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 43:sc= -2.99 USER MOD Set 1.2: A 8 CYS SG : rot 180:sc= -3.84! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -11.1! C(o=-29!,f=-31!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -10.8! C(o=-32!,f=-29!) 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 62:sc= 1.39 USER MOD Single : A 17 HIS : no HD1:sc= -2.92 X(o=-2.9,f=-2.8) 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 84:sc= 0.113 USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 3 -10.328 11.160 -2.622 1.00 0.00 N ATOM 45 CA PHE A 3 -8.975 10.660 -2.845 1.00 0.00 C ATOM 46 C PHE A 3 -8.879 9.184 -2.458 1.00 0.00 C ATOM 47 O PHE A 3 -8.899 8.843 -1.273 1.00 0.00 O ATOM 48 CB PHE A 3 -7.965 11.486 -2.042 1.00 0.00 C ATOM 49 CG PHE A 3 -6.582 11.509 -2.635 1.00 0.00 C ATOM 50 CD1 PHE A 3 -5.688 10.485 -2.374 1.00 0.00 C ATOM 51 CD2 PHE A 3 -6.174 12.556 -3.447 1.00 0.00 C ATOM 52 CE1 PHE A 3 -4.414 10.499 -2.907 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.901 12.577 -3.985 1.00 0.00 C ATOM 54 CZ PHE A 3 -4.019 11.547 -3.714 1.00 0.00 C ATOM 0 HA PHE A 3 -8.741 10.755 -3.905 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.331 12.509 -1.961 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.908 11.087 -1.029 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -5.991 9.662 -1.744 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.858 13.364 -3.661 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.729 9.692 -2.693 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.595 13.398 -4.617 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.024 11.562 -4.133 1.00 0.00 H new ATOM 64 N ALA A 4 -8.786 8.317 -3.467 1.00 0.00 N ATOM 65 CA ALA A 4 -8.697 6.881 -3.243 1.00 0.00 C ATOM 66 C ALA A 4 -7.303 6.348 -3.563 1.00 0.00 C ATOM 67 O ALA A 4 -6.608 6.878 -4.433 1.00 0.00 O ATOM 68 CB ALA A 4 -9.747 6.150 -4.070 1.00 0.00 C ATOM 0 H ALA A 4 -8.771 8.590 -4.450 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.887 6.698 -2.185 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.668 5.077 -3.892 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.741 6.494 -3.782 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.584 6.355 -5.128 1.00 0.00 H new ATOM 74 N CYS A 5 -6.901 5.293 -2.849 1.00 0.00 N ATOM 75 CA CYS A 5 -5.590 4.679 -3.047 1.00 0.00 C ATOM 76 C CYS A 5 -5.467 4.073 -4.443 1.00 0.00 C ATOM 77 O CYS A 5 -6.466 3.687 -5.052 1.00 0.00 O ATOM 78 CB CYS A 5 -5.349 3.588 -2.000 1.00 0.00 C ATOM 79 SG CYS A 5 -5.595 4.123 -0.293 1.00 0.00 S ATOM 0 H CYS A 5 -7.468 4.847 -2.128 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.840 5.463 -2.939 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -6.017 2.751 -2.205 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.330 3.217 -2.108 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.668 4.853 -0.217 1.00 0.00 H new ATOM 85 N PRO A 6 -4.231 3.966 -4.963 1.00 0.00 N ATOM 86 CA PRO A 6 -3.979 3.386 -6.288 1.00 0.00 C ATOM 87 C PRO A 6 -4.387 1.911 -6.358 1.00 0.00 C ATOM 88 O PRO A 6 -4.642 1.384 -7.441 1.00 0.00 O ATOM 89 CB PRO A 6 -2.460 3.526 -6.470 1.00 0.00 C ATOM 90 CG PRO A 6 -2.028 4.524 -5.451 1.00 0.00 C ATOM 91 CD PRO A 6 -2.983 4.387 -4.303 1.00 0.00 C ATOM 0 HA PRO A 6 -4.558 3.887 -7.064 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.957 2.570 -6.321 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.215 3.862 -7.477 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.004 4.335 -5.130 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.053 5.534 -5.860 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.640 3.649 -3.578 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.107 5.327 -3.766 1.00 0.00 H new ATOM 99 N GLU A 7 -4.439 1.251 -5.195 1.00 0.00 N ATOM 100 CA GLU A 7 -4.806 -0.160 -5.125 1.00 0.00 C ATOM 101 C GLU A 7 -6.277 -0.347 -4.732 1.00 0.00 C ATOM 102 O GLU A 7 -7.026 -1.014 -5.448 1.00 0.00 O ATOM 103 CB GLU A 7 -3.899 -0.892 -4.131 1.00 0.00 C ATOM 104 CG GLU A 7 -3.756 -2.382 -4.408 1.00 0.00 C ATOM 105 CD GLU A 7 -5.007 -3.168 -4.056 1.00 0.00 C ATOM 106 OE1 GLU A 7 -5.295 -3.319 -2.849 1.00 0.00 O ATOM 107 OE2 GLU A 7 -5.698 -3.632 -4.987 1.00 0.00 O ATOM 0 H GLU A 7 -4.231 1.676 -4.291 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.672 -0.586 -6.119 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.911 -0.433 -4.150 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.295 -0.756 -3.125 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.524 -2.530 -5.463 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.914 -2.774 -3.838 1.00 0.00 H new ATOM 114 N CYS A 8 -6.688 0.226 -3.594 1.00 0.00 N ATOM 115 CA CYS A 8 -8.073 0.087 -3.134 1.00 0.00 C ATOM 116 C CYS A 8 -8.926 1.301 -3.456 1.00 0.00 C ATOM 117 O CYS A 8 -8.430 2.387 -3.754 1.00 0.00 O ATOM 118 CB CYS A 8 -8.152 -0.203 -1.632 1.00 0.00 C ATOM 119 SG CYS A 8 -7.695 1.182 -0.558 1.00 0.00 S ATOM 0 H CYS A 8 -6.090 0.783 -2.983 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.473 -0.765 -3.683 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.169 -0.510 -1.390 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.502 -1.048 -1.406 1.00 0.00 H new ATOM 0 HG CYS A 8 -7.801 0.820 0.686 1.00 0.00 H new ATOM 125 N PRO A 9 -10.246 1.093 -3.388 1.00 0.00 N ATOM 126 CA PRO A 9 -11.249 2.120 -3.659 1.00 0.00 C ATOM 127 C PRO A 9 -11.579 2.991 -2.437 1.00 0.00 C ATOM 128 O PRO A 9 -12.402 3.905 -2.533 1.00 0.00 O ATOM 129 CB PRO A 9 -12.462 1.283 -4.060 1.00 0.00 C ATOM 130 CG PRO A 9 -12.335 0.025 -3.260 1.00 0.00 C ATOM 131 CD PRO A 9 -10.858 -0.199 -3.036 1.00 0.00 C ATOM 0 HA PRO A 9 -10.912 2.835 -4.410 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.394 1.803 -3.836 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.463 1.074 -5.130 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.861 0.116 -2.310 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.778 -0.818 -3.791 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.648 -0.472 -2.002 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.477 -1.005 -3.662 1.00 0.00 H new ATOM 139 N LYS A 10 -10.944 2.702 -1.293 1.00 0.00 N ATOM 140 CA LYS A 10 -11.179 3.453 -0.061 1.00 0.00 C ATOM 141 C LYS A 10 -11.021 4.954 -0.283 1.00 0.00 C ATOM 142 O LYS A 10 -10.004 5.411 -0.804 1.00 0.00 O ATOM 143 CB LYS A 10 -10.220 2.991 1.041 1.00 0.00 C ATOM 144 CG LYS A 10 -10.920 2.401 2.255 1.00 0.00 C ATOM 145 CD LYS A 10 -10.670 0.905 2.374 1.00 0.00 C ATOM 146 CE LYS A 10 -11.962 0.136 2.611 1.00 0.00 C ATOM 147 NZ LYS A 10 -12.445 0.273 4.014 1.00 0.00 N ATOM 0 H LYS A 10 -10.262 1.950 -1.199 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.206 3.258 0.249 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.539 2.247 0.629 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.612 3.838 1.359 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.569 2.902 3.157 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.992 2.587 2.184 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.192 0.542 1.464 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.978 0.716 3.195 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.730 0.497 1.927 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.803 -0.918 2.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.327 -0.266 4.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.724 -0.095 4.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.622 1.276 4.224 1.00 0.00 H new ATOM 161 N ARG A 11 -12.035 5.709 0.126 1.00 0.00 N ATOM 162 CA ARG A 11 -12.023 7.162 -0.016 1.00 0.00 C ATOM 163 C ARG A 11 -11.617 7.828 1.297 1.00 0.00 C ATOM 164 O ARG A 11 -12.287 7.672 2.319 1.00 0.00 O ATOM 165 CB ARG A 11 -13.396 7.676 -0.472 1.00 0.00 C ATOM 166 CG ARG A 11 -14.559 7.198 0.388 1.00 0.00 C ATOM 167 CD ARG A 11 -15.341 6.086 -0.295 1.00 0.00 C ATOM 168 NE ARG A 11 -16.141 5.314 0.656 1.00 0.00 N ATOM 169 CZ ARG A 11 -17.341 5.692 1.109 1.00 0.00 C ATOM 170 NH1 ARG A 11 -17.891 6.834 0.702 1.00 0.00 N ATOM 171 NH2 ARG A 11 -17.993 4.923 1.975 1.00 0.00 N ATOM 0 H ARG A 11 -12.880 5.337 0.561 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.288 7.421 -0.778 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.382 8.766 -0.471 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.566 7.360 -1.501 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.181 6.842 1.346 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -15.225 8.035 0.599 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -15.995 6.516 -1.054 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -14.649 5.420 -0.811 1.00 0.00 H new ATOM 0 HE ARG A 11 -15.759 4.431 0.995 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -17.397 7.430 0.038 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -18.807 7.113 1.054 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -17.578 4.047 2.292 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -18.908 5.209 2.322 1.00 0.00 H new ATOM 185 N PHE A 12 -10.511 8.567 1.259 1.00 0.00 N ATOM 186 CA PHE A 12 -10.005 9.260 2.443 1.00 0.00 C ATOM 187 C PHE A 12 -10.360 10.747 2.390 1.00 0.00 C ATOM 188 O PHE A 12 -10.992 11.211 1.438 1.00 0.00 O ATOM 189 CB PHE A 12 -8.483 9.104 2.560 1.00 0.00 C ATOM 190 CG PHE A 12 -7.983 7.678 2.582 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.254 6.803 1.539 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.218 7.221 3.646 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.777 5.504 1.560 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.735 5.925 3.669 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.015 5.065 2.625 1.00 0.00 C ATOM 0 H PHE A 12 -9.947 8.702 0.420 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.476 8.809 3.317 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.015 9.624 1.724 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.151 9.603 3.471 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.845 7.140 0.700 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.997 7.886 4.467 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.001 4.833 0.743 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.139 5.586 4.503 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.639 4.053 2.641 1.00 0.00 H new ATOM 205 N MET A 13 -9.946 11.490 3.417 1.00 0.00 N ATOM 206 CA MET A 13 -10.216 12.924 3.488 1.00 0.00 C ATOM 207 C MET A 13 -9.155 13.732 2.739 1.00 0.00 C ATOM 208 O MET A 13 -9.477 14.718 2.074 1.00 0.00 O ATOM 209 CB MET A 13 -10.278 13.379 4.949 1.00 0.00 C ATOM 210 CG MET A 13 -10.961 14.724 5.139 1.00 0.00 C ATOM 211 SD MET A 13 -10.807 15.349 6.825 1.00 0.00 S ATOM 212 CE MET A 13 -12.138 14.466 7.636 1.00 0.00 C ATOM 0 H MET A 13 -9.422 11.121 4.211 1.00 0.00 H new ATOM 0 HA MET A 13 -11.179 13.104 3.010 1.00 0.00 H new ATOM 0 HB2 MET A 13 -10.807 12.626 5.533 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.265 13.436 5.346 1.00 0.00 H new ATOM 0 HG2 MET A 13 -10.530 15.447 4.447 1.00 0.00 H new ATOM 0 HG3 MET A 13 -12.017 14.630 4.885 1.00 0.00 H new ATOM 0 HE1 MET A 13 -12.172 14.746 8.689 1.00 0.00 H new ATOM 0 HE2 MET A 13 -13.086 14.721 7.162 1.00 0.00 H new ATOM 0 HE3 MET A 13 -11.967 13.393 7.552 1.00 0.00 H new ATOM 222 N ARG A 14 -7.890 13.317 2.857 1.00 0.00 N ATOM 223 CA ARG A 14 -6.787 14.015 2.194 1.00 0.00 C ATOM 224 C ARG A 14 -5.810 13.032 1.553 1.00 0.00 C ATOM 225 O ARG A 14 -5.819 11.843 1.864 1.00 0.00 O ATOM 226 CB ARG A 14 -6.040 14.898 3.198 1.00 0.00 C ATOM 227 CG ARG A 14 -6.870 16.055 3.731 1.00 0.00 C ATOM 228 CD ARG A 14 -7.251 15.843 5.188 1.00 0.00 C ATOM 229 NE ARG A 14 -6.275 16.437 6.103 1.00 0.00 N ATOM 230 CZ ARG A 14 -6.256 17.728 6.444 1.00 0.00 C ATOM 231 NH1 ARG A 14 -7.159 18.573 5.949 1.00 0.00 N ATOM 232 NH2 ARG A 14 -5.329 18.178 7.283 1.00 0.00 N ATOM 0 H ARG A 14 -7.606 12.504 3.404 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.214 14.637 1.407 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.711 14.282 4.035 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.143 15.295 2.722 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.308 16.983 3.632 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.773 16.164 3.130 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.233 16.279 5.373 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.333 14.775 5.389 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.564 15.826 6.506 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.873 18.236 5.304 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.136 19.557 6.215 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.633 17.538 7.666 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.313 19.164 7.544 1.00 0.00 H new ATOM 246 N SER A 15 -4.961 13.545 0.658 1.00 0.00 N ATOM 247 CA SER A 15 -3.966 12.719 -0.028 1.00 0.00 C ATOM 248 C SER A 15 -3.016 12.054 0.970 1.00 0.00 C ATOM 249 O SER A 15 -2.716 10.864 0.848 1.00 0.00 O ATOM 250 CB SER A 15 -3.165 13.566 -1.022 1.00 0.00 C ATOM 251 OG SER A 15 -2.177 12.788 -1.677 1.00 0.00 O ATOM 0 H SER A 15 -4.944 14.530 0.392 1.00 0.00 H new ATOM 0 HA SER A 15 -4.498 11.937 -0.569 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.839 14.000 -1.761 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.690 14.395 -0.498 1.00 0.00 H new ATOM 0 HG SER A 15 -2.610 12.072 -2.187 1.00 0.00 H new ATOM 257 N ASP A 16 -2.551 12.825 1.956 1.00 0.00 N ATOM 258 CA ASP A 16 -1.636 12.302 2.976 1.00 0.00 C ATOM 259 C ASP A 16 -2.289 11.178 3.781 1.00 0.00 C ATOM 260 O ASP A 16 -1.611 10.234 4.191 1.00 0.00 O ATOM 261 CB ASP A 16 -1.157 13.417 3.914 1.00 0.00 C ATOM 262 CG ASP A 16 -2.278 14.335 4.372 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.680 15.221 3.587 1.00 0.00 O ATOM 264 OD2 ASP A 16 -2.751 14.171 5.515 1.00 0.00 O ATOM 0 H ASP A 16 -2.791 13.810 2.070 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.769 11.893 2.457 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.682 12.970 4.787 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.396 14.009 3.406 1.00 0.00 H new ATOM 269 N HIS A 17 -3.608 11.273 3.987 1.00 0.00 N ATOM 270 CA HIS A 17 -4.346 10.243 4.724 1.00 0.00 C ATOM 271 C HIS A 17 -4.122 8.869 4.088 1.00 0.00 C ATOM 272 O HIS A 17 -4.131 7.848 4.778 1.00 0.00 O ATOM 273 CB HIS A 17 -5.844 10.567 4.754 1.00 0.00 C ATOM 274 CG HIS A 17 -6.211 11.651 5.723 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.493 11.840 6.192 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.453 12.605 6.313 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.508 12.863 7.027 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.282 13.344 7.118 1.00 0.00 N ATOM 0 H HIS A 17 -4.182 12.048 3.656 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.973 10.224 5.748 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.162 10.864 3.754 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.396 9.663 5.009 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.393 12.756 6.175 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.376 13.242 7.547 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -5.997 14.137 7.694 1.00 0.00 H new ATOM 287 N LEU A 18 -3.897 8.858 2.769 1.00 0.00 N ATOM 288 CA LEU A 18 -3.642 7.625 2.038 1.00 0.00 C ATOM 289 C LEU A 18 -2.170 7.293 2.079 1.00 0.00 C ATOM 290 O LEU A 18 -1.799 6.181 2.396 1.00 0.00 O ATOM 291 CB LEU A 18 -4.041 7.758 0.578 1.00 0.00 C ATOM 292 CG LEU A 18 -5.522 7.953 0.309 1.00 0.00 C ATOM 293 CD1 LEU A 18 -5.932 9.390 0.576 1.00 0.00 C ATOM 294 CD2 LEU A 18 -5.824 7.564 -1.121 1.00 0.00 C ATOM 0 H LEU A 18 -3.888 9.697 2.189 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.232 6.841 2.512 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.500 8.601 0.149 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.710 6.865 0.048 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.096 7.316 0.982 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.997 9.507 0.377 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.728 9.639 1.617 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.366 10.057 -0.074 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.887 7.702 -1.319 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.244 8.190 -1.799 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.559 6.518 -1.277 1.00 0.00 H new ATOM 306 N SER A 19 -1.343 8.272 1.723 1.00 0.00 N ATOM 307 CA SER A 19 0.110 8.097 1.691 1.00 0.00 C ATOM 308 C SER A 19 0.611 7.215 2.844 1.00 0.00 C ATOM 309 O SER A 19 1.459 6.344 2.640 1.00 0.00 O ATOM 310 CB SER A 19 0.809 9.463 1.719 1.00 0.00 C ATOM 311 OG SER A 19 2.202 9.328 1.954 1.00 0.00 O ATOM 0 H SER A 19 -1.656 9.204 1.450 1.00 0.00 H new ATOM 0 HA SER A 19 0.358 7.585 0.761 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.647 9.976 0.771 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.366 10.084 2.497 1.00 0.00 H new ATOM 0 HG SER A 19 2.619 10.215 1.965 1.00 0.00 H new ATOM 317 N LYS A 20 0.072 7.434 4.045 1.00 0.00 N ATOM 318 CA LYS A 20 0.456 6.645 5.217 1.00 0.00 C ATOM 319 C LYS A 20 -0.232 5.275 5.208 1.00 0.00 C ATOM 320 O LYS A 20 0.325 4.293 5.700 1.00 0.00 O ATOM 321 CB LYS A 20 0.100 7.400 6.502 1.00 0.00 C ATOM 322 CG LYS A 20 0.622 6.739 7.769 1.00 0.00 C ATOM 323 CD LYS A 20 -0.499 6.077 8.557 1.00 0.00 C ATOM 324 CE LYS A 20 0.039 5.291 9.743 1.00 0.00 C ATOM 325 NZ LYS A 20 0.310 3.868 9.393 1.00 0.00 N ATOM 0 H LYS A 20 -0.630 8.150 4.231 1.00 0.00 H new ATOM 0 HA LYS A 20 1.534 6.487 5.180 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.500 8.412 6.440 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.984 7.490 6.571 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.374 5.994 7.508 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.115 7.485 8.393 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.195 6.838 8.910 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.060 5.410 7.902 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.957 5.757 10.101 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.680 5.333 10.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.675 3.368 10.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.571 3.415 9.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.015 3.826 8.630 1.00 0.00 H new ATOM 339 N HIS A 21 -1.442 5.220 4.646 1.00 0.00 N ATOM 340 CA HIS A 21 -2.212 3.979 4.569 1.00 0.00 C ATOM 341 C HIS A 21 -1.792 3.120 3.370 1.00 0.00 C ATOM 342 O HIS A 21 -1.771 1.904 3.469 1.00 0.00 O ATOM 343 CB HIS A 21 -3.719 4.300 4.508 1.00 0.00 C ATOM 344 CG HIS A 21 -4.565 3.282 3.786 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.664 2.661 4.339 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.476 2.813 2.515 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.197 1.856 3.405 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.515 1.914 2.277 1.00 0.00 N ATOM 0 H HIS A 21 -1.911 6.027 4.235 1.00 0.00 H new ATOM 0 HA HIS A 21 -2.005 3.398 5.468 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -4.093 4.403 5.526 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.849 5.267 4.022 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -6.011 2.790 5.289 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.718 3.093 1.799 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -7.071 1.241 3.558 1.00 0.00 H new ATOM 356 N ILE A 22 -1.485 3.747 2.231 1.00 0.00 N ATOM 357 CA ILE A 22 -1.102 2.999 1.028 1.00 0.00 C ATOM 358 C ILE A 22 0.156 2.174 1.235 1.00 0.00 C ATOM 359 O ILE A 22 0.192 1.009 0.867 1.00 0.00 O ATOM 360 CB ILE A 22 -0.911 3.898 -0.216 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.259 5.226 0.151 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.242 4.139 -0.912 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.103 5.424 -0.477 1.00 0.00 C ATOM 0 H ILE A 22 -1.493 4.760 2.116 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.944 2.332 0.843 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.245 3.375 -0.902 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.914 6.041 -0.157 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.163 5.287 1.235 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.087 4.774 -1.785 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.666 3.185 -1.227 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.929 4.631 -0.223 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.507 6.389 -0.173 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.774 4.630 -0.149 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.011 5.395 -1.563 1.00 0.00 H new ATOM 375 N THR A 23 1.184 2.774 1.809 1.00 0.00 N ATOM 376 CA THR A 23 2.438 2.063 2.045 1.00 0.00 C ATOM 377 C THR A 23 2.195 0.696 2.699 1.00 0.00 C ATOM 378 O THR A 23 2.828 -0.292 2.328 1.00 0.00 O ATOM 379 CB THR A 23 3.379 2.915 2.907 1.00 0.00 C ATOM 380 OG1 THR A 23 3.721 4.118 2.237 1.00 0.00 O ATOM 381 CG2 THR A 23 4.669 2.212 3.273 1.00 0.00 C ATOM 0 H THR A 23 1.181 3.745 2.120 1.00 0.00 H new ATOM 0 HA THR A 23 2.910 1.886 1.079 1.00 0.00 H new ATOM 0 HB THR A 23 2.824 3.114 3.824 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.021 4.787 2.387 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.284 2.874 3.882 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.443 1.307 3.836 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.210 1.948 2.364 1.00 0.00 H new ATOM 389 N LEU A 24 1.268 0.646 3.658 1.00 0.00 N ATOM 390 CA LEU A 24 0.931 -0.602 4.354 1.00 0.00 C ATOM 391 C LEU A 24 -0.196 -1.350 3.643 1.00 0.00 C ATOM 392 O LEU A 24 -0.150 -2.575 3.517 1.00 0.00 O ATOM 393 CB LEU A 24 0.500 -0.309 5.789 1.00 0.00 C ATOM 394 CG LEU A 24 -0.669 0.662 5.879 1.00 0.00 C ATOM 395 CD1 LEU A 24 -1.987 -0.070 6.091 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.438 1.696 6.970 1.00 0.00 C ATOM 0 H LEU A 24 0.735 1.457 3.972 1.00 0.00 H new ATOM 0 HA LEU A 24 1.824 -1.227 4.353 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.225 -1.244 6.277 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.347 0.101 6.339 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.734 1.186 4.926 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.800 0.654 6.151 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.165 -0.748 5.256 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.941 -0.641 7.018 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.288 2.377 7.012 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.328 1.193 7.931 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.468 2.261 6.750 1.00 0.00 H new ATOM 408 N HIS A 25 -1.214 -0.608 3.191 1.00 0.00 N ATOM 409 CA HIS A 25 -2.353 -1.211 2.506 1.00 0.00 C ATOM 410 C HIS A 25 -1.914 -1.816 1.177 1.00 0.00 C ATOM 411 O HIS A 25 -2.480 -2.813 0.727 1.00 0.00 O ATOM 412 CB HIS A 25 -3.501 -0.191 2.325 1.00 0.00 C ATOM 413 CG HIS A 25 -3.983 -0.015 0.918 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.875 1.052 0.082 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.700 -0.967 0.232 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.519 0.759 -1.106 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -5.000 -0.462 -0.969 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.268 0.406 3.289 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.742 -2.018 3.126 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.343 -0.502 2.944 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.169 0.776 2.702 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.972 -1.946 0.598 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.610 1.400 -1.971 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.531 -0.956 -1.686 1.00 0.00 H new ATOM 425 N GLU A 26 -0.872 -1.236 0.573 1.00 0.00 N ATOM 426 CA GLU A 26 -0.338 -1.760 -0.672 1.00 0.00 C ATOM 427 C GLU A 26 0.254 -3.146 -0.425 1.00 0.00 C ATOM 428 O GLU A 26 0.343 -3.965 -1.342 1.00 0.00 O ATOM 429 CB GLU A 26 0.725 -0.819 -1.247 1.00 0.00 C ATOM 430 CG GLU A 26 1.191 -1.208 -2.639 1.00 0.00 C ATOM 431 CD GLU A 26 0.065 -1.190 -3.658 1.00 0.00 C ATOM 432 OE1 GLU A 26 -0.322 -0.086 -4.096 1.00 0.00 O ATOM 433 OE2 GLU A 26 -0.430 -2.280 -4.014 1.00 0.00 O ATOM 0 H GLU A 26 -0.390 -0.410 0.928 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.146 -1.836 -1.400 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.324 0.194 -1.277 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.584 -0.802 -0.577 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.977 -0.524 -2.959 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.630 -2.205 -2.606 1.00 0.00 H new