USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=4 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 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 19 LYS NZ :NH3+ -143:sc= -0.412 (180deg=-1.69!) USER MOD Single : A 20 GLN : amide:sc= -0.179 X(o=-0.18,f=-0.18) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 5 6.697 0.594 1.715 1.00 0.00 N ATOM 60 CA CYS A 5 7.496 -0.101 2.718 1.00 0.00 C ATOM 61 C CYS A 5 8.804 -0.606 2.116 1.00 0.00 C ATOM 62 O CYS A 5 9.868 -0.477 2.721 1.00 0.00 O ATOM 63 CB CYS A 5 6.707 -1.271 3.308 1.00 0.00 C ATOM 64 SG CYS A 5 7.533 -2.094 4.707 1.00 0.00 S ATOM 0 HA CYS A 5 7.732 0.606 3.513 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.733 -0.909 3.637 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.526 -2.006 2.523 1.00 0.00 H new ATOM 0 HG CYS A 5 6.788 -3.068 5.139 1.00 0.00 H new ATOM 69 N TYR A 6 8.716 -1.182 0.923 1.00 0.00 N ATOM 70 CA TYR A 6 9.891 -1.710 0.240 1.00 0.00 C ATOM 71 C TYR A 6 10.967 -0.637 0.100 1.00 0.00 C ATOM 72 O TYR A 6 12.161 -0.926 0.176 1.00 0.00 O ATOM 73 CB TYR A 6 9.507 -2.246 -1.140 1.00 0.00 C ATOM 74 CG TYR A 6 10.696 -2.542 -2.027 1.00 0.00 C ATOM 75 CD1 TYR A 6 10.720 -2.125 -3.352 1.00 0.00 C ATOM 76 CD2 TYR A 6 11.794 -3.241 -1.540 1.00 0.00 C ATOM 77 CE1 TYR A 6 11.803 -2.394 -4.166 1.00 0.00 C ATOM 78 CE2 TYR A 6 12.882 -3.513 -2.346 1.00 0.00 C ATOM 79 CZ TYR A 6 12.882 -3.088 -3.659 1.00 0.00 C ATOM 80 OH TYR A 6 13.963 -3.358 -4.465 1.00 0.00 O ATOM 0 H TYR A 6 7.843 -1.295 0.408 1.00 0.00 H new ATOM 0 HA TYR A 6 10.293 -2.526 0.840 1.00 0.00 H new ATOM 0 HB2 TYR A 6 8.921 -3.157 -1.017 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.865 -1.519 -1.637 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.877 -1.581 -3.752 1.00 0.00 H new ATOM 0 HD2 TYR A 6 11.797 -3.577 -0.514 1.00 0.00 H new ATOM 0 HE1 TYR A 6 11.805 -2.063 -5.194 1.00 0.00 H new ATOM 0 HE2 TYR A 6 13.728 -4.055 -1.951 1.00 0.00 H new ATOM 0 HH TYR A 6 14.637 -3.853 -3.954 1.00 0.00 H new ATOM 90 N ARG A 7 10.534 0.602 -0.105 1.00 0.00 N ATOM 91 CA ARG A 7 11.459 1.719 -0.256 1.00 0.00 C ATOM 92 C ARG A 7 12.408 1.804 0.935 1.00 0.00 C ATOM 93 O ARG A 7 13.581 2.144 0.783 1.00 0.00 O ATOM 94 CB ARG A 7 10.687 3.032 -0.401 1.00 0.00 C ATOM 95 CG ARG A 7 9.763 3.065 -1.607 1.00 0.00 C ATOM 96 CD ARG A 7 10.423 3.745 -2.797 1.00 0.00 C ATOM 97 NE ARG A 7 9.769 3.402 -4.056 1.00 0.00 N ATOM 98 CZ ARG A 7 10.351 3.525 -5.244 1.00 0.00 C ATOM 99 NH1 ARG A 7 11.593 3.981 -5.334 1.00 0.00 N ATOM 100 NH2 ARG A 7 9.690 3.192 -6.346 1.00 0.00 N ATOM 0 H ARG A 7 9.549 0.858 -0.170 1.00 0.00 H new ATOM 0 HA ARG A 7 12.049 1.550 -1.157 1.00 0.00 H new ATOM 0 HB2 ARG A 7 10.099 3.199 0.501 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.398 3.855 -0.476 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.481 2.048 -1.878 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.845 3.592 -1.349 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.396 4.826 -2.657 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.473 3.455 -2.843 1.00 0.00 H new ATOM 0 HE ARG A 7 8.813 3.049 -4.022 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.104 4.238 -4.490 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.037 4.074 -6.247 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.734 2.841 -6.281 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.138 3.287 -7.258 1.00 0.00 H new ATOM 114 N MET A 8 11.893 1.493 2.120 1.00 0.00 N ATOM 115 CA MET A 8 12.695 1.534 3.337 1.00 0.00 C ATOM 116 C MET A 8 13.807 0.490 3.290 1.00 0.00 C ATOM 117 O MET A 8 14.890 0.698 3.837 1.00 0.00 O ATOM 118 CB MET A 8 11.812 1.300 4.564 1.00 0.00 C ATOM 119 CG MET A 8 10.732 2.355 4.745 1.00 0.00 C ATOM 120 SD MET A 8 11.408 3.986 5.108 1.00 0.00 S ATOM 121 CE MET A 8 9.937 4.847 5.659 1.00 0.00 C ATOM 0 H MET A 8 10.924 1.210 2.263 1.00 0.00 H new ATOM 0 HA MET A 8 13.150 2.522 3.409 1.00 0.00 H new ATOM 0 HB2 MET A 8 11.341 0.320 4.481 1.00 0.00 H new ATOM 0 HB3 MET A 8 12.440 1.278 5.455 1.00 0.00 H new ATOM 0 HG2 MET A 8 10.128 2.410 3.839 1.00 0.00 H new ATOM 0 HG3 MET A 8 10.067 2.053 5.554 1.00 0.00 H new ATOM 0 HE1 MET A 8 10.193 5.874 5.921 1.00 0.00 H new ATOM 0 HE2 MET A 8 9.196 4.850 4.859 1.00 0.00 H new ATOM 0 HE3 MET A 8 9.525 4.342 6.533 1.00 0.00 H new ATOM 131 N CYS A 9 13.532 -0.632 2.633 1.00 0.00 N ATOM 132 CA CYS A 9 14.508 -1.708 2.516 1.00 0.00 C ATOM 133 C CYS A 9 15.721 -1.256 1.709 1.00 0.00 C ATOM 134 O CYS A 9 16.847 -1.675 1.976 1.00 0.00 O ATOM 135 CB CYS A 9 13.870 -2.933 1.856 1.00 0.00 C ATOM 136 SG CYS A 9 12.270 -3.418 2.579 1.00 0.00 S ATOM 0 H CYS A 9 12.641 -0.819 2.174 1.00 0.00 H new ATOM 0 HA CYS A 9 14.840 -1.975 3.519 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.730 -2.729 0.794 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.560 -3.773 1.931 1.00 0.00 H new ATOM 141 N GLN A 10 15.483 -0.399 0.721 1.00 0.00 N ATOM 142 CA GLN A 10 16.556 0.109 -0.125 1.00 0.00 C ATOM 143 C GLN A 10 17.660 0.740 0.717 1.00 0.00 C ATOM 144 O GLN A 10 18.818 0.789 0.303 1.00 0.00 O ATOM 145 CB GLN A 10 16.008 1.133 -1.120 1.00 0.00 C ATOM 146 CG GLN A 10 16.819 1.230 -2.402 1.00 0.00 C ATOM 147 CD GLN A 10 16.260 2.254 -3.370 1.00 0.00 C ATOM 148 OE1 GLN A 10 15.106 2.163 -3.791 1.00 0.00 O ATOM 149 NE2 GLN A 10 17.077 3.237 -3.729 1.00 0.00 N ATOM 0 H GLN A 10 14.557 -0.042 0.487 1.00 0.00 H new ATOM 0 HA GLN A 10 16.979 -0.731 -0.676 1.00 0.00 H new ATOM 0 HB2 GLN A 10 14.980 0.871 -1.369 1.00 0.00 H new ATOM 0 HB3 GLN A 10 15.980 2.112 -0.642 1.00 0.00 H new ATOM 0 HG2 GLN A 10 17.849 1.491 -2.157 1.00 0.00 H new ATOM 0 HG3 GLN A 10 16.844 0.254 -2.886 1.00 0.00 H new ATOM 0 HE21 GLN A 10 18.026 3.274 -3.356 1.00 0.00 H new ATOM 0 HE22 GLN A 10 16.756 3.955 -4.378 1.00 0.00 H new ATOM 158 N ARG A 11 17.293 1.223 1.899 1.00 0.00 N ATOM 159 CA ARG A 11 18.252 1.853 2.799 1.00 0.00 C ATOM 160 C ARG A 11 19.309 0.851 3.254 1.00 0.00 C ATOM 161 O ARG A 11 20.432 1.228 3.592 1.00 0.00 O ATOM 162 CB ARG A 11 17.534 2.440 4.015 1.00 0.00 C ATOM 163 CG ARG A 11 18.477 2.984 5.076 1.00 0.00 C ATOM 164 CD ARG A 11 17.713 3.622 6.226 1.00 0.00 C ATOM 165 NE ARG A 11 18.578 4.448 7.065 1.00 0.00 N ATOM 166 CZ ARG A 11 18.144 5.132 8.117 1.00 0.00 C ATOM 167 NH1 ARG A 11 16.863 5.089 8.458 1.00 0.00 N ATOM 168 NH2 ARG A 11 18.991 5.861 8.832 1.00 0.00 N ATOM 0 H ARG A 11 16.338 1.190 2.256 1.00 0.00 H new ATOM 0 HA ARG A 11 18.748 2.657 2.256 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.873 3.241 3.684 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.904 1.670 4.461 1.00 0.00 H new ATOM 0 HG2 ARG A 11 19.103 2.177 5.457 1.00 0.00 H new ATOM 0 HG3 ARG A 11 19.144 3.720 4.628 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.903 4.233 5.828 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.255 2.842 6.834 1.00 0.00 H new ATOM 0 HE ARG A 11 19.569 4.502 6.830 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.208 4.529 7.912 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.533 5.616 9.267 1.00 0.00 H new ATOM 0 HH21 ARG A 11 19.977 5.897 8.574 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.656 6.386 9.640 1.00 0.00 H new ATOM 182 N TYR A 12 18.943 -0.425 3.260 1.00 0.00 N ATOM 183 CA TYR A 12 19.858 -1.481 3.677 1.00 0.00 C ATOM 184 C TYR A 12 20.759 -1.909 2.522 1.00 0.00 C ATOM 185 O TYR A 12 20.292 -2.125 1.403 1.00 0.00 O ATOM 186 CB TYR A 12 19.076 -2.686 4.201 1.00 0.00 C ATOM 187 CG TYR A 12 17.977 -2.319 5.172 1.00 0.00 C ATOM 188 CD1 TYR A 12 16.760 -2.989 5.161 1.00 0.00 C ATOM 189 CD2 TYR A 12 18.155 -1.301 6.101 1.00 0.00 C ATOM 190 CE1 TYR A 12 15.753 -2.656 6.046 1.00 0.00 C ATOM 191 CE2 TYR A 12 17.154 -0.962 6.991 1.00 0.00 C ATOM 192 CZ TYR A 12 15.955 -1.643 6.959 1.00 0.00 C ATOM 193 OH TYR A 12 14.954 -1.307 7.843 1.00 0.00 O ATOM 0 H TYR A 12 18.019 -0.754 2.981 1.00 0.00 H new ATOM 0 HA TYR A 12 20.485 -1.087 4.477 1.00 0.00 H new ATOM 0 HB2 TYR A 12 18.640 -3.220 3.357 1.00 0.00 H new ATOM 0 HB3 TYR A 12 19.767 -3.372 4.690 1.00 0.00 H new ATOM 0 HD1 TYR A 12 16.598 -3.784 4.448 1.00 0.00 H new ATOM 0 HD2 TYR A 12 19.092 -0.765 6.128 1.00 0.00 H new ATOM 0 HE1 TYR A 12 14.812 -3.186 6.023 1.00 0.00 H new ATOM 0 HE2 TYR A 12 17.309 -0.169 7.707 1.00 0.00 H new ATOM 0 HH TYR A 12 15.258 -0.575 8.419 1.00 0.00 H new ATOM 203 N HIS A 13 22.053 -2.028 2.801 1.00 0.00 N ATOM 204 CA HIS A 13 23.020 -2.431 1.787 1.00 0.00 C ATOM 205 C HIS A 13 23.164 -3.950 1.746 1.00 0.00 C ATOM 206 O HIS A 13 23.524 -4.521 0.717 1.00 0.00 O ATOM 207 CB HIS A 13 24.378 -1.786 2.062 1.00 0.00 C ATOM 208 CG HIS A 13 24.363 -0.292 1.964 1.00 0.00 C ATOM 209 ND1 HIS A 13 23.813 0.387 0.897 1.00 0.00 N ATOM 210 CD2 HIS A 13 24.832 0.656 2.809 1.00 0.00 C ATOM 211 CE1 HIS A 13 23.946 1.687 1.089 1.00 0.00 C ATOM 212 NE2 HIS A 13 24.561 1.877 2.242 1.00 0.00 N ATOM 0 H HIS A 13 22.456 -1.851 3.721 1.00 0.00 H new ATOM 0 HA HIS A 13 22.655 -2.092 0.818 1.00 0.00 H new ATOM 0 HB2 HIS A 13 24.712 -2.073 3.059 1.00 0.00 H new ATOM 0 HB3 HIS A 13 25.108 -2.181 1.355 1.00 0.00 H new ATOM 0 HD2 HIS A 13 25.327 0.484 3.753 1.00 0.00 H new ATOM 0 HE1 HIS A 13 23.609 2.463 0.417 1.00 0.00 H new ATOM 0 HE2 HIS A 13 24.797 2.784 2.646 1.00 0.00 H new ATOM 220 N ASP A 14 22.881 -4.596 2.872 1.00 0.00 N ATOM 221 CA ASP A 14 22.978 -6.048 2.964 1.00 0.00 C ATOM 222 C ASP A 14 21.824 -6.719 2.226 1.00 0.00 C ATOM 223 O ASP A 14 20.658 -6.526 2.571 1.00 0.00 O ATOM 224 CB ASP A 14 22.987 -6.488 4.429 1.00 0.00 C ATOM 225 CG ASP A 14 24.302 -7.123 4.836 1.00 0.00 C ATOM 226 OD1 ASP A 14 24.814 -7.968 4.072 1.00 0.00 O ATOM 227 OD2 ASP A 14 24.820 -6.773 5.917 1.00 0.00 O ATOM 0 H ASP A 14 22.583 -4.137 3.733 1.00 0.00 H new ATOM 0 HA ASP A 14 23.913 -6.355 2.494 1.00 0.00 H new ATOM 0 HB2 ASP A 14 22.792 -5.625 5.065 1.00 0.00 H new ATOM 0 HB3 ASP A 14 22.177 -7.198 4.597 1.00 0.00 H new ATOM 232 N ARG A 15 22.157 -7.506 1.208 1.00 0.00 N ATOM 233 CA ARG A 15 21.148 -8.203 0.419 1.00 0.00 C ATOM 234 C ARG A 15 20.200 -8.988 1.321 1.00 0.00 C ATOM 235 O ARG A 15 19.010 -9.111 1.030 1.00 0.00 O ATOM 236 CB ARG A 15 21.816 -9.147 -0.582 1.00 0.00 C ATOM 237 CG ARG A 15 22.649 -10.237 0.072 1.00 0.00 C ATOM 238 CD ARG A 15 23.854 -10.604 -0.781 1.00 0.00 C ATOM 239 NE ARG A 15 23.839 -12.011 -1.173 1.00 0.00 N ATOM 240 CZ ARG A 15 23.085 -12.493 -2.155 1.00 0.00 C ATOM 241 NH1 ARG A 15 22.289 -11.684 -2.841 1.00 0.00 N ATOM 242 NH2 ARG A 15 23.127 -13.785 -2.452 1.00 0.00 N ATOM 0 H ARG A 15 23.117 -7.677 0.910 1.00 0.00 H new ATOM 0 HA ARG A 15 20.569 -7.457 -0.126 1.00 0.00 H new ATOM 0 HB2 ARG A 15 21.047 -9.611 -1.200 1.00 0.00 H new ATOM 0 HB3 ARG A 15 22.453 -8.565 -1.248 1.00 0.00 H new ATOM 0 HG2 ARG A 15 22.985 -9.901 1.053 1.00 0.00 H new ATOM 0 HG3 ARG A 15 22.032 -11.121 0.232 1.00 0.00 H new ATOM 0 HD2 ARG A 15 23.870 -9.979 -1.674 1.00 0.00 H new ATOM 0 HD3 ARG A 15 24.768 -10.392 -0.227 1.00 0.00 H new ATOM 0 HE ARG A 15 24.441 -12.659 -0.665 1.00 0.00 H new ATOM 0 HH11 ARG A 15 22.255 -10.690 -2.615 1.00 0.00 H new ATOM 0 HH12 ARG A 15 21.711 -12.056 -3.595 1.00 0.00 H new ATOM 0 HH21 ARG A 15 23.739 -14.410 -1.926 1.00 0.00 H new ATOM 0 HH22 ARG A 15 22.548 -14.154 -3.206 1.00 0.00 H new ATOM 256 N ARG A 16 20.736 -9.517 2.416 1.00 0.00 N ATOM 257 CA ARG A 16 19.938 -10.291 3.359 1.00 0.00 C ATOM 258 C ARG A 16 18.872 -9.418 4.015 1.00 0.00 C ATOM 259 O ARG A 16 17.744 -9.859 4.232 1.00 0.00 O ATOM 260 CB ARG A 16 20.836 -10.910 4.432 1.00 0.00 C ATOM 261 CG ARG A 16 20.076 -11.713 5.474 1.00 0.00 C ATOM 262 CD ARG A 16 19.603 -13.046 4.915 1.00 0.00 C ATOM 263 NE ARG A 16 20.702 -13.996 4.763 1.00 0.00 N ATOM 264 CZ ARG A 16 21.229 -14.678 5.773 1.00 0.00 C ATOM 265 NH1 ARG A 16 20.760 -14.516 7.003 1.00 0.00 N ATOM 266 NH2 ARG A 16 22.227 -15.525 5.555 1.00 0.00 N ATOM 0 H ARG A 16 21.719 -9.424 2.672 1.00 0.00 H new ATOM 0 HA ARG A 16 19.441 -11.088 2.806 1.00 0.00 H new ATOM 0 HB2 ARG A 16 21.569 -11.557 3.951 1.00 0.00 H new ATOM 0 HB3 ARG A 16 21.391 -10.116 4.932 1.00 0.00 H new ATOM 0 HG2 ARG A 16 20.716 -11.887 6.339 1.00 0.00 H new ATOM 0 HG3 ARG A 16 19.218 -11.138 5.823 1.00 0.00 H new ATOM 0 HD2 ARG A 16 18.847 -13.469 5.577 1.00 0.00 H new ATOM 0 HD3 ARG A 16 19.126 -12.885 3.948 1.00 0.00 H new ATOM 0 HE ARG A 16 21.086 -14.144 3.830 1.00 0.00 H new ATOM 0 HH11 ARG A 16 19.993 -13.866 7.175 1.00 0.00 H new ATOM 0 HH12 ARG A 16 21.167 -15.041 7.777 1.00 0.00 H new ATOM 0 HH21 ARG A 16 22.590 -15.653 4.611 1.00 0.00 H new ATOM 0 HH22 ARG A 16 22.631 -16.048 6.332 1.00 0.00 H new ATOM 280 N GLU A 17 19.239 -8.180 4.329 1.00 0.00 N ATOM 281 CA GLU A 17 18.314 -7.246 4.961 1.00 0.00 C ATOM 282 C GLU A 17 17.298 -6.720 3.951 1.00 0.00 C ATOM 283 O GLU A 17 16.134 -6.497 4.283 1.00 0.00 O ATOM 284 CB GLU A 17 19.081 -6.079 5.586 1.00 0.00 C ATOM 285 CG GLU A 17 19.703 -6.411 6.932 1.00 0.00 C ATOM 286 CD GLU A 17 18.671 -6.811 7.969 1.00 0.00 C ATOM 287 OE1 GLU A 17 18.023 -5.908 8.540 1.00 0.00 O ATOM 288 OE2 GLU A 17 18.510 -8.025 8.209 1.00 0.00 O ATOM 0 H GLU A 17 20.170 -7.800 4.156 1.00 0.00 H new ATOM 0 HA GLU A 17 17.777 -7.780 5.745 1.00 0.00 H new ATOM 0 HB2 GLU A 17 19.867 -5.763 4.900 1.00 0.00 H new ATOM 0 HB3 GLU A 17 18.404 -5.233 5.707 1.00 0.00 H new ATOM 0 HG2 GLU A 17 20.420 -7.222 6.806 1.00 0.00 H new ATOM 0 HG3 GLU A 17 20.260 -5.547 7.294 1.00 0.00 H new ATOM 295 N LYS A 18 17.748 -6.522 2.717 1.00 0.00 N ATOM 296 CA LYS A 18 16.880 -6.022 1.657 1.00 0.00 C ATOM 297 C LYS A 18 15.782 -7.030 1.332 1.00 0.00 C ATOM 298 O LYS A 18 14.594 -6.727 1.443 1.00 0.00 O ATOM 299 CB LYS A 18 17.698 -5.720 0.399 1.00 0.00 C ATOM 300 CG LYS A 18 17.280 -4.442 -0.307 1.00 0.00 C ATOM 301 CD LYS A 18 16.162 -4.697 -1.304 1.00 0.00 C ATOM 302 CE LYS A 18 16.657 -5.481 -2.509 1.00 0.00 C ATOM 303 NZ LYS A 18 15.652 -6.476 -2.974 1.00 0.00 N ATOM 0 H LYS A 18 18.709 -6.700 2.426 1.00 0.00 H new ATOM 0 HA LYS A 18 16.412 -5.102 2.008 1.00 0.00 H new ATOM 0 HB2 LYS A 18 18.751 -5.648 0.670 1.00 0.00 H new ATOM 0 HB3 LYS A 18 17.604 -6.556 -0.295 1.00 0.00 H new ATOM 0 HG2 LYS A 18 16.952 -3.709 0.430 1.00 0.00 H new ATOM 0 HG3 LYS A 18 18.139 -4.013 -0.823 1.00 0.00 H new ATOM 0 HD2 LYS A 18 15.357 -5.247 -0.817 1.00 0.00 H new ATOM 0 HD3 LYS A 18 15.744 -3.746 -1.634 1.00 0.00 H new ATOM 0 HE2 LYS A 18 16.888 -4.791 -3.321 1.00 0.00 H new ATOM 0 HE3 LYS A 18 17.584 -5.994 -2.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 16.027 -6.990 -3.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 15.450 -7.150 -2.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 14.776 -5.985 -3.243 1.00 0.00 H new ATOM 317 N LYS A 19 16.187 -8.230 0.931 1.00 0.00 N ATOM 318 CA LYS A 19 15.238 -9.284 0.593 1.00 0.00 C ATOM 319 C LYS A 19 14.299 -9.567 1.761 1.00 0.00 C ATOM 320 O LYS A 19 13.079 -9.557 1.604 1.00 0.00 O ATOM 321 CB LYS A 19 15.983 -10.563 0.202 1.00 0.00 C ATOM 322 CG LYS A 19 15.122 -11.562 -0.551 1.00 0.00 C ATOM 323 CD LYS A 19 15.628 -12.983 -0.368 1.00 0.00 C ATOM 324 CE LYS A 19 15.169 -13.572 0.957 1.00 0.00 C ATOM 325 NZ LYS A 19 16.173 -13.359 2.036 1.00 0.00 N ATOM 0 H LYS A 19 17.166 -8.497 0.832 1.00 0.00 H new ATOM 0 HA LYS A 19 14.642 -8.944 -0.254 1.00 0.00 H new ATOM 0 HB2 LYS A 19 16.842 -10.299 -0.415 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.371 -11.037 1.103 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.092 -11.493 -0.200 1.00 0.00 H new ATOM 0 HG3 LYS A 19 15.115 -11.311 -1.612 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.270 -13.606 -1.188 1.00 0.00 H new ATOM 0 HD3 LYS A 19 16.717 -12.991 -0.413 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.222 -13.118 1.248 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.987 -14.640 0.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.198 -14.193 2.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 17.112 -13.214 1.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.911 -12.521 2.594 1.00 0.00 H new ATOM 339 N GLN A 20 14.877 -9.818 2.931 1.00 0.00 N ATOM 340 CA GLN A 20 14.091 -10.102 4.126 1.00 0.00 C ATOM 341 C GLN A 20 13.083 -8.990 4.392 1.00 0.00 C ATOM 342 O GLN A 20 11.915 -9.252 4.680 1.00 0.00 O ATOM 343 CB GLN A 20 15.009 -10.275 5.337 1.00 0.00 C ATOM 344 CG GLN A 20 14.288 -10.767 6.582 1.00 0.00 C ATOM 345 CD GLN A 20 13.564 -12.080 6.357 1.00 0.00 C ATOM 346 OE1 GLN A 20 12.335 -12.141 6.405 1.00 0.00 O ATOM 347 NE2 GLN A 20 14.324 -13.140 6.109 1.00 0.00 N ATOM 0 H GLN A 20 15.886 -9.831 3.077 1.00 0.00 H new ATOM 0 HA GLN A 20 13.544 -11.030 3.958 1.00 0.00 H new ATOM 0 HB2 GLN A 20 15.801 -10.979 5.084 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.489 -9.321 5.558 1.00 0.00 H new ATOM 0 HG2 GLN A 20 15.009 -10.888 7.391 1.00 0.00 H new ATOM 0 HG3 GLN A 20 13.571 -10.012 6.904 1.00 0.00 H new ATOM 0 HE21 GLN A 20 15.339 -13.044 6.078 1.00 0.00 H new ATOM 0 HE22 GLN A 20 13.893 -14.050 5.949 1.00 0.00 H new ATOM 356 N CYS A 21 13.541 -7.746 4.293 1.00 0.00 N ATOM 357 CA CYS A 21 12.681 -6.593 4.524 1.00 0.00 C ATOM 358 C CYS A 21 11.582 -6.514 3.468 1.00 0.00 C ATOM 359 O CYS A 21 10.424 -6.236 3.780 1.00 0.00 O ATOM 360 CB CYS A 21 13.506 -5.304 4.514 1.00 0.00 C ATOM 361 SG CYS A 21 12.506 -3.781 4.531 1.00 0.00 S ATOM 0 H CYS A 21 14.504 -7.512 4.054 1.00 0.00 H new ATOM 0 HA CYS A 21 12.214 -6.710 5.502 1.00 0.00 H new ATOM 0 HB2 CYS A 21 14.167 -5.302 5.381 1.00 0.00 H new ATOM 0 HB3 CYS A 21 14.141 -5.299 3.628 1.00 0.00 H new ATOM 366 N LYS A 22 11.953 -6.761 2.216 1.00 0.00 N ATOM 367 CA LYS A 22 11.001 -6.721 1.113 1.00 0.00 C ATOM 368 C LYS A 22 9.874 -7.725 1.330 1.00 0.00 C ATOM 369 O LYS A 22 8.703 -7.352 1.393 1.00 0.00 O ATOM 370 CB LYS A 22 11.711 -7.013 -0.211 1.00 0.00 C ATOM 371 CG LYS A 22 10.760 -7.240 -1.374 1.00 0.00 C ATOM 372 CD LYS A 22 9.818 -6.063 -1.562 1.00 0.00 C ATOM 373 CE LYS A 22 9.701 -5.671 -3.027 1.00 0.00 C ATOM 374 NZ LYS A 22 8.995 -6.712 -3.824 1.00 0.00 N ATOM 0 H LYS A 22 12.908 -6.991 1.940 1.00 0.00 H new ATOM 0 HA LYS A 22 10.570 -5.721 1.074 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.372 -6.180 -0.450 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.340 -7.895 -0.090 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.333 -7.398 -2.288 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.181 -8.147 -1.200 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.832 -6.319 -1.173 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.178 -5.212 -0.984 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.165 -4.725 -3.108 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.696 -5.510 -3.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.935 -6.408 -4.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.520 -7.608 -3.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.036 -6.848 -3.445 1.00 0.00 H new ATOM 388 N GLU A 23 10.236 -8.999 1.445 1.00 0.00 N ATOM 389 CA GLU A 23 9.253 -10.055 1.656 1.00 0.00 C ATOM 390 C GLU A 23 8.391 -9.760 2.880 1.00 0.00 C ATOM 391 O GLU A 23 7.198 -10.062 2.900 1.00 0.00 O ATOM 392 CB GLU A 23 9.952 -11.406 1.824 1.00 0.00 C ATOM 393 CG GLU A 23 9.044 -12.597 1.566 1.00 0.00 C ATOM 394 CD GLU A 23 9.813 -13.839 1.159 1.00 0.00 C ATOM 395 OE1 GLU A 23 10.875 -14.103 1.761 1.00 0.00 O ATOM 396 OE2 GLU A 23 9.354 -14.546 0.238 1.00 0.00 O ATOM 0 H GLU A 23 11.201 -9.324 1.396 1.00 0.00 H new ATOM 0 HA GLU A 23 8.606 -10.095 0.779 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.802 -11.453 1.143 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.351 -11.476 2.836 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.466 -12.810 2.465 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.331 -12.342 0.782 1.00 0.00 H new