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 -169:sc= 1.36 USER MOD Set 1.2: A 9 CYS SG : rot -147:sc= 0.648 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -0.345 K(o=3.1,f=2.1) USER MOD Set 1.4: A 23 LYS NZ :NH3+ -164:sc= 1.41 (180deg=0) USER MOD Set 1.5: A 26 HIS : no HE2:sc= 0 K(o=3.1,f=2) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 172:sc=-0.00909 (180deg=-0.104) USER MOD Single : A 14 THR OG1 : rot -34:sc= 0.866 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0163 USER MOD Single : A 20 GLN : amide:sc= -0.0645 K(o=-0.065,f=-0.7) USER MOD Single : A 25 THR OG1 : rot 25:sc= 0.108 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -11.026 0.821 2.228 1.00 0.94 N ATOM 2 CA PRO A 1 -10.684 0.200 3.528 1.00 0.45 C ATOM 3 C PRO A 1 -9.275 0.583 3.961 1.00 0.37 C ATOM 4 O PRO A 1 -9.090 1.270 4.963 1.00 0.55 O ATOM 5 CB PRO A 1 -10.808 -1.308 3.398 1.00 1.13 C ATOM 6 CG PRO A 1 -11.654 -1.466 2.191 1.00 1.31 C ATOM 7 CD PRO A 1 -11.330 -0.289 1.299 1.00 1.20 C ATOM 0 H2 PRO A 1 -10.250 1.384 1.879 1.00 0.94 H new ATOM 0 H3 PRO A 1 -11.828 1.444 2.323 1.00 0.94 H new ATOM 0 HA PRO A 1 -11.373 0.562 4.291 1.00 0.45 H new ATOM 0 HB2 PRO A 1 -9.835 -1.785 3.275 1.00 1.13 H new ATOM 0 HB3 PRO A 1 -11.272 -1.753 4.278 1.00 1.13 H new ATOM 0 HG2 PRO A 1 -11.442 -2.408 1.686 1.00 1.31 H new ATOM 0 HG3 PRO A 1 -12.712 -1.477 2.454 1.00 1.31 H new ATOM 0 HD2 PRO A 1 -10.480 -0.506 0.652 1.00 1.20 H new ATOM 0 HD3 PRO A 1 -12.170 -0.042 0.650 1.00 1.20 H new ATOM 17 N PHE A 2 -8.284 0.155 3.193 1.00 0.25 N ATOM 18 CA PHE A 2 -6.893 0.434 3.521 1.00 0.26 C ATOM 19 C PHE A 2 -6.396 1.624 2.710 1.00 0.26 C ATOM 20 O PHE A 2 -6.657 1.702 1.516 1.00 0.37 O ATOM 21 CB PHE A 2 -6.016 -0.788 3.226 1.00 0.34 C ATOM 22 CG PHE A 2 -6.485 -2.046 3.900 1.00 0.32 C ATOM 23 CD1 PHE A 2 -7.239 -2.976 3.206 1.00 0.31 C ATOM 24 CD2 PHE A 2 -6.167 -2.299 5.225 1.00 0.39 C ATOM 25 CE1 PHE A 2 -7.669 -4.136 3.822 1.00 0.32 C ATOM 26 CE2 PHE A 2 -6.594 -3.456 5.846 1.00 0.41 C ATOM 27 CZ PHE A 2 -7.359 -4.369 5.149 1.00 0.35 C ATOM 0 H PHE A 2 -8.417 -0.386 2.339 1.00 0.25 H new ATOM 0 HA PHE A 2 -6.829 0.666 4.584 1.00 0.26 H new ATOM 0 HB2 PHE A 2 -5.988 -0.952 2.149 1.00 0.34 H new ATOM 0 HB3 PHE A 2 -4.995 -0.576 3.543 1.00 0.34 H new ATOM 0 HD1 PHE A 2 -7.494 -2.793 2.173 1.00 0.31 H new ATOM 0 HD2 PHE A 2 -5.578 -1.583 5.778 1.00 0.39 H new ATOM 0 HE1 PHE A 2 -8.247 -4.860 3.267 1.00 0.32 H new ATOM 0 HE2 PHE A 2 -6.330 -3.646 6.876 1.00 0.41 H new ATOM 0 HZ PHE A 2 -7.715 -5.263 5.639 1.00 0.35 H new ATOM 59 N CYS A 4 -2.928 4.028 1.670 1.00 0.22 N ATOM 60 CA CYS A 4 -1.512 4.310 1.717 1.00 0.30 C ATOM 61 C CYS A 4 -1.287 5.813 1.821 1.00 0.67 C ATOM 62 O CYS A 4 -1.244 6.512 0.809 1.00 1.71 O ATOM 63 CB CYS A 4 -0.813 3.762 0.476 1.00 0.29 C ATOM 64 SG CYS A 4 0.970 4.022 0.488 1.00 0.40 S ATOM 0 HA CYS A 4 -1.089 3.822 2.595 1.00 0.30 H new ATOM 0 HB2 CYS A 4 -1.017 2.694 0.395 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -1.236 4.236 -0.410 1.00 0.29 H new ATOM 0 HG CYS A 4 1.458 3.736 -0.682 1.00 0.40 H new ATOM 69 N THR A 5 -1.158 6.309 3.041 1.00 0.40 N ATOM 70 CA THR A 5 -0.960 7.731 3.269 1.00 0.47 C ATOM 71 C THR A 5 0.536 8.055 3.351 1.00 0.41 C ATOM 72 O THR A 5 0.985 8.814 4.213 1.00 0.54 O ATOM 73 CB THR A 5 -1.673 8.175 4.561 1.00 0.82 C ATOM 74 OG1 THR A 5 -2.936 7.502 4.663 1.00 1.39 O ATOM 75 CG2 THR A 5 -1.911 9.680 4.569 1.00 1.47 C ATOM 0 H THR A 5 -1.187 5.746 3.891 1.00 0.40 H new ATOM 0 HA THR A 5 -1.390 8.277 2.430 1.00 0.47 H new ATOM 0 HB THR A 5 -1.036 7.919 5.407 1.00 0.82 H new ATOM 0 HG1 THR A 5 -3.390 7.782 5.485 1.00 1.39 H new ATOM 0 HG21 THR A 5 -2.416 9.964 5.493 1.00 1.47 H new ATOM 0 HG22 THR A 5 -0.955 10.200 4.503 1.00 1.47 H new ATOM 0 HG23 THR A 5 -2.533 9.955 3.717 1.00 1.47 H new ATOM 83 N TRP A 6 1.299 7.456 2.445 1.00 0.37 N ATOM 84 CA TRP A 6 2.733 7.683 2.365 1.00 0.47 C ATOM 85 C TRP A 6 3.005 9.111 1.910 1.00 0.61 C ATOM 86 O TRP A 6 2.129 9.756 1.335 1.00 0.63 O ATOM 87 CB TRP A 6 3.360 6.674 1.392 1.00 0.47 C ATOM 88 CG TRP A 6 4.856 6.584 1.463 1.00 0.60 C ATOM 89 CD1 TRP A 6 5.759 7.381 0.819 1.00 0.73 C ATOM 90 CD2 TRP A 6 5.622 5.626 2.199 1.00 0.67 C ATOM 91 NE1 TRP A 6 7.039 6.990 1.128 1.00 0.85 N ATOM 92 CE2 TRP A 6 6.981 5.911 1.970 1.00 0.82 C ATOM 93 CE3 TRP A 6 5.291 4.556 3.035 1.00 0.68 C ATOM 94 CZ2 TRP A 6 8.006 5.167 2.546 1.00 0.94 C ATOM 95 CZ3 TRP A 6 6.308 3.817 3.604 1.00 0.82 C ATOM 96 CH2 TRP A 6 7.650 4.126 3.359 1.00 0.94 C ATOM 0 H TRP A 6 0.941 6.802 1.749 1.00 0.37 H new ATOM 0 HA TRP A 6 3.181 7.544 3.349 1.00 0.47 H new ATOM 0 HB2 TRP A 6 2.940 5.688 1.591 1.00 0.47 H new ATOM 0 HB3 TRP A 6 3.073 6.943 0.375 1.00 0.47 H new ATOM 0 HD1 TRP A 6 5.504 8.200 0.162 1.00 0.73 H new ATOM 0 HE1 TRP A 6 7.893 7.431 0.786 1.00 0.85 H new ATOM 0 HE3 TRP A 6 4.258 4.312 3.232 1.00 0.68 H new ATOM 0 HZ2 TRP A 6 9.043 5.402 2.358 1.00 0.94 H new ATOM 0 HZ3 TRP A 6 6.064 2.986 4.249 1.00 0.82 H new ATOM 0 HH2 TRP A 6 8.422 3.530 3.822 1.00 0.94 H new ATOM 120 N GLY A 8 3.492 11.986 -0.108 1.00 0.95 N ATOM 121 CA GLY A 8 3.240 12.258 -1.510 1.00 0.93 C ATOM 122 C GLY A 8 2.313 11.240 -2.143 1.00 0.76 C ATOM 123 O GLY A 8 2.087 11.258 -3.351 1.00 0.83 O ATOM 0 HA2 GLY A 8 2.805 13.252 -1.611 1.00 0.93 H new ATOM 0 HA3 GLY A 8 4.187 12.268 -2.050 1.00 0.93 H new ATOM 127 N CYS A 9 1.771 10.355 -1.325 1.00 0.61 N ATOM 128 CA CYS A 9 0.890 9.310 -1.806 1.00 0.55 C ATOM 129 C CYS A 9 -0.509 9.489 -1.214 1.00 0.92 C ATOM 130 O CYS A 9 -0.771 10.452 -0.489 1.00 1.94 O ATOM 131 CB CYS A 9 1.462 7.941 -1.430 1.00 0.42 C ATOM 132 SG CYS A 9 0.715 6.549 -2.312 1.00 0.36 S ATOM 0 H CYS A 9 1.928 10.341 -0.317 1.00 0.61 H new ATOM 0 HA CYS A 9 0.814 9.373 -2.892 1.00 0.55 H new ATOM 0 HB2 CYS A 9 2.535 7.944 -1.623 1.00 0.42 H new ATOM 0 HB3 CYS A 9 1.331 7.788 -0.359 1.00 0.42 H new ATOM 0 HG CYS A 9 0.685 5.508 -1.534 1.00 0.36 H new ATOM 137 N GLY A 10 -1.394 8.557 -1.517 1.00 0.51 N ATOM 138 CA GLY A 10 -2.762 8.648 -1.059 1.00 0.65 C ATOM 139 C GLY A 10 -3.678 7.759 -1.870 1.00 0.58 C ATOM 140 O GLY A 10 -4.670 8.221 -2.435 1.00 0.90 O ATOM 0 H GLY A 10 -1.187 7.730 -2.078 1.00 0.51 H new ATOM 0 HA2 GLY A 10 -2.815 8.364 -0.008 1.00 0.65 H new ATOM 0 HA3 GLY A 10 -3.102 9.681 -1.127 1.00 0.65 H new ATOM 144 N LYS A 11 -3.336 6.481 -1.933 1.00 0.37 N ATOM 145 CA LYS A 11 -4.102 5.519 -2.711 1.00 0.28 C ATOM 146 C LYS A 11 -4.878 4.587 -1.784 1.00 0.22 C ATOM 147 O LYS A 11 -4.374 4.208 -0.727 1.00 0.28 O ATOM 148 CB LYS A 11 -3.165 4.705 -3.614 1.00 0.36 C ATOM 149 CG LYS A 11 -2.438 5.536 -4.664 1.00 0.42 C ATOM 150 CD LYS A 11 -3.405 6.128 -5.679 1.00 0.67 C ATOM 151 CE LYS A 11 -2.693 7.001 -6.703 1.00 1.05 C ATOM 152 NZ LYS A 11 -1.703 6.237 -7.506 1.00 1.40 N1+ ATOM 0 H LYS A 11 -2.529 6.085 -1.452 1.00 0.37 H new ATOM 0 HA LYS A 11 -4.812 6.061 -3.336 1.00 0.28 H new ATOM 0 HB2 LYS A 11 -2.427 4.199 -2.992 1.00 0.36 H new ATOM 0 HB3 LYS A 11 -3.744 3.930 -4.116 1.00 0.36 H new ATOM 0 HG2 LYS A 11 -1.886 6.339 -4.175 1.00 0.42 H new ATOM 0 HG3 LYS A 11 -1.706 4.913 -5.178 1.00 0.42 H new ATOM 0 HD2 LYS A 11 -3.930 5.322 -6.192 1.00 0.67 H new ATOM 0 HD3 LYS A 11 -4.159 6.720 -5.159 1.00 0.67 H new ATOM 0 HE2 LYS A 11 -3.430 7.449 -7.370 1.00 1.05 H new ATOM 0 HE3 LYS A 11 -2.187 7.819 -6.190 1.00 1.05 H new ATOM 0 HZ1 LYS A 11 -1.343 6.837 -8.276 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -0.913 5.945 -6.896 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -2.159 5.394 -7.909 1.00 1.40 H new ATOM 193 N PHE A 13 -7.004 0.919 -1.067 1.00 0.13 N ATOM 194 CA PHE A 13 -7.070 -0.469 -1.485 1.00 0.12 C ATOM 195 C PHE A 13 -8.056 -1.229 -0.607 1.00 0.16 C ATOM 196 O PHE A 13 -8.290 -0.853 0.544 1.00 0.32 O ATOM 197 CB PHE A 13 -5.685 -1.111 -1.373 1.00 0.18 C ATOM 198 CG PHE A 13 -4.633 -0.402 -2.173 1.00 0.23 C ATOM 199 CD1 PHE A 13 -4.386 -0.761 -3.485 1.00 0.27 C ATOM 200 CD2 PHE A 13 -3.895 0.626 -1.611 1.00 0.28 C ATOM 201 CE1 PHE A 13 -3.420 -0.108 -4.224 1.00 0.33 C ATOM 202 CE2 PHE A 13 -2.930 1.283 -2.342 1.00 0.35 C ATOM 203 CZ PHE A 13 -2.692 0.917 -3.652 1.00 0.36 C ATOM 0 HA PHE A 13 -7.405 -0.511 -2.521 1.00 0.12 H new ATOM 0 HB2 PHE A 13 -5.384 -1.128 -0.325 1.00 0.18 H new ATOM 0 HB3 PHE A 13 -5.745 -2.148 -1.704 1.00 0.18 H new ATOM 0 HD1 PHE A 13 -4.955 -1.561 -3.936 1.00 0.27 H new ATOM 0 HD2 PHE A 13 -4.078 0.916 -0.587 1.00 0.28 H new ATOM 0 HE1 PHE A 13 -3.234 -0.398 -5.248 1.00 0.33 H new ATOM 0 HE2 PHE A 13 -2.361 2.083 -1.892 1.00 0.35 H new ATOM 0 HZ PHE A 13 -1.938 1.432 -4.229 1.00 0.36 H new ATOM 213 N THR A 14 -8.637 -2.287 -1.146 1.00 0.20 N ATOM 214 CA THR A 14 -9.576 -3.099 -0.387 1.00 0.26 C ATOM 215 C THR A 14 -8.922 -4.400 0.076 1.00 0.18 C ATOM 216 O THR A 14 -9.585 -5.282 0.621 1.00 0.32 O ATOM 217 CB THR A 14 -10.857 -3.398 -1.205 1.00 0.46 C ATOM 218 OG1 THR A 14 -11.798 -4.129 -0.408 1.00 1.31 O ATOM 219 CG2 THR A 14 -10.539 -4.189 -2.467 1.00 0.93 C ATOM 0 H THR A 14 -8.477 -2.604 -2.102 1.00 0.20 H new ATOM 0 HA THR A 14 -9.866 -2.526 0.493 1.00 0.26 H new ATOM 0 HB THR A 14 -11.291 -2.442 -1.497 1.00 0.46 H new ATOM 0 HG1 THR A 14 -11.316 -4.733 0.195 1.00 1.31 H new ATOM 0 HG21 THR A 14 -11.460 -4.382 -3.017 1.00 0.93 H new ATOM 0 HG22 THR A 14 -9.855 -3.616 -3.093 1.00 0.93 H new ATOM 0 HG23 THR A 14 -10.074 -5.137 -2.195 1.00 0.93 H new ATOM 227 N ARG A 15 -7.615 -4.506 -0.131 1.00 0.16 N ATOM 228 CA ARG A 15 -6.864 -5.690 0.261 1.00 0.16 C ATOM 229 C ARG A 15 -5.534 -5.288 0.876 1.00 0.14 C ATOM 230 O ARG A 15 -4.723 -4.609 0.241 1.00 0.14 O ATOM 231 CB ARG A 15 -6.618 -6.590 -0.951 1.00 0.29 C ATOM 232 CG ARG A 15 -7.894 -7.118 -1.581 1.00 0.31 C ATOM 233 CD ARG A 15 -7.618 -7.828 -2.892 1.00 0.92 C ATOM 234 NE ARG A 15 -8.851 -8.149 -3.604 1.00 1.27 N ATOM 235 CZ ARG A 15 -9.040 -7.930 -4.902 1.00 1.98 C ATOM 236 NH1 ARG A 15 -8.078 -7.384 -5.640 1.00 2.51 N1+ ATOM 237 NH2 ARG A 15 -10.197 -8.253 -5.463 1.00 2.55 N ATOM 0 H ARG A 15 -7.051 -3.780 -0.572 1.00 0.16 H new ATOM 0 HA ARG A 15 -7.448 -6.240 0.999 1.00 0.16 H new ATOM 0 HB2 ARG A 15 -6.056 -6.032 -1.700 1.00 0.29 H new ATOM 0 HB3 ARG A 15 -5.996 -7.432 -0.648 1.00 0.29 H new ATOM 0 HG2 ARG A 15 -8.384 -7.805 -0.891 1.00 0.31 H new ATOM 0 HG3 ARG A 15 -8.584 -6.292 -1.752 1.00 0.31 H new ATOM 0 HD2 ARG A 15 -6.988 -7.199 -3.521 1.00 0.92 H new ATOM 0 HD3 ARG A 15 -7.061 -8.745 -2.699 1.00 0.92 H new ATOM 0 HE ARG A 15 -9.615 -8.567 -3.073 1.00 1.27 H new ATOM 0 HH11 ARG A 15 -7.188 -7.130 -5.211 1.00 2.51 H new ATOM 0 HH12 ARG A 15 -8.230 -7.219 -6.635 1.00 2.51 H new ATOM 0 HH21 ARG A 15 -10.939 -8.668 -4.899 1.00 2.55 H new ATOM 0 HH22 ARG A 15 -10.345 -8.086 -6.458 1.00 2.55 H new ATOM 251 N SER A 16 -5.321 -5.716 2.116 1.00 0.15 N ATOM 252 CA SER A 16 -4.106 -5.398 2.853 1.00 0.17 C ATOM 253 C SER A 16 -2.880 -5.953 2.142 1.00 0.15 C ATOM 254 O SER A 16 -1.821 -5.324 2.119 1.00 0.17 O ATOM 255 CB SER A 16 -4.206 -5.949 4.276 1.00 0.24 C ATOM 256 OG SER A 16 -4.718 -7.273 4.270 1.00 1.27 O ATOM 0 H SER A 16 -5.984 -6.291 2.636 1.00 0.15 H new ATOM 0 HA SER A 16 -3.998 -4.315 2.902 1.00 0.17 H new ATOM 0 HB2 SER A 16 -3.222 -5.937 4.745 1.00 0.24 H new ATOM 0 HB3 SER A 16 -4.852 -5.307 4.875 1.00 0.24 H new ATOM 0 HG SER A 16 -4.772 -7.607 5.190 1.00 1.27 H new ATOM 277 N GLU A 18 -2.889 -6.132 -2.060 1.00 0.14 N ATOM 278 CA GLU A 18 -2.644 -5.014 -2.960 1.00 0.21 C ATOM 279 C GLU A 18 -1.897 -3.900 -2.248 1.00 0.15 C ATOM 280 O GLU A 18 -0.980 -3.309 -2.807 1.00 0.18 O ATOM 281 CB GLU A 18 -3.962 -4.459 -3.494 1.00 0.39 C ATOM 282 CG GLU A 18 -4.796 -5.464 -4.263 1.00 0.56 C ATOM 283 CD GLU A 18 -6.113 -4.874 -4.714 1.00 1.75 C ATOM 284 OE1 GLU A 18 -6.980 -4.626 -3.853 1.00 2.68 O ATOM 285 OE2 GLU A 18 -6.286 -4.653 -5.932 1.00 2.01 O1- ATOM 0 HA GLU A 18 -2.038 -5.384 -3.787 1.00 0.21 H new ATOM 0 HB2 GLU A 18 -4.549 -4.082 -2.657 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -3.749 -3.609 -4.143 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -4.237 -5.811 -5.132 1.00 0.56 H new ATOM 0 HG3 GLU A 18 -4.984 -6.336 -3.636 1.00 0.56 H new ATOM 292 N LEU A 19 -2.303 -3.613 -1.017 1.00 0.15 N ATOM 293 CA LEU A 19 -1.695 -2.545 -0.237 1.00 0.17 C ATOM 294 C LEU A 19 -0.212 -2.827 -0.014 1.00 0.16 C ATOM 295 O LEU A 19 0.633 -1.979 -0.294 1.00 0.19 O ATOM 296 CB LEU A 19 -2.451 -2.380 1.096 1.00 0.22 C ATOM 297 CG LEU A 19 -2.005 -1.234 2.022 1.00 0.31 C ATOM 298 CD1 LEU A 19 -0.787 -1.628 2.844 1.00 0.69 C ATOM 299 CD2 LEU A 19 -1.716 0.032 1.225 1.00 0.86 C ATOM 0 H LEU A 19 -3.054 -4.108 -0.537 1.00 0.15 H new ATOM 0 HA LEU A 19 -1.769 -1.607 -0.786 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.508 -2.239 0.869 1.00 0.22 H new ATOM 0 HB3 LEU A 19 -2.366 -3.315 1.650 1.00 0.22 H new ATOM 0 HG LEU A 19 -2.827 -1.031 2.708 1.00 0.31 H new ATOM 0 HD11 LEU A 19 -0.498 -0.797 3.487 1.00 0.69 H new ATOM 0 HD12 LEU A 19 -1.028 -2.496 3.458 1.00 0.69 H new ATOM 0 HD13 LEU A 19 0.038 -1.874 2.176 1.00 0.69 H new ATOM 0 HD21 LEU A 19 -1.403 0.826 1.903 1.00 0.86 H new ATOM 0 HD22 LEU A 19 -0.921 -0.165 0.505 1.00 0.86 H new ATOM 0 HD23 LEU A 19 -2.617 0.342 0.695 1.00 0.86 H new ATOM 311 N GLN A 20 0.098 -4.020 0.475 1.00 0.16 N ATOM 312 CA GLN A 20 1.482 -4.391 0.757 1.00 0.21 C ATOM 313 C GLN A 20 2.296 -4.516 -0.532 1.00 0.16 C ATOM 314 O GLN A 20 3.320 -3.850 -0.700 1.00 0.16 O ATOM 315 CB GLN A 20 1.547 -5.705 1.536 1.00 0.30 C ATOM 316 CG GLN A 20 2.937 -6.012 2.074 1.00 0.37 C ATOM 317 CD GLN A 20 3.383 -5.016 3.129 1.00 1.09 C ATOM 318 OE1 GLN A 20 2.566 -4.489 3.884 1.00 1.82 O ATOM 319 NE2 GLN A 20 4.675 -4.732 3.181 1.00 1.83 N ATOM 0 H GLN A 20 -0.586 -4.747 0.685 1.00 0.16 H new ATOM 0 HA GLN A 20 1.913 -3.596 1.366 1.00 0.21 H new ATOM 0 HB2 GLN A 20 0.843 -5.663 2.367 1.00 0.30 H new ATOM 0 HB3 GLN A 20 1.226 -6.521 0.888 1.00 0.30 H new ATOM 0 HG2 GLN A 20 2.945 -7.016 2.499 1.00 0.37 H new ATOM 0 HG3 GLN A 20 3.651 -6.009 1.250 1.00 0.37 H new ATOM 0 HE21 GLN A 20 5.324 -5.188 2.539 1.00 1.83 H new ATOM 0 HE22 GLN A 20 5.022 -4.057 3.863 1.00 1.83 H new ATOM 355 N HIS A 22 1.526 -2.602 -3.661 1.00 0.15 N ATOM 356 CA HIS A 22 1.775 -1.198 -3.908 1.00 0.15 C ATOM 357 C HIS A 22 2.890 -0.663 -3.010 1.00 0.13 C ATOM 358 O HIS A 22 3.776 0.045 -3.481 1.00 0.12 O ATOM 359 CB HIS A 22 0.476 -0.408 -3.697 1.00 0.20 C ATOM 360 CG HIS A 22 0.674 1.069 -3.564 1.00 0.16 C ATOM 361 ND1 HIS A 22 0.553 1.981 -4.607 1.00 0.20 N ATOM 362 CD2 HIS A 22 1.032 1.787 -2.475 1.00 0.17 C ATOM 363 CE1 HIS A 22 0.851 3.198 -4.118 1.00 0.21 C ATOM 364 NE2 HIS A 22 1.140 3.099 -2.847 1.00 0.18 N ATOM 0 HA HIS A 22 2.107 -1.077 -4.939 1.00 0.15 H new ATOM 0 HB2 HIS A 22 -0.194 -0.600 -4.535 1.00 0.20 H new ATOM 0 HB3 HIS A 22 -0.021 -0.779 -2.801 1.00 0.20 H new ATOM 0 HD1 HIS A 22 0.287 1.766 -5.568 1.00 0.20 H new ATOM 0 HD2 HIS A 22 1.203 1.393 -1.484 1.00 0.17 H new ATOM 0 HE1 HIS A 22 0.851 4.116 -4.688 1.00 0.21 H new ATOM 372 N LYS A 23 2.835 -0.988 -1.719 1.00 0.18 N ATOM 373 CA LYS A 23 3.806 -0.469 -0.754 1.00 0.19 C ATOM 374 C LYS A 23 5.225 -0.796 -1.205 1.00 0.17 C ATOM 375 O LYS A 23 6.120 0.057 -1.163 1.00 0.18 O ATOM 376 CB LYS A 23 3.545 -1.053 0.639 1.00 0.27 C ATOM 377 CG LYS A 23 4.262 -0.319 1.765 1.00 0.73 C ATOM 378 CD LYS A 23 3.606 1.021 2.082 1.00 0.61 C ATOM 379 CE LYS A 23 2.179 0.847 2.588 1.00 0.85 C ATOM 380 NZ LYS A 23 1.577 2.135 3.020 1.00 1.01 N1+ ATOM 0 H LYS A 23 2.131 -1.607 -1.317 1.00 0.18 H new ATOM 0 HA LYS A 23 3.695 0.614 -0.701 1.00 0.19 H new ATOM 0 HB2 LYS A 23 2.473 -1.036 0.833 1.00 0.27 H new ATOM 0 HB3 LYS A 23 3.854 -2.098 0.647 1.00 0.27 H new ATOM 0 HG2 LYS A 23 4.265 -0.942 2.660 1.00 0.73 H new ATOM 0 HG3 LYS A 23 5.303 -0.156 1.486 1.00 0.73 H new ATOM 0 HD2 LYS A 23 4.196 1.546 2.833 1.00 0.61 H new ATOM 0 HD3 LYS A 23 3.601 1.644 1.188 1.00 0.61 H new ATOM 0 HE2 LYS A 23 1.567 0.408 1.800 1.00 0.85 H new ATOM 0 HE3 LYS A 23 2.174 0.147 3.424 1.00 0.85 H new ATOM 0 HZ1 LYS A 23 0.733 1.947 3.598 1.00 1.01 H new ATOM 0 HZ2 LYS A 23 2.269 2.670 3.582 1.00 1.01 H new ATOM 0 HZ3 LYS A 23 1.307 2.690 2.183 1.00 1.01 H new ATOM 421 N THR A 25 6.408 -0.123 -4.382 1.00 0.16 N ATOM 422 CA THR A 25 6.735 1.164 -4.970 1.00 0.23 C ATOM 423 C THR A 25 7.606 2.010 -4.044 1.00 0.22 C ATOM 424 O THR A 25 8.624 2.559 -4.468 1.00 0.34 O ATOM 425 CB THR A 25 5.447 1.938 -5.307 1.00 0.34 C ATOM 426 OG1 THR A 25 4.625 1.152 -6.180 1.00 1.33 O ATOM 427 CG2 THR A 25 5.757 3.276 -5.961 1.00 1.09 C ATOM 0 HA THR A 25 7.300 0.968 -5.881 1.00 0.23 H new ATOM 0 HB THR A 25 4.916 2.133 -4.375 1.00 0.34 H new ATOM 0 HG1 THR A 25 4.838 0.203 -6.063 1.00 1.33 H new ATOM 0 HG21 THR A 25 4.826 3.796 -6.185 1.00 1.09 H new ATOM 0 HG22 THR A 25 6.357 3.883 -5.282 1.00 1.09 H new ATOM 0 HG23 THR A 25 6.311 3.110 -6.885 1.00 1.09 H new ATOM 435 N HIS A 26 7.220 2.103 -2.779 1.00 0.20 N ATOM 436 CA HIS A 26 7.939 2.951 -1.840 1.00 0.25 C ATOM 437 C HIS A 26 9.111 2.192 -1.241 1.00 0.30 C ATOM 438 O HIS A 26 10.154 2.768 -0.942 1.00 0.38 O ATOM 439 CB HIS A 26 7.024 3.440 -0.719 1.00 0.25 C ATOM 440 CG HIS A 26 5.769 4.108 -1.186 1.00 0.24 C ATOM 441 ND1 HIS A 26 5.719 5.329 -1.855 1.00 0.29 N ATOM 442 CD2 HIS A 26 4.484 3.709 -1.037 1.00 0.25 C ATOM 443 CE1 HIS A 26 4.421 5.621 -2.076 1.00 0.30 C ATOM 444 NE2 HIS A 26 3.669 4.668 -1.594 1.00 0.25 N ATOM 0 H HIS A 26 6.422 1.607 -2.383 1.00 0.20 H new ATOM 0 HA HIS A 26 8.305 3.818 -2.390 1.00 0.25 H new ATOM 0 HB2 HIS A 26 6.756 2.591 -0.090 1.00 0.25 H new ATOM 0 HB3 HIS A 26 7.580 4.138 -0.092 1.00 0.25 H new ATOM 0 HD1 HIS A 26 6.519 5.899 -2.128 1.00 0.29 H new ATOM 0 HD2 HIS A 26 4.155 2.796 -0.563 1.00 0.25 H new ATOM 0 HE1 HIS A 26 4.059 6.507 -2.575 1.00 0.30 H new