USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 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 13 MET CE :methyl -152:sc= 0 (180deg=0) USER MOD Set 1.2: A 17 HIS : no HD1:sc= -1.78 X(o=-1.8,f=-1.7) USER MOD Set 2.1: A 5 CYS SG : rot 51:sc= -2.93 USER MOD Set 2.2: A 8 CYS SG : rot -124:sc= -3.21 USER MOD Set 2.3: A 21 HIS : no HE2:sc= -9.71! C(o=-25!,f=-26!) USER MOD Set 2.4: A 25 HIS :FLIP no HD1:sc= -9.07! C(o=-30!,f=-25!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000783) USER MOD Single : A 23 THR OG1 : rot 82:sc= 0.0346 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.238 11.122 -2.632 1.00 0.00 N ATOM 45 CA PHE A 3 -8.884 10.597 -2.776 1.00 0.00 C ATOM 46 C PHE A 3 -8.851 9.110 -2.430 1.00 0.00 C ATOM 47 O PHE A 3 -9.060 8.728 -1.276 1.00 0.00 O ATOM 48 CB PHE A 3 -7.911 11.375 -1.882 1.00 0.00 C ATOM 49 CG PHE A 3 -6.524 11.496 -2.454 1.00 0.00 C ATOM 50 CD1 PHE A 3 -5.570 10.523 -2.203 1.00 0.00 C ATOM 51 CD2 PHE A 3 -6.174 12.581 -3.239 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.294 10.627 -2.721 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.899 12.693 -3.761 1.00 0.00 C ATOM 54 CZ PHE A 3 -3.958 11.714 -3.502 1.00 0.00 C ATOM 0 HA PHE A 3 -8.574 10.719 -3.814 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.311 12.374 -1.709 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.852 10.883 -0.911 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -5.828 9.670 -1.593 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.905 13.348 -3.446 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.562 9.860 -2.516 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.638 13.545 -4.371 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.962 11.800 -3.910 1.00 0.00 H new ATOM 64 N ALA A 4 -8.597 8.277 -3.440 1.00 0.00 N ATOM 65 CA ALA A 4 -8.543 6.836 -3.254 1.00 0.00 C ATOM 66 C ALA A 4 -7.167 6.278 -3.611 1.00 0.00 C ATOM 67 O ALA A 4 -6.517 6.753 -4.544 1.00 0.00 O ATOM 68 CB ALA A 4 -9.624 6.153 -4.079 1.00 0.00 C ATOM 0 H ALA A 4 -8.425 8.583 -4.398 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.722 6.630 -2.199 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.570 5.075 -3.928 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.604 6.514 -3.766 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.474 6.380 -5.135 1.00 0.00 H new ATOM 74 N CYS A 5 -6.731 5.269 -2.855 1.00 0.00 N ATOM 75 CA CYS A 5 -5.432 4.638 -3.078 1.00 0.00 C ATOM 76 C CYS A 5 -5.364 3.986 -4.458 1.00 0.00 C ATOM 77 O CYS A 5 -6.388 3.608 -5.029 1.00 0.00 O ATOM 78 CB CYS A 5 -5.165 3.582 -2.002 1.00 0.00 C ATOM 79 SG CYS A 5 -5.454 4.156 -0.313 1.00 0.00 S ATOM 0 H CYS A 5 -7.262 4.871 -2.080 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.671 5.416 -3.024 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.799 2.716 -2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.132 3.245 -2.088 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.632 4.700 -0.235 1.00 0.00 H new ATOM 85 N PRO A 6 -4.145 3.836 -5.010 1.00 0.00 N ATOM 86 CA PRO A 6 -3.942 3.211 -6.324 1.00 0.00 C ATOM 87 C PRO A 6 -4.402 1.752 -6.348 1.00 0.00 C ATOM 88 O PRO A 6 -4.677 1.199 -7.413 1.00 0.00 O ATOM 89 CB PRO A 6 -2.424 3.294 -6.541 1.00 0.00 C ATOM 90 CG PRO A 6 -1.944 4.320 -5.573 1.00 0.00 C ATOM 91 CD PRO A 6 -2.872 4.245 -4.397 1.00 0.00 C ATOM 0 HA PRO A 6 -4.521 3.710 -7.101 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.948 2.330 -6.361 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.188 3.580 -7.566 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.916 4.121 -5.272 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.959 5.314 -6.019 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.529 3.522 -3.657 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.958 5.205 -3.888 1.00 0.00 H new ATOM 99 N GLU A 7 -4.475 1.131 -5.164 1.00 0.00 N ATOM 100 CA GLU A 7 -4.892 -0.262 -5.047 1.00 0.00 C ATOM 101 C GLU A 7 -6.373 -0.385 -4.672 1.00 0.00 C ATOM 102 O GLU A 7 -7.134 -1.056 -5.372 1.00 0.00 O ATOM 103 CB GLU A 7 -4.030 -0.986 -4.009 1.00 0.00 C ATOM 104 CG GLU A 7 -3.915 -2.484 -4.242 1.00 0.00 C ATOM 105 CD GLU A 7 -5.220 -3.220 -3.995 1.00 0.00 C ATOM 106 OE1 GLU A 7 -5.665 -3.267 -2.829 1.00 0.00 O ATOM 107 OE2 GLU A 7 -5.797 -3.747 -4.969 1.00 0.00 O ATOM 0 H GLU A 7 -4.249 1.577 -4.275 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.756 -0.728 -6.023 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.031 -0.550 -4.012 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.450 -0.813 -3.018 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.590 -2.664 -5.267 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.144 -2.891 -3.587 1.00 0.00 H new ATOM 114 N CYS A 8 -6.778 0.247 -3.563 1.00 0.00 N ATOM 115 CA CYS A 8 -8.172 0.168 -3.115 1.00 0.00 C ATOM 116 C CYS A 8 -8.986 1.394 -3.489 1.00 0.00 C ATOM 117 O CYS A 8 -8.456 2.467 -3.777 1.00 0.00 O ATOM 118 CB CYS A 8 -8.269 -0.060 -1.605 1.00 0.00 C ATOM 119 SG CYS A 8 -7.666 1.308 -0.584 1.00 0.00 S ATOM 0 H CYS A 8 -6.170 0.810 -2.968 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.595 -0.689 -3.639 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.310 -0.253 -1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.706 -0.958 -1.352 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.750 0.872 0.228 1.00 0.00 H new ATOM 125 N PRO A 9 -10.311 1.213 -3.472 1.00 0.00 N ATOM 126 CA PRO A 9 -11.283 2.255 -3.793 1.00 0.00 C ATOM 127 C PRO A 9 -11.659 3.127 -2.586 1.00 0.00 C ATOM 128 O PRO A 9 -12.465 4.052 -2.714 1.00 0.00 O ATOM 129 CB PRO A 9 -12.487 1.434 -4.250 1.00 0.00 C ATOM 130 CG PRO A 9 -12.426 0.186 -3.428 1.00 0.00 C ATOM 131 CD PRO A 9 -10.966 -0.060 -3.124 1.00 0.00 C ATOM 0 HA PRO A 9 -10.901 2.965 -4.527 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.420 1.973 -4.084 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.433 1.210 -5.315 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.999 0.300 -2.508 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.856 -0.656 -3.970 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.814 -0.314 -2.075 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.569 -0.887 -3.713 1.00 0.00 H new ATOM 139 N LYS A 10 -11.082 2.824 -1.418 1.00 0.00 N ATOM 140 CA LYS A 10 -11.366 3.569 -0.193 1.00 0.00 C ATOM 141 C LYS A 10 -11.125 5.065 -0.375 1.00 0.00 C ATOM 142 O LYS A 10 -10.040 5.486 -0.780 1.00 0.00 O ATOM 143 CB LYS A 10 -10.505 3.047 0.962 1.00 0.00 C ATOM 144 CG LYS A 10 -11.182 1.966 1.790 1.00 0.00 C ATOM 145 CD LYS A 10 -10.913 0.577 1.230 1.00 0.00 C ATOM 146 CE LYS A 10 -12.074 0.076 0.383 1.00 0.00 C ATOM 147 NZ LYS A 10 -13.194 -0.439 1.219 1.00 0.00 N ATOM 0 H LYS A 10 -10.413 2.064 -1.298 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.420 3.419 0.042 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.572 2.652 0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.243 3.881 1.614 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.826 2.019 2.819 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -12.257 2.146 1.815 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.005 0.597 0.627 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.735 -0.118 2.051 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.437 0.886 -0.250 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.724 -0.715 -0.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.964 -0.770 0.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.855 -1.229 1.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.546 0.322 1.834 1.00 0.00 H new ATOM 161 N ARG A 11 -12.144 5.857 -0.056 1.00 0.00 N ATOM 162 CA ARG A 11 -12.056 7.311 -0.162 1.00 0.00 C ATOM 163 C ARG A 11 -11.712 7.918 1.196 1.00 0.00 C ATOM 164 O ARG A 11 -12.469 7.781 2.159 1.00 0.00 O ATOM 165 CB ARG A 11 -13.368 7.903 -0.697 1.00 0.00 C ATOM 166 CG ARG A 11 -14.610 7.463 0.070 1.00 0.00 C ATOM 167 CD ARG A 11 -15.442 6.470 -0.730 1.00 0.00 C ATOM 168 NE ARG A 11 -16.695 7.056 -1.207 1.00 0.00 N ATOM 169 CZ ARG A 11 -17.706 6.348 -1.717 1.00 0.00 C ATOM 170 NH1 ARG A 11 -17.618 5.024 -1.826 1.00 0.00 N ATOM 171 NH2 ARG A 11 -18.810 6.966 -2.122 1.00 0.00 N ATOM 0 H ARG A 11 -13.045 5.515 0.280 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.263 7.556 -0.868 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.302 8.991 -0.666 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.481 7.620 -1.743 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.312 7.010 1.016 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -15.217 8.336 0.311 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -14.861 6.115 -1.582 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -15.662 5.601 -0.110 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.803 8.068 -1.146 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -16.773 4.542 -1.519 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -18.395 4.492 -2.217 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -18.885 7.980 -2.043 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -19.583 6.426 -2.512 1.00 0.00 H new ATOM 185 N PHE A 12 -10.561 8.581 1.265 1.00 0.00 N ATOM 186 CA PHE A 12 -10.106 9.204 2.506 1.00 0.00 C ATOM 187 C PHE A 12 -10.478 10.690 2.528 1.00 0.00 C ATOM 188 O PHE A 12 -11.210 11.168 1.658 1.00 0.00 O ATOM 189 CB PHE A 12 -8.587 9.046 2.671 1.00 0.00 C ATOM 190 CG PHE A 12 -8.081 7.618 2.676 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.363 6.750 1.630 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.300 7.158 3.725 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.879 5.453 1.636 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.811 5.865 3.734 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.101 5.010 2.687 1.00 0.00 C ATOM 0 H PHE A 12 -9.926 8.701 0.476 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.602 8.701 3.336 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.092 9.586 1.864 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.288 9.523 3.604 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.967 7.090 0.802 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.070 7.819 4.547 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.110 4.787 0.818 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.203 5.523 4.558 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.720 3.999 2.691 1.00 0.00 H new ATOM 205 N MET A 13 -9.967 11.415 3.524 1.00 0.00 N ATOM 206 CA MET A 13 -10.244 12.844 3.657 1.00 0.00 C ATOM 207 C MET A 13 -9.164 13.685 2.971 1.00 0.00 C ATOM 208 O MET A 13 -9.466 14.704 2.350 1.00 0.00 O ATOM 209 CB MET A 13 -10.349 13.231 5.135 1.00 0.00 C ATOM 210 CG MET A 13 -11.498 12.551 5.865 1.00 0.00 C ATOM 211 SD MET A 13 -10.962 11.129 6.839 1.00 0.00 S ATOM 212 CE MET A 13 -10.747 11.885 8.449 1.00 0.00 C ATOM 0 H MET A 13 -9.359 11.035 4.250 1.00 0.00 H new ATOM 0 HA MET A 13 -11.196 13.046 3.166 1.00 0.00 H new ATOM 0 HB2 MET A 13 -9.413 12.980 5.635 1.00 0.00 H new ATOM 0 HB3 MET A 13 -10.471 14.312 5.211 1.00 0.00 H new ATOM 0 HG2 MET A 13 -11.984 13.273 6.521 1.00 0.00 H new ATOM 0 HG3 MET A 13 -12.244 12.228 5.139 1.00 0.00 H new ATOM 0 HE1 MET A 13 -9.990 11.337 9.010 1.00 0.00 H new ATOM 0 HE2 MET A 13 -10.428 12.920 8.325 1.00 0.00 H new ATOM 0 HE3 MET A 13 -11.692 11.859 8.992 1.00 0.00 H new ATOM 222 N ARG A 14 -7.904 13.254 3.091 1.00 0.00 N ATOM 223 CA ARG A 14 -6.781 13.971 2.484 1.00 0.00 C ATOM 224 C ARG A 14 -5.821 13.008 1.791 1.00 0.00 C ATOM 225 O ARG A 14 -5.760 11.828 2.135 1.00 0.00 O ATOM 226 CB ARG A 14 -6.025 14.771 3.550 1.00 0.00 C ATOM 227 CG ARG A 14 -6.830 15.916 4.145 1.00 0.00 C ATOM 228 CD ARG A 14 -7.507 15.504 5.443 1.00 0.00 C ATOM 229 NE ARG A 14 -8.608 16.398 5.797 1.00 0.00 N ATOM 230 CZ ARG A 14 -8.455 17.558 6.443 1.00 0.00 C ATOM 231 NH1 ARG A 14 -7.245 17.981 6.803 1.00 0.00 N ATOM 232 NH2 ARG A 14 -9.520 18.300 6.728 1.00 0.00 N ATOM 0 H ARG A 14 -7.638 12.413 3.603 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.186 14.653 1.736 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.724 14.096 4.351 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.112 15.172 3.110 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.174 16.767 4.329 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.583 16.244 3.428 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.884 14.486 5.347 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.772 15.498 6.248 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.553 16.119 5.534 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.423 17.418 6.586 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.140 18.868 7.296 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.450 17.984 6.454 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.407 19.186 7.221 1.00 0.00 H new ATOM 246 N SER A 15 -5.068 13.523 0.819 1.00 0.00 N ATOM 247 CA SER A 15 -4.100 12.717 0.078 1.00 0.00 C ATOM 248 C SER A 15 -3.109 12.036 1.024 1.00 0.00 C ATOM 249 O SER A 15 -2.772 10.865 0.840 1.00 0.00 O ATOM 250 CB SER A 15 -3.347 13.592 -0.927 1.00 0.00 C ATOM 251 OG SER A 15 -2.667 14.653 -0.277 1.00 0.00 O ATOM 0 H SER A 15 -5.111 14.499 0.526 1.00 0.00 H new ATOM 0 HA SER A 15 -4.646 11.941 -0.458 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.631 12.982 -1.479 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.048 13.999 -1.656 1.00 0.00 H new ATOM 0 HG SER A 15 -2.193 15.194 -0.943 1.00 0.00 H new ATOM 257 N ASP A 16 -2.651 12.778 2.036 1.00 0.00 N ATOM 258 CA ASP A 16 -1.702 12.247 3.018 1.00 0.00 C ATOM 259 C ASP A 16 -2.307 11.076 3.796 1.00 0.00 C ATOM 260 O ASP A 16 -1.599 10.128 4.140 1.00 0.00 O ATOM 261 CB ASP A 16 -1.239 13.343 3.989 1.00 0.00 C ATOM 262 CG ASP A 16 -2.360 14.273 4.422 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.659 15.230 3.679 1.00 0.00 O ATOM 264 OD2 ASP A 16 -2.937 14.043 5.505 1.00 0.00 O ATOM 0 H ASP A 16 -2.922 13.748 2.197 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.834 11.883 2.468 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.802 12.876 4.872 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.452 13.930 3.516 1.00 0.00 H new ATOM 269 N HIS A 17 -3.621 11.138 4.055 1.00 0.00 N ATOM 270 CA HIS A 17 -4.314 10.065 4.774 1.00 0.00 C ATOM 271 C HIS A 17 -4.087 8.721 4.078 1.00 0.00 C ATOM 272 O HIS A 17 -4.053 7.674 4.727 1.00 0.00 O ATOM 273 CB HIS A 17 -5.817 10.355 4.867 1.00 0.00 C ATOM 274 CG HIS A 17 -6.172 11.407 5.873 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.457 11.609 6.329 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.402 12.320 6.513 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.463 12.598 7.204 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.229 13.046 7.334 1.00 0.00 N ATOM 0 H HIS A 17 -4.220 11.916 3.778 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.905 10.016 5.783 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.178 10.667 3.887 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.340 9.433 5.121 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.336 12.452 6.399 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.331 12.976 7.725 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -5.937 13.808 7.945 1.00 0.00 H new ATOM 287 N LEU A 18 -3.911 8.767 2.754 1.00 0.00 N ATOM 288 CA LEU A 18 -3.663 7.571 1.962 1.00 0.00 C ATOM 289 C LEU A 18 -2.180 7.297 1.881 1.00 0.00 C ATOM 290 O LEU A 18 -1.743 6.190 2.132 1.00 0.00 O ATOM 291 CB LEU A 18 -4.190 7.735 0.547 1.00 0.00 C ATOM 292 CG LEU A 18 -5.682 7.979 0.425 1.00 0.00 C ATOM 293 CD1 LEU A 18 -6.015 9.428 0.737 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.138 7.612 -0.968 1.00 0.00 C ATOM 0 H LEU A 18 -3.937 9.629 2.210 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.177 6.743 2.450 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.665 8.567 0.078 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.939 6.839 -0.021 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.207 7.354 1.147 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.090 9.582 0.644 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.701 9.662 1.754 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.493 10.080 0.037 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.210 7.787 -1.058 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.608 8.225 -1.697 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.925 6.560 -1.155 1.00 0.00 H new ATOM 306 N SER A 19 -1.416 8.322 1.504 1.00 0.00 N ATOM 307 CA SER A 19 0.037 8.201 1.368 1.00 0.00 C ATOM 308 C SER A 19 0.643 7.355 2.494 1.00 0.00 C ATOM 309 O SER A 19 1.552 6.557 2.256 1.00 0.00 O ATOM 310 CB SER A 19 0.686 9.590 1.338 1.00 0.00 C ATOM 311 OG SER A 19 2.098 9.497 1.265 1.00 0.00 O ATOM 0 H SER A 19 -1.780 9.250 1.286 1.00 0.00 H new ATOM 0 HA SER A 19 0.240 7.692 0.426 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.312 10.150 0.481 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.402 10.146 2.231 1.00 0.00 H new ATOM 0 HG SER A 19 2.485 10.397 1.246 1.00 0.00 H new ATOM 317 N LYS A 20 0.121 7.515 3.710 1.00 0.00 N ATOM 318 CA LYS A 20 0.594 6.746 4.858 1.00 0.00 C ATOM 319 C LYS A 20 -0.089 5.375 4.906 1.00 0.00 C ATOM 320 O LYS A 20 0.519 4.385 5.313 1.00 0.00 O ATOM 321 CB LYS A 20 0.326 7.515 6.156 1.00 0.00 C ATOM 322 CG LYS A 20 1.000 6.910 7.378 1.00 0.00 C ATOM 323 CD LYS A 20 0.003 6.661 8.502 1.00 0.00 C ATOM 324 CE LYS A 20 -0.693 5.317 8.347 1.00 0.00 C ATOM 325 NZ LYS A 20 -2.076 5.461 7.810 1.00 0.00 N ATOM 0 H LYS A 20 -0.630 8.171 3.924 1.00 0.00 H new ATOM 0 HA LYS A 20 1.668 6.594 4.753 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.668 8.543 6.036 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.750 7.555 6.328 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.480 5.971 7.102 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.786 7.579 7.729 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.520 6.695 9.461 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.741 7.457 8.512 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.110 4.682 7.680 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.730 4.815 9.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.519 4.523 7.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.636 6.060 8.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.039 5.901 6.868 1.00 0.00 H new ATOM 339 N HIS A 21 -1.356 5.329 4.477 1.00 0.00 N ATOM 340 CA HIS A 21 -2.132 4.089 4.461 1.00 0.00 C ATOM 341 C HIS A 21 -1.734 3.183 3.286 1.00 0.00 C ATOM 342 O HIS A 21 -1.826 1.970 3.390 1.00 0.00 O ATOM 343 CB HIS A 21 -3.637 4.416 4.418 1.00 0.00 C ATOM 344 CG HIS A 21 -4.495 3.378 3.751 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.500 2.681 4.386 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.502 2.948 2.464 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.076 1.873 3.482 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.508 1.999 2.297 1.00 0.00 N ATOM 0 H HIS A 21 -1.866 6.143 4.135 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.913 3.539 5.376 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -3.992 4.557 5.439 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.772 5.365 3.899 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.760 2.764 5.369 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.831 3.289 1.689 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.898 1.206 3.696 1.00 0.00 H new ATOM 356 N ILE A 22 -1.309 3.768 2.166 1.00 0.00 N ATOM 357 CA ILE A 22 -0.920 2.972 0.996 1.00 0.00 C ATOM 358 C ILE A 22 0.321 2.135 1.269 1.00 0.00 C ATOM 359 O ILE A 22 0.365 0.963 0.920 1.00 0.00 O ATOM 360 CB ILE A 22 -0.690 3.818 -0.281 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.115 5.191 0.049 1.00 0.00 C ATOM 362 CG2 ILE A 22 -1.986 3.963 -1.065 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.194 5.483 -0.652 1.00 0.00 C ATOM 0 H ILE A 22 -1.225 4.777 2.042 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.771 2.317 0.811 1.00 0.00 H new ATOM 0 HB ILE A 22 0.040 3.292 -0.896 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.842 5.956 -0.224 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.035 5.264 1.126 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.806 4.560 -1.959 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.348 2.977 -1.355 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.734 4.456 -0.444 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.544 6.476 -0.370 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.937 4.740 -0.360 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.046 5.443 -1.731 1.00 0.00 H new ATOM 375 N THR A 23 1.325 2.734 1.886 1.00 0.00 N ATOM 376 CA THR A 23 2.563 2.017 2.194 1.00 0.00 C ATOM 377 C THR A 23 2.310 0.762 3.048 1.00 0.00 C ATOM 378 O THR A 23 3.126 -0.158 3.055 1.00 0.00 O ATOM 379 CB THR A 23 3.562 2.947 2.892 1.00 0.00 C ATOM 380 OG1 THR A 23 3.728 4.152 2.160 1.00 0.00 O ATOM 381 CG2 THR A 23 4.934 2.331 3.074 1.00 0.00 C ATOM 0 H THR A 23 1.314 3.709 2.185 1.00 0.00 H new ATOM 0 HA THR A 23 2.988 1.684 1.247 1.00 0.00 H new ATOM 0 HB THR A 23 3.133 3.137 3.876 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.996 4.768 2.374 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.590 3.044 3.574 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.850 1.429 3.679 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.351 2.077 2.099 1.00 0.00 H new ATOM 389 N LEU A 24 1.177 0.722 3.749 1.00 0.00 N ATOM 390 CA LEU A 24 0.823 -0.436 4.576 1.00 0.00 C ATOM 391 C LEU A 24 -0.280 -1.256 3.906 1.00 0.00 C ATOM 392 O LEU A 24 -0.239 -2.484 3.918 1.00 0.00 O ATOM 393 CB LEU A 24 0.357 0.012 5.960 1.00 0.00 C ATOM 394 CG LEU A 24 -0.780 1.025 5.929 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.130 0.344 6.113 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.570 2.107 6.976 1.00 0.00 C ATOM 0 H LEU A 24 0.489 1.475 3.762 1.00 0.00 H new ATOM 0 HA LEU A 24 1.713 -1.056 4.685 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.036 -0.863 6.526 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.202 0.445 6.495 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.778 1.499 4.947 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.922 1.093 6.086 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.286 -0.378 5.311 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.150 -0.171 7.073 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.395 2.819 6.934 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.532 1.653 7.966 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.368 2.627 6.779 1.00 0.00 H new ATOM 408 N HIS A 25 -1.267 -0.563 3.329 1.00 0.00 N ATOM 409 CA HIS A 25 -2.387 -1.218 2.659 1.00 0.00 C ATOM 410 C HIS A 25 -1.953 -1.816 1.322 1.00 0.00 C ATOM 411 O HIS A 25 -2.479 -2.850 0.903 1.00 0.00 O ATOM 412 CB HIS A 25 -3.569 -0.235 2.486 1.00 0.00 C ATOM 413 CG HIS A 25 -4.026 -0.037 1.072 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.801 0.994 0.215 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.840 -0.920 0.399 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.466 0.747 -0.975 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -5.078 -0.413 -0.814 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.310 0.456 3.315 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.728 -2.041 3.287 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.411 -0.595 3.077 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.281 0.732 2.898 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.219 -1.856 0.783 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.481 1.374 -1.854 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.657 -0.863 -1.523 1.00 0.00 H new ATOM 425 N GLU A 26 -0.975 -1.187 0.666 1.00 0.00 N ATOM 426 CA GLU A 26 -0.467 -1.694 -0.600 1.00 0.00 C ATOM 427 C GLU A 26 0.543 -2.814 -0.349 1.00 0.00 C ATOM 428 O GLU A 26 0.868 -3.579 -1.259 1.00 0.00 O ATOM 429 CB GLU A 26 0.185 -0.564 -1.412 1.00 0.00 C ATOM 430 CG GLU A 26 0.743 -1.007 -2.758 1.00 0.00 C ATOM 431 CD GLU A 26 -0.340 -1.391 -3.748 1.00 0.00 C ATOM 432 OE1 GLU A 26 -0.762 -2.567 -3.739 1.00 0.00 O ATOM 433 OE2 GLU A 26 -0.763 -0.517 -4.534 1.00 0.00 O ATOM 0 H GLU A 26 -0.525 -0.332 0.992 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.303 -2.093 -1.175 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.552 0.222 -1.577 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.991 -0.126 -0.823 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.344 -0.201 -3.179 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.409 -1.857 -2.608 1.00 0.00 H new