USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 155 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 4 CYS SG : rot -160:sc= -1.27! USER MOD Set 1.2: A 9 CYS SG : rot -163:sc= -0.383 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -0.671 X(o=-1,f=-1.5) USER MOD Set 1.4: A 23 LYS NZ :NH3+ 176:sc= 1.49 (180deg=0.854) USER MOD Set 1.5: A 26 HIS : no HE2:sc= -0.184 K(o=-1,f=-1.6) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0.00579 USER MOD Single : A 20 GLN :FLIP amide:sc= -0.157 F(o=-3.1!,f=-0.16) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -11.842 0.780 3.518 1.00 0.94 N ATOM 2 CA PRO A 1 -10.747 0.330 2.630 1.00 0.45 C ATOM 3 C PRO A 1 -9.398 0.539 3.301 1.00 0.37 C ATOM 4 O PRO A 1 -9.279 1.317 4.250 1.00 0.55 O ATOM 5 CB PRO A 1 -10.819 1.111 1.333 1.00 1.13 C ATOM 6 CG PRO A 1 -12.230 1.569 1.297 1.00 1.31 C ATOM 7 CD PRO A 1 -12.658 1.741 2.740 1.00 1.20 C ATOM 0 H2 PRO A 1 -11.468 1.221 4.358 1.00 0.94 H new ATOM 0 H3 PRO A 1 -12.409 -0.011 3.823 1.00 0.94 H new ATOM 0 HA PRO A 1 -10.858 -0.735 2.424 1.00 0.45 H new ATOM 0 HB2 PRO A 1 -10.122 1.949 1.327 1.00 1.13 H new ATOM 0 HB3 PRO A 1 -10.575 0.488 0.473 1.00 1.13 H new ATOM 0 HG2 PRO A 1 -12.320 2.508 0.750 1.00 1.31 H new ATOM 0 HG3 PRO A 1 -12.862 0.841 0.788 1.00 1.31 H new ATOM 0 HD2 PRO A 1 -12.489 2.763 3.079 1.00 1.20 H new ATOM 0 HD3 PRO A 1 -13.722 1.538 2.860 1.00 1.20 H new ATOM 17 N PHE A 2 -8.385 -0.155 2.806 1.00 0.25 N ATOM 18 CA PHE A 2 -7.048 -0.061 3.366 1.00 0.26 C ATOM 19 C PHE A 2 -6.315 1.118 2.746 1.00 0.26 C ATOM 20 O PHE A 2 -6.440 1.361 1.548 1.00 0.37 O ATOM 21 CB PHE A 2 -6.272 -1.354 3.111 1.00 0.34 C ATOM 22 CG PHE A 2 -6.864 -2.550 3.798 1.00 0.32 C ATOM 23 CD1 PHE A 2 -7.763 -3.364 3.134 1.00 0.31 C ATOM 24 CD2 PHE A 2 -6.525 -2.859 5.104 1.00 0.39 C ATOM 25 CE1 PHE A 2 -8.313 -4.466 3.759 1.00 0.32 C ATOM 26 CE2 PHE A 2 -7.070 -3.958 5.735 1.00 0.41 C ATOM 27 CZ PHE A 2 -7.952 -4.761 5.075 1.00 0.35 C ATOM 0 H PHE A 2 -8.465 -0.792 2.014 1.00 0.25 H new ATOM 0 HA PHE A 2 -7.125 0.090 4.443 1.00 0.26 H new ATOM 0 HB2 PHE A 2 -6.236 -1.542 2.038 1.00 0.34 H new ATOM 0 HB3 PHE A 2 -5.243 -1.224 3.447 1.00 0.34 H new ATOM 0 HD1 PHE A 2 -8.038 -3.135 2.115 1.00 0.31 H new ATOM 0 HD2 PHE A 2 -5.825 -2.232 5.636 1.00 0.39 H new ATOM 0 HE1 PHE A 2 -9.017 -5.095 3.234 1.00 0.32 H new ATOM 0 HE2 PHE A 2 -6.797 -4.183 6.755 1.00 0.41 H new ATOM 0 HZ PHE A 2 -8.371 -5.625 5.570 1.00 0.35 H new ATOM 59 N CYS A 4 -2.708 3.559 2.039 1.00 0.22 N ATOM 60 CA CYS A 4 -1.265 3.661 2.027 1.00 0.30 C ATOM 61 C CYS A 4 -0.823 4.649 3.101 1.00 0.67 C ATOM 62 O CYS A 4 -0.064 4.288 4.000 1.00 1.71 O ATOM 63 CB CYS A 4 -0.761 4.099 0.647 1.00 0.29 C ATOM 64 SG CYS A 4 1.020 4.394 0.606 1.00 0.40 S ATOM 0 HA CYS A 4 -0.835 2.682 2.240 1.00 0.30 H new ATOM 0 HB2 CYS A 4 -1.014 3.333 -0.086 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -1.281 5.009 0.349 1.00 0.29 H new ATOM 0 HG CYS A 4 1.312 5.148 -0.412 1.00 0.40 H new ATOM 69 N THR A 5 -1.314 5.879 3.012 1.00 0.40 N ATOM 70 CA THR A 5 -1.002 6.911 3.995 1.00 0.47 C ATOM 71 C THR A 5 0.515 7.109 4.117 1.00 0.41 C ATOM 72 O THR A 5 1.062 7.253 5.214 1.00 0.54 O ATOM 73 CB THR A 5 -1.603 6.558 5.372 1.00 0.82 C ATOM 74 OG1 THR A 5 -2.890 5.947 5.194 1.00 1.39 O ATOM 75 CG2 THR A 5 -1.757 7.800 6.239 1.00 1.47 C ATOM 0 H THR A 5 -1.934 6.188 2.264 1.00 0.40 H new ATOM 0 HA THR A 5 -1.447 7.844 3.650 1.00 0.47 H new ATOM 0 HB THR A 5 -0.924 5.867 5.871 1.00 0.82 H new ATOM 0 HG1 THR A 5 -3.269 5.722 6.069 1.00 1.39 H new ATOM 0 HG21 THR A 5 -2.183 7.520 7.203 1.00 1.47 H new ATOM 0 HG22 THR A 5 -0.781 8.260 6.393 1.00 1.47 H new ATOM 0 HG23 THR A 5 -2.418 8.510 5.743 1.00 1.47 H new ATOM 83 N TRP A 6 1.189 7.067 2.978 1.00 0.37 N ATOM 84 CA TRP A 6 2.608 7.365 2.909 1.00 0.47 C ATOM 85 C TRP A 6 2.760 8.855 2.640 1.00 0.61 C ATOM 86 O TRP A 6 1.798 9.499 2.219 1.00 0.63 O ATOM 87 CB TRP A 6 3.255 6.531 1.793 1.00 0.47 C ATOM 88 CG TRP A 6 4.757 6.527 1.784 1.00 0.60 C ATOM 89 CD1 TRP A 6 5.577 7.479 1.254 1.00 0.73 C ATOM 90 CD2 TRP A 6 5.614 5.499 2.293 1.00 0.67 C ATOM 91 NE1 TRP A 6 6.890 7.121 1.432 1.00 0.85 N ATOM 92 CE2 TRP A 6 6.940 5.908 2.060 1.00 0.82 C ATOM 93 CE3 TRP A 6 5.392 4.277 2.930 1.00 0.68 C ATOM 94 CZ2 TRP A 6 8.036 5.136 2.441 1.00 0.94 C ATOM 95 CZ3 TRP A 6 6.480 3.513 3.306 1.00 0.82 C ATOM 96 CH2 TRP A 6 7.786 3.945 3.061 1.00 0.94 C ATOM 0 H TRP A 6 0.769 6.826 2.080 1.00 0.37 H new ATOM 0 HA TRP A 6 3.107 7.113 3.845 1.00 0.47 H new ATOM 0 HB2 TRP A 6 2.906 5.502 1.882 1.00 0.47 H new ATOM 0 HB3 TRP A 6 2.903 6.905 0.832 1.00 0.47 H new ATOM 0 HD1 TRP A 6 5.242 8.382 0.766 1.00 0.73 H new ATOM 0 HE1 TRP A 6 7.698 7.672 1.142 1.00 0.85 H new ATOM 0 HE3 TRP A 6 4.387 3.934 3.126 1.00 0.68 H new ATOM 0 HZ2 TRP A 6 9.046 5.468 2.253 1.00 0.94 H new ATOM 0 HZ3 TRP A 6 6.318 2.565 3.798 1.00 0.82 H new ATOM 0 HH2 TRP A 6 8.615 3.324 3.368 1.00 0.94 H new ATOM 120 N GLY A 8 2.766 11.902 1.030 1.00 0.95 N ATOM 121 CA GLY A 8 2.374 12.344 -0.297 1.00 0.93 C ATOM 122 C GLY A 8 1.653 11.274 -1.097 1.00 0.76 C ATOM 123 O GLY A 8 1.486 11.407 -2.310 1.00 0.83 O ATOM 0 HA2 GLY A 8 1.728 13.217 -0.206 1.00 0.93 H new ATOM 0 HA3 GLY A 8 3.262 12.661 -0.844 1.00 0.93 H new ATOM 127 N CYS A 9 1.217 10.217 -0.427 1.00 0.61 N ATOM 128 CA CYS A 9 0.572 9.106 -1.104 1.00 0.55 C ATOM 129 C CYS A 9 -0.560 8.520 -0.257 1.00 0.92 C ATOM 130 O CYS A 9 -0.345 7.599 0.536 1.00 1.94 O ATOM 131 CB CYS A 9 1.614 8.036 -1.414 1.00 0.42 C ATOM 132 SG CYS A 9 1.007 6.667 -2.418 1.00 0.36 S ATOM 0 H CYS A 9 1.299 10.107 0.584 1.00 0.61 H new ATOM 0 HA CYS A 9 0.131 9.469 -2.032 1.00 0.55 H new ATOM 0 HB2 CYS A 9 2.453 8.503 -1.929 1.00 0.42 H new ATOM 0 HB3 CYS A 9 1.998 7.638 -0.475 1.00 0.42 H new ATOM 0 HG CYS A 9 1.825 5.661 -2.321 1.00 0.36 H new ATOM 137 N GLY A 10 -1.765 9.049 -0.434 1.00 0.51 N ATOM 138 CA GLY A 10 -2.916 8.563 0.311 1.00 0.65 C ATOM 139 C GLY A 10 -3.757 7.599 -0.504 1.00 0.58 C ATOM 140 O GLY A 10 -4.985 7.686 -0.511 1.00 0.90 O ATOM 0 H GLY A 10 -1.968 9.809 -1.083 1.00 0.51 H new ATOM 0 HA2 GLY A 10 -2.576 8.067 1.220 1.00 0.65 H new ATOM 0 HA3 GLY A 10 -3.531 9.408 0.620 1.00 0.65 H new ATOM 144 N LYS A 11 -3.086 6.686 -1.196 1.00 0.37 N ATOM 145 CA LYS A 11 -3.746 5.698 -2.048 1.00 0.28 C ATOM 146 C LYS A 11 -4.624 4.748 -1.231 1.00 0.22 C ATOM 147 O LYS A 11 -4.301 4.435 -0.085 1.00 0.28 O ATOM 148 CB LYS A 11 -2.688 4.891 -2.807 1.00 0.36 C ATOM 149 CG LYS A 11 -1.877 5.705 -3.800 1.00 0.42 C ATOM 150 CD LYS A 11 -2.665 6.001 -5.061 1.00 0.67 C ATOM 151 CE LYS A 11 -1.829 6.777 -6.063 1.00 1.05 C ATOM 152 NZ LYS A 11 -2.508 6.890 -7.379 1.00 1.40 N1+ ATOM 0 H LYS A 11 -2.069 6.608 -1.184 1.00 0.37 H new ATOM 0 HA LYS A 11 -4.388 6.231 -2.750 1.00 0.28 H new ATOM 0 HB2 LYS A 11 -2.008 4.436 -2.086 1.00 0.36 H new ATOM 0 HB3 LYS A 11 -3.181 4.077 -3.338 1.00 0.36 H new ATOM 0 HG2 LYS A 11 -1.568 6.642 -3.336 1.00 0.42 H new ATOM 0 HG3 LYS A 11 -0.968 5.162 -4.058 1.00 0.42 H new ATOM 0 HD2 LYS A 11 -3.001 5.067 -5.510 1.00 0.67 H new ATOM 0 HD3 LYS A 11 -3.558 6.573 -4.809 1.00 0.67 H new ATOM 0 HE2 LYS A 11 -1.626 7.774 -5.672 1.00 1.05 H new ATOM 0 HE3 LYS A 11 -0.866 6.283 -6.192 1.00 1.05 H new ATOM 0 HZ1 LYS A 11 -1.906 7.426 -8.036 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -2.679 5.939 -7.764 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -3.416 7.384 -7.260 1.00 1.40 H new ATOM 193 N PHE A 13 -6.834 0.898 -1.137 1.00 0.13 N ATOM 194 CA PHE A 13 -6.905 -0.430 -1.728 1.00 0.12 C ATOM 195 C PHE A 13 -7.921 -1.294 -0.996 1.00 0.16 C ATOM 196 O PHE A 13 -8.343 -0.975 0.118 1.00 0.32 O ATOM 197 CB PHE A 13 -5.525 -1.088 -1.690 1.00 0.18 C ATOM 198 CG PHE A 13 -4.508 -0.341 -2.500 1.00 0.23 C ATOM 199 CD1 PHE A 13 -4.273 -0.689 -3.818 1.00 0.27 C ATOM 200 CD2 PHE A 13 -3.775 0.690 -1.939 1.00 0.28 C ATOM 201 CE1 PHE A 13 -3.324 -0.026 -4.563 1.00 0.33 C ATOM 202 CE2 PHE A 13 -2.826 1.361 -2.682 1.00 0.35 C ATOM 203 CZ PHE A 13 -2.660 1.079 -3.999 1.00 0.36 C ATOM 0 HA PHE A 13 -7.227 -0.333 -2.765 1.00 0.12 H new ATOM 0 HB2 PHE A 13 -5.185 -1.152 -0.656 1.00 0.18 H new ATOM 0 HB3 PHE A 13 -5.603 -2.109 -2.063 1.00 0.18 H new ATOM 0 HD1 PHE A 13 -4.841 -1.490 -4.268 1.00 0.27 H new ATOM 0 HD2 PHE A 13 -3.947 0.972 -0.911 1.00 0.28 H new ATOM 0 HE1 PHE A 13 -3.092 -0.350 -5.567 1.00 0.33 H new ATOM 0 HE2 PHE A 13 -2.212 2.115 -2.213 1.00 0.35 H new ATOM 0 HZ PHE A 13 -2.022 1.699 -4.611 1.00 0.36 H new ATOM 213 N THR A 14 -8.305 -2.389 -1.633 1.00 0.20 N ATOM 214 CA THR A 14 -9.349 -3.259 -1.113 1.00 0.26 C ATOM 215 C THR A 14 -8.784 -4.321 -0.169 1.00 0.18 C ATOM 216 O THR A 14 -9.449 -4.732 0.780 1.00 0.32 O ATOM 217 CB THR A 14 -10.112 -3.936 -2.272 1.00 0.46 C ATOM 218 OG1 THR A 14 -10.529 -2.937 -3.217 1.00 1.31 O ATOM 219 CG2 THR A 14 -11.332 -4.693 -1.764 1.00 0.93 C ATOM 0 H THR A 14 -7.905 -2.699 -2.519 1.00 0.20 H new ATOM 0 HA THR A 14 -10.038 -2.637 -0.542 1.00 0.26 H new ATOM 0 HB THR A 14 -9.442 -4.650 -2.751 1.00 0.46 H new ATOM 0 HG1 THR A 14 -11.012 -3.365 -3.954 1.00 1.31 H new ATOM 0 HG21 THR A 14 -11.847 -5.158 -2.604 1.00 0.93 H new ATOM 0 HG22 THR A 14 -11.015 -5.463 -1.061 1.00 0.93 H new ATOM 0 HG23 THR A 14 -12.008 -4.000 -1.263 1.00 0.93 H new ATOM 227 N ARG A 15 -7.561 -4.764 -0.428 1.00 0.16 N ATOM 228 CA ARG A 15 -6.927 -5.769 0.416 1.00 0.16 C ATOM 229 C ARG A 15 -5.633 -5.245 1.015 1.00 0.14 C ATOM 230 O ARG A 15 -4.884 -4.507 0.367 1.00 0.14 O ATOM 231 CB ARG A 15 -6.638 -7.029 -0.386 1.00 0.29 C ATOM 232 CG ARG A 15 -7.881 -7.755 -0.863 1.00 0.31 C ATOM 233 CD ARG A 15 -7.508 -8.984 -1.666 1.00 0.92 C ATOM 234 NE ARG A 15 -8.672 -9.741 -2.109 1.00 1.27 N ATOM 235 CZ ARG A 15 -8.593 -10.866 -2.816 1.00 1.98 C ATOM 236 NH1 ARG A 15 -7.406 -11.354 -3.157 1.00 2.51 N1+ ATOM 237 NH2 ARG A 15 -9.695 -11.501 -3.180 1.00 2.55 N ATOM 0 H ARG A 15 -6.990 -4.446 -1.211 1.00 0.16 H new ATOM 0 HA ARG A 15 -7.617 -6.004 1.226 1.00 0.16 H new ATOM 0 HB2 ARG A 15 -6.029 -6.765 -1.251 1.00 0.29 H new ATOM 0 HB3 ARG A 15 -6.045 -7.709 0.226 1.00 0.29 H new ATOM 0 HG2 ARG A 15 -8.490 -8.045 -0.007 1.00 0.31 H new ATOM 0 HG3 ARG A 15 -8.487 -7.086 -1.473 1.00 0.31 H new ATOM 0 HD2 ARG A 15 -6.924 -8.682 -2.535 1.00 0.92 H new ATOM 0 HD3 ARG A 15 -6.869 -9.628 -1.061 1.00 0.92 H new ATOM 0 HE ARG A 15 -9.598 -9.390 -1.864 1.00 1.27 H new ATOM 0 HH11 ARG A 15 -6.555 -10.867 -2.877 1.00 2.51 H new ATOM 0 HH12 ARG A 15 -7.346 -12.216 -3.699 1.00 2.51 H new ATOM 0 HH21 ARG A 15 -10.608 -11.129 -2.919 1.00 2.55 H new ATOM 0 HH22 ARG A 15 -9.632 -12.363 -3.722 1.00 2.55 H new ATOM 251 N SER A 16 -5.375 -5.658 2.252 1.00 0.15 N ATOM 252 CA SER A 16 -4.195 -5.232 2.990 1.00 0.17 C ATOM 253 C SER A 16 -2.923 -5.751 2.338 1.00 0.15 C ATOM 254 O SER A 16 -1.881 -5.094 2.382 1.00 0.17 O ATOM 255 CB SER A 16 -4.287 -5.711 4.438 1.00 0.24 C ATOM 256 OG SER A 16 -4.606 -7.093 4.501 1.00 1.27 O ATOM 0 H SER A 16 -5.979 -6.297 2.769 1.00 0.15 H new ATOM 0 HA SER A 16 -4.155 -4.143 2.976 1.00 0.17 H new ATOM 0 HB2 SER A 16 -3.339 -5.530 4.945 1.00 0.24 H new ATOM 0 HB3 SER A 16 -5.046 -5.135 4.967 1.00 0.24 H new ATOM 0 HG SER A 16 -4.657 -7.375 5.438 1.00 1.27 H new ATOM 277 N GLU A 18 -2.957 -6.182 -1.864 1.00 0.14 N ATOM 278 CA GLU A 18 -2.825 -5.101 -2.828 1.00 0.21 C ATOM 279 C GLU A 18 -2.109 -3.911 -2.201 1.00 0.15 C ATOM 280 O GLU A 18 -1.260 -3.285 -2.830 1.00 0.18 O ATOM 281 CB GLU A 18 -4.205 -4.660 -3.310 1.00 0.39 C ATOM 282 CG GLU A 18 -5.062 -5.797 -3.838 1.00 0.56 C ATOM 283 CD GLU A 18 -6.464 -5.348 -4.188 1.00 1.75 C ATOM 284 OE1 GLU A 18 -7.080 -4.627 -3.376 1.00 2.68 O ATOM 285 OE2 GLU A 18 -6.957 -5.720 -5.276 1.00 2.01 O1- ATOM 0 HA GLU A 18 -2.240 -5.465 -3.673 1.00 0.21 H new ATOM 0 HB2 GLU A 18 -4.729 -4.174 -2.487 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -4.084 -3.914 -4.095 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -4.589 -6.225 -4.722 1.00 0.56 H new ATOM 0 HG3 GLU A 18 -5.113 -6.588 -3.090 1.00 0.56 H new ATOM 292 N LEU A 19 -2.464 -3.606 -0.959 1.00 0.15 N ATOM 293 CA LEU A 19 -1.876 -2.486 -0.247 1.00 0.17 C ATOM 294 C LEU A 19 -0.382 -2.717 -0.019 1.00 0.16 C ATOM 295 O LEU A 19 0.445 -1.905 -0.428 1.00 0.19 O ATOM 296 CB LEU A 19 -2.627 -2.275 1.079 1.00 0.22 C ATOM 297 CG LEU A 19 -2.208 -1.073 1.940 1.00 0.31 C ATOM 298 CD1 LEU A 19 -0.990 -1.398 2.787 1.00 0.69 C ATOM 299 CD2 LEU A 19 -1.937 0.142 1.072 1.00 0.86 C ATOM 0 H LEU A 19 -3.161 -4.124 -0.424 1.00 0.15 H new ATOM 0 HA LEU A 19 -1.973 -1.581 -0.847 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.689 -2.175 0.854 1.00 0.22 H new ATOM 0 HB3 LEU A 19 -2.512 -3.177 1.680 1.00 0.22 H new ATOM 0 HG LEU A 19 -3.036 -0.844 2.612 1.00 0.31 H new ATOM 0 HD11 LEU A 19 -0.719 -0.527 3.384 1.00 0.69 H new ATOM 0 HD12 LEU A 19 -1.219 -2.234 3.448 1.00 0.69 H new ATOM 0 HD13 LEU A 19 -0.156 -1.666 2.138 1.00 0.69 H new ATOM 0 HD21 LEU A 19 -1.642 0.981 1.702 1.00 0.86 H new ATOM 0 HD22 LEU A 19 -1.135 -0.084 0.370 1.00 0.86 H new ATOM 0 HD23 LEU A 19 -2.840 0.403 0.520 1.00 0.86 H new ATOM 311 N GLN A 20 -0.045 -3.826 0.626 1.00 0.16 N ATOM 312 CA GLN A 20 1.345 -4.129 0.950 1.00 0.21 C ATOM 313 C GLN A 20 2.182 -4.320 -0.314 1.00 0.16 C ATOM 314 O GLN A 20 3.238 -3.703 -0.474 1.00 0.16 O ATOM 315 CB GLN A 20 1.436 -5.378 1.830 1.00 0.30 C ATOM 316 CG GLN A 20 2.840 -5.663 2.344 1.00 0.37 C ATOM 317 CD GLN A 20 3.221 -4.846 3.572 1.00 1.09 C ATOM 318 OE1 GLN A 20 2.626 -3.675 3.741 1.00 1.82 O flip ATOM 319 NE2 GLN A 20 4.037 -5.283 4.381 1.00 1.83 N flip ATOM 0 H GLN A 20 -0.714 -4.531 0.936 1.00 0.16 H new ATOM 0 HA GLN A 20 1.746 -3.278 1.500 1.00 0.21 H new ATOM 0 HB2 GLN A 20 0.764 -5.262 2.680 1.00 0.30 H new ATOM 0 HB3 GLN A 20 1.085 -6.239 1.261 1.00 0.30 H new ATOM 0 HG2 GLN A 20 2.921 -6.723 2.585 1.00 0.37 H new ATOM 0 HG3 GLN A 20 3.557 -5.461 1.548 1.00 0.37 H new ATOM 0 HE21 GLN A 20 4.478 -6.189 4.222 1.00 1.83 H new ATOM 0 HE22 GLN A 20 4.273 -4.740 5.211 1.00 1.83 H new ATOM 355 N HIS A 22 1.343 -2.568 -3.492 1.00 0.15 N ATOM 356 CA HIS A 22 1.598 -1.163 -3.742 1.00 0.15 C ATOM 357 C HIS A 22 2.813 -0.671 -2.957 1.00 0.13 C ATOM 358 O HIS A 22 3.740 -0.114 -3.549 1.00 0.12 O ATOM 359 CB HIS A 22 0.352 -0.341 -3.390 1.00 0.20 C ATOM 360 CG HIS A 22 0.607 1.131 -3.311 1.00 0.16 C ATOM 361 ND1 HIS A 22 0.528 2.003 -4.393 1.00 0.20 N ATOM 362 CD2 HIS A 22 0.996 1.878 -2.250 1.00 0.17 C ATOM 363 CE1 HIS A 22 0.882 3.222 -3.955 1.00 0.21 C ATOM 364 NE2 HIS A 22 1.166 3.169 -2.680 1.00 0.18 N ATOM 0 HA HIS A 22 1.821 -1.034 -4.801 1.00 0.15 H new ATOM 0 HB2 HIS A 22 -0.419 -0.528 -4.137 1.00 0.20 H new ATOM 0 HB3 HIS A 22 -0.041 -0.685 -2.433 1.00 0.20 H new ATOM 0 HD1 HIS A 22 0.252 1.760 -5.344 1.00 0.20 H new ATOM 0 HD2 HIS A 22 1.146 1.520 -1.242 1.00 0.17 H new ATOM 0 HE1 HIS A 22 0.926 4.113 -4.565 1.00 0.21 H new ATOM 372 N LYS A 23 2.799 -0.873 -1.630 1.00 0.18 N ATOM 373 CA LYS A 23 3.888 -0.408 -0.758 1.00 0.19 C ATOM 374 C LYS A 23 5.232 -0.766 -1.356 1.00 0.17 C ATOM 375 O LYS A 23 6.132 0.072 -1.449 1.00 0.18 O ATOM 376 CB LYS A 23 3.773 -1.009 0.644 1.00 0.27 C ATOM 377 CG LYS A 23 2.615 -0.466 1.462 1.00 0.73 C ATOM 378 CD LYS A 23 2.841 0.986 1.839 1.00 0.61 C ATOM 379 CE LYS A 23 1.788 1.470 2.819 1.00 0.85 C ATOM 380 NZ LYS A 23 2.104 2.822 3.348 1.00 1.01 N1+ ATOM 0 H LYS A 23 2.046 -1.355 -1.138 1.00 0.18 H new ATOM 0 HA LYS A 23 3.805 0.676 -0.676 1.00 0.19 H new ATOM 0 HB2 LYS A 23 3.665 -2.090 0.556 1.00 0.27 H new ATOM 0 HB3 LYS A 23 4.702 -0.824 1.183 1.00 0.27 H new ATOM 0 HG2 LYS A 23 1.690 -0.557 0.892 1.00 0.73 H new ATOM 0 HG3 LYS A 23 2.493 -1.064 2.365 1.00 0.73 H new ATOM 0 HD2 LYS A 23 3.831 1.100 2.280 1.00 0.61 H new ATOM 0 HD3 LYS A 23 2.818 1.605 0.942 1.00 0.61 H new ATOM 0 HE2 LYS A 23 0.816 1.491 2.326 1.00 0.85 H new ATOM 0 HE3 LYS A 23 1.711 0.765 3.647 1.00 0.85 H new ATOM 0 HZ1 LYS A 23 1.328 3.145 3.961 1.00 1.01 H new ATOM 0 HZ2 LYS A 23 2.986 2.782 3.898 1.00 1.01 H new ATOM 0 HZ3 LYS A 23 2.219 3.486 2.556 1.00 1.01 H new ATOM 421 N THR A 25 6.409 -0.013 -4.652 1.00 0.16 N ATOM 422 CA THR A 25 6.931 1.195 -5.273 1.00 0.23 C ATOM 423 C THR A 25 7.719 2.045 -4.274 1.00 0.22 C ATOM 424 O THR A 25 8.715 2.676 -4.634 1.00 0.34 O ATOM 425 CB THR A 25 5.802 2.039 -5.924 1.00 0.34 C ATOM 426 OG1 THR A 25 6.354 3.170 -6.609 1.00 1.33 O ATOM 427 CG2 THR A 25 4.791 2.526 -4.894 1.00 1.09 C ATOM 0 HA THR A 25 7.612 0.874 -6.061 1.00 0.23 H new ATOM 0 HB THR A 25 5.287 1.390 -6.633 1.00 0.34 H new ATOM 0 HG1 THR A 25 5.631 3.691 -7.015 1.00 1.33 H new ATOM 0 HG21 THR A 25 4.018 3.112 -5.391 1.00 1.09 H new ATOM 0 HG22 THR A 25 4.334 1.669 -4.399 1.00 1.09 H new ATOM 0 HG23 THR A 25 5.296 3.146 -4.153 1.00 1.09 H new ATOM 435 N HIS A 26 7.297 2.044 -3.015 1.00 0.20 N ATOM 436 CA HIS A 26 7.980 2.821 -1.993 1.00 0.25 C ATOM 437 C HIS A 26 9.194 2.055 -1.504 1.00 0.30 C ATOM 438 O HIS A 26 10.301 2.592 -1.439 1.00 0.38 O ATOM 439 CB HIS A 26 7.059 3.133 -0.807 1.00 0.25 C ATOM 440 CG HIS A 26 5.837 3.927 -1.155 1.00 0.24 C ATOM 441 ND1 HIS A 26 5.855 5.247 -1.596 1.00 0.29 N ATOM 442 CD2 HIS A 26 4.530 3.572 -1.091 1.00 0.25 C ATOM 443 CE1 HIS A 26 4.577 5.638 -1.774 1.00 0.30 C ATOM 444 NE2 HIS A 26 3.770 4.653 -1.478 1.00 0.25 N ATOM 0 H HIS A 26 6.490 1.517 -2.681 1.00 0.20 H new ATOM 0 HA HIS A 26 8.285 3.768 -2.438 1.00 0.25 H new ATOM 0 HB2 HIS A 26 6.747 2.194 -0.350 1.00 0.25 H new ATOM 0 HB3 HIS A 26 7.629 3.680 -0.056 1.00 0.25 H new ATOM 0 HD1 HIS A 26 6.686 5.816 -1.756 1.00 0.29 H new ATOM 0 HD2 HIS A 26 4.150 2.607 -0.788 1.00 0.25 H new ATOM 0 HE1 HIS A 26 4.267 6.616 -2.110 1.00 0.30 H new