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 Single : A 5 CYS SG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : 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= -0.037 K(o=-0.037,f=-1.2) 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=-0.0022) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 157:sc= 1.63 (180deg=1.31) USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 5 6.803 0.546 1.556 1.00 0.00 N ATOM 60 CA CYS A 5 7.399 -0.459 2.427 1.00 0.00 C ATOM 61 C CYS A 5 8.756 -0.907 1.892 1.00 0.00 C ATOM 62 O CYS A 5 9.788 -0.697 2.531 1.00 0.00 O ATOM 63 CB CYS A 5 6.468 -1.665 2.561 1.00 0.00 C ATOM 64 SG CYS A 5 6.257 -2.256 4.271 1.00 0.00 S ATOM 0 HA CYS A 5 7.546 -0.011 3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.491 -1.403 2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.858 -2.481 1.952 1.00 0.00 H new ATOM 0 HG CYS A 5 5.451 -3.276 4.281 1.00 0.00 H new ATOM 69 N TYR A 6 8.748 -1.524 0.716 1.00 0.00 N ATOM 70 CA TYR A 6 9.977 -2.004 0.096 1.00 0.00 C ATOM 71 C TYR A 6 10.995 -0.876 -0.040 1.00 0.00 C ATOM 72 O TYR A 6 12.200 -1.095 0.083 1.00 0.00 O ATOM 73 CB TYR A 6 9.678 -2.604 -1.279 1.00 0.00 C ATOM 74 CG TYR A 6 10.917 -2.875 -2.103 1.00 0.00 C ATOM 75 CD1 TYR A 6 11.956 -3.646 -1.598 1.00 0.00 C ATOM 76 CD2 TYR A 6 11.048 -2.360 -3.387 1.00 0.00 C ATOM 77 CE1 TYR A 6 13.090 -3.896 -2.347 1.00 0.00 C ATOM 78 CE2 TYR A 6 12.177 -2.606 -4.144 1.00 0.00 C ATOM 79 CZ TYR A 6 13.195 -3.374 -3.619 1.00 0.00 C ATOM 80 OH TYR A 6 14.322 -3.620 -4.369 1.00 0.00 O ATOM 0 H TYR A 6 7.904 -1.704 0.173 1.00 0.00 H new ATOM 0 HA TYR A 6 10.401 -2.776 0.738 1.00 0.00 H new ATOM 0 HB2 TYR A 6 9.128 -3.536 -1.148 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.027 -1.924 -1.829 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.876 -4.057 -0.603 1.00 0.00 H new ATOM 0 HD2 TYR A 6 10.253 -1.757 -3.800 1.00 0.00 H new ATOM 0 HE1 TYR A 6 13.889 -4.497 -1.939 1.00 0.00 H new ATOM 0 HE2 TYR A 6 12.262 -2.199 -5.141 1.00 0.00 H new ATOM 0 HH TYR A 6 14.237 -3.182 -5.241 1.00 0.00 H new ATOM 90 N ARG A 7 10.501 0.331 -0.293 1.00 0.00 N ATOM 91 CA ARG A 7 11.366 1.495 -0.445 1.00 0.00 C ATOM 92 C ARG A 7 12.270 1.663 0.772 1.00 0.00 C ATOM 93 O ARG A 7 13.430 2.055 0.646 1.00 0.00 O ATOM 94 CB ARG A 7 10.527 2.758 -0.650 1.00 0.00 C ATOM 95 CG ARG A 7 10.220 3.056 -2.108 1.00 0.00 C ATOM 96 CD ARG A 7 11.406 3.704 -2.805 1.00 0.00 C ATOM 97 NE ARG A 7 10.997 4.475 -3.976 1.00 0.00 N ATOM 98 CZ ARG A 7 11.817 5.268 -4.657 1.00 0.00 C ATOM 99 NH1 ARG A 7 13.084 5.393 -4.286 1.00 0.00 N ATOM 100 NH2 ARG A 7 11.371 5.938 -5.712 1.00 0.00 N ATOM 0 H ARG A 7 9.506 0.529 -0.397 1.00 0.00 H new ATOM 0 HA ARG A 7 11.993 1.338 -1.323 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.589 2.653 -0.104 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.054 3.608 -0.218 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.955 2.132 -2.622 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.354 3.715 -2.171 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.926 4.357 -2.104 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.114 2.933 -3.108 1.00 0.00 H new ATOM 0 HE ARG A 7 10.029 4.401 -4.288 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.431 4.880 -3.476 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.711 6.003 -4.811 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.397 5.845 -6.001 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.002 6.546 -6.234 1.00 0.00 H new ATOM 114 N MET A 8 11.731 1.364 1.949 1.00 0.00 N ATOM 115 CA MET A 8 12.490 1.482 3.189 1.00 0.00 C ATOM 116 C MET A 8 13.651 0.494 3.212 1.00 0.00 C ATOM 117 O MET A 8 14.705 0.772 3.785 1.00 0.00 O ATOM 118 CB MET A 8 11.578 1.243 4.395 1.00 0.00 C ATOM 119 CG MET A 8 12.232 1.575 5.726 1.00 0.00 C ATOM 120 SD MET A 8 11.064 1.550 7.099 1.00 0.00 S ATOM 121 CE MET A 8 10.485 3.245 7.081 1.00 0.00 C ATOM 0 H MET A 8 10.772 1.038 2.071 1.00 0.00 H new ATOM 0 HA MET A 8 12.895 2.493 3.243 1.00 0.00 H new ATOM 0 HB2 MET A 8 10.676 1.844 4.283 1.00 0.00 H new ATOM 0 HB3 MET A 8 11.266 0.199 4.403 1.00 0.00 H new ATOM 0 HG2 MET A 8 13.032 0.861 5.922 1.00 0.00 H new ATOM 0 HG3 MET A 8 12.693 2.561 5.664 1.00 0.00 H new ATOM 0 HE1 MET A 8 9.753 3.388 7.876 1.00 0.00 H new ATOM 0 HE2 MET A 8 11.327 3.919 7.237 1.00 0.00 H new ATOM 0 HE3 MET A 8 10.022 3.461 6.118 1.00 0.00 H new ATOM 131 N CYS A 9 13.452 -0.661 2.585 1.00 0.00 N ATOM 132 CA CYS A 9 14.482 -1.691 2.533 1.00 0.00 C ATOM 133 C CYS A 9 15.699 -1.205 1.751 1.00 0.00 C ATOM 134 O CYS A 9 16.821 -1.649 1.992 1.00 0.00 O ATOM 135 CB CYS A 9 13.927 -2.965 1.893 1.00 0.00 C ATOM 136 SG CYS A 9 12.336 -3.514 2.589 1.00 0.00 S ATOM 0 H CYS A 9 12.586 -0.907 2.106 1.00 0.00 H new ATOM 0 HA CYS A 9 14.792 -1.911 3.555 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.805 -2.798 0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.658 -3.765 2.009 1.00 0.00 H new ATOM 141 N GLN A 10 15.468 -0.290 0.815 1.00 0.00 N ATOM 142 CA GLN A 10 16.545 0.256 -0.001 1.00 0.00 C ATOM 143 C GLN A 10 17.659 0.820 0.874 1.00 0.00 C ATOM 144 O GLN A 10 18.818 0.873 0.462 1.00 0.00 O ATOM 145 CB GLN A 10 16.007 1.347 -0.929 1.00 0.00 C ATOM 146 CG GLN A 10 17.010 1.804 -1.976 1.00 0.00 C ATOM 147 CD GLN A 10 16.344 2.388 -3.206 1.00 0.00 C ATOM 148 OE1 GLN A 10 15.139 2.639 -3.214 1.00 0.00 O ATOM 149 NE2 GLN A 10 17.128 2.608 -4.256 1.00 0.00 N ATOM 0 H GLN A 10 14.545 0.088 0.603 1.00 0.00 H new ATOM 0 HA GLN A 10 16.957 -0.554 -0.604 1.00 0.00 H new ATOM 0 HB2 GLN A 10 15.113 0.977 -1.431 1.00 0.00 H new ATOM 0 HB3 GLN A 10 15.704 2.205 -0.329 1.00 0.00 H new ATOM 0 HG2 GLN A 10 17.673 2.550 -1.538 1.00 0.00 H new ATOM 0 HG3 GLN A 10 17.632 0.959 -2.271 1.00 0.00 H new ATOM 0 HE21 GLN A 10 18.122 2.385 -4.206 1.00 0.00 H new ATOM 0 HE22 GLN A 10 16.736 3.000 -5.112 1.00 0.00 H new ATOM 158 N ARG A 11 17.301 1.241 2.082 1.00 0.00 N ATOM 159 CA ARG A 11 18.270 1.802 3.015 1.00 0.00 C ATOM 160 C ARG A 11 19.312 0.759 3.410 1.00 0.00 C ATOM 161 O ARG A 11 20.430 1.099 3.796 1.00 0.00 O ATOM 162 CB ARG A 11 17.562 2.330 4.264 1.00 0.00 C ATOM 163 CG ARG A 11 17.156 1.239 5.241 1.00 0.00 C ATOM 164 CD ARG A 11 18.164 1.099 6.370 1.00 0.00 C ATOM 165 NE ARG A 11 17.848 1.973 7.497 1.00 0.00 N ATOM 166 CZ ARG A 11 18.736 2.338 8.415 1.00 0.00 C ATOM 167 NH1 ARG A 11 19.988 1.909 8.339 1.00 0.00 N ATOM 168 NH2 ARG A 11 18.372 3.136 9.412 1.00 0.00 N ATOM 0 H ARG A 11 16.346 1.204 2.438 1.00 0.00 H new ATOM 0 HA ARG A 11 18.778 2.628 2.518 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.219 3.035 4.773 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.673 2.884 3.961 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.174 1.467 5.655 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.067 0.290 4.712 1.00 0.00 H new ATOM 0 HD2 ARG A 11 18.187 0.063 6.709 1.00 0.00 H new ATOM 0 HD3 ARG A 11 19.161 1.334 5.997 1.00 0.00 H new ATOM 0 HE ARG A 11 16.894 2.322 7.584 1.00 0.00 H new ATOM 0 HH11 ARG A 11 20.272 1.297 7.574 1.00 0.00 H new ATOM 0 HH12 ARG A 11 20.668 2.191 9.045 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.410 3.469 9.473 1.00 0.00 H new ATOM 0 HH22 ARG A 11 19.054 3.416 10.117 1.00 0.00 H new ATOM 182 N TYR A 12 18.935 -0.511 3.312 1.00 0.00 N ATOM 183 CA TYR A 12 19.835 -1.604 3.663 1.00 0.00 C ATOM 184 C TYR A 12 20.755 -1.948 2.495 1.00 0.00 C ATOM 185 O TYR A 12 20.294 -2.325 1.417 1.00 0.00 O ATOM 186 CB TYR A 12 19.034 -2.839 4.077 1.00 0.00 C ATOM 187 CG TYR A 12 18.493 -2.766 5.487 1.00 0.00 C ATOM 188 CD1 TYR A 12 17.152 -3.014 5.751 1.00 0.00 C ATOM 189 CD2 TYR A 12 19.323 -2.447 6.554 1.00 0.00 C ATOM 190 CE1 TYR A 12 16.653 -2.947 7.038 1.00 0.00 C ATOM 191 CE2 TYR A 12 18.834 -2.380 7.844 1.00 0.00 C ATOM 192 CZ TYR A 12 17.498 -2.630 8.081 1.00 0.00 C ATOM 193 OH TYR A 12 17.006 -2.563 9.364 1.00 0.00 O ATOM 0 H TYR A 12 18.013 -0.809 2.993 1.00 0.00 H new ATOM 0 HA TYR A 12 20.450 -1.280 4.503 1.00 0.00 H new ATOM 0 HB2 TYR A 12 18.203 -2.971 3.384 1.00 0.00 H new ATOM 0 HB3 TYR A 12 19.669 -3.721 3.986 1.00 0.00 H new ATOM 0 HD1 TYR A 12 16.488 -3.263 4.937 1.00 0.00 H new ATOM 0 HD2 TYR A 12 20.369 -2.248 6.372 1.00 0.00 H new ATOM 0 HE1 TYR A 12 15.607 -3.142 7.226 1.00 0.00 H new ATOM 0 HE2 TYR A 12 19.494 -2.133 8.663 1.00 0.00 H new ATOM 0 HH TYR A 12 17.731 -2.329 9.981 1.00 0.00 H new ATOM 203 N HIS A 13 22.058 -1.815 2.718 1.00 0.00 N ATOM 204 CA HIS A 13 23.045 -2.113 1.685 1.00 0.00 C ATOM 205 C HIS A 13 23.221 -3.619 1.521 1.00 0.00 C ATOM 206 O HIS A 13 23.557 -4.100 0.439 1.00 0.00 O ATOM 207 CB HIS A 13 24.386 -1.465 2.029 1.00 0.00 C ATOM 208 CG HIS A 13 24.356 0.032 1.989 1.00 0.00 C ATOM 209 ND1 HIS A 13 24.712 0.821 3.063 1.00 0.00 N ATOM 210 CD2 HIS A 13 24.010 0.885 0.996 1.00 0.00 C ATOM 211 CE1 HIS A 13 24.585 2.094 2.732 1.00 0.00 C ATOM 212 NE2 HIS A 13 24.161 2.160 1.483 1.00 0.00 N ATOM 0 H HIS A 13 22.456 -1.503 3.604 1.00 0.00 H new ATOM 0 HA HIS A 13 22.684 -1.702 0.742 1.00 0.00 H new ATOM 0 HB2 HIS A 13 24.691 -1.788 3.024 1.00 0.00 H new ATOM 0 HB3 HIS A 13 25.143 -1.824 1.332 1.00 0.00 H new ATOM 0 HD2 HIS A 13 23.677 0.613 0.005 1.00 0.00 H new ATOM 0 HE1 HIS A 13 24.793 2.937 3.374 1.00 0.00 H new ATOM 0 HE2 HIS A 13 23.976 3.019 0.964 1.00 0.00 H new ATOM 220 N ASP A 14 22.994 -4.358 2.601 1.00 0.00 N ATOM 221 CA ASP A 14 23.128 -5.810 2.577 1.00 0.00 C ATOM 222 C ASP A 14 21.962 -6.451 1.831 1.00 0.00 C ATOM 223 O ASP A 14 20.811 -6.352 2.256 1.00 0.00 O ATOM 224 CB ASP A 14 23.202 -6.360 4.002 1.00 0.00 C ATOM 225 CG ASP A 14 24.534 -7.020 4.300 1.00 0.00 C ATOM 226 OD1 ASP A 14 24.573 -8.265 4.388 1.00 0.00 O ATOM 227 OD2 ASP A 14 25.538 -6.291 4.443 1.00 0.00 O ATOM 0 H ASP A 14 22.716 -3.975 3.505 1.00 0.00 H new ATOM 0 HA ASP A 14 24.051 -6.057 2.052 1.00 0.00 H new ATOM 0 HB2 ASP A 14 23.035 -5.549 4.710 1.00 0.00 H new ATOM 0 HB3 ASP A 14 22.400 -7.083 4.151 1.00 0.00 H new ATOM 232 N ARG A 15 22.269 -7.106 0.716 1.00 0.00 N ATOM 233 CA ARG A 15 21.246 -7.761 -0.091 1.00 0.00 C ATOM 234 C ARG A 15 20.385 -8.684 0.767 1.00 0.00 C ATOM 235 O ARG A 15 19.181 -8.809 0.545 1.00 0.00 O ATOM 236 CB ARG A 15 21.894 -8.558 -1.225 1.00 0.00 C ATOM 237 CG ARG A 15 22.866 -9.622 -0.743 1.00 0.00 C ATOM 238 CD ARG A 15 23.790 -10.080 -1.861 1.00 0.00 C ATOM 239 NE ARG A 15 24.816 -9.087 -2.164 1.00 0.00 N ATOM 240 CZ ARG A 15 25.765 -9.266 -3.077 1.00 0.00 C ATOM 241 NH1 ARG A 15 25.817 -10.394 -3.771 1.00 0.00 N ATOM 242 NH2 ARG A 15 26.664 -8.315 -3.296 1.00 0.00 N ATOM 0 H ARG A 15 23.217 -7.197 0.351 1.00 0.00 H new ATOM 0 HA ARG A 15 20.606 -6.989 -0.518 1.00 0.00 H new ATOM 0 HB2 ARG A 15 21.112 -9.034 -1.817 1.00 0.00 H new ATOM 0 HB3 ARG A 15 22.420 -7.870 -1.887 1.00 0.00 H new ATOM 0 HG2 ARG A 15 23.459 -9.228 0.082 1.00 0.00 H new ATOM 0 HG3 ARG A 15 22.310 -10.476 -0.356 1.00 0.00 H new ATOM 0 HD2 ARG A 15 24.266 -11.018 -1.576 1.00 0.00 H new ATOM 0 HD3 ARG A 15 23.203 -10.280 -2.757 1.00 0.00 H new ATOM 0 HE ARG A 15 24.804 -8.208 -1.647 1.00 0.00 H new ATOM 0 HH11 ARG A 15 25.128 -11.127 -3.605 1.00 0.00 H new ATOM 0 HH12 ARG A 15 26.546 -10.529 -4.471 1.00 0.00 H new ATOM 0 HH21 ARG A 15 26.627 -7.446 -2.763 1.00 0.00 H new ATOM 0 HH22 ARG A 15 27.392 -8.453 -3.997 1.00 0.00 H new ATOM 256 N ARG A 16 21.012 -9.328 1.746 1.00 0.00 N ATOM 257 CA ARG A 16 20.304 -10.240 2.636 1.00 0.00 C ATOM 258 C ARG A 16 19.272 -9.491 3.474 1.00 0.00 C ATOM 259 O ARG A 16 18.145 -9.954 3.647 1.00 0.00 O ATOM 260 CB ARG A 16 21.293 -10.963 3.552 1.00 0.00 C ATOM 261 CG ARG A 16 22.423 -11.653 2.805 1.00 0.00 C ATOM 262 CD ARG A 16 23.163 -12.636 3.699 1.00 0.00 C ATOM 263 NE ARG A 16 24.449 -13.031 3.131 1.00 0.00 N ATOM 264 CZ ARG A 16 25.421 -13.598 3.837 1.00 0.00 C ATOM 265 NH1 ARG A 16 25.254 -13.835 5.130 1.00 0.00 N ATOM 266 NH2 ARG A 16 26.564 -13.929 3.248 1.00 0.00 N ATOM 0 H ARG A 16 22.009 -9.235 1.943 1.00 0.00 H new ATOM 0 HA ARG A 16 19.783 -10.975 2.022 1.00 0.00 H new ATOM 0 HB2 ARG A 16 21.718 -10.245 4.253 1.00 0.00 H new ATOM 0 HB3 ARG A 16 20.754 -11.704 4.142 1.00 0.00 H new ATOM 0 HG2 ARG A 16 22.021 -12.179 1.939 1.00 0.00 H new ATOM 0 HG3 ARG A 16 23.121 -10.906 2.428 1.00 0.00 H new ATOM 0 HD2 ARG A 16 23.322 -12.186 4.679 1.00 0.00 H new ATOM 0 HD3 ARG A 16 22.547 -13.522 3.852 1.00 0.00 H new ATOM 0 HE ARG A 16 24.610 -12.862 2.138 1.00 0.00 H new ATOM 0 HH11 ARG A 16 24.377 -13.582 5.586 1.00 0.00 H new ATOM 0 HH12 ARG A 16 26.002 -14.271 5.669 1.00 0.00 H new ATOM 0 HH21 ARG A 16 26.696 -13.748 2.253 1.00 0.00 H new ATOM 0 HH22 ARG A 16 27.310 -14.364 3.791 1.00 0.00 H new ATOM 280 N GLU A 17 19.666 -8.332 3.992 1.00 0.00 N ATOM 281 CA GLU A 17 18.775 -7.520 4.813 1.00 0.00 C ATOM 282 C GLU A 17 17.606 -6.991 3.987 1.00 0.00 C ATOM 283 O GLU A 17 16.485 -6.874 4.481 1.00 0.00 O ATOM 284 CB GLU A 17 19.543 -6.353 5.437 1.00 0.00 C ATOM 285 CG GLU A 17 20.472 -6.770 6.565 1.00 0.00 C ATOM 286 CD GLU A 17 21.384 -5.645 7.015 1.00 0.00 C ATOM 287 OE1 GLU A 17 22.130 -5.843 7.997 1.00 0.00 O ATOM 288 OE2 GLU A 17 21.353 -4.567 6.385 1.00 0.00 O ATOM 0 H GLU A 17 20.596 -7.934 3.858 1.00 0.00 H new ATOM 0 HA GLU A 17 18.379 -8.151 5.608 1.00 0.00 H new ATOM 0 HB2 GLU A 17 20.127 -5.857 4.661 1.00 0.00 H new ATOM 0 HB3 GLU A 17 18.830 -5.621 5.817 1.00 0.00 H new ATOM 0 HG2 GLU A 17 19.878 -7.112 7.412 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.078 -7.615 6.238 1.00 0.00 H new ATOM 295 N LYS A 18 17.877 -6.671 2.726 1.00 0.00 N ATOM 296 CA LYS A 18 16.850 -6.155 1.830 1.00 0.00 C ATOM 297 C LYS A 18 15.779 -7.208 1.565 1.00 0.00 C ATOM 298 O LYS A 18 14.587 -6.903 1.537 1.00 0.00 O ATOM 299 CB LYS A 18 17.477 -5.705 0.508 1.00 0.00 C ATOM 300 CG LYS A 18 18.381 -4.493 0.644 1.00 0.00 C ATOM 301 CD LYS A 18 17.966 -3.378 -0.301 1.00 0.00 C ATOM 302 CE LYS A 18 18.103 -3.801 -1.756 1.00 0.00 C ATOM 303 NZ LYS A 18 18.233 -2.629 -2.664 1.00 0.00 N ATOM 0 H LYS A 18 18.800 -6.760 2.302 1.00 0.00 H new ATOM 0 HA LYS A 18 16.380 -5.298 2.312 1.00 0.00 H new ATOM 0 HB2 LYS A 18 18.052 -6.531 0.089 1.00 0.00 H new ATOM 0 HB3 LYS A 18 16.682 -5.477 -0.202 1.00 0.00 H new ATOM 0 HG2 LYS A 18 18.352 -4.130 1.671 1.00 0.00 H new ATOM 0 HG3 LYS A 18 19.411 -4.782 0.437 1.00 0.00 H new ATOM 0 HD2 LYS A 18 16.933 -3.094 -0.099 1.00 0.00 H new ATOM 0 HD3 LYS A 18 18.581 -2.497 -0.118 1.00 0.00 H new ATOM 0 HE2 LYS A 18 18.976 -4.445 -1.866 1.00 0.00 H new ATOM 0 HE3 LYS A 18 17.233 -4.391 -2.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 18.324 -2.959 -3.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 17.389 -2.028 -2.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 19.077 -2.080 -2.404 1.00 0.00 H new ATOM 317 N LYS A 19 16.212 -8.449 1.371 1.00 0.00 N ATOM 318 CA LYS A 19 15.291 -9.550 1.111 1.00 0.00 C ATOM 319 C LYS A 19 14.323 -9.735 2.275 1.00 0.00 C ATOM 320 O LYS A 19 13.106 -9.726 2.088 1.00 0.00 O ATOM 321 CB LYS A 19 16.068 -10.846 0.869 1.00 0.00 C ATOM 322 CG LYS A 19 15.186 -12.080 0.804 1.00 0.00 C ATOM 323 CD LYS A 19 15.570 -12.979 -0.360 1.00 0.00 C ATOM 324 CE LYS A 19 14.561 -12.883 -1.494 1.00 0.00 C ATOM 325 NZ LYS A 19 14.501 -14.140 -2.291 1.00 0.00 N ATOM 0 H LYS A 19 17.196 -8.718 1.389 1.00 0.00 H new ATOM 0 HA LYS A 19 14.716 -9.307 0.218 1.00 0.00 H new ATOM 0 HB2 LYS A 19 16.624 -10.758 -0.064 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.801 -10.975 1.666 1.00 0.00 H new ATOM 0 HG2 LYS A 19 15.268 -12.637 1.737 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.143 -11.778 0.703 1.00 0.00 H new ATOM 0 HD2 LYS A 19 16.558 -12.700 -0.726 1.00 0.00 H new ATOM 0 HD3 LYS A 19 15.637 -14.012 -0.017 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.575 -12.665 -1.085 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.826 -12.051 -2.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.802 -14.034 -3.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.436 -14.335 -2.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.223 -14.929 -1.674 1.00 0.00 H new ATOM 339 N GLN A 20 14.871 -9.900 3.474 1.00 0.00 N ATOM 340 CA GLN A 20 14.054 -10.087 4.668 1.00 0.00 C ATOM 341 C GLN A 20 13.051 -8.948 4.824 1.00 0.00 C ATOM 342 O GLN A 20 11.873 -9.177 5.100 1.00 0.00 O ATOM 343 CB GLN A 20 14.941 -10.175 5.910 1.00 0.00 C ATOM 344 CG GLN A 20 14.295 -10.919 7.068 1.00 0.00 C ATOM 345 CD GLN A 20 15.121 -10.854 8.338 1.00 0.00 C ATOM 346 OE1 GLN A 20 14.855 -10.041 9.224 1.00 0.00 O ATOM 347 NE2 GLN A 20 16.130 -11.712 8.432 1.00 0.00 N ATOM 0 H GLN A 20 15.877 -9.908 3.645 1.00 0.00 H new ATOM 0 HA GLN A 20 13.502 -11.021 4.558 1.00 0.00 H new ATOM 0 HB2 GLN A 20 15.874 -10.672 5.645 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.198 -9.167 6.235 1.00 0.00 H new ATOM 0 HG2 GLN A 20 13.308 -10.498 7.259 1.00 0.00 H new ATOM 0 HG3 GLN A 20 14.148 -11.962 6.788 1.00 0.00 H new ATOM 0 HE21 GLN A 20 16.314 -12.368 7.673 1.00 0.00 H new ATOM 0 HE22 GLN A 20 16.721 -11.715 9.263 1.00 0.00 H new ATOM 356 N CYS A 21 13.526 -7.720 4.647 1.00 0.00 N ATOM 357 CA CYS A 21 12.673 -6.544 4.769 1.00 0.00 C ATOM 358 C CYS A 21 11.603 -6.533 3.681 1.00 0.00 C ATOM 359 O CYS A 21 10.440 -6.223 3.941 1.00 0.00 O ATOM 360 CB CYS A 21 13.512 -5.268 4.687 1.00 0.00 C ATOM 361 SG CYS A 21 12.530 -3.738 4.575 1.00 0.00 S ATOM 0 H CYS A 21 14.498 -7.513 4.418 1.00 0.00 H new ATOM 0 HA CYS A 21 12.179 -6.584 5.740 1.00 0.00 H new ATOM 0 HB2 CYS A 21 14.154 -5.211 5.566 1.00 0.00 H new ATOM 0 HB3 CYS A 21 14.166 -5.331 3.818 1.00 0.00 H new ATOM 366 N LYS A 22 12.004 -6.874 2.461 1.00 0.00 N ATOM 367 CA LYS A 22 11.081 -6.906 1.333 1.00 0.00 C ATOM 368 C LYS A 22 9.978 -7.934 1.560 1.00 0.00 C ATOM 369 O LYS A 22 8.793 -7.604 1.520 1.00 0.00 O ATOM 370 CB LYS A 22 11.835 -7.228 0.040 1.00 0.00 C ATOM 371 CG LYS A 22 10.924 -7.562 -1.128 1.00 0.00 C ATOM 372 CD LYS A 22 11.463 -7.003 -2.434 1.00 0.00 C ATOM 373 CE LYS A 22 10.415 -6.177 -3.162 1.00 0.00 C ATOM 374 NZ LYS A 22 10.952 -5.579 -4.416 1.00 0.00 N ATOM 0 H LYS A 22 12.963 -7.132 2.228 1.00 0.00 H new ATOM 0 HA LYS A 22 10.622 -5.921 1.244 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.459 -6.376 -0.229 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.505 -8.069 0.220 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.818 -8.644 -1.210 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.929 -7.158 -0.941 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.339 -6.386 -2.233 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.791 -7.822 -3.074 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.557 -6.806 -3.398 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.058 -5.384 -2.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.166 -5.368 -5.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.461 -4.701 -4.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.604 -6.251 -4.870 1.00 0.00 H new ATOM 388 N GLU A 23 10.376 -9.179 1.801 1.00 0.00 N ATOM 389 CA GLU A 23 9.419 -10.254 2.036 1.00 0.00 C ATOM 390 C GLU A 23 8.604 -9.990 3.298 1.00 0.00 C ATOM 391 O GLU A 23 7.415 -10.303 3.359 1.00 0.00 O ATOM 392 CB GLU A 23 10.145 -11.596 2.156 1.00 0.00 C ATOM 393 CG GLU A 23 9.210 -12.793 2.195 1.00 0.00 C ATOM 394 CD GLU A 23 9.932 -14.105 1.959 1.00 0.00 C ATOM 395 OE1 GLU A 23 10.046 -14.516 0.785 1.00 0.00 O ATOM 396 OE2 GLU A 23 10.382 -14.722 2.947 1.00 0.00 O ATOM 0 H GLU A 23 11.353 -9.468 1.839 1.00 0.00 H new ATOM 0 HA GLU A 23 8.738 -10.292 1.186 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.828 -11.707 1.314 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.753 -11.591 3.061 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.710 -12.827 3.163 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.434 -12.668 1.439 1.00 0.00 H new