USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=5 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 50:sc= 0.699 USER MOD Set 1.2: A 18 LYS NZ :NH3+ -138:sc= 0.0483 (180deg=-0.604) 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= -0.0263 X(o=-0.026,f=-0.026) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0537 X(o=-0.054,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 144:sc= 0.702 (180deg=0.206) 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 6.531 -0.086 1.083 1.00 0.00 N ATOM 60 CA CYS A 5 7.279 -0.799 2.112 1.00 0.00 C ATOM 61 C CYS A 5 8.702 -1.091 1.645 1.00 0.00 C ATOM 62 O CYS A 5 9.658 -0.955 2.409 1.00 0.00 O ATOM 63 CB CYS A 5 6.571 -2.106 2.473 1.00 0.00 C ATOM 64 SG CYS A 5 7.046 -2.784 4.096 1.00 0.00 S ATOM 0 HA CYS A 5 7.328 -0.164 2.997 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.494 -1.939 2.462 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.786 -2.848 1.704 1.00 0.00 H new ATOM 0 HG CYS A 5 6.394 -3.888 4.313 1.00 0.00 H new ATOM 69 N TYR A 6 8.835 -1.492 0.385 1.00 0.00 N ATOM 70 CA TYR A 6 10.140 -1.806 -0.183 1.00 0.00 C ATOM 71 C TYR A 6 11.099 -0.630 -0.026 1.00 0.00 C ATOM 72 O TYR A 6 12.299 -0.816 0.178 1.00 0.00 O ATOM 73 CB TYR A 6 10.001 -2.171 -1.662 1.00 0.00 C ATOM 74 CG TYR A 6 11.323 -2.269 -2.389 1.00 0.00 C ATOM 75 CD1 TYR A 6 11.550 -1.554 -3.558 1.00 0.00 C ATOM 76 CD2 TYR A 6 12.346 -3.077 -1.906 1.00 0.00 C ATOM 77 CE1 TYR A 6 12.757 -1.641 -4.226 1.00 0.00 C ATOM 78 CE2 TYR A 6 13.556 -3.168 -2.566 1.00 0.00 C ATOM 79 CZ TYR A 6 13.756 -2.449 -3.726 1.00 0.00 C ATOM 80 OH TYR A 6 14.960 -2.538 -4.387 1.00 0.00 O ATOM 0 H TYR A 6 8.055 -1.607 -0.262 1.00 0.00 H new ATOM 0 HA TYR A 6 10.548 -2.659 0.358 1.00 0.00 H new ATOM 0 HB2 TYR A 6 9.479 -3.124 -1.745 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.379 -1.424 -2.155 1.00 0.00 H new ATOM 0 HD1 TYR A 6 10.770 -0.919 -3.952 1.00 0.00 H new ATOM 0 HD2 TYR A 6 12.192 -3.643 -0.999 1.00 0.00 H new ATOM 0 HE1 TYR A 6 12.917 -1.079 -5.134 1.00 0.00 H new ATOM 0 HE2 TYR A 6 14.341 -3.799 -2.176 1.00 0.00 H new ATOM 0 HH TYR A 6 15.296 -1.637 -4.577 1.00 0.00 H new ATOM 90 N ARG A 7 10.561 0.581 -0.123 1.00 0.00 N ATOM 91 CA ARG A 7 11.368 1.789 0.007 1.00 0.00 C ATOM 92 C ARG A 7 12.145 1.784 1.321 1.00 0.00 C ATOM 93 O ARG A 7 13.284 2.246 1.381 1.00 0.00 O ATOM 94 CB ARG A 7 10.479 3.032 -0.068 1.00 0.00 C ATOM 95 CG ARG A 7 9.692 3.140 -1.364 1.00 0.00 C ATOM 96 CD ARG A 7 10.514 3.799 -2.461 1.00 0.00 C ATOM 97 NE ARG A 7 10.785 5.205 -2.172 1.00 0.00 N ATOM 98 CZ ARG A 7 11.706 5.921 -2.808 1.00 0.00 C ATOM 99 NH1 ARG A 7 12.440 5.366 -3.763 1.00 0.00 N ATOM 100 NH2 ARG A 7 11.895 7.195 -2.489 1.00 0.00 N ATOM 0 H ARG A 7 9.570 0.752 -0.291 1.00 0.00 H new ATOM 0 HA ARG A 7 12.081 1.811 -0.817 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.783 3.021 0.770 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.100 3.920 0.045 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.382 2.146 -1.687 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.783 3.717 -1.192 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.457 3.265 -2.578 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.983 3.720 -3.409 1.00 0.00 H new ATOM 0 HE ARG A 7 10.238 5.662 -1.443 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.298 4.387 -4.011 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.146 5.918 -4.249 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.333 7.626 -1.755 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.602 7.744 -2.978 1.00 0.00 H new ATOM 114 N MET A 8 11.520 1.260 2.370 1.00 0.00 N ATOM 115 CA MET A 8 12.153 1.195 3.682 1.00 0.00 C ATOM 116 C MET A 8 13.368 0.273 3.654 1.00 0.00 C ATOM 117 O MET A 8 14.344 0.494 4.372 1.00 0.00 O ATOM 118 CB MET A 8 11.152 0.708 4.731 1.00 0.00 C ATOM 119 CG MET A 8 9.951 1.624 4.897 1.00 0.00 C ATOM 120 SD MET A 8 10.390 3.224 5.603 1.00 0.00 S ATOM 121 CE MET A 8 9.740 4.334 4.356 1.00 0.00 C ATOM 0 H MET A 8 10.576 0.874 2.337 1.00 0.00 H new ATOM 0 HA MET A 8 12.487 2.198 3.947 1.00 0.00 H new ATOM 0 HB2 MET A 8 10.804 -0.287 4.454 1.00 0.00 H new ATOM 0 HB3 MET A 8 11.661 0.613 5.690 1.00 0.00 H new ATOM 0 HG2 MET A 8 9.479 1.777 3.927 1.00 0.00 H new ATOM 0 HG3 MET A 8 9.214 1.139 5.537 1.00 0.00 H new ATOM 0 HE1 MET A 8 9.934 5.365 4.650 1.00 0.00 H new ATOM 0 HE2 MET A 8 10.224 4.132 3.401 1.00 0.00 H new ATOM 0 HE3 MET A 8 8.665 4.181 4.258 1.00 0.00 H new ATOM 131 N CYS A 9 13.302 -0.761 2.822 1.00 0.00 N ATOM 132 CA CYS A 9 14.395 -1.717 2.701 1.00 0.00 C ATOM 133 C CYS A 9 15.647 -1.044 2.145 1.00 0.00 C ATOM 134 O CYS A 9 16.767 -1.476 2.416 1.00 0.00 O ATOM 135 CB CYS A 9 13.985 -2.881 1.797 1.00 0.00 C ATOM 136 SG CYS A 9 12.376 -3.621 2.222 1.00 0.00 S ATOM 0 H CYS A 9 12.502 -0.958 2.221 1.00 0.00 H new ATOM 0 HA CYS A 9 14.621 -2.100 3.696 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.951 -2.531 0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.753 -3.653 1.846 1.00 0.00 H new ATOM 141 N GLN A 10 15.447 0.015 1.368 1.00 0.00 N ATOM 142 CA GLN A 10 16.560 0.747 0.774 1.00 0.00 C ATOM 143 C GLN A 10 17.555 1.187 1.843 1.00 0.00 C ATOM 144 O GLN A 10 18.741 1.363 1.566 1.00 0.00 O ATOM 145 CB GLN A 10 16.045 1.966 0.007 1.00 0.00 C ATOM 146 CG GLN A 10 17.115 2.663 -0.817 1.00 0.00 C ATOM 147 CD GLN A 10 17.534 1.858 -2.031 1.00 0.00 C ATOM 148 OE1 GLN A 10 16.762 1.692 -2.976 1.00 0.00 O ATOM 149 NE2 GLN A 10 18.761 1.352 -2.012 1.00 0.00 N ATOM 0 H GLN A 10 14.526 0.385 1.135 1.00 0.00 H new ATOM 0 HA GLN A 10 17.072 0.080 0.080 1.00 0.00 H new ATOM 0 HB2 GLN A 10 15.236 1.654 -0.653 1.00 0.00 H new ATOM 0 HB3 GLN A 10 15.622 2.678 0.715 1.00 0.00 H new ATOM 0 HG2 GLN A 10 16.743 3.635 -1.141 1.00 0.00 H new ATOM 0 HG3 GLN A 10 17.987 2.849 -0.190 1.00 0.00 H new ATOM 0 HE21 GLN A 10 19.367 1.515 -1.208 1.00 0.00 H new ATOM 0 HE22 GLN A 10 19.098 0.801 -2.801 1.00 0.00 H new ATOM 158 N ARG A 11 17.063 1.363 3.065 1.00 0.00 N ATOM 159 CA ARG A 11 17.908 1.784 4.176 1.00 0.00 C ATOM 160 C ARG A 11 18.969 0.731 4.481 1.00 0.00 C ATOM 161 O ARG A 11 20.035 1.044 5.011 1.00 0.00 O ATOM 162 CB ARG A 11 17.059 2.044 5.421 1.00 0.00 C ATOM 163 CG ARG A 11 16.619 0.776 6.134 1.00 0.00 C ATOM 164 CD ARG A 11 15.413 1.028 7.026 1.00 0.00 C ATOM 165 NE ARG A 11 15.787 1.673 8.282 1.00 0.00 N ATOM 166 CZ ARG A 11 14.922 1.952 9.251 1.00 0.00 C ATOM 167 NH1 ARG A 11 13.641 1.642 9.109 1.00 0.00 N ATOM 168 NH2 ARG A 11 15.339 2.540 10.365 1.00 0.00 N ATOM 0 H ARG A 11 16.083 1.221 3.311 1.00 0.00 H new ATOM 0 HA ARG A 11 18.410 2.708 3.888 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.628 2.662 6.115 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.176 2.615 5.135 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.375 0.010 5.398 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.443 0.390 6.735 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.695 1.654 6.497 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.915 0.082 7.238 1.00 0.00 H new ATOM 0 HE ARG A 11 16.766 1.923 8.423 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.318 1.188 8.255 1.00 0.00 H new ATOM 0 HH12 ARG A 11 12.979 1.857 9.854 1.00 0.00 H new ATOM 0 HH21 ARG A 11 16.324 2.778 10.478 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.674 2.754 11.108 1.00 0.00 H new ATOM 182 N TYR A 12 18.669 -0.518 4.144 1.00 0.00 N ATOM 183 CA TYR A 12 19.595 -1.618 4.385 1.00 0.00 C ATOM 184 C TYR A 12 20.618 -1.726 3.258 1.00 0.00 C ATOM 185 O TYR A 12 20.272 -1.643 2.079 1.00 0.00 O ATOM 186 CB TYR A 12 18.830 -2.936 4.522 1.00 0.00 C ATOM 187 CG TYR A 12 18.001 -3.026 5.783 1.00 0.00 C ATOM 188 CD1 TYR A 12 18.603 -3.200 7.023 1.00 0.00 C ATOM 189 CD2 TYR A 12 16.615 -2.939 5.735 1.00 0.00 C ATOM 190 CE1 TYR A 12 17.849 -3.284 8.178 1.00 0.00 C ATOM 191 CE2 TYR A 12 15.853 -3.020 6.884 1.00 0.00 C ATOM 192 CZ TYR A 12 16.475 -3.193 8.103 1.00 0.00 C ATOM 193 OH TYR A 12 15.720 -3.276 9.251 1.00 0.00 O ATOM 0 H TYR A 12 17.792 -0.794 3.703 1.00 0.00 H new ATOM 0 HA TYR A 12 20.126 -1.415 5.315 1.00 0.00 H new ATOM 0 HB2 TYR A 12 18.177 -3.059 3.658 1.00 0.00 H new ATOM 0 HB3 TYR A 12 19.541 -3.762 4.504 1.00 0.00 H new ATOM 0 HD1 TYR A 12 19.679 -3.271 7.085 1.00 0.00 H new ATOM 0 HD2 TYR A 12 16.125 -2.806 4.782 1.00 0.00 H new ATOM 0 HE1 TYR A 12 18.333 -3.420 9.134 1.00 0.00 H new ATOM 0 HE2 TYR A 12 14.777 -2.948 6.828 1.00 0.00 H new ATOM 0 HH TYR A 12 14.770 -3.192 9.025 1.00 0.00 H new ATOM 203 N HIS A 13 21.880 -1.913 3.630 1.00 0.00 N ATOM 204 CA HIS A 13 22.956 -2.034 2.652 1.00 0.00 C ATOM 205 C HIS A 13 23.214 -3.497 2.306 1.00 0.00 C ATOM 206 O HIS A 13 23.628 -3.818 1.192 1.00 0.00 O ATOM 207 CB HIS A 13 24.235 -1.390 3.186 1.00 0.00 C ATOM 208 CG HIS A 13 24.284 0.095 2.995 1.00 0.00 C ATOM 209 ND1 HIS A 13 24.604 0.974 4.008 1.00 0.00 N ATOM 210 CD2 HIS A 13 24.052 0.854 1.899 1.00 0.00 C ATOM 211 CE1 HIS A 13 24.566 2.210 3.544 1.00 0.00 C ATOM 212 NE2 HIS A 13 24.233 2.165 2.266 1.00 0.00 N ATOM 0 H HIS A 13 22.183 -1.984 4.601 1.00 0.00 H new ATOM 0 HA HIS A 13 22.649 -1.514 1.745 1.00 0.00 H new ATOM 0 HB2 HIS A 13 24.329 -1.614 4.249 1.00 0.00 H new ATOM 0 HB3 HIS A 13 25.094 -1.840 2.688 1.00 0.00 H new ATOM 0 HD2 HIS A 13 23.776 0.496 0.918 1.00 0.00 H new ATOM 0 HE1 HIS A 13 24.772 3.105 4.112 1.00 0.00 H new ATOM 0 HE2 HIS A 13 24.128 2.973 1.652 1.00 0.00 H new ATOM 220 N ASP A 14 22.969 -4.379 3.269 1.00 0.00 N ATOM 221 CA ASP A 14 23.175 -5.808 3.067 1.00 0.00 C ATOM 222 C ASP A 14 22.080 -6.396 2.182 1.00 0.00 C ATOM 223 O ASP A 14 20.907 -6.411 2.557 1.00 0.00 O ATOM 224 CB ASP A 14 23.206 -6.536 4.412 1.00 0.00 C ATOM 225 CG ASP A 14 24.540 -7.207 4.676 1.00 0.00 C ATOM 226 OD1 ASP A 14 24.692 -8.391 4.307 1.00 0.00 O ATOM 227 OD2 ASP A 14 25.431 -6.549 5.251 1.00 0.00 O ATOM 0 H ASP A 14 22.628 -4.129 4.197 1.00 0.00 H new ATOM 0 HA ASP A 14 24.134 -5.944 2.567 1.00 0.00 H new ATOM 0 HB2 ASP A 14 22.995 -5.826 5.211 1.00 0.00 H new ATOM 0 HB3 ASP A 14 22.415 -7.285 4.435 1.00 0.00 H new ATOM 232 N ARG A 15 22.470 -6.877 1.007 1.00 0.00 N ATOM 233 CA ARG A 15 21.522 -7.463 0.068 1.00 0.00 C ATOM 234 C ARG A 15 20.674 -8.533 0.748 1.00 0.00 C ATOM 235 O ARG A 15 19.495 -8.698 0.434 1.00 0.00 O ATOM 236 CB ARG A 15 22.261 -8.067 -1.128 1.00 0.00 C ATOM 237 CG ARG A 15 23.461 -8.914 -0.737 1.00 0.00 C ATOM 238 CD ARG A 15 24.768 -8.181 -0.991 1.00 0.00 C ATOM 239 NE ARG A 15 25.725 -8.375 0.095 1.00 0.00 N ATOM 240 CZ ARG A 15 26.437 -9.485 0.257 1.00 0.00 C ATOM 241 NH1 ARG A 15 26.301 -10.494 -0.592 1.00 0.00 N ATOM 242 NH2 ARG A 15 27.288 -9.587 1.271 1.00 0.00 N ATOM 0 H ARG A 15 23.437 -6.872 0.682 1.00 0.00 H new ATOM 0 HA ARG A 15 20.862 -6.670 -0.284 1.00 0.00 H new ATOM 0 HB2 ARG A 15 21.566 -8.680 -1.702 1.00 0.00 H new ATOM 0 HB3 ARG A 15 22.593 -7.262 -1.784 1.00 0.00 H new ATOM 0 HG2 ARG A 15 23.391 -9.180 0.318 1.00 0.00 H new ATOM 0 HG3 ARG A 15 23.450 -9.846 -1.303 1.00 0.00 H new ATOM 0 HD2 ARG A 15 25.205 -8.532 -1.926 1.00 0.00 H new ATOM 0 HD3 ARG A 15 24.569 -7.116 -1.113 1.00 0.00 H new ATOM 0 HE ARG A 15 25.854 -7.617 0.766 1.00 0.00 H new ATOM 0 HH11 ARG A 15 25.648 -10.419 -1.372 1.00 0.00 H new ATOM 0 HH12 ARG A 15 26.849 -11.345 -0.465 1.00 0.00 H new ATOM 0 HH21 ARG A 15 27.396 -8.813 1.926 1.00 0.00 H new ATOM 0 HH22 ARG A 15 27.834 -10.440 1.395 1.00 0.00 H new ATOM 256 N ARG A 16 21.282 -9.257 1.682 1.00 0.00 N ATOM 257 CA ARG A 16 20.583 -10.313 2.406 1.00 0.00 C ATOM 258 C ARG A 16 19.454 -9.735 3.254 1.00 0.00 C ATOM 259 O ARG A 16 18.377 -10.322 3.353 1.00 0.00 O ATOM 260 CB ARG A 16 21.561 -11.083 3.295 1.00 0.00 C ATOM 261 CG ARG A 16 20.933 -12.274 4.001 1.00 0.00 C ATOM 262 CD ARG A 16 20.425 -13.307 3.007 1.00 0.00 C ATOM 263 NE ARG A 16 21.495 -13.816 2.153 1.00 0.00 N ATOM 264 CZ ARG A 16 22.357 -14.752 2.535 1.00 0.00 C ATOM 265 NH1 ARG A 16 22.275 -15.279 3.749 1.00 0.00 N ATOM 266 NH2 ARG A 16 23.303 -15.164 1.700 1.00 0.00 N ATOM 0 H ARG A 16 22.257 -9.132 1.955 1.00 0.00 H new ATOM 0 HA ARG A 16 20.151 -10.997 1.675 1.00 0.00 H new ATOM 0 HB2 ARG A 16 22.396 -11.431 2.686 1.00 0.00 H new ATOM 0 HB3 ARG A 16 21.972 -10.404 4.042 1.00 0.00 H new ATOM 0 HG2 ARG A 16 21.667 -12.734 4.663 1.00 0.00 H new ATOM 0 HG3 ARG A 16 20.108 -11.934 4.627 1.00 0.00 H new ATOM 0 HD2 ARG A 16 19.967 -14.136 3.547 1.00 0.00 H new ATOM 0 HD3 ARG A 16 19.647 -12.862 2.387 1.00 0.00 H new ATOM 0 HE ARG A 16 21.585 -13.432 1.212 1.00 0.00 H new ATOM 0 HH11 ARG A 16 21.548 -14.966 4.393 1.00 0.00 H new ATOM 0 HH12 ARG A 16 22.938 -15.997 4.039 1.00 0.00 H new ATOM 0 HH21 ARG A 16 23.368 -14.762 0.765 1.00 0.00 H new ATOM 0 HH22 ARG A 16 23.965 -15.883 1.994 1.00 0.00 H new ATOM 280 N GLU A 17 19.709 -8.582 3.863 1.00 0.00 N ATOM 281 CA GLU A 17 18.714 -7.926 4.703 1.00 0.00 C ATOM 282 C GLU A 17 17.631 -7.269 3.853 1.00 0.00 C ATOM 283 O GLU A 17 16.460 -7.241 4.230 1.00 0.00 O ATOM 284 CB GLU A 17 19.380 -6.879 5.599 1.00 0.00 C ATOM 285 CG GLU A 17 20.028 -7.465 6.842 1.00 0.00 C ATOM 286 CD GLU A 17 20.235 -6.433 7.934 1.00 0.00 C ATOM 287 OE1 GLU A 17 19.230 -5.987 8.526 1.00 0.00 O ATOM 288 OE2 GLU A 17 21.401 -6.071 8.195 1.00 0.00 O ATOM 0 H GLU A 17 20.596 -8.083 3.791 1.00 0.00 H new ATOM 0 HA GLU A 17 18.248 -8.686 5.330 1.00 0.00 H new ATOM 0 HB2 GLU A 17 20.136 -6.347 5.022 1.00 0.00 H new ATOM 0 HB3 GLU A 17 18.634 -6.144 5.901 1.00 0.00 H new ATOM 0 HG2 GLU A 17 19.405 -8.274 7.225 1.00 0.00 H new ATOM 0 HG3 GLU A 17 20.990 -7.903 6.574 1.00 0.00 H new ATOM 295 N LYS A 18 18.032 -6.739 2.702 1.00 0.00 N ATOM 296 CA LYS A 18 17.098 -6.082 1.795 1.00 0.00 C ATOM 297 C LYS A 18 16.086 -7.079 1.240 1.00 0.00 C ATOM 298 O LYS A 18 14.883 -6.817 1.228 1.00 0.00 O ATOM 299 CB LYS A 18 17.855 -5.414 0.645 1.00 0.00 C ATOM 300 CG LYS A 18 17.082 -4.289 -0.021 1.00 0.00 C ATOM 301 CD LYS A 18 17.952 -3.061 -0.228 1.00 0.00 C ATOM 302 CE LYS A 18 17.865 -2.551 -1.658 1.00 0.00 C ATOM 303 NZ LYS A 18 16.465 -2.224 -2.046 1.00 0.00 N ATOM 0 H LYS A 18 18.998 -6.752 2.375 1.00 0.00 H new ATOM 0 HA LYS A 18 16.560 -5.320 2.358 1.00 0.00 H new ATOM 0 HB2 LYS A 18 18.799 -5.021 1.023 1.00 0.00 H new ATOM 0 HB3 LYS A 18 18.100 -6.168 -0.103 1.00 0.00 H new ATOM 0 HG2 LYS A 18 16.698 -4.630 -0.982 1.00 0.00 H new ATOM 0 HG3 LYS A 18 16.220 -4.026 0.592 1.00 0.00 H new ATOM 0 HD2 LYS A 18 17.642 -2.274 0.460 1.00 0.00 H new ATOM 0 HD3 LYS A 18 18.988 -3.303 0.011 1.00 0.00 H new ATOM 0 HE2 LYS A 18 18.488 -1.663 -1.766 1.00 0.00 H new ATOM 0 HE3 LYS A 18 18.264 -3.305 -2.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 16.284 -2.563 -3.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 15.805 -2.686 -1.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 16.326 -1.194 -2.009 1.00 0.00 H new ATOM 317 N LYS A 19 16.581 -8.224 0.782 1.00 0.00 N ATOM 318 CA LYS A 19 15.720 -9.263 0.227 1.00 0.00 C ATOM 319 C LYS A 19 14.629 -9.652 1.220 1.00 0.00 C ATOM 320 O LYS A 19 13.443 -9.624 0.893 1.00 0.00 O ATOM 321 CB LYS A 19 16.548 -10.494 -0.146 1.00 0.00 C ATOM 322 CG LYS A 19 15.974 -11.282 -1.311 1.00 0.00 C ATOM 323 CD LYS A 19 15.270 -12.543 -0.838 1.00 0.00 C ATOM 324 CE LYS A 19 13.788 -12.298 -0.600 1.00 0.00 C ATOM 325 NZ LYS A 19 12.957 -13.451 -1.043 1.00 0.00 N ATOM 0 H LYS A 19 17.574 -8.456 0.784 1.00 0.00 H new ATOM 0 HA LYS A 19 15.245 -8.867 -0.671 1.00 0.00 H new ATOM 0 HB2 LYS A 19 17.561 -10.178 -0.396 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.623 -11.148 0.723 1.00 0.00 H new ATOM 0 HG2 LYS A 19 15.272 -10.657 -1.863 1.00 0.00 H new ATOM 0 HG3 LYS A 19 16.775 -11.548 -2.001 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.395 -13.331 -1.581 1.00 0.00 H new ATOM 0 HD3 LYS A 19 15.734 -12.896 0.083 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.616 -12.113 0.460 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.478 -11.400 -1.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.154 -13.570 -0.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.602 -13.274 -2.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.534 -14.316 -1.041 1.00 0.00 H new ATOM 339 N GLN A 20 15.039 -10.014 2.431 1.00 0.00 N ATOM 340 CA GLN A 20 14.096 -10.408 3.471 1.00 0.00 C ATOM 341 C GLN A 20 13.049 -9.322 3.696 1.00 0.00 C ATOM 342 O GLN A 20 11.859 -9.609 3.826 1.00 0.00 O ATOM 343 CB GLN A 20 14.836 -10.699 4.777 1.00 0.00 C ATOM 344 CG GLN A 20 13.970 -11.372 5.830 1.00 0.00 C ATOM 345 CD GLN A 20 13.789 -12.856 5.575 1.00 0.00 C ATOM 346 OE1 GLN A 20 12.747 -13.291 5.086 1.00 0.00 O ATOM 347 NE2 GLN A 20 14.807 -13.642 5.907 1.00 0.00 N ATOM 0 H GLN A 20 16.018 -10.043 2.716 1.00 0.00 H new ATOM 0 HA GLN A 20 13.588 -11.314 3.141 1.00 0.00 H new ATOM 0 HB2 GLN A 20 15.695 -11.335 4.564 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.224 -9.764 5.181 1.00 0.00 H new ATOM 0 HG2 GLN A 20 14.421 -11.228 6.812 1.00 0.00 H new ATOM 0 HG3 GLN A 20 12.993 -10.889 5.854 1.00 0.00 H new ATOM 0 HE21 GLN A 20 15.653 -13.238 6.310 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.743 -14.649 5.759 1.00 0.00 H new ATOM 356 N CYS A 21 13.501 -8.073 3.742 1.00 0.00 N ATOM 357 CA CYS A 21 12.604 -6.942 3.953 1.00 0.00 C ATOM 358 C CYS A 21 11.641 -6.786 2.780 1.00 0.00 C ATOM 359 O CYS A 21 10.452 -6.527 2.969 1.00 0.00 O ATOM 360 CB CYS A 21 13.409 -5.655 4.142 1.00 0.00 C ATOM 361 SG CYS A 21 12.396 -4.141 4.162 1.00 0.00 S ATOM 0 H CYS A 21 14.483 -7.818 3.636 1.00 0.00 H new ATOM 0 HA CYS A 21 12.022 -7.134 4.854 1.00 0.00 H new ATOM 0 HB2 CYS A 21 13.964 -5.720 5.078 1.00 0.00 H new ATOM 0 HB3 CYS A 21 14.144 -5.577 3.340 1.00 0.00 H new ATOM 366 N LYS A 22 12.162 -6.945 1.568 1.00 0.00 N ATOM 367 CA LYS A 22 11.350 -6.824 0.364 1.00 0.00 C ATOM 368 C LYS A 22 10.163 -7.781 0.409 1.00 0.00 C ATOM 369 O LYS A 22 9.012 -7.353 0.476 1.00 0.00 O ATOM 370 CB LYS A 22 12.198 -7.104 -0.879 1.00 0.00 C ATOM 371 CG LYS A 22 11.390 -7.187 -2.162 1.00 0.00 C ATOM 372 CD LYS A 22 10.748 -5.852 -2.503 1.00 0.00 C ATOM 373 CE LYS A 22 9.510 -6.033 -3.367 1.00 0.00 C ATOM 374 NZ LYS A 22 9.859 -6.277 -4.794 1.00 0.00 N ATOM 0 H LYS A 22 13.144 -7.158 1.394 1.00 0.00 H new ATOM 0 HA LYS A 22 10.970 -5.804 0.314 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.947 -6.319 -0.982 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.736 -8.041 -0.737 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.037 -7.501 -2.981 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.617 -7.948 -2.058 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.479 -5.331 -1.584 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.469 -5.223 -3.026 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.923 -6.870 -2.989 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.883 -5.144 -3.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.988 -6.395 -5.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.398 -5.467 -5.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.436 -7.139 -4.868 1.00 0.00 H new ATOM 388 N GLU A 23 10.453 -9.078 0.372 1.00 0.00 N ATOM 389 CA GLU A 23 9.409 -10.095 0.409 1.00 0.00 C ATOM 390 C GLU A 23 8.612 -10.009 1.708 1.00 0.00 C ATOM 391 O GLU A 23 7.383 -10.067 1.700 1.00 0.00 O ATOM 392 CB GLU A 23 10.019 -11.491 0.264 1.00 0.00 C ATOM 393 CG GLU A 23 9.036 -12.536 -0.235 1.00 0.00 C ATOM 394 CD GLU A 23 9.328 -13.920 0.313 1.00 0.00 C ATOM 395 OE1 GLU A 23 8.374 -14.600 0.744 1.00 0.00 O ATOM 396 OE2 GLU A 23 10.510 -14.322 0.311 1.00 0.00 O ATOM 0 H GLU A 23 11.402 -9.449 0.316 1.00 0.00 H new ATOM 0 HA GLU A 23 8.732 -9.914 -0.426 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.863 -11.440 -0.424 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.414 -11.808 1.229 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.025 -12.243 0.048 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.066 -12.567 -1.324 1.00 0.00 H new