USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 5 CYS SG : rot 51:sc= -2.44 USER MOD Set 1.2: A 8 CYS SG : rot 180:sc= -3.01 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -10.3! C(o=-28!,f=-30!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -11.7! C(o=-30!,f=-28!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 66:sc= 1.43 USER MOD Single : A 17 HIS : no HD1:sc= -1.33 X(o=-1.3,f=-1.8) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 83:sc= 0.131 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.134 11.276 -2.609 1.00 0.00 N ATOM 45 CA PHE A 3 -8.797 10.718 -2.785 1.00 0.00 C ATOM 46 C PHE A 3 -8.791 9.230 -2.433 1.00 0.00 C ATOM 47 O PHE A 3 -8.934 8.858 -1.267 1.00 0.00 O ATOM 48 CB PHE A 3 -7.791 11.477 -1.912 1.00 0.00 C ATOM 49 CG PHE A 3 -6.416 11.584 -2.513 1.00 0.00 C ATOM 50 CD1 PHE A 3 -5.465 10.606 -2.274 1.00 0.00 C ATOM 51 CD2 PHE A 3 -6.074 12.663 -3.311 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.199 10.698 -2.817 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.808 12.763 -3.858 1.00 0.00 C ATOM 54 CZ PHE A 3 -3.870 11.778 -3.612 1.00 0.00 C ATOM 0 HA PHE A 3 -8.506 10.827 -3.830 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.173 12.480 -1.724 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.716 10.979 -0.946 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -5.717 9.759 -1.654 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.804 13.434 -3.508 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.468 9.928 -2.621 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.552 13.610 -4.477 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.882 11.853 -4.041 1.00 0.00 H new ATOM 64 N ALA A 4 -8.633 8.384 -3.453 1.00 0.00 N ATOM 65 CA ALA A 4 -8.614 6.940 -3.263 1.00 0.00 C ATOM 66 C ALA A 4 -7.242 6.354 -3.587 1.00 0.00 C ATOM 67 O ALA A 4 -6.549 6.831 -4.488 1.00 0.00 O ATOM 68 CB ALA A 4 -9.691 6.279 -4.111 1.00 0.00 C ATOM 0 H ALA A 4 -8.516 8.680 -4.422 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.822 6.738 -2.212 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.664 5.200 -3.958 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.669 6.662 -3.820 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.513 6.501 -5.163 1.00 0.00 H new ATOM 74 N CYS A 5 -6.856 5.317 -2.841 1.00 0.00 N ATOM 75 CA CYS A 5 -5.566 4.659 -3.038 1.00 0.00 C ATOM 76 C CYS A 5 -5.474 4.027 -4.423 1.00 0.00 C ATOM 77 O CYS A 5 -6.488 3.641 -5.007 1.00 0.00 O ATOM 78 CB CYS A 5 -5.351 3.578 -1.976 1.00 0.00 C ATOM 79 SG CYS A 5 -5.510 4.165 -0.276 1.00 0.00 S ATOM 0 H CYS A 5 -7.421 4.915 -2.093 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.791 5.421 -2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -6.071 2.776 -2.140 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.358 3.148 -2.108 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.626 4.820 -0.145 1.00 0.00 H new ATOM 85 N PRO A 6 -4.249 3.893 -4.964 1.00 0.00 N ATOM 86 CA PRO A 6 -4.033 3.284 -6.279 1.00 0.00 C ATOM 87 C PRO A 6 -4.390 1.794 -6.283 1.00 0.00 C ATOM 88 O PRO A 6 -4.595 1.202 -7.343 1.00 0.00 O ATOM 89 CB PRO A 6 -2.530 3.475 -6.538 1.00 0.00 C ATOM 90 CG PRO A 6 -2.065 4.457 -5.514 1.00 0.00 C ATOM 91 CD PRO A 6 -2.985 4.306 -4.338 1.00 0.00 C ATOM 0 HA PRO A 6 -4.662 3.739 -7.044 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.994 2.530 -6.446 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.351 3.847 -7.547 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.032 4.260 -5.227 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.099 5.473 -5.906 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.620 3.559 -3.632 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.093 5.240 -3.786 1.00 0.00 H new ATOM 99 N GLU A 7 -4.459 1.197 -5.087 1.00 0.00 N ATOM 100 CA GLU A 7 -4.784 -0.215 -4.943 1.00 0.00 C ATOM 101 C GLU A 7 -6.258 -0.419 -4.572 1.00 0.00 C ATOM 102 O GLU A 7 -6.962 -1.180 -5.237 1.00 0.00 O ATOM 103 CB GLU A 7 -3.886 -0.850 -3.880 1.00 0.00 C ATOM 104 CG GLU A 7 -2.396 -0.720 -4.167 1.00 0.00 C ATOM 105 CD GLU A 7 -1.814 0.599 -3.685 1.00 0.00 C ATOM 106 OE1 GLU A 7 -1.980 0.923 -2.490 1.00 0.00 O ATOM 107 OE2 GLU A 7 -1.191 1.307 -4.503 1.00 0.00 O ATOM 0 H GLU A 7 -4.292 1.679 -4.204 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.611 -0.699 -5.904 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.101 -0.389 -2.916 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.137 -1.907 -3.792 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.866 -1.542 -3.687 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.228 -0.815 -5.240 1.00 0.00 H new ATOM 114 N CYS A 8 -6.718 0.253 -3.506 1.00 0.00 N ATOM 115 CA CYS A 8 -8.111 0.116 -3.065 1.00 0.00 C ATOM 116 C CYS A 8 -8.967 1.310 -3.451 1.00 0.00 C ATOM 117 O CYS A 8 -8.470 2.389 -3.774 1.00 0.00 O ATOM 118 CB CYS A 8 -8.212 -0.107 -1.552 1.00 0.00 C ATOM 119 SG CYS A 8 -7.706 1.301 -0.530 1.00 0.00 S ATOM 0 H CYS A 8 -6.154 0.888 -2.941 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.494 -0.763 -3.583 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.243 -0.362 -1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.599 -0.968 -1.286 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.836 0.994 0.727 1.00 0.00 H new ATOM 125 N PRO A 9 -10.287 1.098 -3.412 1.00 0.00 N ATOM 126 CA PRO A 9 -11.283 2.110 -3.746 1.00 0.00 C ATOM 127 C PRO A 9 -11.634 3.034 -2.572 1.00 0.00 C ATOM 128 O PRO A 9 -12.298 4.053 -2.764 1.00 0.00 O ATOM 129 CB PRO A 9 -12.491 1.259 -4.133 1.00 0.00 C ATOM 130 CG PRO A 9 -12.378 0.031 -3.288 1.00 0.00 C ATOM 131 CD PRO A 9 -10.905 -0.182 -3.028 1.00 0.00 C ATOM 0 HA PRO A 9 -10.930 2.790 -4.522 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.425 1.787 -3.941 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.477 1.012 -5.194 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.923 0.154 -2.352 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.810 -0.831 -3.797 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.715 -0.419 -1.981 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.511 -1.009 -3.619 1.00 0.00 H new ATOM 139 N LYS A 10 -11.195 2.664 -1.360 1.00 0.00 N ATOM 140 CA LYS A 10 -11.471 3.448 -0.153 1.00 0.00 C ATOM 141 C LYS A 10 -11.249 4.942 -0.378 1.00 0.00 C ATOM 142 O LYS A 10 -10.212 5.359 -0.901 1.00 0.00 O ATOM 143 CB LYS A 10 -10.596 2.965 1.008 1.00 0.00 C ATOM 144 CG LYS A 10 -11.341 2.106 2.019 1.00 0.00 C ATOM 145 CD LYS A 10 -12.163 2.954 2.977 1.00 0.00 C ATOM 146 CE LYS A 10 -13.628 3.000 2.570 1.00 0.00 C ATOM 147 NZ LYS A 10 -14.416 3.922 3.434 1.00 0.00 N ATOM 0 H LYS A 10 -10.645 1.822 -1.192 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.522 3.299 0.095 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.758 2.394 0.607 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.176 3.831 1.520 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.996 1.411 1.494 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.627 1.506 2.584 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -12.078 2.550 3.986 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.761 3.967 3.004 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.706 3.320 1.531 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -14.052 1.998 2.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -15.409 3.925 3.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.363 3.602 4.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -14.028 4.884 3.360 1.00 0.00 H new ATOM 161 N ARG A 11 -12.236 5.737 0.030 1.00 0.00 N ATOM 162 CA ARG A 11 -12.171 7.189 -0.106 1.00 0.00 C ATOM 163 C ARG A 11 -11.740 7.834 1.209 1.00 0.00 C ATOM 164 O ARG A 11 -12.416 7.700 2.231 1.00 0.00 O ATOM 165 CB ARG A 11 -13.526 7.755 -0.554 1.00 0.00 C ATOM 166 CG ARG A 11 -14.678 7.434 0.392 1.00 0.00 C ATOM 167 CD ARG A 11 -15.782 6.654 -0.307 1.00 0.00 C ATOM 168 NE ARG A 11 -15.502 5.217 -0.343 1.00 0.00 N ATOM 169 CZ ARG A 11 -15.088 4.553 -1.429 1.00 0.00 C ATOM 170 NH1 ARG A 11 -14.908 5.185 -2.587 1.00 0.00 N ATOM 171 NH2 ARG A 11 -14.852 3.248 -1.353 1.00 0.00 N ATOM 0 H ARG A 11 -13.096 5.396 0.460 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.429 7.423 -0.869 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.441 8.837 -0.652 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.762 7.363 -1.543 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.304 6.856 1.237 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -15.087 8.361 0.795 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -16.728 6.826 0.206 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -15.900 7.026 -1.325 1.00 0.00 H new ATOM 0 HE ARG A 11 -15.631 4.686 0.518 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -15.086 6.187 -2.654 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.592 4.667 -3.407 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.986 2.756 -0.470 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -14.536 2.738 -2.178 1.00 0.00 H new ATOM 185 N PHE A 12 -10.609 8.534 1.175 1.00 0.00 N ATOM 186 CA PHE A 12 -10.084 9.205 2.362 1.00 0.00 C ATOM 187 C PHE A 12 -10.459 10.688 2.344 1.00 0.00 C ATOM 188 O PHE A 12 -11.180 11.143 1.453 1.00 0.00 O ATOM 189 CB PHE A 12 -8.559 9.058 2.442 1.00 0.00 C ATOM 190 CG PHE A 12 -8.054 7.634 2.481 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.358 6.732 1.468 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.250 7.205 3.526 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.874 5.436 1.503 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.760 5.913 3.563 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.072 5.025 2.552 1.00 0.00 C ATOM 0 H PHE A 12 -10.038 8.652 0.338 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.527 8.734 3.240 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.115 9.561 1.583 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.206 9.577 3.333 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.980 7.047 0.643 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.003 7.891 4.323 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.123 4.745 0.711 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.132 5.597 4.383 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.691 4.015 2.581 1.00 0.00 H new ATOM 205 N MET A 13 -9.967 11.438 3.330 1.00 0.00 N ATOM 206 CA MET A 13 -10.254 12.869 3.424 1.00 0.00 C ATOM 207 C MET A 13 -9.131 13.713 2.814 1.00 0.00 C ATOM 208 O MET A 13 -9.390 14.778 2.248 1.00 0.00 O ATOM 209 CB MET A 13 -10.475 13.272 4.886 1.00 0.00 C ATOM 210 CG MET A 13 -11.901 13.061 5.368 1.00 0.00 C ATOM 211 SD MET A 13 -12.265 11.334 5.737 1.00 0.00 S ATOM 212 CE MET A 13 -13.740 11.080 4.752 1.00 0.00 C ATOM 0 H MET A 13 -9.369 11.079 4.074 1.00 0.00 H new ATOM 0 HA MET A 13 -11.164 13.059 2.855 1.00 0.00 H new ATOM 0 HB2 MET A 13 -9.798 12.698 5.518 1.00 0.00 H new ATOM 0 HB3 MET A 13 -10.211 14.322 5.008 1.00 0.00 H new ATOM 0 HG2 MET A 13 -12.071 13.662 6.261 1.00 0.00 H new ATOM 0 HG3 MET A 13 -12.594 13.419 4.607 1.00 0.00 H new ATOM 0 HE1 MET A 13 -14.088 10.054 4.875 1.00 0.00 H new ATOM 0 HE2 MET A 13 -14.519 11.769 5.079 1.00 0.00 H new ATOM 0 HE3 MET A 13 -13.512 11.262 3.702 1.00 0.00 H new ATOM 222 N ARG A 14 -7.886 13.241 2.935 1.00 0.00 N ATOM 223 CA ARG A 14 -6.729 13.966 2.398 1.00 0.00 C ATOM 224 C ARG A 14 -5.746 13.016 1.719 1.00 0.00 C ATOM 225 O ARG A 14 -5.730 11.822 2.004 1.00 0.00 O ATOM 226 CB ARG A 14 -6.015 14.731 3.519 1.00 0.00 C ATOM 227 CG ARG A 14 -6.882 15.777 4.201 1.00 0.00 C ATOM 228 CD ARG A 14 -7.613 15.196 5.403 1.00 0.00 C ATOM 229 NE ARG A 14 -7.304 15.917 6.638 1.00 0.00 N ATOM 230 CZ ARG A 14 -8.046 16.913 7.134 1.00 0.00 C ATOM 231 NH1 ARG A 14 -9.141 17.325 6.500 1.00 0.00 N ATOM 232 NH2 ARG A 14 -7.688 17.501 8.271 1.00 0.00 N ATOM 0 H ARG A 14 -7.654 12.363 3.399 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.096 14.672 1.653 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.667 14.019 4.267 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.131 15.218 3.107 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.261 16.614 4.521 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.607 16.172 3.489 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.688 15.229 5.224 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.342 14.147 5.519 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.468 15.642 7.154 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.422 16.880 5.626 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.699 18.086 6.888 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.849 17.192 8.763 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.252 18.261 8.652 1.00 0.00 H new ATOM 246 N SER A 15 -4.920 13.562 0.825 1.00 0.00 N ATOM 247 CA SER A 15 -3.921 12.769 0.106 1.00 0.00 C ATOM 248 C SER A 15 -2.978 12.056 1.078 1.00 0.00 C ATOM 249 O SER A 15 -2.674 10.875 0.900 1.00 0.00 O ATOM 250 CB SER A 15 -3.116 13.666 -0.842 1.00 0.00 C ATOM 251 OG SER A 15 -2.076 12.943 -1.478 1.00 0.00 O ATOM 0 H SER A 15 -4.923 14.552 0.581 1.00 0.00 H new ATOM 0 HA SER A 15 -4.447 12.012 -0.476 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.780 14.090 -1.595 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.692 14.501 -0.284 1.00 0.00 H new ATOM 0 HG SER A 15 -2.464 12.267 -2.072 1.00 0.00 H new ATOM 257 N ASP A 16 -2.526 12.777 2.108 1.00 0.00 N ATOM 258 CA ASP A 16 -1.624 12.207 3.112 1.00 0.00 C ATOM 259 C ASP A 16 -2.295 11.056 3.865 1.00 0.00 C ATOM 260 O ASP A 16 -1.632 10.083 4.228 1.00 0.00 O ATOM 261 CB ASP A 16 -1.147 13.279 4.099 1.00 0.00 C ATOM 262 CG ASP A 16 -2.280 14.122 4.655 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.709 15.072 3.966 1.00 0.00 O ATOM 264 OD2 ASP A 16 -2.739 13.833 5.779 1.00 0.00 O ATOM 0 H ASP A 16 -2.769 13.754 2.268 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.755 11.814 2.585 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.622 12.797 4.924 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.429 13.930 3.600 1.00 0.00 H new ATOM 269 N HIS A 17 -3.614 11.160 4.075 1.00 0.00 N ATOM 270 CA HIS A 17 -4.369 10.107 4.760 1.00 0.00 C ATOM 271 C HIS A 17 -4.136 8.758 4.077 1.00 0.00 C ATOM 272 O HIS A 17 -4.142 7.713 4.730 1.00 0.00 O ATOM 273 CB HIS A 17 -5.869 10.429 4.772 1.00 0.00 C ATOM 274 CG HIS A 17 -6.283 11.366 5.864 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.573 11.429 6.351 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.575 12.283 6.565 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.639 12.343 7.303 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.441 12.874 7.452 1.00 0.00 N ATOM 0 H HIS A 17 -4.176 11.959 3.781 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.016 10.054 5.790 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.144 10.863 3.811 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.429 9.499 4.874 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.525 12.508 6.448 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.523 12.610 7.863 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.197 13.606 8.119 1.00 0.00 H new ATOM 287 N LEU A 18 -3.909 8.799 2.760 1.00 0.00 N ATOM 288 CA LEU A 18 -3.649 7.597 1.980 1.00 0.00 C ATOM 289 C LEU A 18 -2.168 7.300 1.961 1.00 0.00 C ATOM 290 O LEU A 18 -1.759 6.194 2.250 1.00 0.00 O ATOM 291 CB LEU A 18 -4.108 7.765 0.541 1.00 0.00 C ATOM 292 CG LEU A 18 -5.592 8.020 0.346 1.00 0.00 C ATOM 293 CD1 LEU A 18 -5.936 9.463 0.668 1.00 0.00 C ATOM 294 CD2 LEU A 18 -5.978 7.683 -1.077 1.00 0.00 C ATOM 0 H LEU A 18 -3.901 9.661 2.214 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.200 6.781 2.448 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.555 8.593 0.097 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.837 6.867 -0.014 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.155 7.384 1.028 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.004 9.624 0.522 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.676 9.676 1.705 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.376 10.126 0.009 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.043 7.866 -1.218 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.409 8.307 -1.766 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.761 6.633 -1.274 1.00 0.00 H new ATOM 306 N SER A 19 -1.375 8.303 1.592 1.00 0.00 N ATOM 307 CA SER A 19 0.079 8.158 1.510 1.00 0.00 C ATOM 308 C SER A 19 0.636 7.297 2.651 1.00 0.00 C ATOM 309 O SER A 19 1.507 6.455 2.428 1.00 0.00 O ATOM 310 CB SER A 19 0.751 9.536 1.503 1.00 0.00 C ATOM 311 OG SER A 19 2.162 9.423 1.566 1.00 0.00 O ATOM 0 H SER A 19 -1.716 9.231 1.343 1.00 0.00 H new ATOM 0 HA SER A 19 0.305 7.645 0.575 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.468 10.076 0.600 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.393 10.121 2.350 1.00 0.00 H new ATOM 0 HG SER A 19 2.562 10.317 1.558 1.00 0.00 H new ATOM 317 N LYS A 20 0.119 7.500 3.863 1.00 0.00 N ATOM 318 CA LYS A 20 0.557 6.725 5.023 1.00 0.00 C ATOM 319 C LYS A 20 -0.132 5.356 5.056 1.00 0.00 C ATOM 320 O LYS A 20 0.449 4.373 5.518 1.00 0.00 O ATOM 321 CB LYS A 20 0.265 7.487 6.317 1.00 0.00 C ATOM 322 CG LYS A 20 1.136 8.720 6.511 1.00 0.00 C ATOM 323 CD LYS A 20 0.334 9.890 7.057 1.00 0.00 C ATOM 324 CE LYS A 20 1.219 11.099 7.319 1.00 0.00 C ATOM 325 NZ LYS A 20 0.431 12.274 7.789 1.00 0.00 N ATOM 0 H LYS A 20 -0.602 8.193 4.066 1.00 0.00 H new ATOM 0 HA LYS A 20 1.633 6.570 4.938 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.782 7.789 6.322 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.408 6.816 7.164 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.952 8.486 7.195 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.588 9.000 5.560 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.449 10.158 6.348 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.161 9.593 7.982 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.970 10.844 8.066 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.754 11.362 6.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.071 13.077 7.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.269 12.534 7.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.059 12.032 8.674 1.00 0.00 H new ATOM 339 N HIS A 21 -1.372 5.304 4.557 1.00 0.00 N ATOM 340 CA HIS A 21 -2.149 4.064 4.522 1.00 0.00 C ATOM 341 C HIS A 21 -1.749 3.176 3.336 1.00 0.00 C ATOM 342 O HIS A 21 -1.759 1.961 3.453 1.00 0.00 O ATOM 343 CB HIS A 21 -3.654 4.392 4.473 1.00 0.00 C ATOM 344 CG HIS A 21 -4.512 3.363 3.785 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.576 2.721 4.380 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.466 2.899 2.511 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.132 1.908 3.467 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.495 1.981 2.313 1.00 0.00 N ATOM 0 H HIS A 21 -1.859 6.112 4.170 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.933 3.503 5.431 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -4.015 4.520 5.493 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.785 5.348 3.967 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.887 2.842 5.344 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.743 3.196 1.765 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.988 1.277 3.653 1.00 0.00 H new ATOM 356 N ILE A 22 -1.419 3.776 2.191 1.00 0.00 N ATOM 357 CA ILE A 22 -1.047 3.000 1.004 1.00 0.00 C ATOM 358 C ILE A 22 0.207 2.174 1.231 1.00 0.00 C ATOM 359 O ILE A 22 0.227 0.993 0.917 1.00 0.00 O ATOM 360 CB ILE A 22 -0.859 3.869 -0.264 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.202 5.204 0.068 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.194 4.094 -0.959 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.151 5.389 -0.585 1.00 0.00 C ATOM 0 H ILE A 22 -1.401 4.787 2.059 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.892 2.334 0.833 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.196 3.329 -0.941 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.862 6.013 -0.246 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.089 5.286 1.149 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.043 4.707 -1.848 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.620 3.133 -1.249 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.877 4.604 -0.279 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.560 6.360 -0.306 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.827 4.601 -0.252 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.042 5.339 -1.668 1.00 0.00 H new ATOM 375 N THR A 23 1.246 2.789 1.770 1.00 0.00 N ATOM 376 CA THR A 23 2.501 2.081 2.025 1.00 0.00 C ATOM 377 C THR A 23 2.274 0.761 2.777 1.00 0.00 C ATOM 378 O THR A 23 3.002 -0.206 2.562 1.00 0.00 O ATOM 379 CB THR A 23 3.473 2.979 2.799 1.00 0.00 C ATOM 380 OG1 THR A 23 3.703 4.188 2.096 1.00 0.00 O ATOM 381 CG2 THR A 23 4.821 2.334 3.052 1.00 0.00 C ATOM 0 H THR A 23 1.252 3.772 2.040 1.00 0.00 H new ATOM 0 HA THR A 23 2.939 1.833 1.058 1.00 0.00 H new ATOM 0 HB THR A 23 2.992 3.161 3.760 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.983 4.823 2.293 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.458 3.026 3.604 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.685 1.423 3.635 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.292 2.089 2.100 1.00 0.00 H new ATOM 389 N LEU A 24 1.261 0.724 3.644 1.00 0.00 N ATOM 390 CA LEU A 24 0.941 -0.488 4.408 1.00 0.00 C ATOM 391 C LEU A 24 -0.186 -1.275 3.740 1.00 0.00 C ATOM 392 O LEU A 24 -0.142 -2.504 3.678 1.00 0.00 O ATOM 393 CB LEU A 24 0.524 -0.127 5.835 1.00 0.00 C ATOM 394 CG LEU A 24 -0.633 0.862 5.903 1.00 0.00 C ATOM 395 CD1 LEU A 24 -1.961 0.147 6.114 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.399 1.905 6.982 1.00 0.00 C ATOM 0 H LEU A 24 0.648 1.516 3.836 1.00 0.00 H new ATOM 0 HA LEU A 24 1.838 -1.107 4.436 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.243 -1.038 6.364 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.382 0.294 6.359 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.682 1.377 4.944 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.766 0.880 6.158 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.140 -0.539 5.286 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.928 -0.413 7.049 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.241 2.597 7.008 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.305 1.412 7.950 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.517 2.455 6.764 1.00 0.00 H new ATOM 408 N HIS A 25 -1.201 -0.556 3.246 1.00 0.00 N ATOM 409 CA HIS A 25 -2.341 -1.186 2.586 1.00 0.00 C ATOM 410 C HIS A 25 -1.913 -1.810 1.259 1.00 0.00 C ATOM 411 O HIS A 25 -2.477 -2.820 0.836 1.00 0.00 O ATOM 412 CB HIS A 25 -3.501 -0.182 2.409 1.00 0.00 C ATOM 413 CG HIS A 25 -3.995 -0.013 1.007 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.866 1.038 0.154 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.753 -0.951 0.344 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.539 0.751 -1.020 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -5.056 -0.453 -0.858 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.252 0.462 3.293 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.711 -1.991 3.221 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.335 -0.502 3.034 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.178 0.790 2.782 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.050 -1.916 0.727 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.624 1.383 -1.892 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.614 -0.940 -1.559 1.00 0.00 H new ATOM 425 N GLU A 26 -0.887 -1.237 0.625 1.00 0.00 N ATOM 426 CA GLU A 26 -0.372 -1.786 -0.621 1.00 0.00 C ATOM 427 C GLU A 26 0.456 -3.038 -0.322 1.00 0.00 C ATOM 428 O GLU A 26 0.698 -3.858 -1.209 1.00 0.00 O ATOM 429 CB GLU A 26 0.471 -0.749 -1.376 1.00 0.00 C ATOM 430 CG GLU A 26 1.883 -0.576 -0.835 1.00 0.00 C ATOM 431 CD GLU A 26 2.596 0.626 -1.427 1.00 0.00 C ATOM 432 OE1 GLU A 26 2.085 1.757 -1.276 1.00 0.00 O ATOM 433 OE2 GLU A 26 3.667 0.437 -2.040 1.00 0.00 O ATOM 0 H GLU A 26 -0.404 -0.401 0.954 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.213 -2.054 -1.260 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.529 -1.040 -2.425 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.040 0.213 -1.340 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.842 -0.471 0.249 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.461 -1.476 -1.046 1.00 0.00 H new