USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 169 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 Set 1.1: A 6 TYR OH : rot 93:sc= 0.288 USER MOD Set 1.2: A 10 GLN :FLIP amide:sc= 0.275 F(o=-0.076,f=0.56) USER MOD Single : A 5 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0.118 USER MOD Single : A 13 HIS : no HD1:sc= -0.0323 X(o=-0.032,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -160:sc= -0.123 (180deg=-0.561) USER MOD Single : A 19 LYS NZ :NH3+ -165:sc=-0.00131 (180deg=-0.0986) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 5 6.749 0.949 1.044 1.00 0.00 N ATOM 60 CA CYS A 5 7.281 -0.072 1.939 1.00 0.00 C ATOM 61 C CYS A 5 8.664 -0.528 1.483 1.00 0.00 C ATOM 62 O CYS A 5 9.643 -0.405 2.219 1.00 0.00 O ATOM 63 CB CYS A 5 6.332 -1.270 2.001 1.00 0.00 C ATOM 64 SG CYS A 5 6.692 -2.435 3.355 1.00 0.00 S ATOM 0 HA CYS A 5 7.371 0.364 2.934 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.311 -0.905 2.112 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.378 -1.806 1.053 1.00 0.00 H new ATOM 0 HG CYS A 5 5.835 -3.412 3.326 1.00 0.00 H new ATOM 69 N TYR A 6 8.736 -1.053 0.266 1.00 0.00 N ATOM 70 CA TYR A 6 9.998 -1.530 -0.288 1.00 0.00 C ATOM 71 C TYR A 6 11.057 -0.433 -0.251 1.00 0.00 C ATOM 72 O TYR A 6 12.240 -0.703 -0.042 1.00 0.00 O ATOM 73 CB TYR A 6 9.798 -2.013 -1.726 1.00 0.00 C ATOM 74 CG TYR A 6 11.092 -2.240 -2.473 1.00 0.00 C ATOM 75 CD1 TYR A 6 11.289 -1.704 -3.740 1.00 0.00 C ATOM 76 CD2 TYR A 6 12.118 -2.992 -1.914 1.00 0.00 C ATOM 77 CE1 TYR A 6 12.469 -1.909 -4.427 1.00 0.00 C ATOM 78 CE2 TYR A 6 13.302 -3.201 -2.593 1.00 0.00 C ATOM 79 CZ TYR A 6 13.473 -2.658 -3.850 1.00 0.00 C ATOM 80 OH TYR A 6 14.651 -2.866 -4.530 1.00 0.00 O ATOM 0 H TYR A 6 7.935 -1.159 -0.357 1.00 0.00 H new ATOM 0 HA TYR A 6 10.342 -2.364 0.324 1.00 0.00 H new ATOM 0 HB2 TYR A 6 9.228 -2.942 -1.713 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.200 -1.280 -2.267 1.00 0.00 H new ATOM 0 HD1 TYR A 6 10.505 -1.117 -4.195 1.00 0.00 H new ATOM 0 HD2 TYR A 6 11.987 -3.420 -0.931 1.00 0.00 H new ATOM 0 HE1 TYR A 6 12.605 -1.485 -5.411 1.00 0.00 H new ATOM 0 HE2 TYR A 6 14.090 -3.786 -2.143 1.00 0.00 H new ATOM 0 HH TYR A 6 15.303 -2.181 -4.273 1.00 0.00 H new ATOM 90 N ARG A 7 10.624 0.807 -0.455 1.00 0.00 N ATOM 91 CA ARG A 7 11.534 1.946 -0.446 1.00 0.00 C ATOM 92 C ARG A 7 12.331 1.994 0.854 1.00 0.00 C ATOM 93 O ARG A 7 13.506 2.359 0.859 1.00 0.00 O ATOM 94 CB ARG A 7 10.755 3.250 -0.627 1.00 0.00 C ATOM 95 CG ARG A 7 10.468 3.592 -2.080 1.00 0.00 C ATOM 96 CD ARG A 7 11.564 4.464 -2.673 1.00 0.00 C ATOM 97 NE ARG A 7 11.562 4.429 -4.133 1.00 0.00 N ATOM 98 CZ ARG A 7 12.606 4.772 -4.878 1.00 0.00 C ATOM 99 NH1 ARG A 7 13.731 5.174 -4.303 1.00 0.00 N ATOM 100 NH2 ARG A 7 12.527 4.713 -6.201 1.00 0.00 N ATOM 0 H ARG A 7 9.648 1.048 -0.629 1.00 0.00 H new ATOM 0 HA ARG A 7 12.231 1.829 -1.276 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.811 3.177 -0.087 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.319 4.066 -0.175 1.00 0.00 H new ATOM 0 HG2 ARG A 7 10.378 2.674 -2.660 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.511 4.109 -2.151 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.432 5.492 -2.335 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.533 4.129 -2.304 1.00 0.00 H new ATOM 0 HE ARG A 7 10.712 4.124 -4.606 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.796 5.220 -3.286 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.532 5.437 -4.878 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.663 4.404 -6.647 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.330 4.977 -6.772 1.00 0.00 H new ATOM 114 N MET A 8 11.684 1.622 1.954 1.00 0.00 N ATOM 115 CA MET A 8 12.334 1.622 3.259 1.00 0.00 C ATOM 116 C MET A 8 13.464 0.599 3.304 1.00 0.00 C ATOM 117 O MET A 8 14.469 0.799 3.988 1.00 0.00 O ATOM 118 CB MET A 8 11.314 1.322 4.360 1.00 0.00 C ATOM 119 CG MET A 8 10.243 2.390 4.504 1.00 0.00 C ATOM 120 SD MET A 8 10.753 3.746 5.577 1.00 0.00 S ATOM 121 CE MET A 8 9.223 4.083 6.446 1.00 0.00 C ATOM 0 H MET A 8 10.711 1.317 1.967 1.00 0.00 H new ATOM 0 HA MET A 8 12.758 2.612 3.426 1.00 0.00 H new ATOM 0 HB2 MET A 8 10.836 0.365 4.150 1.00 0.00 H new ATOM 0 HB3 MET A 8 11.838 1.214 5.310 1.00 0.00 H new ATOM 0 HG2 MET A 8 9.995 2.785 3.519 1.00 0.00 H new ATOM 0 HG3 MET A 8 9.336 1.937 4.904 1.00 0.00 H new ATOM 0 HE1 MET A 8 9.377 4.901 7.149 1.00 0.00 H new ATOM 0 HE2 MET A 8 8.451 4.361 5.729 1.00 0.00 H new ATOM 0 HE3 MET A 8 8.909 3.192 6.989 1.00 0.00 H new ATOM 131 N CYS A 9 13.294 -0.497 2.572 1.00 0.00 N ATOM 132 CA CYS A 9 14.299 -1.552 2.529 1.00 0.00 C ATOM 133 C CYS A 9 15.594 -1.044 1.900 1.00 0.00 C ATOM 134 O CYS A 9 16.678 -1.540 2.205 1.00 0.00 O ATOM 135 CB CYS A 9 13.774 -2.753 1.741 1.00 0.00 C ATOM 136 SG CYS A 9 12.114 -3.307 2.247 1.00 0.00 S ATOM 0 H CYS A 9 12.469 -0.678 2.000 1.00 0.00 H new ATOM 0 HA CYS A 9 14.509 -1.861 3.553 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.753 -2.498 0.682 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.472 -3.582 1.855 1.00 0.00 H new ATOM 141 N GLN A 10 15.470 -0.054 1.023 1.00 0.00 N ATOM 142 CA GLN A 10 16.630 0.521 0.352 1.00 0.00 C ATOM 143 C GLN A 10 17.674 0.979 1.365 1.00 0.00 C ATOM 144 O GLN A 10 18.866 1.029 1.063 1.00 0.00 O ATOM 145 CB GLN A 10 16.206 1.697 -0.529 1.00 0.00 C ATOM 146 CG GLN A 10 15.179 1.326 -1.587 1.00 0.00 C ATOM 147 CD GLN A 10 15.816 0.825 -2.868 1.00 0.00 C ATOM 148 OE1 GLN A 10 15.723 -0.479 -3.105 1.00 0.00 O flip ATOM 149 NE2 GLN A 10 16.385 1.600 -3.636 1.00 0.00 N flip ATOM 0 H GLN A 10 14.579 0.367 0.760 1.00 0.00 H new ATOM 0 HA GLN A 10 17.074 -0.252 -0.276 1.00 0.00 H new ATOM 0 HB2 GLN A 10 15.796 2.484 0.103 1.00 0.00 H new ATOM 0 HB3 GLN A 10 17.088 2.109 -1.019 1.00 0.00 H new ATOM 0 HG2 GLN A 10 14.516 0.557 -1.190 1.00 0.00 H new ATOM 0 HG3 GLN A 10 14.561 2.196 -1.809 1.00 0.00 H new ATOM 0 HE21 GLN A 10 16.433 2.594 -3.414 1.00 0.00 H new ATOM 0 HE22 GLN A 10 16.809 1.248 -4.494 1.00 0.00 H new ATOM 158 N ARG A 11 17.217 1.313 2.568 1.00 0.00 N ATOM 159 CA ARG A 11 18.111 1.769 3.625 1.00 0.00 C ATOM 160 C ARG A 11 19.087 0.667 4.025 1.00 0.00 C ATOM 161 O ARG A 11 20.188 0.942 4.504 1.00 0.00 O ATOM 162 CB ARG A 11 17.305 2.218 4.845 1.00 0.00 C ATOM 163 CG ARG A 11 16.817 1.068 5.710 1.00 0.00 C ATOM 164 CD ARG A 11 15.726 1.516 6.669 1.00 0.00 C ATOM 165 NE ARG A 11 15.741 0.749 7.912 1.00 0.00 N ATOM 166 CZ ARG A 11 15.057 1.095 8.997 1.00 0.00 C ATOM 167 NH1 ARG A 11 14.307 2.189 8.992 1.00 0.00 N ATOM 168 NH2 ARG A 11 15.122 0.346 10.091 1.00 0.00 N ATOM 0 H ARG A 11 16.233 1.276 2.834 1.00 0.00 H new ATOM 0 HA ARG A 11 18.682 2.615 3.243 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.920 2.882 5.452 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.446 2.798 4.509 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.438 0.268 5.074 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.653 0.656 6.275 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.854 2.575 6.895 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.754 1.408 6.188 1.00 0.00 H new ATOM 0 HE ARG A 11 16.308 -0.098 7.949 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.254 2.767 8.153 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.783 2.452 9.827 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.698 -0.496 10.099 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.596 0.613 10.924 1.00 0.00 H new ATOM 182 N TYR A 12 18.677 -0.581 3.824 1.00 0.00 N ATOM 183 CA TYR A 12 19.514 -1.725 4.167 1.00 0.00 C ATOM 184 C TYR A 12 20.498 -2.035 3.043 1.00 0.00 C ATOM 185 O TYR A 12 20.127 -2.079 1.870 1.00 0.00 O ATOM 186 CB TYR A 12 18.645 -2.951 4.452 1.00 0.00 C ATOM 187 CG TYR A 12 17.835 -2.837 5.723 1.00 0.00 C ATOM 188 CD1 TYR A 12 16.449 -2.740 5.680 1.00 0.00 C ATOM 189 CD2 TYR A 12 18.454 -2.825 6.966 1.00 0.00 C ATOM 190 CE1 TYR A 12 15.704 -2.634 6.839 1.00 0.00 C ATOM 191 CE2 TYR A 12 17.717 -2.722 8.130 1.00 0.00 C ATOM 192 CZ TYR A 12 16.343 -2.627 8.061 1.00 0.00 C ATOM 193 OH TYR A 12 15.605 -2.522 9.218 1.00 0.00 O ATOM 0 H TYR A 12 17.771 -0.826 3.425 1.00 0.00 H new ATOM 0 HA TYR A 12 20.081 -1.474 5.063 1.00 0.00 H new ATOM 0 HB2 TYR A 12 17.968 -3.109 3.613 1.00 0.00 H new ATOM 0 HB3 TYR A 12 19.284 -3.832 4.516 1.00 0.00 H new ATOM 0 HD1 TYR A 12 15.946 -2.748 4.724 1.00 0.00 H new ATOM 0 HD2 TYR A 12 19.530 -2.897 7.024 1.00 0.00 H new ATOM 0 HE1 TYR A 12 14.628 -2.557 6.788 1.00 0.00 H new ATOM 0 HE2 TYR A 12 18.214 -2.716 9.089 1.00 0.00 H new ATOM 0 HH TYR A 12 16.206 -2.533 9.992 1.00 0.00 H new ATOM 203 N HIS A 13 21.757 -2.250 3.412 1.00 0.00 N ATOM 204 CA HIS A 13 22.797 -2.557 2.436 1.00 0.00 C ATOM 205 C HIS A 13 22.961 -4.066 2.274 1.00 0.00 C ATOM 206 O HIS A 13 23.363 -4.545 1.214 1.00 0.00 O ATOM 207 CB HIS A 13 24.126 -1.932 2.862 1.00 0.00 C ATOM 208 CG HIS A 13 24.166 -0.443 2.701 1.00 0.00 C ATOM 209 ND1 HIS A 13 25.339 0.282 2.694 1.00 0.00 N ATOM 210 CD2 HIS A 13 23.168 0.457 2.538 1.00 0.00 C ATOM 211 CE1 HIS A 13 25.060 1.564 2.536 1.00 0.00 C ATOM 212 NE2 HIS A 13 23.750 1.696 2.438 1.00 0.00 N ATOM 0 H HIS A 13 22.081 -2.217 4.378 1.00 0.00 H new ATOM 0 HA HIS A 13 22.496 -2.136 1.477 1.00 0.00 H new ATOM 0 HB2 HIS A 13 24.318 -2.182 3.906 1.00 0.00 H new ATOM 0 HB3 HIS A 13 24.931 -2.375 2.275 1.00 0.00 H new ATOM 0 HD2 HIS A 13 22.111 0.240 2.495 1.00 0.00 H new ATOM 0 HE1 HIS A 13 25.781 2.367 2.494 1.00 0.00 H new ATOM 0 HE2 HIS A 13 23.251 2.576 2.309 1.00 0.00 H new ATOM 220 N ASP A 14 22.647 -4.807 3.330 1.00 0.00 N ATOM 221 CA ASP A 14 22.758 -6.261 3.304 1.00 0.00 C ATOM 222 C ASP A 14 21.639 -6.877 2.472 1.00 0.00 C ATOM 223 O ASP A 14 20.458 -6.703 2.775 1.00 0.00 O ATOM 224 CB ASP A 14 22.721 -6.822 4.727 1.00 0.00 C ATOM 225 CG ASP A 14 24.009 -7.526 5.106 1.00 0.00 C ATOM 226 OD1 ASP A 14 24.468 -7.348 6.253 1.00 0.00 O ATOM 227 OD2 ASP A 14 24.557 -8.257 4.255 1.00 0.00 O ATOM 0 H ASP A 14 22.313 -4.425 4.215 1.00 0.00 H new ATOM 0 HA ASP A 14 23.712 -6.520 2.844 1.00 0.00 H new ATOM 0 HB2 ASP A 14 22.534 -6.010 5.430 1.00 0.00 H new ATOM 0 HB3 ASP A 14 21.889 -7.520 4.818 1.00 0.00 H new ATOM 232 N ARG A 15 22.017 -7.597 1.421 1.00 0.00 N ATOM 233 CA ARG A 15 21.045 -8.237 0.543 1.00 0.00 C ATOM 234 C ARG A 15 20.054 -9.073 1.347 1.00 0.00 C ATOM 235 O ARG A 15 18.879 -9.171 0.993 1.00 0.00 O ATOM 236 CB ARG A 15 21.757 -9.120 -0.484 1.00 0.00 C ATOM 237 CG ARG A 15 21.038 -9.199 -1.821 1.00 0.00 C ATOM 238 CD ARG A 15 21.669 -10.241 -2.732 1.00 0.00 C ATOM 239 NE ARG A 15 22.830 -9.714 -3.445 1.00 0.00 N ATOM 240 CZ ARG A 15 23.726 -10.479 -4.057 1.00 0.00 C ATOM 241 NH1 ARG A 15 23.596 -11.799 -4.044 1.00 0.00 N ATOM 242 NH2 ARG A 15 24.755 -9.925 -4.685 1.00 0.00 N ATOM 0 H ARG A 15 22.990 -7.752 1.157 1.00 0.00 H new ATOM 0 HA ARG A 15 20.495 -7.455 0.021 1.00 0.00 H new ATOM 0 HB2 ARG A 15 22.764 -8.736 -0.645 1.00 0.00 H new ATOM 0 HB3 ARG A 15 21.861 -10.126 -0.077 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.989 -9.445 -1.657 1.00 0.00 H new ATOM 0 HG3 ARG A 15 21.065 -8.224 -2.308 1.00 0.00 H new ATOM 0 HD2 ARG A 15 21.969 -11.106 -2.140 1.00 0.00 H new ATOM 0 HD3 ARG A 15 20.929 -10.589 -3.452 1.00 0.00 H new ATOM 0 HE ARG A 15 22.959 -8.703 -3.474 1.00 0.00 H new ATOM 0 HH11 ARG A 15 22.806 -12.229 -3.563 1.00 0.00 H new ATOM 0 HH12 ARG A 15 24.286 -12.384 -4.515 1.00 0.00 H new ATOM 0 HH21 ARG A 15 24.858 -8.910 -4.698 1.00 0.00 H new ATOM 0 HH22 ARG A 15 25.443 -10.514 -5.155 1.00 0.00 H new ATOM 256 N ARG A 16 20.535 -9.673 2.431 1.00 0.00 N ATOM 257 CA ARG A 16 19.692 -10.501 3.284 1.00 0.00 C ATOM 258 C ARG A 16 18.597 -9.666 3.942 1.00 0.00 C ATOM 259 O ARG A 16 17.453 -10.103 4.053 1.00 0.00 O ATOM 260 CB ARG A 16 20.537 -11.190 4.357 1.00 0.00 C ATOM 261 CG ARG A 16 21.600 -12.117 3.793 1.00 0.00 C ATOM 262 CD ARG A 16 22.078 -13.117 4.835 1.00 0.00 C ATOM 263 NE ARG A 16 23.347 -13.734 4.460 1.00 0.00 N ATOM 264 CZ ARG A 16 24.505 -13.083 4.444 1.00 0.00 C ATOM 265 NH1 ARG A 16 24.553 -11.801 4.781 1.00 0.00 N ATOM 266 NH2 ARG A 16 25.618 -13.714 4.092 1.00 0.00 N ATOM 0 H ARG A 16 21.505 -9.601 2.739 1.00 0.00 H new ATOM 0 HA ARG A 16 19.220 -11.260 2.660 1.00 0.00 H new ATOM 0 HB2 ARG A 16 21.019 -10.430 4.971 1.00 0.00 H new ATOM 0 HB3 ARG A 16 19.880 -11.761 5.013 1.00 0.00 H new ATOM 0 HG2 ARG A 16 21.199 -12.651 2.932 1.00 0.00 H new ATOM 0 HG3 ARG A 16 22.446 -11.529 3.437 1.00 0.00 H new ATOM 0 HD2 ARG A 16 22.189 -12.614 5.796 1.00 0.00 H new ATOM 0 HD3 ARG A 16 21.323 -13.892 4.967 1.00 0.00 H new ATOM 0 HE ARG A 16 23.344 -14.719 4.196 1.00 0.00 H new ATOM 0 HH11 ARG A 16 23.700 -11.313 5.053 1.00 0.00 H new ATOM 0 HH12 ARG A 16 25.443 -11.303 4.768 1.00 0.00 H new ATOM 0 HH21 ARG A 16 25.585 -14.700 3.833 1.00 0.00 H new ATOM 0 HH22 ARG A 16 26.506 -13.213 4.080 1.00 0.00 H new ATOM 280 N GLU A 17 18.958 -8.462 4.375 1.00 0.00 N ATOM 281 CA GLU A 17 18.007 -7.567 5.023 1.00 0.00 C ATOM 282 C GLU A 17 17.062 -6.944 3.999 1.00 0.00 C ATOM 283 O GLU A 17 15.883 -6.725 4.277 1.00 0.00 O ATOM 284 CB GLU A 17 18.746 -6.466 5.786 1.00 0.00 C ATOM 285 CG GLU A 17 19.164 -6.874 7.189 1.00 0.00 C ATOM 286 CD GLU A 17 18.055 -6.684 8.207 1.00 0.00 C ATOM 287 OE1 GLU A 17 17.114 -5.915 7.920 1.00 0.00 O ATOM 288 OE2 GLU A 17 18.130 -7.302 9.289 1.00 0.00 O ATOM 0 H GLU A 17 19.902 -8.084 4.289 1.00 0.00 H new ATOM 0 HA GLU A 17 17.417 -8.154 5.727 1.00 0.00 H new ATOM 0 HB2 GLU A 17 19.632 -6.176 5.222 1.00 0.00 H new ATOM 0 HB3 GLU A 17 18.106 -5.586 5.848 1.00 0.00 H new ATOM 0 HG2 GLU A 17 19.471 -7.920 7.183 1.00 0.00 H new ATOM 0 HG3 GLU A 17 20.033 -6.288 7.490 1.00 0.00 H new ATOM 295 N LYS A 18 17.589 -6.661 2.812 1.00 0.00 N ATOM 296 CA LYS A 18 16.795 -6.064 1.745 1.00 0.00 C ATOM 297 C LYS A 18 15.703 -7.022 1.279 1.00 0.00 C ATOM 298 O LYS A 18 14.517 -6.692 1.313 1.00 0.00 O ATOM 299 CB LYS A 18 17.692 -5.684 0.565 1.00 0.00 C ATOM 300 CG LYS A 18 17.393 -4.309 -0.008 1.00 0.00 C ATOM 301 CD LYS A 18 16.427 -4.392 -1.178 1.00 0.00 C ATOM 302 CE LYS A 18 17.094 -4.980 -2.412 1.00 0.00 C ATOM 303 NZ LYS A 18 18.262 -4.167 -2.851 1.00 0.00 N ATOM 0 H LYS A 18 18.563 -6.836 2.565 1.00 0.00 H new ATOM 0 HA LYS A 18 16.322 -5.164 2.138 1.00 0.00 H new ATOM 0 HB2 LYS A 18 18.733 -5.716 0.886 1.00 0.00 H new ATOM 0 HB3 LYS A 18 17.578 -6.429 -0.222 1.00 0.00 H new ATOM 0 HG2 LYS A 18 16.970 -3.673 0.770 1.00 0.00 H new ATOM 0 HG3 LYS A 18 18.321 -3.840 -0.334 1.00 0.00 H new ATOM 0 HD2 LYS A 18 15.569 -5.005 -0.900 1.00 0.00 H new ATOM 0 HD3 LYS A 18 16.047 -3.397 -1.408 1.00 0.00 H new ATOM 0 HE2 LYS A 18 17.420 -5.998 -2.199 1.00 0.00 H new ATOM 0 HE3 LYS A 18 16.368 -5.041 -3.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 18.479 -4.380 -3.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 18.038 -3.156 -2.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 19.087 -4.397 -2.260 1.00 0.00 H new ATOM 317 N LYS A 19 16.110 -8.209 0.844 1.00 0.00 N ATOM 318 CA LYS A 19 15.167 -9.217 0.373 1.00 0.00 C ATOM 319 C LYS A 19 14.108 -9.507 1.431 1.00 0.00 C ATOM 320 O LYS A 19 12.911 -9.468 1.149 1.00 0.00 O ATOM 321 CB LYS A 19 15.907 -10.506 0.009 1.00 0.00 C ATOM 322 CG LYS A 19 15.028 -11.539 -0.675 1.00 0.00 C ATOM 323 CD LYS A 19 14.424 -10.995 -1.959 1.00 0.00 C ATOM 324 CE LYS A 19 13.944 -12.116 -2.868 1.00 0.00 C ATOM 325 NZ LYS A 19 15.080 -12.829 -3.516 1.00 0.00 N ATOM 0 H LYS A 19 17.088 -8.497 0.808 1.00 0.00 H new ATOM 0 HA LYS A 19 14.670 -8.828 -0.516 1.00 0.00 H new ATOM 0 HB2 LYS A 19 16.744 -10.262 -0.646 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.328 -10.942 0.915 1.00 0.00 H new ATOM 0 HG2 LYS A 19 15.617 -12.429 -0.897 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.231 -11.845 0.002 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.589 -10.337 -1.719 1.00 0.00 H new ATOM 0 HD3 LYS A 19 15.165 -10.392 -2.484 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.353 -12.825 -2.289 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.288 -11.706 -3.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.724 -13.403 -4.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.767 -12.135 -3.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.544 -13.448 -2.820 1.00 0.00 H new ATOM 339 N GLN A 20 14.557 -9.797 2.648 1.00 0.00 N ATOM 340 CA GLN A 20 13.646 -10.093 3.747 1.00 0.00 C ATOM 341 C GLN A 20 12.637 -8.965 3.936 1.00 0.00 C ATOM 342 O GLN A 20 11.440 -9.209 4.090 1.00 0.00 O ATOM 343 CB GLN A 20 14.430 -10.314 5.042 1.00 0.00 C ATOM 344 CG GLN A 20 13.554 -10.677 6.230 1.00 0.00 C ATOM 345 CD GLN A 20 14.287 -10.562 7.552 1.00 0.00 C ATOM 346 OE1 GLN A 20 15.362 -11.135 7.731 1.00 0.00 O ATOM 347 NE2 GLN A 20 13.708 -9.819 8.487 1.00 0.00 N ATOM 0 H GLN A 20 15.545 -9.833 2.898 1.00 0.00 H new ATOM 0 HA GLN A 20 13.102 -11.005 3.500 1.00 0.00 H new ATOM 0 HB2 GLN A 20 15.160 -11.108 4.884 1.00 0.00 H new ATOM 0 HB3 GLN A 20 14.989 -9.409 5.277 1.00 0.00 H new ATOM 0 HG2 GLN A 20 12.681 -10.025 6.245 1.00 0.00 H new ATOM 0 HG3 GLN A 20 13.189 -11.697 6.109 1.00 0.00 H new ATOM 0 HE21 GLN A 20 12.816 -9.362 8.296 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.155 -9.705 9.397 1.00 0.00 H new ATOM 356 N CYS A 21 13.127 -7.730 3.924 1.00 0.00 N ATOM 357 CA CYS A 21 12.269 -6.564 4.095 1.00 0.00 C ATOM 358 C CYS A 21 11.302 -6.425 2.924 1.00 0.00 C ATOM 359 O CYS A 21 10.135 -6.074 3.105 1.00 0.00 O ATOM 360 CB CYS A 21 13.116 -5.297 4.226 1.00 0.00 C ATOM 361 SG CYS A 21 12.151 -3.752 4.202 1.00 0.00 S ATOM 0 H CYS A 21 14.115 -7.511 3.797 1.00 0.00 H new ATOM 0 HA CYS A 21 11.689 -6.700 5.008 1.00 0.00 H new ATOM 0 HB2 CYS A 21 13.681 -5.345 5.157 1.00 0.00 H new ATOM 0 HB3 CYS A 21 13.842 -5.272 3.413 1.00 0.00 H new ATOM 366 N LYS A 22 11.794 -6.701 1.721 1.00 0.00 N ATOM 367 CA LYS A 22 10.974 -6.608 0.519 1.00 0.00 C ATOM 368 C LYS A 22 9.851 -7.639 0.545 1.00 0.00 C ATOM 369 O LYS A 22 8.688 -7.298 0.760 1.00 0.00 O ATOM 370 CB LYS A 22 11.837 -6.811 -0.729 1.00 0.00 C ATOM 371 CG LYS A 22 11.031 -7.005 -2.001 1.00 0.00 C ATOM 372 CD LYS A 22 11.715 -6.366 -3.198 1.00 0.00 C ATOM 373 CE LYS A 22 10.711 -5.683 -4.114 1.00 0.00 C ATOM 374 NZ LYS A 22 10.041 -6.653 -5.024 1.00 0.00 N ATOM 0 H LYS A 22 12.757 -6.991 1.553 1.00 0.00 H new ATOM 0 HA LYS A 22 10.530 -5.613 0.489 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.492 -5.948 -0.852 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.479 -7.679 -0.579 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.892 -8.070 -2.186 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.039 -6.572 -1.874 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.449 -5.638 -2.853 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.260 -7.127 -3.757 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.960 -5.171 -3.512 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.219 -4.921 -4.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.365 -6.148 -5.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.755 -7.123 -5.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.535 -7.366 -4.460 1.00 0.00 H new ATOM 388 N GLU A 23 10.206 -8.902 0.328 1.00 0.00 N ATOM 389 CA GLU A 23 9.227 -9.982 0.328 1.00 0.00 C ATOM 390 C GLU A 23 8.431 -9.994 1.630 1.00 0.00 C ATOM 391 O GLU A 23 7.213 -10.164 1.624 1.00 0.00 O ATOM 392 CB GLU A 23 9.921 -11.330 0.128 1.00 0.00 C ATOM 393 CG GLU A 23 8.968 -12.459 -0.227 1.00 0.00 C ATOM 394 CD GLU A 23 9.603 -13.494 -1.135 1.00 0.00 C ATOM 395 OE1 GLU A 23 10.825 -13.723 -1.010 1.00 0.00 O ATOM 396 OE2 GLU A 23 8.880 -14.075 -1.971 1.00 0.00 O ATOM 0 H GLU A 23 11.165 -9.202 0.150 1.00 0.00 H new ATOM 0 HA GLU A 23 8.536 -9.812 -0.498 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.665 -11.232 -0.662 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.457 -11.592 1.040 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.628 -12.944 0.688 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.086 -12.045 -0.715 1.00 0.00 H new