USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 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 52:sc= -3.54! USER MOD Set 1.2: A 8 CYS SG : rot -127:sc= -2.66 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -10.2! C(o=-26!,f=-29!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -9.98! C(o=-30!,f=-26!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -177:sc= 0 (180deg=-0.0079) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -1.56 X(o=-1.6,f=-1.7) 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 81:sc= 0.0934 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.301 11.113 -2.543 1.00 0.00 N ATOM 45 CA PHE A 3 -8.953 10.599 -2.771 1.00 0.00 C ATOM 46 C PHE A 3 -8.883 9.112 -2.429 1.00 0.00 C ATOM 47 O PHE A 3 -9.006 8.727 -1.264 1.00 0.00 O ATOM 48 CB PHE A 3 -7.932 11.386 -1.940 1.00 0.00 C ATOM 49 CG PHE A 3 -6.560 11.444 -2.560 1.00 0.00 C ATOM 50 CD1 PHE A 3 -5.629 10.453 -2.304 1.00 0.00 C ATOM 51 CD2 PHE A 3 -6.204 12.492 -3.394 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.368 10.499 -2.864 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.944 12.546 -3.960 1.00 0.00 C ATOM 54 CZ PHE A 3 -4.024 11.548 -3.695 1.00 0.00 C ATOM 0 HA PHE A 3 -8.711 10.723 -3.826 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.299 12.402 -1.797 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.855 10.933 -0.952 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -5.893 9.630 -1.656 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.918 13.274 -3.604 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.653 9.718 -2.653 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.678 13.367 -4.609 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.039 11.588 -4.136 1.00 0.00 H new ATOM 64 N ALA A 4 -8.696 8.281 -3.455 1.00 0.00 N ATOM 65 CA ALA A 4 -8.618 6.840 -3.276 1.00 0.00 C ATOM 66 C ALA A 4 -7.222 6.311 -3.598 1.00 0.00 C ATOM 67 O ALA A 4 -6.537 6.833 -4.481 1.00 0.00 O ATOM 68 CB ALA A 4 -9.662 6.141 -4.135 1.00 0.00 C ATOM 0 H ALA A 4 -8.596 8.589 -4.422 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.822 6.624 -2.227 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.590 5.063 -3.990 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.657 6.481 -3.847 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.487 6.378 -5.185 1.00 0.00 H new ATOM 74 N CYS A 5 -6.807 5.273 -2.871 1.00 0.00 N ATOM 75 CA CYS A 5 -5.494 4.665 -3.066 1.00 0.00 C ATOM 76 C CYS A 5 -5.380 4.029 -4.449 1.00 0.00 C ATOM 77 O CYS A 5 -6.383 3.644 -5.052 1.00 0.00 O ATOM 78 CB CYS A 5 -5.236 3.602 -1.995 1.00 0.00 C ATOM 79 SG CYS A 5 -5.506 4.171 -0.302 1.00 0.00 S ATOM 0 H CYS A 5 -7.366 4.835 -2.139 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.748 5.455 -2.983 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.884 2.746 -2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.208 3.251 -2.088 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.683 4.715 -0.210 1.00 0.00 H new ATOM 85 N PRO A 6 -4.144 3.897 -4.968 1.00 0.00 N ATOM 86 CA PRO A 6 -3.896 3.288 -6.279 1.00 0.00 C ATOM 87 C PRO A 6 -4.326 1.819 -6.325 1.00 0.00 C ATOM 88 O PRO A 6 -4.560 1.268 -7.402 1.00 0.00 O ATOM 89 CB PRO A 6 -2.375 3.402 -6.457 1.00 0.00 C ATOM 90 CG PRO A 6 -1.937 4.422 -5.462 1.00 0.00 C ATOM 91 CD PRO A 6 -2.895 4.317 -4.314 1.00 0.00 C ATOM 0 HA PRO A 6 -4.465 3.783 -7.066 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.886 2.444 -6.280 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.120 3.708 -7.472 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.914 4.234 -5.135 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.955 5.422 -5.895 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.561 3.589 -3.574 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.010 5.269 -3.795 1.00 0.00 H new ATOM 99 N GLU A 7 -4.419 1.188 -5.149 1.00 0.00 N ATOM 100 CA GLU A 7 -4.811 -0.214 -5.053 1.00 0.00 C ATOM 101 C GLU A 7 -6.287 -0.370 -4.670 1.00 0.00 C ATOM 102 O GLU A 7 -7.022 -1.102 -5.335 1.00 0.00 O ATOM 103 CB GLU A 7 -3.921 -0.941 -4.039 1.00 0.00 C ATOM 104 CG GLU A 7 -4.291 -2.402 -3.826 1.00 0.00 C ATOM 105 CD GLU A 7 -4.057 -3.251 -5.061 1.00 0.00 C ATOM 106 OE1 GLU A 7 -2.927 -3.754 -5.231 1.00 0.00 O ATOM 107 OE2 GLU A 7 -5.005 -3.413 -5.859 1.00 0.00 O ATOM 0 H GLU A 7 -4.227 1.632 -4.251 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.679 -0.662 -6.038 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.885 -0.884 -4.374 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.976 -0.420 -3.083 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.707 -2.804 -2.998 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -5.340 -2.469 -3.538 1.00 0.00 H new ATOM 114 N CYS A 8 -6.719 0.302 -3.594 1.00 0.00 N ATOM 115 CA CYS A 8 -8.111 0.199 -3.148 1.00 0.00 C ATOM 116 C CYS A 8 -8.936 1.430 -3.480 1.00 0.00 C ATOM 117 O CYS A 8 -8.415 2.512 -3.753 1.00 0.00 O ATOM 118 CB CYS A 8 -8.208 -0.079 -1.645 1.00 0.00 C ATOM 119 SG CYS A 8 -7.677 1.286 -0.580 1.00 0.00 S ATOM 0 H CYS A 8 -6.133 0.913 -3.025 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.525 -0.644 -3.701 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.241 -0.329 -1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.605 -0.957 -1.413 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.788 0.856 0.266 1.00 0.00 H new ATOM 125 N PRO A 9 -10.261 1.244 -3.445 1.00 0.00 N ATOM 126 CA PRO A 9 -11.241 2.288 -3.727 1.00 0.00 C ATOM 127 C PRO A 9 -11.598 3.137 -2.499 1.00 0.00 C ATOM 128 O PRO A 9 -12.409 4.060 -2.599 1.00 0.00 O ATOM 129 CB PRO A 9 -12.450 1.473 -4.181 1.00 0.00 C ATOM 130 CG PRO A 9 -12.369 0.205 -3.392 1.00 0.00 C ATOM 131 CD PRO A 9 -10.903 -0.040 -3.118 1.00 0.00 C ATOM 0 HA PRO A 9 -10.873 3.014 -4.453 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.382 2.003 -3.984 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.415 1.276 -5.252 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.928 0.292 -2.460 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.803 -0.626 -3.948 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.732 -0.318 -2.078 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.512 -0.850 -3.733 1.00 0.00 H new ATOM 139 N LYS A 10 -11.002 2.814 -1.343 1.00 0.00 N ATOM 140 CA LYS A 10 -11.270 3.541 -0.100 1.00 0.00 C ATOM 141 C LYS A 10 -11.102 5.046 -0.282 1.00 0.00 C ATOM 142 O LYS A 10 -10.055 5.516 -0.730 1.00 0.00 O ATOM 143 CB LYS A 10 -10.342 3.052 1.017 1.00 0.00 C ATOM 144 CG LYS A 10 -10.813 1.769 1.684 1.00 0.00 C ATOM 145 CD LYS A 10 -10.273 1.642 3.101 1.00 0.00 C ATOM 146 CE LYS A 10 -11.210 2.278 4.117 1.00 0.00 C ATOM 147 NZ LYS A 10 -11.058 1.676 5.472 1.00 0.00 N ATOM 0 H LYS A 10 -10.331 2.052 -1.246 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.306 3.344 0.175 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.345 2.893 0.606 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.254 3.833 1.772 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.903 1.749 1.706 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.490 0.912 1.093 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.132 0.589 3.344 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.294 2.117 3.162 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.012 3.348 4.172 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.241 2.161 3.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.715 2.138 6.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.272 0.659 5.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.081 1.810 5.804 1.00 0.00 H new ATOM 161 N ARG A 11 -12.143 5.793 0.078 1.00 0.00 N ATOM 162 CA ARG A 11 -12.123 7.249 -0.034 1.00 0.00 C ATOM 163 C ARG A 11 -11.733 7.884 1.300 1.00 0.00 C ATOM 164 O ARG A 11 -12.465 7.782 2.287 1.00 0.00 O ATOM 165 CB ARG A 11 -13.487 7.777 -0.498 1.00 0.00 C ATOM 166 CG ARG A 11 -14.649 7.374 0.402 1.00 0.00 C ATOM 167 CD ARG A 11 -15.733 6.644 -0.376 1.00 0.00 C ATOM 168 NE ARG A 11 -16.788 7.549 -0.831 1.00 0.00 N ATOM 169 CZ ARG A 11 -17.999 7.148 -1.228 1.00 0.00 C ATOM 170 NH1 ARG A 11 -18.316 5.856 -1.237 1.00 0.00 N ATOM 171 NH2 ARG A 11 -18.897 8.046 -1.621 1.00 0.00 N ATOM 0 H ARG A 11 -13.013 5.413 0.451 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.377 7.522 -0.780 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.444 8.865 -0.553 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.681 7.415 -1.508 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.283 6.734 1.205 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -15.072 8.263 0.870 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -15.287 6.146 -1.237 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -16.169 5.867 0.252 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.587 8.549 -0.846 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -17.632 5.161 -0.939 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -19.243 5.561 -1.542 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -18.661 9.038 -1.619 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -19.822 7.743 -1.925 1.00 0.00 H new ATOM 185 N PHE A 12 -10.574 8.539 1.321 1.00 0.00 N ATOM 186 CA PHE A 12 -10.080 9.195 2.530 1.00 0.00 C ATOM 187 C PHE A 12 -10.451 10.680 2.520 1.00 0.00 C ATOM 188 O PHE A 12 -11.206 11.133 1.657 1.00 0.00 O ATOM 189 CB PHE A 12 -8.556 9.043 2.647 1.00 0.00 C ATOM 190 CG PHE A 12 -8.050 7.618 2.663 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.344 6.736 1.630 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.258 7.168 3.708 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.860 5.439 1.644 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.769 5.874 3.725 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.071 5.007 2.692 1.00 0.00 C ATOM 0 H PHE A 12 -9.958 8.630 0.513 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.547 8.716 3.390 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.090 9.568 1.813 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.227 9.539 3.560 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.958 7.067 0.805 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.019 7.838 4.521 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.100 4.765 0.835 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.151 5.541 4.546 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.692 3.996 2.704 1.00 0.00 H new ATOM 205 N MET A 13 -9.913 11.435 3.480 1.00 0.00 N ATOM 206 CA MET A 13 -10.185 12.868 3.577 1.00 0.00 C ATOM 207 C MET A 13 -9.135 13.685 2.820 1.00 0.00 C ATOM 208 O MET A 13 -9.468 14.671 2.161 1.00 0.00 O ATOM 209 CB MET A 13 -10.221 13.304 5.045 1.00 0.00 C ATOM 210 CG MET A 13 -10.848 14.673 5.260 1.00 0.00 C ATOM 211 SD MET A 13 -11.013 15.092 7.006 1.00 0.00 S ATOM 212 CE MET A 13 -11.534 16.802 6.897 1.00 0.00 C ATOM 0 H MET A 13 -9.287 11.077 4.201 1.00 0.00 H new ATOM 0 HA MET A 13 -11.158 13.054 3.121 1.00 0.00 H new ATOM 0 HB2 MET A 13 -10.777 12.565 5.621 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.204 13.314 5.437 1.00 0.00 H new ATOM 0 HG2 MET A 13 -10.239 15.429 4.764 1.00 0.00 H new ATOM 0 HG3 MET A 13 -11.831 14.696 4.790 1.00 0.00 H new ATOM 0 HE1 MET A 13 -11.626 17.219 7.900 1.00 0.00 H new ATOM 0 HE2 MET A 13 -10.795 17.372 6.334 1.00 0.00 H new ATOM 0 HE3 MET A 13 -12.498 16.857 6.391 1.00 0.00 H new ATOM 222 N ARG A 14 -7.869 13.273 2.924 1.00 0.00 N ATOM 223 CA ARG A 14 -6.772 13.973 2.255 1.00 0.00 C ATOM 224 C ARG A 14 -5.800 12.989 1.611 1.00 0.00 C ATOM 225 O ARG A 14 -5.746 11.821 1.989 1.00 0.00 O ATOM 226 CB ARG A 14 -6.020 14.856 3.255 1.00 0.00 C ATOM 227 CG ARG A 14 -6.809 16.075 3.710 1.00 0.00 C ATOM 228 CD ARG A 14 -7.270 15.936 5.153 1.00 0.00 C ATOM 229 NE ARG A 14 -7.633 17.227 5.741 1.00 0.00 N ATOM 230 CZ ARG A 14 -7.997 17.393 7.014 1.00 0.00 C ATOM 231 NH1 ARG A 14 -8.057 16.354 7.844 1.00 0.00 N ATOM 232 NH2 ARG A 14 -8.304 18.607 7.460 1.00 0.00 N ATOM 0 H ARG A 14 -7.579 12.458 3.465 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.203 14.596 1.471 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.757 14.258 4.128 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.086 15.187 2.802 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.191 16.967 3.609 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.675 16.211 3.062 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.127 15.264 5.196 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.477 15.479 5.744 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.606 18.051 5.140 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.823 15.419 7.509 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.336 16.493 8.815 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.261 19.408 6.830 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.583 18.738 8.432 1.00 0.00 H new ATOM 246 N SER A 15 -5.026 13.477 0.639 1.00 0.00 N ATOM 247 CA SER A 15 -4.043 12.650 -0.058 1.00 0.00 C ATOM 248 C SER A 15 -3.064 12.010 0.927 1.00 0.00 C ATOM 249 O SER A 15 -2.711 10.837 0.788 1.00 0.00 O ATOM 250 CB SER A 15 -3.280 13.491 -1.083 1.00 0.00 C ATOM 251 OG SER A 15 -2.623 14.585 -0.466 1.00 0.00 O ATOM 0 H SER A 15 -5.063 14.444 0.317 1.00 0.00 H new ATOM 0 HA SER A 15 -4.577 11.852 -0.574 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.548 12.867 -1.596 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.971 13.860 -1.841 1.00 0.00 H new ATOM 0 HG SER A 15 -2.143 15.103 -1.145 1.00 0.00 H new ATOM 257 N ASP A 16 -2.633 12.788 1.925 1.00 0.00 N ATOM 258 CA ASP A 16 -1.697 12.298 2.941 1.00 0.00 C ATOM 259 C ASP A 16 -2.310 11.156 3.752 1.00 0.00 C ATOM 260 O ASP A 16 -1.607 10.220 4.137 1.00 0.00 O ATOM 261 CB ASP A 16 -1.253 13.431 3.876 1.00 0.00 C ATOM 262 CG ASP A 16 -2.372 14.399 4.220 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.618 15.331 3.426 1.00 0.00 O ATOM 264 OD2 ASP A 16 -3.003 14.224 5.283 1.00 0.00 O ATOM 0 H ASP A 16 -2.918 13.759 2.051 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.819 11.917 2.419 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.859 13.000 4.796 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.437 13.981 3.407 1.00 0.00 H new ATOM 269 N HIS A 17 -3.626 11.227 3.996 1.00 0.00 N ATOM 270 CA HIS A 17 -4.328 10.182 4.745 1.00 0.00 C ATOM 271 C HIS A 17 -4.101 8.814 4.095 1.00 0.00 C ATOM 272 O HIS A 17 -4.065 7.791 4.781 1.00 0.00 O ATOM 273 CB HIS A 17 -5.830 10.478 4.818 1.00 0.00 C ATOM 274 CG HIS A 17 -6.192 11.544 5.808 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.470 11.714 6.296 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.436 12.497 6.402 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.484 12.725 7.145 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.263 13.217 7.229 1.00 0.00 N ATOM 0 H HIS A 17 -4.222 11.995 3.686 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.926 10.167 5.758 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.179 10.779 3.830 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.359 9.561 5.077 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.379 12.661 6.253 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.349 13.088 7.680 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -5.979 14.004 7.813 1.00 0.00 H new ATOM 287 N LEU A 18 -3.926 8.815 2.770 1.00 0.00 N ATOM 288 CA LEU A 18 -3.677 7.591 2.022 1.00 0.00 C ATOM 289 C LEU A 18 -2.197 7.292 1.998 1.00 0.00 C ATOM 290 O LEU A 18 -1.786 6.184 2.284 1.00 0.00 O ATOM 291 CB LEU A 18 -4.150 7.722 0.585 1.00 0.00 C ATOM 292 CG LEU A 18 -5.640 7.941 0.398 1.00 0.00 C ATOM 293 CD1 LEU A 18 -6.007 9.392 0.666 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.034 7.539 -1.004 1.00 0.00 C ATOM 0 H LEU A 18 -3.953 9.658 2.196 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.225 6.788 2.516 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.619 8.553 0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.864 6.820 0.044 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.185 7.323 1.112 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.079 9.528 0.526 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.738 9.652 1.690 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.466 10.038 -0.026 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.104 7.696 -1.140 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.484 8.145 -1.724 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.799 6.486 -1.160 1.00 0.00 H new ATOM 306 N SER A 19 -1.407 8.297 1.627 1.00 0.00 N ATOM 307 CA SER A 19 0.048 8.157 1.541 1.00 0.00 C ATOM 308 C SER A 19 0.609 7.296 2.680 1.00 0.00 C ATOM 309 O SER A 19 1.499 6.473 2.462 1.00 0.00 O ATOM 310 CB SER A 19 0.716 9.537 1.541 1.00 0.00 C ATOM 311 OG SER A 19 2.129 9.426 1.550 1.00 0.00 O ATOM 0 H SER A 19 -1.752 9.224 1.379 1.00 0.00 H new ATOM 0 HA SER A 19 0.273 7.649 0.603 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.399 10.097 0.661 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.388 10.102 2.414 1.00 0.00 H new ATOM 0 HG SER A 19 2.527 10.321 1.548 1.00 0.00 H new ATOM 317 N LYS A 20 0.071 7.477 3.887 1.00 0.00 N ATOM 318 CA LYS A 20 0.508 6.701 5.048 1.00 0.00 C ATOM 319 C LYS A 20 -0.171 5.326 5.074 1.00 0.00 C ATOM 320 O LYS A 20 0.421 4.345 5.527 1.00 0.00 O ATOM 321 CB LYS A 20 0.201 7.464 6.340 1.00 0.00 C ATOM 322 CG LYS A 20 0.823 6.843 7.581 1.00 0.00 C ATOM 323 CD LYS A 20 -0.216 6.123 8.426 1.00 0.00 C ATOM 324 CE LYS A 20 0.380 5.608 9.727 1.00 0.00 C ATOM 325 NZ LYS A 20 -0.653 4.996 10.609 1.00 0.00 N ATOM 0 H LYS A 20 -0.667 8.153 4.086 1.00 0.00 H new ATOM 0 HA LYS A 20 1.585 6.550 4.971 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.558 8.489 6.240 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.880 7.515 6.473 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.603 6.141 7.286 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.302 7.620 8.176 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.040 6.801 8.646 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.632 5.289 7.860 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.151 4.870 9.506 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.866 6.429 10.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.206 4.658 11.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.376 5.706 10.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.100 4.196 10.117 1.00 0.00 H new ATOM 339 N HIS A 21 -1.412 5.265 4.581 1.00 0.00 N ATOM 340 CA HIS A 21 -2.175 4.016 4.543 1.00 0.00 C ATOM 341 C HIS A 21 -1.767 3.138 3.350 1.00 0.00 C ATOM 342 O HIS A 21 -1.812 1.920 3.445 1.00 0.00 O ATOM 343 CB HIS A 21 -3.685 4.326 4.506 1.00 0.00 C ATOM 344 CG HIS A 21 -4.530 3.308 3.787 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.579 2.628 4.366 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.484 2.889 2.497 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.128 1.838 3.428 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.499 1.961 2.273 1.00 0.00 N ATOM 0 H HIS A 21 -1.910 6.070 4.202 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.950 3.452 5.448 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -4.046 4.417 5.530 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.829 5.296 4.030 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.885 2.710 5.336 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.771 3.223 1.758 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.973 1.187 3.596 1.00 0.00 H new ATOM 356 N ILE A 22 -1.388 3.749 2.227 1.00 0.00 N ATOM 357 CA ILE A 22 -1.000 2.982 1.038 1.00 0.00 C ATOM 358 C ILE A 22 0.256 2.158 1.275 1.00 0.00 C ATOM 359 O ILE A 22 0.309 0.995 0.905 1.00 0.00 O ATOM 360 CB ILE A 22 -0.794 3.861 -0.222 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.178 5.210 0.129 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.112 4.056 -0.959 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.165 5.450 -0.526 1.00 0.00 C ATOM 0 H ILE A 22 -1.341 4.762 2.114 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.843 2.317 0.852 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.097 3.338 -0.877 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.865 6.002 -0.168 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.063 5.277 1.211 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.948 4.676 -1.841 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.505 3.086 -1.265 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.829 4.546 -0.300 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.544 6.429 -0.232 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.867 4.679 -0.209 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.053 5.415 -1.610 1.00 0.00 H new ATOM 375 N THR A 23 1.266 2.759 1.882 1.00 0.00 N ATOM 376 CA THR A 23 2.518 2.051 2.153 1.00 0.00 C ATOM 377 C THR A 23 2.286 0.727 2.898 1.00 0.00 C ATOM 378 O THR A 23 3.072 -0.207 2.758 1.00 0.00 O ATOM 379 CB THR A 23 3.479 2.949 2.943 1.00 0.00 C ATOM 380 OG1 THR A 23 3.709 4.168 2.254 1.00 0.00 O ATOM 381 CG2 THR A 23 4.828 2.311 3.206 1.00 0.00 C ATOM 0 H THR A 23 1.250 3.729 2.197 1.00 0.00 H new ATOM 0 HA THR A 23 2.967 1.806 1.191 1.00 0.00 H new ATOM 0 HB THR A 23 2.986 3.119 3.900 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.963 4.782 2.417 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.454 3.003 3.769 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.691 1.395 3.782 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.310 2.075 2.257 1.00 0.00 H new ATOM 389 N LEU A 24 1.202 0.648 3.671 1.00 0.00 N ATOM 390 CA LEU A 24 0.867 -0.570 4.417 1.00 0.00 C ATOM 391 C LEU A 24 -0.244 -1.348 3.708 1.00 0.00 C ATOM 392 O LEU A 24 -0.184 -2.575 3.604 1.00 0.00 O ATOM 393 CB LEU A 24 0.417 -0.222 5.837 1.00 0.00 C ATOM 394 CG LEU A 24 -0.714 0.797 5.888 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.062 0.117 6.086 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.465 1.836 6.970 1.00 0.00 C ATOM 0 H LEU A 24 0.539 1.413 3.798 1.00 0.00 H new ATOM 0 HA LEU A 24 1.762 -1.191 4.466 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.096 -1.134 6.341 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.270 0.166 6.394 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.739 1.311 4.927 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.849 0.871 6.118 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.249 -0.568 5.259 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.055 -0.440 7.023 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.288 2.551 6.984 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.396 1.342 7.939 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.468 2.361 6.763 1.00 0.00 H new ATOM 408 N HIS A 25 -1.257 -0.623 3.222 1.00 0.00 N ATOM 409 CA HIS A 25 -2.380 -1.239 2.521 1.00 0.00 C ATOM 410 C HIS A 25 -1.924 -1.796 1.172 1.00 0.00 C ATOM 411 O HIS A 25 -2.454 -2.803 0.702 1.00 0.00 O ATOM 412 CB HIS A 25 -3.546 -0.237 2.361 1.00 0.00 C ATOM 413 CG HIS A 25 -4.011 -0.024 0.953 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.835 1.038 0.124 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.778 -0.928 0.256 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.486 0.791 -1.073 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -5.039 -0.402 -0.944 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.319 0.392 3.303 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.750 -2.073 3.118 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.389 -0.586 2.957 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.239 0.723 2.775 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.110 -1.891 0.615 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.532 1.440 -1.935 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.593 -0.862 -1.667 1.00 0.00 H new ATOM 425 N GLU A 26 -0.916 -1.161 0.569 1.00 0.00 N ATOM 426 CA GLU A 26 -0.377 -1.632 -0.698 1.00 0.00 C ATOM 427 C GLU A 26 0.457 -2.890 -0.462 1.00 0.00 C ATOM 428 O GLU A 26 0.631 -3.707 -1.368 1.00 0.00 O ATOM 429 CB GLU A 26 0.475 -0.549 -1.365 1.00 0.00 C ATOM 430 CG GLU A 26 0.930 -0.906 -2.771 1.00 0.00 C ATOM 431 CD GLU A 26 -0.224 -1.003 -3.752 1.00 0.00 C ATOM 432 OE1 GLU A 26 -0.636 0.047 -4.290 1.00 0.00 O ATOM 433 OE2 GLU A 26 -0.716 -2.128 -3.980 1.00 0.00 O ATOM 0 H GLU A 26 -0.463 -0.325 0.939 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.206 -1.867 -1.366 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.097 0.378 -1.403 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.352 -0.358 -0.747 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.638 -0.155 -3.121 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.462 -1.857 -2.746 1.00 0.00 H new