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 180:sc= 0 USER MOD Set 1.2: A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl -126:sc= 0 (180deg=-0.873) USER MOD Single : A 10 GLN : amide:sc= -0.0243 K(o=-0.024,f=-2.1) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.204 X(o=-0.2,f=-0.036) USER MOD Single : A 19 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00213) USER MOD Single : A 20 GLN : amide:sc= -0.133 X(o=-0.13,f=-0.13) USER MOD Single : A 22 LYS NZ :NH3+ -162:sc= 1.32 (180deg=1.12) USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 5 6.815 0.558 1.444 1.00 0.00 N ATOM 60 CA CYS A 5 7.465 -0.398 2.333 1.00 0.00 C ATOM 61 C CYS A 5 8.829 -0.809 1.785 1.00 0.00 C ATOM 62 O CYS A 5 9.852 -0.643 2.450 1.00 0.00 O ATOM 63 CB CYS A 5 6.584 -1.635 2.518 1.00 0.00 C ATOM 64 SG CYS A 5 6.692 -2.383 4.175 1.00 0.00 S ATOM 0 HA CYS A 5 7.611 0.084 3.300 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.547 -1.362 2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.864 -2.382 1.775 1.00 0.00 H new ATOM 0 HG CYS A 5 5.911 -3.420 4.235 1.00 0.00 H new ATOM 69 N TYR A 6 8.835 -1.345 0.569 1.00 0.00 N ATOM 70 CA TYR A 6 10.072 -1.781 -0.067 1.00 0.00 C ATOM 71 C TYR A 6 11.091 -0.648 -0.111 1.00 0.00 C ATOM 72 O TYR A 6 12.294 -0.874 0.023 1.00 0.00 O ATOM 73 CB TYR A 6 9.790 -2.285 -1.484 1.00 0.00 C ATOM 74 CG TYR A 6 11.038 -2.483 -2.315 1.00 0.00 C ATOM 75 CD1 TYR A 6 12.109 -3.223 -1.830 1.00 0.00 C ATOM 76 CD2 TYR A 6 11.146 -1.930 -3.585 1.00 0.00 C ATOM 77 CE1 TYR A 6 13.252 -3.406 -2.585 1.00 0.00 C ATOM 78 CE2 TYR A 6 12.283 -2.109 -4.348 1.00 0.00 C ATOM 79 CZ TYR A 6 13.334 -2.847 -3.843 1.00 0.00 C ATOM 80 OH TYR A 6 14.469 -3.027 -4.600 1.00 0.00 O ATOM 0 H TYR A 6 7.997 -1.488 0.005 1.00 0.00 H new ATOM 0 HA TYR A 6 10.488 -2.596 0.526 1.00 0.00 H new ATOM 0 HB2 TYR A 6 9.250 -3.230 -1.424 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.135 -1.575 -1.990 1.00 0.00 H new ATOM 0 HD1 TYR A 6 12.047 -3.663 -0.846 1.00 0.00 H new ATOM 0 HD2 TYR A 6 10.326 -1.350 -3.982 1.00 0.00 H new ATOM 0 HE1 TYR A 6 14.076 -3.983 -2.192 1.00 0.00 H new ATOM 0 HE2 TYR A 6 12.349 -1.674 -5.334 1.00 0.00 H new ATOM 0 HH TYR A 6 14.364 -2.570 -5.460 1.00 0.00 H new ATOM 90 N ARG A 7 10.601 0.573 -0.300 1.00 0.00 N ATOM 91 CA ARG A 7 11.469 1.743 -0.363 1.00 0.00 C ATOM 92 C ARG A 7 12.346 1.837 0.882 1.00 0.00 C ATOM 93 O ARG A 7 13.504 2.246 0.808 1.00 0.00 O ATOM 94 CB ARG A 7 10.633 3.017 -0.508 1.00 0.00 C ATOM 95 CG ARG A 7 10.176 3.286 -1.932 1.00 0.00 C ATOM 96 CD ARG A 7 9.293 4.522 -2.010 1.00 0.00 C ATOM 97 NE ARG A 7 9.873 5.655 -1.293 1.00 0.00 N ATOM 98 CZ ARG A 7 10.870 6.393 -1.768 1.00 0.00 C ATOM 99 NH1 ARG A 7 11.395 6.119 -2.954 1.00 0.00 N ATOM 100 NH2 ARG A 7 11.344 7.407 -1.056 1.00 0.00 N ATOM 0 H ARG A 7 9.608 0.778 -0.412 1.00 0.00 H new ATOM 0 HA ARG A 7 12.115 1.639 -1.235 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.758 2.943 0.138 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.217 3.867 -0.156 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.046 3.418 -2.576 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.629 2.422 -2.309 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.141 4.794 -3.055 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.312 4.293 -1.594 1.00 0.00 H new ATOM 0 HE ARG A 7 9.491 5.892 -0.377 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.033 5.340 -3.504 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.161 6.687 -3.316 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.943 7.621 -0.143 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.110 7.973 -1.422 1.00 0.00 H new ATOM 114 N MET A 8 11.785 1.456 2.025 1.00 0.00 N ATOM 115 CA MET A 8 12.517 1.496 3.286 1.00 0.00 C ATOM 116 C MET A 8 13.687 0.518 3.268 1.00 0.00 C ATOM 117 O MET A 8 14.723 0.762 3.886 1.00 0.00 O ATOM 118 CB MET A 8 11.583 1.171 4.453 1.00 0.00 C ATOM 119 CG MET A 8 12.269 1.205 5.809 1.00 0.00 C ATOM 120 SD MET A 8 12.739 2.873 6.307 1.00 0.00 S ATOM 121 CE MET A 8 13.256 2.588 7.998 1.00 0.00 C ATOM 0 H MET A 8 10.827 1.116 2.104 1.00 0.00 H new ATOM 0 HA MET A 8 12.912 2.504 3.416 1.00 0.00 H new ATOM 0 HB2 MET A 8 10.757 1.882 4.455 1.00 0.00 H new ATOM 0 HB3 MET A 8 11.152 0.182 4.298 1.00 0.00 H new ATOM 0 HG2 MET A 8 11.603 0.780 6.560 1.00 0.00 H new ATOM 0 HG3 MET A 8 13.158 0.575 5.778 1.00 0.00 H new ATOM 0 HE1 MET A 8 12.711 3.258 8.663 1.00 0.00 H new ATOM 0 HE2 MET A 8 13.046 1.554 8.273 1.00 0.00 H new ATOM 0 HE3 MET A 8 14.326 2.778 8.088 1.00 0.00 H new ATOM 131 N CYS A 9 13.514 -0.591 2.555 1.00 0.00 N ATOM 132 CA CYS A 9 14.554 -1.607 2.457 1.00 0.00 C ATOM 133 C CYS A 9 15.786 -1.057 1.743 1.00 0.00 C ATOM 134 O CYS A 9 16.906 -1.507 1.983 1.00 0.00 O ATOM 135 CB CYS A 9 14.027 -2.836 1.714 1.00 0.00 C ATOM 136 SG CYS A 9 12.425 -3.446 2.329 1.00 0.00 S ATOM 0 H CYS A 9 12.663 -0.808 2.037 1.00 0.00 H new ATOM 0 HA CYS A 9 14.840 -1.897 3.468 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.929 -2.593 0.656 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.762 -3.637 1.791 1.00 0.00 H new ATOM 141 N GLN A 10 15.569 -0.082 0.867 1.00 0.00 N ATOM 142 CA GLN A 10 16.661 0.529 0.118 1.00 0.00 C ATOM 143 C GLN A 10 17.748 1.037 1.059 1.00 0.00 C ATOM 144 O GLN A 10 18.919 1.118 0.686 1.00 0.00 O ATOM 145 CB GLN A 10 16.137 1.679 -0.743 1.00 0.00 C ATOM 146 CG GLN A 10 15.156 1.237 -1.817 1.00 0.00 C ATOM 147 CD GLN A 10 15.846 0.646 -3.030 1.00 0.00 C ATOM 148 OE1 GLN A 10 17.034 0.322 -2.986 1.00 0.00 O ATOM 149 NE2 GLN A 10 15.104 0.500 -4.121 1.00 0.00 N ATOM 0 H GLN A 10 14.647 0.302 0.658 1.00 0.00 H new ATOM 0 HA GLN A 10 17.094 -0.232 -0.531 1.00 0.00 H new ATOM 0 HB2 GLN A 10 15.652 2.412 -0.099 1.00 0.00 H new ATOM 0 HB3 GLN A 10 16.981 2.180 -1.217 1.00 0.00 H new ATOM 0 HG2 GLN A 10 14.472 0.499 -1.397 1.00 0.00 H new ATOM 0 HG3 GLN A 10 14.553 2.091 -2.127 1.00 0.00 H new ATOM 0 HE21 GLN A 10 14.124 0.782 -4.113 1.00 0.00 H new ATOM 0 HE22 GLN A 10 15.514 0.106 -4.968 1.00 0.00 H new ATOM 158 N ARG A 11 17.354 1.380 2.281 1.00 0.00 N ATOM 159 CA ARG A 11 18.295 1.882 3.275 1.00 0.00 C ATOM 160 C ARG A 11 19.325 0.815 3.637 1.00 0.00 C ATOM 161 O ARG A 11 20.444 1.131 4.040 1.00 0.00 O ATOM 162 CB ARG A 11 17.549 2.332 4.533 1.00 0.00 C ATOM 163 CG ARG A 11 17.124 1.184 5.433 1.00 0.00 C ATOM 164 CD ARG A 11 18.140 0.937 6.538 1.00 0.00 C ATOM 165 NE ARG A 11 17.862 1.740 7.726 1.00 0.00 N ATOM 166 CZ ARG A 11 16.855 1.498 8.557 1.00 0.00 C ATOM 167 NH1 ARG A 11 16.033 0.482 8.331 1.00 0.00 N ATOM 168 NH2 ARG A 11 16.667 2.273 9.618 1.00 0.00 N ATOM 0 H ARG A 11 16.389 1.319 2.607 1.00 0.00 H new ATOM 0 HA ARG A 11 18.818 2.736 2.845 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.187 3.010 5.100 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.665 2.898 4.238 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.152 1.406 5.874 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.005 0.279 4.838 1.00 0.00 H new ATOM 0 HD2 ARG A 11 18.135 -0.120 6.805 1.00 0.00 H new ATOM 0 HD3 ARG A 11 19.140 1.168 6.170 1.00 0.00 H new ATOM 0 HE ARG A 11 18.475 2.530 7.928 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.173 -0.116 7.517 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.260 0.299 8.971 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.296 3.056 9.796 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.893 2.086 10.255 1.00 0.00 H new ATOM 182 N TYR A 12 18.938 -0.447 3.490 1.00 0.00 N ATOM 183 CA TYR A 12 19.826 -1.560 3.804 1.00 0.00 C ATOM 184 C TYR A 12 20.746 -1.870 2.627 1.00 0.00 C ATOM 185 O TYR A 12 20.292 -2.027 1.493 1.00 0.00 O ATOM 186 CB TYR A 12 19.012 -2.802 4.171 1.00 0.00 C ATOM 187 CG TYR A 12 18.316 -2.695 5.509 1.00 0.00 C ATOM 188 CD1 TYR A 12 19.045 -2.579 6.686 1.00 0.00 C ATOM 189 CD2 TYR A 12 16.929 -2.713 5.596 1.00 0.00 C ATOM 190 CE1 TYR A 12 18.413 -2.483 7.911 1.00 0.00 C ATOM 191 CE2 TYR A 12 16.289 -2.615 6.816 1.00 0.00 C ATOM 192 CZ TYR A 12 17.036 -2.501 7.971 1.00 0.00 C ATOM 193 OH TYR A 12 16.402 -2.405 9.188 1.00 0.00 O ATOM 0 H TYR A 12 18.015 -0.725 3.155 1.00 0.00 H new ATOM 0 HA TYR A 12 20.441 -1.272 4.657 1.00 0.00 H new ATOM 0 HB2 TYR A 12 18.266 -2.980 3.396 1.00 0.00 H new ATOM 0 HB3 TYR A 12 19.673 -3.669 4.183 1.00 0.00 H new ATOM 0 HD1 TYR A 12 20.124 -2.564 6.643 1.00 0.00 H new ATOM 0 HD2 TYR A 12 16.342 -2.805 4.694 1.00 0.00 H new ATOM 0 HE1 TYR A 12 18.995 -2.394 8.817 1.00 0.00 H new ATOM 0 HE2 TYR A 12 15.210 -2.627 6.866 1.00 0.00 H new ATOM 0 HH TYR A 12 15.432 -2.432 9.054 1.00 0.00 H new ATOM 203 N HIS A 13 22.043 -1.959 2.906 1.00 0.00 N ATOM 204 CA HIS A 13 23.029 -2.253 1.871 1.00 0.00 C ATOM 205 C HIS A 13 23.238 -3.758 1.732 1.00 0.00 C ATOM 206 O HIS A 13 23.592 -4.248 0.659 1.00 0.00 O ATOM 207 CB HIS A 13 24.357 -1.569 2.195 1.00 0.00 C ATOM 208 CG HIS A 13 24.414 -0.135 1.765 1.00 0.00 C ATOM 209 ND1 HIS A 13 25.211 0.805 2.383 1.00 0.00 N ATOM 210 CD2 HIS A 13 23.767 0.517 0.771 1.00 0.00 C ATOM 211 CE1 HIS A 13 25.051 1.974 1.788 1.00 0.00 C ATOM 212 NE2 HIS A 13 24.180 1.826 0.806 1.00 0.00 N ATOM 0 H HIS A 13 22.435 -1.832 3.839 1.00 0.00 H new ATOM 0 HA HIS A 13 22.652 -1.868 0.924 1.00 0.00 H new ATOM 0 HB2 HIS A 13 24.532 -1.625 3.269 1.00 0.00 H new ATOM 0 HB3 HIS A 13 25.166 -2.117 1.712 1.00 0.00 H new ATOM 0 HD2 HIS A 13 23.058 0.088 0.079 1.00 0.00 H new ATOM 0 HE1 HIS A 13 25.548 2.894 2.059 1.00 0.00 H new ATOM 0 HE2 HIS A 13 23.865 2.564 0.176 1.00 0.00 H new ATOM 220 N ASP A 14 23.018 -4.484 2.822 1.00 0.00 N ATOM 221 CA ASP A 14 23.183 -5.933 2.821 1.00 0.00 C ATOM 222 C ASP A 14 22.037 -6.609 2.074 1.00 0.00 C ATOM 223 O ASP A 14 20.872 -6.465 2.443 1.00 0.00 O ATOM 224 CB ASP A 14 23.254 -6.461 4.255 1.00 0.00 C ATOM 225 CG ASP A 14 24.589 -7.109 4.567 1.00 0.00 C ATOM 226 OD1 ASP A 14 25.427 -6.456 5.224 1.00 0.00 O ATOM 227 OD2 ASP A 14 24.794 -8.270 4.156 1.00 0.00 O ATOM 0 H ASP A 14 22.725 -4.093 3.718 1.00 0.00 H new ATOM 0 HA ASP A 14 24.116 -6.167 2.309 1.00 0.00 H new ATOM 0 HB2 ASP A 14 23.080 -5.640 4.951 1.00 0.00 H new ATOM 0 HB3 ASP A 14 22.456 -7.186 4.412 1.00 0.00 H new ATOM 232 N ARG A 15 22.378 -7.346 1.022 1.00 0.00 N ATOM 233 CA ARG A 15 21.378 -8.043 0.221 1.00 0.00 C ATOM 234 C ARG A 15 20.466 -8.889 1.106 1.00 0.00 C ATOM 235 O ARG A 15 19.275 -9.031 0.829 1.00 0.00 O ATOM 236 CB ARG A 15 22.057 -8.929 -0.824 1.00 0.00 C ATOM 237 CG ARG A 15 22.972 -8.166 -1.768 1.00 0.00 C ATOM 238 CD ARG A 15 23.576 -9.082 -2.821 1.00 0.00 C ATOM 239 NE ARG A 15 22.695 -9.247 -3.973 1.00 0.00 N ATOM 240 CZ ARG A 15 23.023 -9.943 -5.056 1.00 0.00 C ATOM 241 NH1 ARG A 15 24.207 -10.536 -5.133 1.00 0.00 N ATOM 242 NH2 ARG A 15 22.167 -10.047 -6.064 1.00 0.00 N ATOM 0 H ARG A 15 23.339 -7.476 0.704 1.00 0.00 H new ATOM 0 HA ARG A 15 20.770 -7.294 -0.288 1.00 0.00 H new ATOM 0 HB2 ARG A 15 22.636 -9.699 -0.314 1.00 0.00 H new ATOM 0 HB3 ARG A 15 21.291 -9.440 -1.408 1.00 0.00 H new ATOM 0 HG2 ARG A 15 22.410 -7.370 -2.256 1.00 0.00 H new ATOM 0 HG3 ARG A 15 23.770 -7.690 -1.198 1.00 0.00 H new ATOM 0 HD2 ARG A 15 24.532 -8.674 -3.151 1.00 0.00 H new ATOM 0 HD3 ARG A 15 23.781 -10.057 -2.379 1.00 0.00 H new ATOM 0 HE ARG A 15 21.777 -8.803 -3.945 1.00 0.00 H new ATOM 0 HH11 ARG A 15 24.868 -10.458 -4.360 1.00 0.00 H new ATOM 0 HH12 ARG A 15 24.457 -11.070 -5.965 1.00 0.00 H new ATOM 0 HH21 ARG A 15 21.256 -9.592 -6.008 1.00 0.00 H new ATOM 0 HH22 ARG A 15 22.420 -10.582 -6.895 1.00 0.00 H new ATOM 256 N ARG A 16 21.035 -9.448 2.169 1.00 0.00 N ATOM 257 CA ARG A 16 20.274 -10.281 3.092 1.00 0.00 C ATOM 258 C ARG A 16 19.198 -9.463 3.802 1.00 0.00 C ATOM 259 O ARG A 16 18.082 -9.937 4.010 1.00 0.00 O ATOM 260 CB ARG A 16 21.206 -10.919 4.123 1.00 0.00 C ATOM 261 CG ARG A 16 20.651 -12.193 4.740 1.00 0.00 C ATOM 262 CD ARG A 16 21.694 -12.899 5.593 1.00 0.00 C ATOM 263 NE ARG A 16 22.774 -13.458 4.785 1.00 0.00 N ATOM 264 CZ ARG A 16 23.624 -14.378 5.228 1.00 0.00 C ATOM 265 NH1 ARG A 16 23.518 -14.841 6.466 1.00 0.00 N ATOM 266 NH2 ARG A 16 24.581 -14.837 4.432 1.00 0.00 N ATOM 0 H ARG A 16 22.020 -9.339 2.412 1.00 0.00 H new ATOM 0 HA ARG A 16 19.788 -11.068 2.515 1.00 0.00 H new ATOM 0 HB2 ARG A 16 22.161 -11.142 3.648 1.00 0.00 H new ATOM 0 HB3 ARG A 16 21.405 -10.198 4.916 1.00 0.00 H new ATOM 0 HG2 ARG A 16 19.781 -11.953 5.351 1.00 0.00 H new ATOM 0 HG3 ARG A 16 20.311 -12.863 3.950 1.00 0.00 H new ATOM 0 HD2 ARG A 16 22.108 -12.196 6.315 1.00 0.00 H new ATOM 0 HD3 ARG A 16 21.217 -13.697 6.163 1.00 0.00 H new ATOM 0 HE ARG A 16 22.882 -13.124 3.827 1.00 0.00 H new ATOM 0 HH11 ARG A 16 22.783 -14.491 7.080 1.00 0.00 H new ATOM 0 HH12 ARG A 16 24.172 -15.547 6.804 1.00 0.00 H new ATOM 0 HH21 ARG A 16 24.665 -14.484 3.479 1.00 0.00 H new ATOM 0 HH22 ARG A 16 25.233 -15.543 4.773 1.00 0.00 H new ATOM 280 N GLU A 17 19.543 -8.233 4.170 1.00 0.00 N ATOM 281 CA GLU A 17 18.607 -7.351 4.857 1.00 0.00 C ATOM 282 C GLU A 17 17.567 -6.799 3.886 1.00 0.00 C ATOM 283 O GLU A 17 16.403 -6.617 4.242 1.00 0.00 O ATOM 284 CB GLU A 17 19.356 -6.199 5.528 1.00 0.00 C ATOM 285 CG GLU A 17 19.911 -6.550 6.899 1.00 0.00 C ATOM 286 CD GLU A 17 18.823 -6.719 7.942 1.00 0.00 C ATOM 287 OE1 GLU A 17 17.975 -5.811 8.067 1.00 0.00 O ATOM 288 OE2 GLU A 17 18.821 -7.759 8.633 1.00 0.00 O ATOM 0 H GLU A 17 20.463 -7.825 4.004 1.00 0.00 H new ATOM 0 HA GLU A 17 18.092 -7.934 5.621 1.00 0.00 H new ATOM 0 HB2 GLU A 17 20.177 -5.885 4.883 1.00 0.00 H new ATOM 0 HB3 GLU A 17 18.683 -5.347 5.625 1.00 0.00 H new ATOM 0 HG2 GLU A 17 20.488 -7.472 6.828 1.00 0.00 H new ATOM 0 HG3 GLU A 17 20.599 -5.768 7.220 1.00 0.00 H new ATOM 295 N LYS A 18 17.996 -6.534 2.656 1.00 0.00 N ATOM 296 CA LYS A 18 17.105 -6.003 1.632 1.00 0.00 C ATOM 297 C LYS A 18 16.022 -7.016 1.275 1.00 0.00 C ATOM 298 O LYS A 18 14.830 -6.730 1.382 1.00 0.00 O ATOM 299 CB LYS A 18 17.900 -5.627 0.380 1.00 0.00 C ATOM 300 CG LYS A 18 17.461 -4.316 -0.249 1.00 0.00 C ATOM 301 CD LYS A 18 16.484 -4.544 -1.389 1.00 0.00 C ATOM 302 CE LYS A 18 17.170 -5.165 -2.596 1.00 0.00 C ATOM 303 NZ LYS A 18 17.710 -4.130 -3.521 1.00 0.00 N ATOM 0 H LYS A 18 18.956 -6.679 2.345 1.00 0.00 H new ATOM 0 HA LYS A 18 16.625 -5.110 2.031 1.00 0.00 H new ATOM 0 HB2 LYS A 18 18.957 -5.561 0.638 1.00 0.00 H new ATOM 0 HB3 LYS A 18 17.801 -6.425 -0.356 1.00 0.00 H new ATOM 0 HG2 LYS A 18 16.996 -3.685 0.509 1.00 0.00 H new ATOM 0 HG3 LYS A 18 18.334 -3.779 -0.619 1.00 0.00 H new ATOM 0 HD2 LYS A 18 15.677 -5.195 -1.053 1.00 0.00 H new ATOM 0 HD3 LYS A 18 16.030 -3.595 -1.675 1.00 0.00 H new ATOM 0 HE2 LYS A 18 17.981 -5.811 -2.260 1.00 0.00 H new ATOM 0 HE3 LYS A 18 16.461 -5.796 -3.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 18.170 -4.594 -4.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 16.932 -3.529 -3.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 18.406 -3.543 -3.017 1.00 0.00 H new ATOM 317 N LYS A 19 16.445 -8.203 0.851 1.00 0.00 N ATOM 318 CA LYS A 19 15.513 -9.260 0.480 1.00 0.00 C ATOM 319 C LYS A 19 14.541 -9.553 1.619 1.00 0.00 C ATOM 320 O LYS A 19 13.326 -9.551 1.426 1.00 0.00 O ATOM 321 CB LYS A 19 16.276 -10.533 0.107 1.00 0.00 C ATOM 322 CG LYS A 19 15.458 -11.512 -0.718 1.00 0.00 C ATOM 323 CD LYS A 19 14.620 -12.421 0.164 1.00 0.00 C ATOM 324 CE LYS A 19 14.114 -13.633 -0.604 1.00 0.00 C ATOM 325 NZ LYS A 19 13.163 -13.248 -1.683 1.00 0.00 N ATOM 0 H LYS A 19 17.428 -8.456 0.756 1.00 0.00 H new ATOM 0 HA LYS A 19 14.942 -8.920 -0.384 1.00 0.00 H new ATOM 0 HB2 LYS A 19 17.171 -10.260 -0.451 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.608 -11.028 1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.807 -10.962 -1.397 1.00 0.00 H new ATOM 0 HG3 LYS A 19 16.124 -12.115 -1.334 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.214 -12.751 1.016 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.773 -11.863 0.563 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.959 -14.167 -1.038 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.623 -14.320 0.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.828 -14.103 -2.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.352 -12.746 -1.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.644 -12.626 -2.364 1.00 0.00 H new ATOM 339 N GLN A 20 15.086 -9.802 2.806 1.00 0.00 N ATOM 340 CA GLN A 20 14.266 -10.096 3.975 1.00 0.00 C ATOM 341 C GLN A 20 13.242 -8.991 4.214 1.00 0.00 C ATOM 342 O GLN A 20 12.071 -9.262 4.479 1.00 0.00 O ATOM 343 CB GLN A 20 15.148 -10.265 5.213 1.00 0.00 C ATOM 344 CG GLN A 20 14.382 -10.700 6.452 1.00 0.00 C ATOM 345 CD GLN A 20 13.651 -12.013 6.255 1.00 0.00 C ATOM 346 OE1 GLN A 20 14.248 -13.017 5.864 1.00 0.00 O ATOM 347 NE2 GLN A 20 12.351 -12.014 6.525 1.00 0.00 N ATOM 0 H GLN A 20 16.091 -9.806 2.983 1.00 0.00 H new ATOM 0 HA GLN A 20 13.732 -11.027 3.787 1.00 0.00 H new ATOM 0 HB2 GLN A 20 15.923 -11.001 4.999 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.653 -9.321 5.421 1.00 0.00 H new ATOM 0 HG2 GLN A 20 15.075 -10.796 7.288 1.00 0.00 H new ATOM 0 HG3 GLN A 20 13.664 -9.925 6.721 1.00 0.00 H new ATOM 0 HE21 GLN A 20 11.896 -11.160 6.847 1.00 0.00 H new ATOM 0 HE22 GLN A 20 11.807 -12.869 6.411 1.00 0.00 H new ATOM 356 N CYS A 21 13.691 -7.744 4.117 1.00 0.00 N ATOM 357 CA CYS A 21 12.815 -6.597 4.322 1.00 0.00 C ATOM 358 C CYS A 21 11.739 -6.534 3.242 1.00 0.00 C ATOM 359 O CYS A 21 10.571 -6.271 3.528 1.00 0.00 O ATOM 360 CB CYS A 21 13.629 -5.301 4.324 1.00 0.00 C ATOM 361 SG CYS A 21 12.615 -3.787 4.325 1.00 0.00 S ATOM 0 H CYS A 21 14.657 -7.502 3.897 1.00 0.00 H new ATOM 0 HA CYS A 21 12.327 -6.713 5.290 1.00 0.00 H new ATOM 0 HB2 CYS A 21 14.277 -5.292 5.201 1.00 0.00 H new ATOM 0 HB3 CYS A 21 14.278 -5.291 3.448 1.00 0.00 H new ATOM 366 N LYS A 22 12.142 -6.777 1.999 1.00 0.00 N ATOM 367 CA LYS A 22 11.214 -6.749 0.875 1.00 0.00 C ATOM 368 C LYS A 22 10.055 -7.715 1.102 1.00 0.00 C ATOM 369 O LYS A 22 8.893 -7.311 1.120 1.00 0.00 O ATOM 370 CB LYS A 22 11.942 -7.106 -0.423 1.00 0.00 C ATOM 371 CG LYS A 22 11.009 -7.358 -1.595 1.00 0.00 C ATOM 372 CD LYS A 22 10.099 -6.168 -1.848 1.00 0.00 C ATOM 373 CE LYS A 22 9.841 -5.970 -3.334 1.00 0.00 C ATOM 374 NZ LYS A 22 11.025 -5.396 -4.032 1.00 0.00 N ATOM 0 H LYS A 22 13.105 -6.996 1.745 1.00 0.00 H new ATOM 0 HA LYS A 22 10.812 -5.739 0.793 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.625 -6.297 -0.681 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.550 -7.995 -0.256 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.595 -7.566 -2.490 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.405 -8.244 -1.397 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.152 -6.316 -1.330 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.552 -5.268 -1.433 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.580 -6.926 -3.788 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.985 -5.309 -3.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.729 -4.996 -4.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.444 -4.646 -3.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.729 -6.144 -4.193 1.00 0.00 H new ATOM 388 N GLU A 23 10.381 -8.992 1.276 1.00 0.00 N ATOM 389 CA GLU A 23 9.366 -10.015 1.502 1.00 0.00 C ATOM 390 C GLU A 23 8.634 -9.772 2.819 1.00 0.00 C ATOM 391 O GLU A 23 7.412 -9.897 2.895 1.00 0.00 O ATOM 392 CB GLU A 23 10.004 -11.406 1.509 1.00 0.00 C ATOM 393 CG GLU A 23 9.038 -12.520 1.142 1.00 0.00 C ATOM 394 CD GLU A 23 9.023 -12.812 -0.346 1.00 0.00 C ATOM 395 OE1 GLU A 23 8.343 -12.073 -1.088 1.00 0.00 O ATOM 396 OE2 GLU A 23 9.691 -13.779 -0.768 1.00 0.00 O ATOM 0 H GLU A 23 11.339 -9.343 1.265 1.00 0.00 H new ATOM 0 HA GLU A 23 8.643 -9.960 0.688 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.840 -11.417 0.810 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.414 -11.604 2.499 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.311 -13.426 1.684 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.034 -12.246 1.465 1.00 0.00 H new