USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 193 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 -141:sc= 1.09 USER MOD Set 1.2: A 9 CYS SG : rot -149:sc= 0.407 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -1 K(o=1.6,f=0.6) USER MOD Set 1.4: A 23 LYS NZ :NH3+ -157:sc= 0.979 (180deg=0) USER MOD Set 1.5: A 26 HIS : no HE2:sc= 0.0932 K(o=1.6,f=0.84) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0128 USER MOD Single : A 11 LYS NZ :NH3+ -168:sc= -0.0282 (180deg=-0.169) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0.048 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 81:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 11.093 -2.275 2.688 1.00 0.48 N ATOM 28 CA PRO A 2 10.193 -1.683 1.699 1.00 0.37 C ATOM 29 C PRO A 2 8.747 -1.686 2.176 1.00 0.31 C ATOM 30 O PRO A 2 8.378 -2.451 3.070 1.00 0.43 O ATOM 31 CB PRO A 2 10.355 -2.601 0.489 1.00 0.45 C ATOM 32 CG PRO A 2 10.675 -3.931 1.078 1.00 0.58 C ATOM 33 CD PRO A 2 11.486 -3.652 2.320 1.00 0.63 C ATOM 0 HA PRO A 2 10.429 -0.639 1.494 1.00 0.37 H new ATOM 0 HB2 PRO A 2 9.443 -2.639 -0.107 1.00 0.45 H new ATOM 0 HB3 PRO A 2 11.152 -2.255 -0.169 1.00 0.45 H new ATOM 0 HG2 PRO A 2 9.765 -4.479 1.321 1.00 0.58 H new ATOM 0 HG3 PRO A 2 11.238 -4.544 0.374 1.00 0.58 H new ATOM 0 HD2 PRO A 2 11.257 -4.361 3.116 1.00 0.63 H new ATOM 0 HD3 PRO A 2 12.556 -3.725 2.125 1.00 0.63 H new ATOM 41 N PHE A 3 7.933 -0.836 1.578 1.00 0.19 N ATOM 42 CA PHE A 3 6.529 -0.759 1.931 1.00 0.16 C ATOM 43 C PHE A 3 5.729 -1.669 1.016 1.00 0.15 C ATOM 44 O PHE A 3 5.180 -1.238 0.005 1.00 0.18 O ATOM 45 CB PHE A 3 6.040 0.685 1.844 1.00 0.14 C ATOM 46 CG PHE A 3 6.747 1.596 2.802 1.00 0.15 C ATOM 47 CD1 PHE A 3 7.791 2.398 2.375 1.00 0.14 C ATOM 48 CD2 PHE A 3 6.371 1.642 4.132 1.00 0.22 C ATOM 49 CE1 PHE A 3 8.446 3.230 3.259 1.00 0.17 C ATOM 50 CE2 PHE A 3 7.022 2.473 5.021 1.00 0.25 C ATOM 51 CZ PHE A 3 8.062 3.269 4.585 1.00 0.21 C ATOM 0 H PHE A 3 8.221 -0.189 0.844 1.00 0.19 H new ATOM 0 HA PHE A 3 6.391 -1.093 2.959 1.00 0.16 H new ATOM 0 HB2 PHE A 3 6.183 1.052 0.828 1.00 0.14 H new ATOM 0 HB3 PHE A 3 4.969 0.714 2.045 1.00 0.14 H new ATOM 0 HD1 PHE A 3 8.096 2.372 1.339 1.00 0.14 H new ATOM 0 HD2 PHE A 3 5.559 1.021 4.479 1.00 0.22 H new ATOM 0 HE1 PHE A 3 9.259 3.851 2.914 1.00 0.17 H new ATOM 0 HE2 PHE A 3 6.718 2.500 6.057 1.00 0.25 H new ATOM 0 HZ PHE A 3 8.574 3.920 5.278 1.00 0.21 H new ATOM 80 N CYS A 5 2.783 -4.354 0.010 1.00 0.13 N ATOM 81 CA CYS A 5 1.437 -4.826 0.261 1.00 0.18 C ATOM 82 C CYS A 5 1.456 -6.349 0.365 1.00 0.29 C ATOM 83 O CYS A 5 2.266 -7.007 -0.282 1.00 0.33 O ATOM 84 CB CYS A 5 0.491 -4.373 -0.860 1.00 0.13 C ATOM 85 SG CYS A 5 -1.235 -4.863 -0.613 1.00 0.20 S ATOM 0 HA CYS A 5 1.072 -4.404 1.197 1.00 0.18 H new ATOM 0 HB2 CYS A 5 0.541 -3.288 -0.946 1.00 0.13 H new ATOM 0 HB3 CYS A 5 0.843 -4.784 -1.806 1.00 0.13 H new ATOM 0 HG CYS A 5 -1.755 -5.210 -1.753 1.00 0.20 H new ATOM 90 N THR A 6 0.607 -6.906 1.208 1.00 0.42 N ATOM 91 CA THR A 6 0.488 -8.349 1.318 1.00 0.57 C ATOM 92 C THR A 6 -0.973 -8.727 1.553 1.00 0.46 C ATOM 93 O THR A 6 -1.321 -9.411 2.518 1.00 0.49 O ATOM 94 CB THR A 6 1.388 -8.904 2.445 1.00 0.85 C ATOM 95 OG1 THR A 6 2.709 -8.348 2.325 1.00 1.31 O ATOM 96 CG2 THR A 6 1.482 -10.422 2.371 1.00 1.22 C ATOM 0 H THR A 6 -0.011 -6.382 1.827 1.00 0.42 H new ATOM 0 HA THR A 6 0.826 -8.797 0.384 1.00 0.57 H new ATOM 0 HB THR A 6 0.946 -8.625 3.402 1.00 0.85 H new ATOM 0 HG1 THR A 6 3.278 -8.700 3.041 1.00 1.31 H new ATOM 0 HG21 THR A 6 2.121 -10.787 3.175 1.00 1.22 H new ATOM 0 HG22 THR A 6 0.486 -10.854 2.475 1.00 1.22 H new ATOM 0 HG23 THR A 6 1.906 -10.714 1.410 1.00 1.22 H new ATOM 104 N TRP A 7 -1.832 -8.252 0.663 1.00 0.44 N ATOM 105 CA TRP A 7 -3.254 -8.526 0.749 1.00 0.38 C ATOM 106 C TRP A 7 -3.562 -9.839 0.044 1.00 0.51 C ATOM 107 O TRP A 7 -3.979 -9.856 -1.117 1.00 0.61 O ATOM 108 CB TRP A 7 -4.050 -7.377 0.122 1.00 0.39 C ATOM 109 CG TRP A 7 -5.525 -7.448 0.367 1.00 0.42 C ATOM 110 CD1 TRP A 7 -6.440 -8.172 -0.339 1.00 0.49 C ATOM 111 CD2 TRP A 7 -6.254 -6.753 1.378 1.00 0.51 C ATOM 112 NE1 TRP A 7 -7.696 -7.978 0.179 1.00 0.57 N ATOM 113 CE2 TRP A 7 -7.609 -7.107 1.234 1.00 0.59 C ATOM 114 CE3 TRP A 7 -5.892 -5.868 2.393 1.00 0.62 C ATOM 115 CZ2 TRP A 7 -8.601 -6.603 2.070 1.00 0.73 C ATOM 116 CZ3 TRP A 7 -6.877 -5.367 3.222 1.00 0.78 C ATOM 117 CH2 TRP A 7 -8.217 -5.736 3.057 1.00 0.82 C ATOM 0 H TRP A 7 -1.564 -7.671 -0.131 1.00 0.44 H new ATOM 0 HA TRP A 7 -3.544 -8.612 1.796 1.00 0.38 H new ATOM 0 HB2 TRP A 7 -3.673 -6.432 0.514 1.00 0.39 H new ATOM 0 HB3 TRP A 7 -3.871 -7.370 -0.953 1.00 0.39 H new ATOM 0 HD1 TRP A 7 -6.210 -8.806 -1.183 1.00 0.49 H new ATOM 0 HE1 TRP A 7 -8.553 -8.411 -0.165 1.00 0.57 H new ATOM 0 HE3 TRP A 7 -4.860 -5.579 2.529 1.00 0.62 H new ATOM 0 HZ2 TRP A 7 -9.636 -6.886 1.945 1.00 0.73 H new ATOM 0 HZ3 TRP A 7 -6.609 -4.679 4.010 1.00 0.78 H new ATOM 0 HH2 TRP A 7 -8.964 -5.328 3.722 1.00 0.82 H new ATOM 146 N CYS A 9 -2.110 -9.704 -3.189 1.00 0.41 N ATOM 147 CA CYS A 9 -1.616 -8.463 -3.767 1.00 0.30 C ATOM 148 C CYS A 9 -0.352 -8.016 -3.040 1.00 0.26 C ATOM 149 O CYS A 9 -0.388 -7.761 -1.834 1.00 0.34 O ATOM 150 CB CYS A 9 -2.700 -7.390 -3.662 1.00 0.29 C ATOM 151 SG CYS A 9 -2.177 -5.742 -4.177 1.00 0.23 S ATOM 0 HA CYS A 9 -1.371 -8.621 -4.817 1.00 0.30 H new ATOM 0 HB2 CYS A 9 -3.553 -7.693 -4.270 1.00 0.29 H new ATOM 0 HB3 CYS A 9 -3.046 -7.341 -2.629 1.00 0.29 H new ATOM 0 HG CYS A 9 -2.834 -4.847 -3.500 1.00 0.23 H new ATOM 156 N GLY A 10 0.758 -7.917 -3.767 1.00 0.25 N ATOM 157 CA GLY A 10 2.027 -7.638 -3.127 1.00 0.27 C ATOM 158 C GLY A 10 2.867 -6.607 -3.852 1.00 0.21 C ATOM 159 O GLY A 10 4.044 -6.843 -4.125 1.00 0.30 O ATOM 0 H GLY A 10 0.799 -8.024 -4.780 1.00 0.25 H new ATOM 0 HA2 GLY A 10 1.841 -7.291 -2.110 1.00 0.27 H new ATOM 0 HA3 GLY A 10 2.595 -8.565 -3.049 1.00 0.27 H new ATOM 163 N LYS A 11 2.277 -5.462 -4.163 1.00 0.17 N ATOM 164 CA LYS A 11 3.028 -4.368 -4.766 1.00 0.16 C ATOM 165 C LYS A 11 3.951 -3.726 -3.736 1.00 0.16 C ATOM 166 O LYS A 11 3.551 -3.492 -2.593 1.00 0.21 O ATOM 167 CB LYS A 11 2.085 -3.312 -5.350 1.00 0.24 C ATOM 168 CG LYS A 11 1.315 -3.782 -6.573 1.00 0.75 C ATOM 169 CD LYS A 11 0.559 -2.633 -7.225 1.00 0.58 C ATOM 170 CE LYS A 11 -0.232 -3.095 -8.440 1.00 1.49 C ATOM 171 NZ LYS A 11 0.645 -3.669 -9.494 1.00 2.05 N1+ ATOM 0 H LYS A 11 1.288 -5.266 -4.010 1.00 0.17 H new ATOM 0 HA LYS A 11 3.630 -4.780 -5.576 1.00 0.16 H new ATOM 0 HB2 LYS A 11 1.375 -3.008 -4.581 1.00 0.24 H new ATOM 0 HB3 LYS A 11 2.665 -2.428 -5.616 1.00 0.24 H new ATOM 0 HG2 LYS A 11 2.005 -4.221 -7.293 1.00 0.75 H new ATOM 0 HG3 LYS A 11 0.613 -4.565 -6.285 1.00 0.75 H new ATOM 0 HD2 LYS A 11 -0.119 -2.185 -6.498 1.00 0.58 H new ATOM 0 HD3 LYS A 11 1.264 -1.857 -7.524 1.00 0.58 H new ATOM 0 HE2 LYS A 11 -0.964 -3.841 -8.133 1.00 1.49 H new ATOM 0 HE3 LYS A 11 -0.788 -2.253 -8.851 1.00 1.49 H new ATOM 0 HZ1 LYS A 11 0.102 -3.782 -10.374 1.00 2.05 H new ATOM 0 HZ2 LYS A 11 1.449 -3.031 -9.663 1.00 2.05 H new ATOM 0 HZ3 LYS A 11 0.999 -4.597 -9.184 1.00 2.05 H new ATOM 185 N ARG A 12 5.188 -3.462 -4.135 1.00 0.14 N ATOM 186 CA ARG A 12 6.169 -2.856 -3.243 1.00 0.17 C ATOM 187 C ARG A 12 6.315 -1.368 -3.527 1.00 0.15 C ATOM 188 O ARG A 12 6.450 -0.955 -4.681 1.00 0.24 O ATOM 189 CB ARG A 12 7.529 -3.539 -3.392 1.00 0.26 C ATOM 190 CG ARG A 12 7.501 -5.030 -3.109 1.00 0.83 C ATOM 191 CD ARG A 12 8.896 -5.631 -3.164 1.00 0.78 C ATOM 192 NE ARG A 12 8.880 -7.070 -2.910 1.00 1.85 N ATOM 193 CZ ARG A 12 9.803 -7.712 -2.195 1.00 2.32 C ATOM 194 NH1 ARG A 12 10.829 -7.049 -1.671 1.00 2.15 N1+ ATOM 195 NH2 ARG A 12 9.705 -9.021 -2.014 1.00 3.36 N ATOM 0 H ARG A 12 5.537 -3.658 -5.073 1.00 0.14 H new ATOM 0 HA ARG A 12 5.813 -2.988 -2.221 1.00 0.17 H new ATOM 0 HB2 ARG A 12 7.897 -3.378 -4.405 1.00 0.26 H new ATOM 0 HB3 ARG A 12 8.240 -3.064 -2.716 1.00 0.26 H new ATOM 0 HG2 ARG A 12 7.065 -5.207 -2.126 1.00 0.83 H new ATOM 0 HG3 ARG A 12 6.860 -5.528 -3.836 1.00 0.83 H new ATOM 0 HD2 ARG A 12 9.335 -5.440 -4.143 1.00 0.78 H new ATOM 0 HD3 ARG A 12 9.532 -5.140 -2.428 1.00 0.78 H new ATOM 0 HE ARG A 12 8.115 -7.617 -3.305 1.00 1.85 H new ATOM 0 HH11 ARG A 12 10.913 -6.043 -1.815 1.00 2.15 H new ATOM 0 HH12 ARG A 12 11.532 -7.546 -1.125 1.00 2.15 H new ATOM 0 HH21 ARG A 12 8.924 -9.535 -2.422 1.00 3.36 H new ATOM 0 HH22 ARG A 12 10.410 -9.514 -1.467 1.00 3.36 H new ATOM 209 N PHE A 13 6.296 -0.573 -2.469 1.00 0.10 N ATOM 210 CA PHE A 13 6.401 0.872 -2.585 1.00 0.10 C ATOM 211 C PHE A 13 7.588 1.383 -1.780 1.00 0.12 C ATOM 212 O PHE A 13 7.987 0.775 -0.782 1.00 0.18 O ATOM 213 CB PHE A 13 5.115 1.528 -2.080 1.00 0.12 C ATOM 214 CG PHE A 13 3.885 1.016 -2.764 1.00 0.14 C ATOM 215 CD1 PHE A 13 3.458 1.570 -3.957 1.00 0.19 C ATOM 216 CD2 PHE A 13 3.162 -0.026 -2.215 1.00 0.16 C ATOM 217 CE1 PHE A 13 2.329 1.093 -4.588 1.00 0.22 C ATOM 218 CE2 PHE A 13 2.033 -0.508 -2.840 1.00 0.20 C ATOM 219 CZ PHE A 13 1.616 0.053 -4.029 1.00 0.21 C ATOM 0 H PHE A 13 6.208 -0.910 -1.510 1.00 0.10 H new ATOM 0 HA PHE A 13 6.550 1.129 -3.634 1.00 0.10 H new ATOM 0 HB2 PHE A 13 5.024 1.357 -1.007 1.00 0.12 H new ATOM 0 HB3 PHE A 13 5.183 2.606 -2.227 1.00 0.12 H new ATOM 0 HD1 PHE A 13 4.014 2.384 -4.398 1.00 0.19 H new ATOM 0 HD2 PHE A 13 3.486 -0.468 -1.284 1.00 0.16 H new ATOM 0 HE1 PHE A 13 2.003 1.533 -5.519 1.00 0.22 H new ATOM 0 HE2 PHE A 13 1.476 -1.322 -2.400 1.00 0.20 H new ATOM 0 HZ PHE A 13 0.731 -0.322 -4.522 1.00 0.21 H new ATOM 229 N THR A 14 8.156 2.493 -2.224 1.00 0.15 N ATOM 230 CA THR A 14 9.265 3.120 -1.524 1.00 0.17 C ATOM 231 C THR A 14 8.743 4.157 -0.532 1.00 0.13 C ATOM 232 O THR A 14 9.462 4.599 0.365 1.00 0.24 O ATOM 233 CB THR A 14 10.224 3.801 -2.521 1.00 0.28 C ATOM 234 OG1 THR A 14 10.431 2.942 -3.652 1.00 0.85 O ATOM 235 CG2 THR A 14 11.568 4.109 -1.869 1.00 0.95 C ATOM 0 H THR A 14 7.865 2.980 -3.071 1.00 0.15 H new ATOM 0 HA THR A 14 9.809 2.344 -0.985 1.00 0.17 H new ATOM 0 HB THR A 14 9.772 4.740 -2.841 1.00 0.28 H new ATOM 0 HG1 THR A 14 11.039 3.376 -4.286 1.00 0.85 H new ATOM 0 HG21 THR A 14 12.224 4.589 -2.596 1.00 0.95 H new ATOM 0 HG22 THR A 14 11.416 4.777 -1.021 1.00 0.95 H new ATOM 0 HG23 THR A 14 12.026 3.182 -1.524 1.00 0.95 H new ATOM 243 N ARG A 15 7.479 4.529 -0.688 1.00 0.13 N ATOM 244 CA ARG A 15 6.871 5.546 0.160 1.00 0.18 C ATOM 245 C ARG A 15 5.678 4.983 0.929 1.00 0.14 C ATOM 246 O ARG A 15 4.791 4.334 0.363 1.00 0.13 O ATOM 247 CB ARG A 15 6.436 6.746 -0.680 1.00 0.31 C ATOM 248 CG ARG A 15 7.589 7.614 -1.159 1.00 0.38 C ATOM 249 CD ARG A 15 7.120 8.692 -2.124 1.00 0.91 C ATOM 250 NE ARG A 15 5.974 9.451 -1.617 1.00 1.61 N ATOM 251 CZ ARG A 15 5.573 10.619 -2.120 1.00 2.07 C ATOM 252 NH1 ARG A 15 6.244 11.183 -3.118 1.00 1.87 N1+ ATOM 253 NH2 ARG A 15 4.493 11.212 -1.631 1.00 3.12 N ATOM 0 H ARG A 15 6.854 4.141 -1.395 1.00 0.13 H new ATOM 0 HA ARG A 15 7.619 5.870 0.884 1.00 0.18 H new ATOM 0 HB2 ARG A 15 5.880 6.388 -1.546 1.00 0.31 H new ATOM 0 HB3 ARG A 15 5.752 7.359 -0.093 1.00 0.31 H new ATOM 0 HG2 ARG A 15 8.074 8.080 -0.301 1.00 0.38 H new ATOM 0 HG3 ARG A 15 8.336 6.989 -1.647 1.00 0.38 H new ATOM 0 HD2 ARG A 15 7.944 9.377 -2.324 1.00 0.91 H new ATOM 0 HD3 ARG A 15 6.852 8.230 -3.074 1.00 0.91 H new ATOM 0 HE ARG A 15 5.451 9.063 -0.832 1.00 1.61 H new ATOM 0 HH11 ARG A 15 7.069 10.723 -3.502 1.00 1.87 H new ATOM 0 HH12 ARG A 15 5.934 12.077 -3.500 1.00 1.87 H new ATOM 0 HH21 ARG A 15 3.971 10.775 -0.872 1.00 3.12 H new ATOM 0 HH22 ARG A 15 4.184 12.105 -2.014 1.00 3.12 H new ATOM 267 N SER A 16 5.673 5.253 2.229 1.00 0.15 N ATOM 268 CA SER A 16 4.644 4.761 3.131 1.00 0.14 C ATOM 269 C SER A 16 3.284 5.358 2.805 1.00 0.12 C ATOM 270 O SER A 16 2.256 4.694 2.940 1.00 0.15 O ATOM 271 CB SER A 16 5.039 5.106 4.563 1.00 0.22 C ATOM 272 OG SER A 16 5.611 6.401 4.621 1.00 1.22 O ATOM 0 H SER A 16 6.386 5.821 2.687 1.00 0.15 H new ATOM 0 HA SER A 16 4.562 3.680 3.013 1.00 0.14 H new ATOM 0 HB2 SER A 16 4.163 5.060 5.210 1.00 0.22 H new ATOM 0 HB3 SER A 16 5.751 4.370 4.938 1.00 0.22 H new ATOM 0 HG SER A 16 5.858 6.609 5.546 1.00 1.22 H new ATOM 278 N ASP A 17 3.289 6.611 2.369 1.00 0.14 N ATOM 279 CA ASP A 17 2.058 7.301 2.010 1.00 0.19 C ATOM 280 C ASP A 17 1.486 6.724 0.724 1.00 0.16 C ATOM 281 O ASP A 17 0.272 6.694 0.534 1.00 0.18 O ATOM 282 CB ASP A 17 2.299 8.809 1.860 1.00 0.28 C ATOM 283 CG ASP A 17 3.079 9.177 0.611 1.00 1.40 C ATOM 284 OD1 ASP A 17 2.510 9.866 -0.266 1.00 2.04 O ATOM 285 OD2 ASP A 17 4.264 8.790 0.503 1.00 2.15 O1- ATOM 0 H ASP A 17 4.134 7.171 2.255 1.00 0.14 H new ATOM 0 HA ASP A 17 1.336 7.152 2.813 1.00 0.19 H new ATOM 0 HB2 ASP A 17 1.338 9.322 1.843 1.00 0.28 H new ATOM 0 HB3 ASP A 17 2.838 9.171 2.735 1.00 0.28 H new ATOM 290 N GLU A 18 2.363 6.244 -0.146 1.00 0.15 N ATOM 291 CA GLU A 18 1.934 5.612 -1.383 1.00 0.16 C ATOM 292 C GLU A 18 1.363 4.233 -1.101 1.00 0.11 C ATOM 293 O GLU A 18 0.397 3.816 -1.741 1.00 0.13 O ATOM 294 CB GLU A 18 3.080 5.518 -2.388 1.00 0.25 C ATOM 295 CG GLU A 18 3.583 6.872 -2.848 1.00 0.40 C ATOM 296 CD GLU A 18 4.499 6.771 -4.046 1.00 1.31 C ATOM 297 OE1 GLU A 18 5.672 6.391 -3.873 1.00 2.28 O ATOM 298 OE2 GLU A 18 4.048 7.069 -5.172 1.00 1.61 O1- ATOM 0 H GLU A 18 3.374 6.281 -0.018 1.00 0.15 H new ATOM 0 HA GLU A 18 1.155 6.234 -1.823 1.00 0.16 H new ATOM 0 HB2 GLU A 18 3.905 4.965 -1.938 1.00 0.25 H new ATOM 0 HB3 GLU A 18 2.748 4.947 -3.255 1.00 0.25 H new ATOM 0 HG2 GLU A 18 2.733 7.507 -3.097 1.00 0.40 H new ATOM 0 HG3 GLU A 18 4.114 7.357 -2.029 1.00 0.40 H new ATOM 305 N LEU A 19 1.957 3.527 -0.143 1.00 0.11 N ATOM 306 CA LEU A 19 1.395 2.264 0.317 1.00 0.12 C ATOM 307 C LEU A 19 0.032 2.507 0.949 1.00 0.12 C ATOM 308 O LEU A 19 -0.909 1.762 0.708 1.00 0.14 O ATOM 309 CB LEU A 19 2.318 1.574 1.323 1.00 0.14 C ATOM 310 CG LEU A 19 1.735 0.311 1.971 1.00 0.15 C ATOM 311 CD1 LEU A 19 1.510 -0.776 0.930 1.00 0.17 C ATOM 312 CD2 LEU A 19 2.640 -0.198 3.081 1.00 0.17 C ATOM 0 H LEU A 19 2.819 3.806 0.325 1.00 0.11 H new ATOM 0 HA LEU A 19 1.288 1.608 -0.547 1.00 0.12 H new ATOM 0 HB2 LEU A 19 3.248 1.311 0.820 1.00 0.14 H new ATOM 0 HB3 LEU A 19 2.571 2.285 2.109 1.00 0.14 H new ATOM 0 HG LEU A 19 0.772 0.574 2.409 1.00 0.15 H new ATOM 0 HD11 LEU A 19 1.096 -1.662 1.412 1.00 0.17 H new ATOM 0 HD12 LEU A 19 0.813 -0.416 0.173 1.00 0.17 H new ATOM 0 HD13 LEU A 19 2.459 -1.030 0.458 1.00 0.17 H new ATOM 0 HD21 LEU A 19 2.204 -1.094 3.524 1.00 0.17 H new ATOM 0 HD22 LEU A 19 3.621 -0.437 2.670 1.00 0.17 H new ATOM 0 HD23 LEU A 19 2.745 0.571 3.846 1.00 0.17 H new ATOM 324 N GLN A 20 -0.060 3.559 1.752 1.00 0.15 N ATOM 325 CA GLN A 20 -1.321 3.958 2.368 1.00 0.19 C ATOM 326 C GLN A 20 -2.389 4.210 1.305 1.00 0.15 C ATOM 327 O GLN A 20 -3.495 3.660 1.372 1.00 0.16 O ATOM 328 CB GLN A 20 -1.112 5.213 3.218 1.00 0.27 C ATOM 329 CG GLN A 20 -2.399 5.825 3.740 1.00 1.15 C ATOM 330 CD GLN A 20 -2.157 7.080 4.549 1.00 1.67 C ATOM 331 OE1 GLN A 20 -2.113 8.188 4.007 1.00 2.11 O ATOM 332 NE2 GLN A 20 -2.002 6.919 5.851 1.00 2.50 N ATOM 0 H GLN A 20 0.730 4.157 1.994 1.00 0.15 H new ATOM 0 HA GLN A 20 -1.665 3.147 3.009 1.00 0.19 H new ATOM 0 HB2 GLN A 20 -0.471 4.964 4.064 1.00 0.27 H new ATOM 0 HB3 GLN A 20 -0.582 5.958 2.624 1.00 0.27 H new ATOM 0 HG2 GLN A 20 -3.053 6.059 2.900 1.00 1.15 H new ATOM 0 HG3 GLN A 20 -2.921 5.094 4.357 1.00 1.15 H new ATOM 0 HE21 GLN A 20 -2.046 5.985 6.258 1.00 2.50 H new ATOM 0 HE22 GLN A 20 -1.839 7.729 6.449 1.00 2.50 H new ATOM 341 N ARG A 21 -2.046 5.031 0.316 1.00 0.15 N ATOM 342 CA ARG A 21 -2.959 5.326 -0.782 1.00 0.19 C ATOM 343 C ARG A 21 -3.360 4.041 -1.485 1.00 0.14 C ATOM 344 O ARG A 21 -4.538 3.812 -1.751 1.00 0.16 O ATOM 345 CB ARG A 21 -2.319 6.292 -1.784 1.00 0.28 C ATOM 346 CG ARG A 21 -2.083 7.688 -1.230 1.00 0.90 C ATOM 347 CD ARG A 21 -1.448 8.599 -2.270 1.00 0.92 C ATOM 348 NE ARG A 21 -2.289 8.751 -3.455 1.00 1.52 N ATOM 349 CZ ARG A 21 -2.255 9.807 -4.265 1.00 1.91 C ATOM 350 NH1 ARG A 21 -1.433 10.821 -4.018 1.00 1.87 N1+ ATOM 351 NH2 ARG A 21 -3.049 9.848 -5.326 1.00 2.78 N ATOM 0 H ARG A 21 -1.144 5.503 0.253 1.00 0.15 H new ATOM 0 HA ARG A 21 -3.848 5.802 -0.367 1.00 0.19 H new ATOM 0 HB2 ARG A 21 -1.367 5.878 -2.116 1.00 0.28 H new ATOM 0 HB3 ARG A 21 -2.959 6.364 -2.663 1.00 0.28 H new ATOM 0 HG2 ARG A 21 -3.030 8.115 -0.900 1.00 0.90 H new ATOM 0 HG3 ARG A 21 -1.438 7.629 -0.354 1.00 0.90 H new ATOM 0 HD2 ARG A 21 -1.264 9.579 -1.829 1.00 0.92 H new ATOM 0 HD3 ARG A 21 -0.479 8.194 -2.563 1.00 0.92 H new ATOM 0 HE ARG A 21 -2.944 8.001 -3.676 1.00 1.52 H new ATOM 0 HH11 ARG A 21 -0.821 10.794 -3.202 1.00 1.87 H new ATOM 0 HH12 ARG A 21 -1.414 11.626 -4.644 1.00 1.87 H new ATOM 0 HH21 ARG A 21 -3.683 9.072 -5.519 1.00 2.78 H new ATOM 0 HH22 ARG A 21 -3.026 10.655 -5.949 1.00 2.78 H new ATOM 365 N HIS A 22 -2.380 3.189 -1.754 1.00 0.11 N ATOM 366 CA HIS A 22 -2.638 1.902 -2.370 1.00 0.09 C ATOM 367 C HIS A 22 -3.631 1.096 -1.530 1.00 0.11 C ATOM 368 O HIS A 22 -4.598 0.537 -2.054 1.00 0.15 O ATOM 369 CB HIS A 22 -1.326 1.126 -2.546 1.00 0.11 C ATOM 370 CG HIS A 22 -1.534 -0.292 -2.959 1.00 0.11 C ATOM 371 ND1 HIS A 22 -1.560 -0.731 -4.277 1.00 0.18 N ATOM 372 CD2 HIS A 22 -1.805 -1.375 -2.193 1.00 0.11 C ATOM 373 CE1 HIS A 22 -1.861 -2.039 -4.263 1.00 0.21 C ATOM 374 NE2 HIS A 22 -2.014 -2.441 -3.028 1.00 0.15 N ATOM 0 H HIS A 22 -1.397 3.370 -1.553 1.00 0.11 H new ATOM 0 HA HIS A 22 -3.078 2.068 -3.354 1.00 0.09 H new ATOM 0 HB2 HIS A 22 -0.711 1.629 -3.292 1.00 0.11 H new ATOM 0 HB3 HIS A 22 -0.770 1.147 -1.609 1.00 0.11 H new ATOM 0 HD1 HIS A 22 -1.383 -0.162 -5.105 1.00 0.18 H new ATOM 0 HD2 HIS A 22 -1.849 -1.395 -1.114 1.00 0.11 H new ATOM 0 HE1 HIS A 22 -1.961 -2.664 -5.138 1.00 0.21 H new ATOM 382 N LYS A 23 -3.390 1.057 -0.225 1.00 0.13 N ATOM 383 CA LYS A 23 -4.240 0.322 0.703 1.00 0.18 C ATOM 384 C LYS A 23 -5.657 0.872 0.707 1.00 0.17 C ATOM 385 O LYS A 23 -6.602 0.149 1.018 1.00 0.21 O ATOM 386 CB LYS A 23 -3.666 0.377 2.117 1.00 0.26 C ATOM 387 CG LYS A 23 -2.404 -0.447 2.316 1.00 0.57 C ATOM 388 CD LYS A 23 -2.683 -1.937 2.232 1.00 0.99 C ATOM 389 CE LYS A 23 -1.477 -2.752 2.665 1.00 1.50 C ATOM 390 NZ LYS A 23 -1.745 -4.211 2.596 1.00 1.93 N1+ ATOM 0 H LYS A 23 -2.603 1.532 0.218 1.00 0.13 H new ATOM 0 HA LYS A 23 -4.271 -0.715 0.368 1.00 0.18 H new ATOM 0 HB2 LYS A 23 -3.450 1.416 2.368 1.00 0.26 H new ATOM 0 HB3 LYS A 23 -4.426 0.031 2.818 1.00 0.26 H new ATOM 0 HG2 LYS A 23 -1.668 -0.172 1.561 1.00 0.57 H new ATOM 0 HG3 LYS A 23 -1.967 -0.213 3.287 1.00 0.57 H new ATOM 0 HD2 LYS A 23 -3.537 -2.185 2.863 1.00 0.99 H new ATOM 0 HD3 LYS A 23 -2.954 -2.201 1.210 1.00 0.99 H new ATOM 0 HE2 LYS A 23 -0.626 -2.508 2.029 1.00 1.50 H new ATOM 0 HE3 LYS A 23 -1.202 -2.481 3.684 1.00 1.50 H new ATOM 0 HZ1 LYS A 23 -1.097 -4.714 3.235 1.00 1.93 H new ATOM 0 HZ2 LYS A 23 -2.727 -4.397 2.882 1.00 1.93 H new ATOM 0 HZ3 LYS A 23 -1.599 -4.545 1.622 1.00 1.93 H new ATOM 404 N ARG A 24 -5.800 2.145 0.349 1.00 0.17 N ATOM 405 CA ARG A 24 -7.112 2.777 0.269 1.00 0.23 C ATOM 406 C ARG A 24 -7.997 2.067 -0.758 1.00 0.22 C ATOM 407 O ARG A 24 -9.224 2.133 -0.686 1.00 0.33 O ATOM 408 CB ARG A 24 -6.947 4.259 -0.080 1.00 0.34 C ATOM 409 CG ARG A 24 -8.251 5.020 -0.242 1.00 0.92 C ATOM 410 CD ARG A 24 -7.984 6.487 -0.528 1.00 0.92 C ATOM 411 NE ARG A 24 -9.205 7.236 -0.816 1.00 1.57 N ATOM 412 CZ ARG A 24 -9.316 8.555 -0.666 1.00 1.89 C ATOM 413 NH1 ARG A 24 -8.291 9.267 -0.213 1.00 1.57 N1+ ATOM 414 NH2 ARG A 24 -10.455 9.157 -0.972 1.00 2.84 N ATOM 0 H ARG A 24 -5.022 2.759 0.110 1.00 0.17 H new ATOM 0 HA ARG A 24 -7.605 2.696 1.238 1.00 0.23 H new ATOM 0 HB2 ARG A 24 -6.356 4.739 0.700 1.00 0.34 H new ATOM 0 HB3 ARG A 24 -6.377 4.339 -1.006 1.00 0.34 H new ATOM 0 HG2 ARG A 24 -8.833 4.586 -1.055 1.00 0.92 H new ATOM 0 HG3 ARG A 24 -8.849 4.924 0.664 1.00 0.92 H new ATOM 0 HD2 ARG A 24 -7.482 6.935 0.330 1.00 0.92 H new ATOM 0 HD3 ARG A 24 -7.303 6.570 -1.375 1.00 0.92 H new ATOM 0 HE ARG A 24 -10.018 6.720 -1.151 1.00 1.57 H new ATOM 0 HH11 ARG A 24 -7.413 8.804 0.022 1.00 1.57 H new ATOM 0 HH12 ARG A 24 -8.382 10.277 -0.100 1.00 1.57 H new ATOM 0 HH21 ARG A 24 -11.243 8.611 -1.321 1.00 2.84 H new ATOM 0 HH22 ARG A 24 -10.545 10.167 -0.859 1.00 2.84 H new ATOM 428 N THR A 25 -7.368 1.366 -1.696 1.00 0.21 N ATOM 429 CA THR A 25 -8.103 0.628 -2.712 1.00 0.27 C ATOM 430 C THR A 25 -8.617 -0.701 -2.153 1.00 0.26 C ATOM 431 O THR A 25 -9.539 -1.305 -2.705 1.00 0.34 O ATOM 432 CB THR A 25 -7.224 0.349 -3.944 1.00 0.37 C ATOM 433 OG1 THR A 25 -6.214 1.359 -4.062 1.00 1.28 O ATOM 434 CG2 THR A 25 -8.063 0.322 -5.211 1.00 1.04 C ATOM 0 H THR A 25 -6.353 1.295 -1.772 1.00 0.21 H new ATOM 0 HA THR A 25 -8.948 1.247 -3.012 1.00 0.27 H new ATOM 0 HB THR A 25 -6.754 -0.626 -3.814 1.00 0.37 H new ATOM 0 HG1 THR A 25 -5.476 1.157 -3.449 1.00 1.28 H new ATOM 0 HG21 THR A 25 -7.420 0.123 -6.069 1.00 1.04 H new ATOM 0 HG22 THR A 25 -8.816 -0.462 -5.132 1.00 1.04 H new ATOM 0 HG23 THR A 25 -8.555 1.286 -5.342 1.00 1.04 H new ATOM 442 N HIS A 26 -8.012 -1.156 -1.060 1.00 0.22 N ATOM 443 CA HIS A 26 -8.444 -2.385 -0.405 1.00 0.25 C ATOM 444 C HIS A 26 -9.453 -2.065 0.691 1.00 0.32 C ATOM 445 O HIS A 26 -10.481 -2.728 0.821 1.00 0.40 O ATOM 446 CB HIS A 26 -7.262 -3.144 0.213 1.00 0.27 C ATOM 447 CG HIS A 26 -6.264 -3.696 -0.762 1.00 0.23 C ATOM 448 ND1 HIS A 26 -6.548 -4.666 -1.721 1.00 0.26 N ATOM 449 CD2 HIS A 26 -4.936 -3.438 -0.874 1.00 0.20 C ATOM 450 CE1 HIS A 26 -5.400 -4.963 -2.363 1.00 0.26 C ATOM 451 NE2 HIS A 26 -4.424 -4.240 -1.874 1.00 0.21 N ATOM 0 H HIS A 26 -7.222 -0.693 -0.610 1.00 0.22 H new ATOM 0 HA HIS A 26 -8.901 -3.017 -1.166 1.00 0.25 H new ATOM 0 HB2 HIS A 26 -6.742 -2.474 0.898 1.00 0.27 H new ATOM 0 HB3 HIS A 26 -7.654 -3.968 0.809 1.00 0.27 H new ATOM 0 HD1 HIS A 26 -7.463 -5.079 -1.905 1.00 0.26 H new ATOM 0 HD2 HIS A 26 -4.377 -2.728 -0.283 1.00 0.20 H new ATOM 0 HE1 HIS A 26 -5.301 -5.686 -3.159 1.00 0.26 H new