7.215 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.239 -6.566 6.675 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.372 -8.319 8.127 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.887 -7.440 8.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.492 -7.096 10.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.194 -5.631 9.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.633 -6.482 9.140 1.00 0.00 H new ATOM 460 N ARG A 31 -0.880 -3.105 4.485 1.00 0.00 N ATOM 461 CA ARG A 31 -0.276 -1.740 4.470 1.00 0.00 C ATOM 462 C ARG A 31 0.424 -1.483 3.131 1.00 0.00 C ATOM 463 O ARG A 31 0.988 -2.378 2.536 1.00 0.00 O ATOM 464 CB ARG A 31 0.732 -1.738 5.621 1.00 0.00 C ATOM 465 CG ARG A 31 0.101 -1.079 6.851 1.00 0.00 C ATOM 466 CD ARG A 31 1.106 -0.115 7.486 1.00 0.00 C ATOM 467 NE ARG A 31 0.347 0.590 8.557 1.00 0.00 N ATOM 468 CZ ARG A 31 0.978 1.361 9.401 1.00 0.00 C ATOM 469 NH1 ARG A 31 2.139 1.860 9.078 1.00 0.00 N ATOM 470 NH2 ARG A 31 0.452 1.631 10.564 1.00 0.00 N ATOM 0 H ARG A 31 -0.258 -3.860 4.195 1.00 0.00 H new ATOM 0 HA ARG A 31 -1.024 -0.956 4.587 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.033 -2.759 5.856 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.633 -1.199 5.328 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.803 -0.542 6.565 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.195 -1.840 7.573 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.961 -0.652 7.897 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.495 0.589 6.751 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.663 0.471 8.631 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.550 1.647 8.169 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.635 2.463 9.734 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.455 1.239 10.817 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.948 2.234 11.221 1.00 0.00 H new ATOM 484 N CYS A 32 0.388 -0.268 2.650 1.00 0.00 N ATOM 485 CA CYS A 32 1.051 0.034 1.346 1.00 0.00 C ATOM 486 C CYS A 32 2.521 -0.395 1.395 1.00 0.00 C ATOM 487 O CYS A 32 3.267 0.015 2.262 1.00 0.00 O ATOM 488 CB CYS A 32 0.937 1.549 1.171 1.00 0.00 C ATOM 489 SG CYS A 32 -0.808 2.031 1.183 1.00 0.00 S ATOM 0 H CYS A 32 -0.069 0.525 3.100 1.00 0.00 H new ATOM 0 HA CYS A 32 0.588 -0.500 0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.471 2.059 1.972 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.402 1.853 0.233 1.00 0.00 H new ATOM 494 N ARG A 33 2.942 -1.224 0.476 1.00 0.00 N ATOM 495 CA ARG A 33 4.360 -1.684 0.480 1.00 0.00 C ATOM 496 C ARG A 33 4.797 -2.062 -0.939 1.00 0.00 C ATOM 497 O ARG A 33 5.390 -3.118 -1.094 1.00 0.00 O ATOM 498 CB ARG A 33 4.372 -2.914 1.391 1.00 0.00 C ATOM 499 CG ARG A 33 4.127 -2.483 2.838 1.00 0.00 C ATOM 500 CD ARG A 33 4.170 -3.705 3.757 1.00 0.00 C ATOM 501 NE ARG A 33 3.059 -3.489 4.726 1.00 0.00 N ATOM 502 CZ ARG A 33 3.207 -3.829 5.977 1.00 0.00 C ATOM 503 NH1 ARG A 33 4.178 -3.316 6.682 1.00 0.00 N ATOM 504 NH2 ARG A 33 2.382 -4.681 6.523 1.00 0.00 N ATOM 505 OXT ARG A 33 4.530 -1.291 -1.846 1.00 0.00 O ATOM 0 H ARG A 33 2.365 -1.601 -0.276 1.00 0.00 H new ATOM 0 HA ARG A 33 5.046 -0.911 0.828 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.603 -3.620 1.076 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.329 -3.429 1.311 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.882 -1.759 3.144 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.159 -1.988 2.921 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.031 -4.628 3.195 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.130 -3.784 4.267 1.00 0.00 H new ATOM 0 HE ARG A 33 2.182 -3.075 4.411 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.821 -2.649 6.255 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.294 -3.582 7.660 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.622 -5.080 5.972 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.497 -4.947 7.501 1.00 0.00 H new