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 54:sc= -3.24! USER MOD Set 1.2: A 8 CYS SG : rot -129:sc= -3.06! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -10! C(o=-27!,f=-29!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -10.8! C(o=-31!,f=-27!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -174:sc= 0 (180deg=-0.0778) USER MOD Single : A 15 SER OG : rot 72:sc= 1.47 USER MOD Single : A 17 HIS : no HD1:sc= -1.63 X(o=-1.6,f=-2!) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.174 11.285 -2.468 1.00 0.00 N ATOM 45 CA PHE A 3 -8.849 10.714 -2.695 1.00 0.00 C ATOM 46 C PHE A 3 -8.845 9.219 -2.379 1.00 0.00 C ATOM 47 O PHE A 3 -9.080 8.816 -1.238 1.00 0.00 O ATOM 48 CB PHE A 3 -7.802 11.440 -1.840 1.00 0.00 C ATOM 49 CG PHE A 3 -6.441 11.511 -2.477 1.00 0.00 C ATOM 50 CD1 PHE A 3 -6.096 12.576 -3.293 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.506 10.514 -2.256 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.845 12.643 -3.874 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.253 10.574 -2.833 1.00 0.00 C ATOM 54 CZ PHE A 3 -3.921 11.640 -3.645 1.00 0.00 C ATOM 0 HA PHE A 3 -8.595 10.845 -3.747 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.151 12.452 -1.637 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.717 10.933 -0.879 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.813 13.362 -3.477 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.761 9.677 -1.623 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.588 13.479 -4.508 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.534 9.789 -2.650 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.943 11.690 -4.100 1.00 0.00 H new ATOM 64 N ALA A 4 -8.584 8.402 -3.401 1.00 0.00 N ATOM 65 CA ALA A 4 -8.555 6.956 -3.242 1.00 0.00 C ATOM 66 C ALA A 4 -7.184 6.385 -3.598 1.00 0.00 C ATOM 67 O ALA A 4 -6.516 6.870 -4.515 1.00 0.00 O ATOM 68 CB ALA A 4 -9.640 6.307 -4.088 1.00 0.00 C ATOM 0 H ALA A 4 -8.390 8.724 -4.349 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.747 6.730 -2.193 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.605 5.225 -3.958 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.616 6.678 -3.776 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.478 6.551 -5.138 1.00 0.00 H new ATOM 74 N CYS A 5 -6.770 5.352 -2.863 1.00 0.00 N ATOM 75 CA CYS A 5 -5.478 4.707 -3.089 1.00 0.00 C ATOM 76 C CYS A 5 -5.422 4.048 -4.466 1.00 0.00 C ATOM 77 O CYS A 5 -6.457 3.714 -5.047 1.00 0.00 O ATOM 78 CB CYS A 5 -5.211 3.658 -2.007 1.00 0.00 C ATOM 79 SG CYS A 5 -5.490 4.240 -0.319 1.00 0.00 S ATOM 0 H CYS A 5 -7.314 4.943 -2.103 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.709 5.479 -3.043 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.849 2.794 -2.191 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.179 3.317 -2.095 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.690 4.730 -0.222 1.00 0.00 H new ATOM 85 N PRO A 6 -4.205 3.842 -5.006 1.00 0.00 N ATOM 86 CA PRO A 6 -4.020 3.207 -6.316 1.00 0.00 C ATOM 87 C PRO A 6 -4.390 1.720 -6.305 1.00 0.00 C ATOM 88 O PRO A 6 -4.594 1.121 -7.362 1.00 0.00 O ATOM 89 CB PRO A 6 -2.526 3.389 -6.594 1.00 0.00 C ATOM 90 CG PRO A 6 -1.901 3.517 -5.249 1.00 0.00 C ATOM 91 CD PRO A 6 -2.917 4.202 -4.380 1.00 0.00 C ATOM 0 HA PRO A 6 -4.664 3.650 -7.076 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.119 2.538 -7.140 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.342 4.275 -7.202 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.640 2.538 -4.846 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.979 4.096 -5.301 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.862 3.855 -3.348 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -2.767 5.282 -4.362 1.00 0.00 H new ATOM 99 N GLU A 7 -4.472 1.130 -5.107 1.00 0.00 N ATOM 100 CA GLU A 7 -4.815 -0.282 -4.969 1.00 0.00 C ATOM 101 C GLU A 7 -6.281 -0.467 -4.564 1.00 0.00 C ATOM 102 O GLU A 7 -6.999 -1.250 -5.188 1.00 0.00 O ATOM 103 CB GLU A 7 -3.893 -0.956 -3.949 1.00 0.00 C ATOM 104 CG GLU A 7 -3.979 -2.475 -3.955 1.00 0.00 C ATOM 105 CD GLU A 7 -3.364 -3.104 -2.717 1.00 0.00 C ATOM 106 OE1 GLU A 7 -4.047 -3.152 -1.674 1.00 0.00 O ATOM 107 OE2 GLU A 7 -2.202 -3.552 -2.794 1.00 0.00 O ATOM 0 H GLU A 7 -4.305 1.611 -4.223 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.676 -0.755 -5.941 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.864 -0.659 -4.151 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.141 -0.591 -2.952 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.024 -2.775 -4.028 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.474 -2.859 -4.841 1.00 0.00 H new ATOM 114 N CYS A 8 -6.724 0.245 -3.519 1.00 0.00 N ATOM 115 CA CYS A 8 -8.110 0.127 -3.057 1.00 0.00 C ATOM 116 C CYS A 8 -8.960 1.324 -3.447 1.00 0.00 C ATOM 117 O CYS A 8 -8.459 2.400 -3.774 1.00 0.00 O ATOM 118 CB CYS A 8 -8.194 -0.074 -1.541 1.00 0.00 C ATOM 119 SG CYS A 8 -7.665 1.348 -0.549 1.00 0.00 S ATOM 0 H CYS A 8 -6.151 0.899 -2.986 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.507 -0.756 -3.558 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.223 -0.318 -1.279 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.583 -0.935 -1.269 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.793 0.961 0.334 1.00 0.00 H new ATOM 125 N PRO A 9 -10.279 1.116 -3.399 1.00 0.00 N ATOM 126 CA PRO A 9 -11.277 2.129 -3.728 1.00 0.00 C ATOM 127 C PRO A 9 -11.639 3.031 -2.538 1.00 0.00 C ATOM 128 O PRO A 9 -12.434 3.963 -2.684 1.00 0.00 O ATOM 129 CB PRO A 9 -12.476 1.274 -4.132 1.00 0.00 C ATOM 130 CG PRO A 9 -12.370 0.048 -3.282 1.00 0.00 C ATOM 131 CD PRO A 9 -10.899 -0.161 -3.006 1.00 0.00 C ATOM 0 HA PRO A 9 -10.927 2.822 -4.493 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.415 1.799 -3.955 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.445 1.025 -5.193 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.925 0.172 -2.352 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.795 -0.816 -3.793 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.718 -0.386 -1.955 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.499 -0.994 -3.584 1.00 0.00 H new ATOM 139 N LYS A 10 -11.059 2.744 -1.366 1.00 0.00 N ATOM 140 CA LYS A 10 -11.323 3.517 -0.152 1.00 0.00 C ATOM 141 C LYS A 10 -11.124 5.012 -0.380 1.00 0.00 C ATOM 142 O LYS A 10 -10.083 5.442 -0.882 1.00 0.00 O ATOM 143 CB LYS A 10 -10.414 3.047 0.986 1.00 0.00 C ATOM 144 CG LYS A 10 -10.959 1.850 1.750 1.00 0.00 C ATOM 145 CD LYS A 10 -12.107 2.248 2.667 1.00 0.00 C ATOM 146 CE LYS A 10 -13.427 1.653 2.202 1.00 0.00 C ATOM 147 NZ LYS A 10 -13.676 0.311 2.799 1.00 0.00 N ATOM 0 H LYS A 10 -10.400 1.976 -1.236 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.365 3.350 0.119 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.437 2.791 0.576 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.262 3.872 1.682 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.301 1.092 1.045 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.161 1.399 2.340 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.895 1.914 3.683 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.188 3.335 2.699 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -14.242 2.326 2.470 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.425 1.571 1.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.586 -0.058 2.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.912 -0.339 2.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.704 0.392 3.835 1.00 0.00 H new ATOM 161 N ARG A 11 -12.128 5.794 0.005 1.00 0.00 N ATOM 162 CA ARG A 11 -12.075 7.246 -0.141 1.00 0.00 C ATOM 163 C ARG A 11 -11.713 7.904 1.190 1.00 0.00 C ATOM 164 O ARG A 11 -12.458 7.805 2.168 1.00 0.00 O ATOM 165 CB ARG A 11 -13.410 7.794 -0.662 1.00 0.00 C ATOM 166 CG ARG A 11 -14.622 7.366 0.155 1.00 0.00 C ATOM 167 CD ARG A 11 -15.898 8.015 -0.358 1.00 0.00 C ATOM 168 NE ARG A 11 -16.401 7.364 -1.568 1.00 0.00 N ATOM 169 CZ ARG A 11 -17.279 7.921 -2.407 1.00 0.00 C ATOM 170 NH1 ARG A 11 -17.759 9.142 -2.173 1.00 0.00 N ATOM 171 NH2 ARG A 11 -17.679 7.256 -3.485 1.00 0.00 N ATOM 0 H ARG A 11 -12.991 5.446 0.422 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.301 7.485 -0.871 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.362 8.883 -0.677 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.547 7.467 -1.693 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.723 6.281 0.116 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -14.471 7.635 1.200 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -16.662 7.975 0.419 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -15.710 9.068 -0.566 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.060 6.427 -1.784 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -17.456 9.659 -1.348 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -18.429 9.559 -2.819 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -17.316 6.321 -3.671 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -18.349 7.680 -4.126 1.00 0.00 H new ATOM 185 N PHE A 12 -10.561 8.571 1.219 1.00 0.00 N ATOM 186 CA PHE A 12 -10.092 9.245 2.427 1.00 0.00 C ATOM 187 C PHE A 12 -10.437 10.735 2.380 1.00 0.00 C ATOM 188 O PHE A 12 -11.077 11.202 1.436 1.00 0.00 O ATOM 189 CB PHE A 12 -8.576 9.073 2.594 1.00 0.00 C ATOM 190 CG PHE A 12 -8.088 7.641 2.619 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.368 6.764 1.578 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.323 7.182 3.682 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.899 5.462 1.601 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.849 5.883 3.706 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.137 5.021 2.665 1.00 0.00 C ATOM 0 H PHE A 12 -9.935 8.659 0.419 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.595 8.789 3.280 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.075 9.596 1.779 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.271 9.560 3.520 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.959 7.103 0.740 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.095 7.848 4.501 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.129 4.791 0.787 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.253 5.542 4.539 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.768 4.006 2.683 1.00 0.00 H new ATOM 205 N MET A 13 -10.011 11.472 3.405 1.00 0.00 N ATOM 206 CA MET A 13 -10.275 12.908 3.485 1.00 0.00 C ATOM 207 C MET A 13 -9.179 13.724 2.794 1.00 0.00 C ATOM 208 O MET A 13 -9.468 14.728 2.140 1.00 0.00 O ATOM 209 CB MET A 13 -10.401 13.341 4.949 1.00 0.00 C ATOM 210 CG MET A 13 -11.292 14.555 5.154 1.00 0.00 C ATOM 211 SD MET A 13 -11.096 15.295 6.787 1.00 0.00 S ATOM 212 CE MET A 13 -11.701 13.974 7.835 1.00 0.00 C ATOM 0 H MET A 13 -9.481 11.098 4.192 1.00 0.00 H new ATOM 0 HA MET A 13 -11.214 13.100 2.966 1.00 0.00 H new ATOM 0 HB2 MET A 13 -10.796 12.509 5.532 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.408 13.561 5.340 1.00 0.00 H new ATOM 0 HG2 MET A 13 -11.064 15.301 4.392 1.00 0.00 H new ATOM 0 HG3 MET A 13 -12.333 14.264 5.014 1.00 0.00 H new ATOM 0 HE1 MET A 13 -11.743 14.319 8.868 1.00 0.00 H new ATOM 0 HE2 MET A 13 -12.699 13.680 7.510 1.00 0.00 H new ATOM 0 HE3 MET A 13 -11.030 13.118 7.766 1.00 0.00 H new ATOM 222 N ARG A 14 -7.923 13.291 2.944 1.00 0.00 N ATOM 223 CA ARG A 14 -6.789 13.990 2.335 1.00 0.00 C ATOM 224 C ARG A 14 -5.802 13.008 1.708 1.00 0.00 C ATOM 225 O ARG A 14 -5.758 11.839 2.083 1.00 0.00 O ATOM 226 CB ARG A 14 -6.066 14.844 3.382 1.00 0.00 C ATOM 227 CG ARG A 14 -6.875 16.039 3.865 1.00 0.00 C ATOM 228 CD ARG A 14 -7.602 15.731 5.165 1.00 0.00 C ATOM 229 NE ARG A 14 -7.964 16.945 5.896 1.00 0.00 N ATOM 230 CZ ARG A 14 -7.132 17.612 6.702 1.00 0.00 C ATOM 231 NH1 ARG A 14 -5.881 17.193 6.883 1.00 0.00 N ATOM 232 NH2 ARG A 14 -7.554 18.704 7.330 1.00 0.00 N ATOM 0 H ARG A 14 -7.667 12.462 3.481 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.182 14.634 1.548 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.815 14.217 4.238 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.126 15.200 2.961 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.213 16.893 4.010 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.598 16.323 3.101 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.503 15.157 4.948 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.969 15.105 5.794 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.912 17.306 5.784 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.549 16.356 6.404 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.254 17.710 7.500 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.511 19.031 7.197 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.921 19.215 7.946 1.00 0.00 H new ATOM 246 N SER A 15 -5.009 13.501 0.755 1.00 0.00 N ATOM 247 CA SER A 15 -4.010 12.678 0.071 1.00 0.00 C ATOM 248 C SER A 15 -3.063 12.011 1.070 1.00 0.00 C ATOM 249 O SER A 15 -2.721 10.837 0.920 1.00 0.00 O ATOM 250 CB SER A 15 -3.209 13.531 -0.920 1.00 0.00 C ATOM 251 OG SER A 15 -2.144 12.792 -1.493 1.00 0.00 O ATOM 0 H SER A 15 -5.040 14.470 0.438 1.00 0.00 H new ATOM 0 HA SER A 15 -4.537 11.894 -0.473 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.869 13.892 -1.709 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.812 14.409 -0.410 1.00 0.00 H new ATOM 0 HG SER A 15 -2.504 12.137 -2.127 1.00 0.00 H new ATOM 257 N ASP A 16 -2.647 12.767 2.090 1.00 0.00 N ATOM 258 CA ASP A 16 -1.742 12.247 3.118 1.00 0.00 C ATOM 259 C ASP A 16 -2.381 11.088 3.884 1.00 0.00 C ATOM 260 O ASP A 16 -1.689 10.144 4.272 1.00 0.00 O ATOM 261 CB ASP A 16 -1.315 13.353 4.092 1.00 0.00 C ATOM 262 CG ASP A 16 -2.440 14.313 4.441 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.694 15.245 3.649 1.00 0.00 O ATOM 264 OD2 ASP A 16 -3.064 14.134 5.506 1.00 0.00 O ATOM 0 H ASP A 16 -2.922 13.740 2.226 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.853 11.874 2.609 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.939 12.896 5.008 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.490 13.915 3.654 1.00 0.00 H new ATOM 269 N HIS A 17 -3.704 11.153 4.083 1.00 0.00 N ATOM 270 CA HIS A 17 -4.428 10.089 4.784 1.00 0.00 C ATOM 271 C HIS A 17 -4.188 8.739 4.102 1.00 0.00 C ATOM 272 O HIS A 17 -4.212 7.693 4.752 1.00 0.00 O ATOM 273 CB HIS A 17 -5.932 10.390 4.828 1.00 0.00 C ATOM 274 CG HIS A 17 -6.308 11.483 5.786 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.605 11.707 6.199 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.552 12.417 6.410 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.629 12.731 7.033 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.396 13.179 7.179 1.00 0.00 N ATOM 0 H HIS A 17 -4.290 11.927 3.770 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.052 10.043 5.806 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.266 10.666 3.828 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.466 9.480 5.103 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.483 12.540 6.319 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.508 13.133 7.514 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.116 13.964 7.767 1.00 0.00 H new ATOM 287 N LEU A 18 -3.938 8.779 2.788 1.00 0.00 N ATOM 288 CA LEU A 18 -3.673 7.574 2.011 1.00 0.00 C ATOM 289 C LEU A 18 -2.185 7.301 1.950 1.00 0.00 C ATOM 290 O LEU A 18 -1.751 6.196 2.213 1.00 0.00 O ATOM 291 CB LEU A 18 -4.181 7.716 0.586 1.00 0.00 C ATOM 292 CG LEU A 18 -5.666 7.997 0.439 1.00 0.00 C ATOM 293 CD1 LEU A 18 -5.966 9.460 0.720 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.116 7.616 -0.953 1.00 0.00 C ATOM 0 H LEU A 18 -3.915 9.641 2.243 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.191 6.753 2.506 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.628 8.521 0.102 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.949 6.799 0.044 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.215 7.399 1.166 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.035 9.640 0.609 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.660 9.705 1.737 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.418 10.086 0.016 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.182 7.818 -1.059 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.562 8.200 -1.687 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.929 6.555 -1.118 1.00 0.00 H new ATOM 306 N SER A 19 -1.416 8.321 1.571 1.00 0.00 N ATOM 307 CA SER A 19 0.039 8.198 1.448 1.00 0.00 C ATOM 308 C SER A 19 0.644 7.339 2.567 1.00 0.00 C ATOM 309 O SER A 19 1.542 6.533 2.318 1.00 0.00 O ATOM 310 CB SER A 19 0.694 9.585 1.430 1.00 0.00 C ATOM 311 OG SER A 19 2.109 9.485 1.424 1.00 0.00 O ATOM 0 H SER A 19 -1.777 9.247 1.342 1.00 0.00 H new ATOM 0 HA SER A 19 0.241 7.693 0.504 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.362 10.135 0.550 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.371 10.154 2.302 1.00 0.00 H new ATOM 0 HG SER A 19 2.500 10.383 1.411 1.00 0.00 H new ATOM 317 N LYS A 20 0.138 7.500 3.789 1.00 0.00 N ATOM 318 CA LYS A 20 0.621 6.720 4.928 1.00 0.00 C ATOM 319 C LYS A 20 -0.066 5.352 4.979 1.00 0.00 C ATOM 320 O LYS A 20 0.530 4.366 5.414 1.00 0.00 O ATOM 321 CB LYS A 20 0.376 7.476 6.236 1.00 0.00 C ATOM 322 CG LYS A 20 1.423 7.201 7.303 1.00 0.00 C ATOM 323 CD LYS A 20 1.201 8.056 8.541 1.00 0.00 C ATOM 324 CE LYS A 20 0.325 7.348 9.563 1.00 0.00 C ATOM 325 NZ LYS A 20 0.622 7.788 10.954 1.00 0.00 N ATOM 0 H LYS A 20 -0.604 8.162 4.016 1.00 0.00 H new ATOM 0 HA LYS A 20 1.693 6.567 4.803 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.353 8.546 6.029 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.606 7.205 6.624 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.394 6.147 7.579 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.416 7.397 6.898 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.163 8.300 8.992 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.736 8.999 8.254 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.724 7.542 9.338 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.474 6.271 9.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.003 7.281 11.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.616 7.580 11.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.455 8.811 11.038 1.00 0.00 H new ATOM 339 N HIS A 21 -1.323 5.304 4.527 1.00 0.00 N ATOM 340 CA HIS A 21 -2.103 4.067 4.512 1.00 0.00 C ATOM 341 C HIS A 21 -1.724 3.174 3.321 1.00 0.00 C ATOM 342 O HIS A 21 -1.805 1.960 3.418 1.00 0.00 O ATOM 343 CB HIS A 21 -3.608 4.401 4.496 1.00 0.00 C ATOM 344 CG HIS A 21 -4.481 3.396 3.794 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.537 2.741 4.391 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.458 2.967 2.508 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.110 1.954 3.466 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.493 2.058 2.303 1.00 0.00 N ATOM 0 H HIS A 21 -1.823 6.116 4.164 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.874 3.505 5.418 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -3.952 4.501 5.525 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.743 5.372 4.019 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.831 2.837 5.363 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.747 3.282 1.758 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.964 1.319 3.649 1.00 0.00 H new ATOM 356 N ILE A 22 -1.328 3.772 2.195 1.00 0.00 N ATOM 357 CA ILE A 22 -0.963 2.991 1.007 1.00 0.00 C ATOM 358 C ILE A 22 0.278 2.144 1.239 1.00 0.00 C ATOM 359 O ILE A 22 0.295 0.969 0.893 1.00 0.00 O ATOM 360 CB ILE A 22 -0.760 3.858 -0.261 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.142 5.212 0.075 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.080 4.047 -0.993 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.171 5.471 -0.630 1.00 0.00 C ATOM 0 H ILE A 22 -1.252 4.783 2.079 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.817 2.337 0.831 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.065 3.329 -0.913 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.848 6.000 -0.189 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.015 5.273 1.152 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.919 4.658 -1.881 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.475 3.075 -1.288 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.793 4.544 -0.335 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.551 6.452 -0.343 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.893 4.705 -0.347 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.016 5.443 -1.709 1.00 0.00 H new ATOM 375 N THR A 23 1.313 2.732 1.814 1.00 0.00 N ATOM 376 CA THR A 23 2.553 2.000 2.077 1.00 0.00 C ATOM 377 C THR A 23 2.302 0.695 2.847 1.00 0.00 C ATOM 378 O THR A 23 3.067 -0.261 2.719 1.00 0.00 O ATOM 379 CB THR A 23 3.547 2.893 2.831 1.00 0.00 C ATOM 380 OG1 THR A 23 4.880 2.589 2.457 1.00 0.00 O ATOM 381 CG2 THR A 23 3.458 2.776 4.341 1.00 0.00 C ATOM 0 H THR A 23 1.326 3.708 2.109 1.00 0.00 H new ATOM 0 HA THR A 23 2.983 1.725 1.114 1.00 0.00 H new ATOM 0 HB THR A 23 3.275 3.911 2.551 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.498 3.170 2.948 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.192 3.438 4.801 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.458 3.059 4.670 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.660 1.747 4.639 1.00 0.00 H new ATOM 389 N LEU A 24 1.230 0.660 3.635 1.00 0.00 N ATOM 390 CA LEU A 24 0.877 -0.532 4.411 1.00 0.00 C ATOM 391 C LEU A 24 -0.260 -1.300 3.740 1.00 0.00 C ATOM 392 O LEU A 24 -0.221 -2.524 3.662 1.00 0.00 O ATOM 393 CB LEU A 24 0.459 -0.145 5.827 1.00 0.00 C ATOM 394 CG LEU A 24 -0.678 0.867 5.872 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.018 0.181 6.085 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.429 1.918 6.941 1.00 0.00 C ATOM 0 H LEU A 24 0.588 1.444 3.755 1.00 0.00 H new ATOM 0 HA LEU A 24 1.758 -1.172 4.458 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.156 -1.043 6.366 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.321 0.266 6.352 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.713 1.370 4.906 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.810 0.930 6.113 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.205 -0.515 5.267 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.002 -0.365 7.028 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.256 2.628 6.952 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.352 1.435 7.915 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.500 2.445 6.723 1.00 0.00 H new ATOM 408 N HIS A 25 -1.274 -0.571 3.260 1.00 0.00 N ATOM 409 CA HIS A 25 -2.419 -1.190 2.599 1.00 0.00 C ATOM 410 C HIS A 25 -2.003 -1.792 1.260 1.00 0.00 C ATOM 411 O HIS A 25 -2.561 -2.804 0.832 1.00 0.00 O ATOM 412 CB HIS A 25 -3.576 -0.180 2.433 1.00 0.00 C ATOM 413 CG HIS A 25 -4.028 0.037 1.023 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.836 1.096 0.193 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.795 -0.863 0.320 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.477 0.850 -1.009 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -5.040 -0.337 -0.883 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.321 0.446 3.319 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.784 -2.000 3.230 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.426 -0.524 3.022 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.265 0.778 2.851 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.138 -1.823 0.677 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.510 1.497 -1.873 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.591 -0.793 -1.610 1.00 0.00 H new ATOM 425 N GLU A 26 -0.995 -1.193 0.619 1.00 0.00 N ATOM 426 CA GLU A 26 -0.495 -1.712 -0.644 1.00 0.00 C ATOM 427 C GLU A 26 0.258 -3.018 -0.397 1.00 0.00 C ATOM 428 O GLU A 26 0.400 -3.846 -1.299 1.00 0.00 O ATOM 429 CB GLU A 26 0.424 -0.690 -1.318 1.00 0.00 C ATOM 430 CG GLU A 26 0.827 -1.068 -2.734 1.00 0.00 C ATOM 431 CD GLU A 26 -0.274 -0.814 -3.749 1.00 0.00 C ATOM 432 OE1 GLU A 26 -0.817 0.313 -3.770 1.00 0.00 O ATOM 433 OE2 GLU A 26 -0.591 -1.740 -4.525 1.00 0.00 O ATOM 0 H GLU A 26 -0.517 -0.357 0.955 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.338 -1.903 -1.308 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.077 0.278 -1.339 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.323 -0.570 -0.714 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.714 -0.501 -3.018 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.101 -2.123 -2.759 1.00 0.00 H new