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 -127:sc= 0.3 USER MOD Set 1.2: A 9 CYS SG : rot 167:sc= 0.607 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -0.577 X(o=0.2,f=0.17) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -0.133 K(o=0.2,f=-0.36) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0226 USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= -0.0234 (180deg=-0.199) USER MOD Single : A 14 THR OG1 : rot -32:sc= 0.65 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.16) USER MOD Single : A 23 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0353) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -11.385 0.526 4.178 1.00 0.94 N ATOM 2 CA PRO A 1 -10.332 0.118 3.223 1.00 0.45 C ATOM 3 C PRO A 1 -8.953 0.347 3.821 1.00 0.37 C ATOM 4 O PRO A 1 -8.824 0.847 4.938 1.00 0.55 O ATOM 5 CB PRO A 1 -10.490 0.917 1.941 1.00 1.13 C ATOM 6 CG PRO A 1 -11.866 1.467 2.051 1.00 1.31 C ATOM 7 CD PRO A 1 -12.143 1.617 3.528 1.00 1.20 C ATOM 0 H2 PRO A 1 -10.975 0.843 5.057 1.00 0.94 H new ATOM 0 H3 PRO A 1 -11.997 -0.259 4.400 1.00 0.94 H new ATOM 0 HA PRO A 1 -10.434 -0.945 3.005 1.00 0.45 H new ATOM 0 HB2 PRO A 1 -9.745 1.709 1.866 1.00 1.13 H new ATOM 0 HB3 PRO A 1 -10.377 0.288 1.058 1.00 1.13 H new ATOM 0 HG2 PRO A 1 -11.943 2.427 1.541 1.00 1.31 H new ATOM 0 HG3 PRO A 1 -12.591 0.799 1.585 1.00 1.31 H new ATOM 0 HD2 PRO A 1 -11.820 2.592 3.892 1.00 1.20 H new ATOM 0 HD3 PRO A 1 -13.209 1.535 3.739 1.00 1.20 H new ATOM 17 N PHE A 2 -7.926 -0.033 3.079 1.00 0.25 N ATOM 18 CA PHE A 2 -6.557 0.128 3.526 1.00 0.26 C ATOM 19 C PHE A 2 -5.880 1.209 2.695 1.00 0.26 C ATOM 20 O PHE A 2 -5.760 1.069 1.479 1.00 0.37 O ATOM 21 CB PHE A 2 -5.792 -1.189 3.391 1.00 0.34 C ATOM 22 CG PHE A 2 -6.476 -2.351 4.052 1.00 0.32 C ATOM 23 CD1 PHE A 2 -7.291 -3.200 3.319 1.00 0.31 C ATOM 24 CD2 PHE A 2 -6.306 -2.591 5.404 1.00 0.39 C ATOM 25 CE1 PHE A 2 -7.922 -4.268 3.924 1.00 0.32 C ATOM 26 CE2 PHE A 2 -6.935 -3.658 6.014 1.00 0.41 C ATOM 27 CZ PHE A 2 -7.745 -4.497 5.274 1.00 0.35 C ATOM 0 H PHE A 2 -8.019 -0.459 2.157 1.00 0.25 H new ATOM 0 HA PHE A 2 -6.557 0.420 4.576 1.00 0.26 H new ATOM 0 HB2 PHE A 2 -5.654 -1.413 2.333 1.00 0.34 H new ATOM 0 HB3 PHE A 2 -4.799 -1.069 3.823 1.00 0.34 H new ATOM 0 HD1 PHE A 2 -7.434 -3.024 2.263 1.00 0.31 H new ATOM 0 HD2 PHE A 2 -5.675 -1.937 5.988 1.00 0.39 H new ATOM 0 HE1 PHE A 2 -8.553 -4.924 3.342 1.00 0.32 H new ATOM 0 HE2 PHE A 2 -6.794 -3.837 7.070 1.00 0.41 H new ATOM 0 HZ PHE A 2 -8.239 -5.331 5.751 1.00 0.35 H new ATOM 59 N CYS A 4 -2.677 3.822 1.674 1.00 0.22 N ATOM 60 CA CYS A 4 -1.256 4.080 1.722 1.00 0.30 C ATOM 61 C CYS A 4 -1.000 5.498 2.215 1.00 0.67 C ATOM 62 O CYS A 4 -1.176 6.466 1.473 1.00 1.71 O ATOM 63 CB CYS A 4 -0.623 3.882 0.347 1.00 0.29 C ATOM 64 SG CYS A 4 1.132 4.285 0.318 1.00 0.40 S ATOM 0 HA CYS A 4 -0.801 3.372 2.415 1.00 0.30 H new ATOM 0 HB2 CYS A 4 -0.758 2.846 0.037 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -1.145 4.503 -0.381 1.00 0.29 H new ATOM 0 HG CYS A 4 1.366 5.136 -0.636 1.00 0.40 H new ATOM 69 N THR A 5 -0.583 5.615 3.464 1.00 0.40 N ATOM 70 CA THR A 5 -0.341 6.909 4.074 1.00 0.47 C ATOM 71 C THR A 5 1.126 7.315 3.941 1.00 0.41 C ATOM 72 O THR A 5 1.761 7.728 4.911 1.00 0.54 O ATOM 73 CB THR A 5 -0.748 6.888 5.559 1.00 0.82 C ATOM 74 OG1 THR A 5 -0.245 5.698 6.185 1.00 1.39 O ATOM 75 CG2 THR A 5 -2.261 6.938 5.706 1.00 1.47 C ATOM 0 H THR A 5 -0.404 4.821 4.079 1.00 0.40 H new ATOM 0 HA THR A 5 -0.950 7.645 3.548 1.00 0.47 H new ATOM 0 HB THR A 5 -0.321 7.766 6.044 1.00 0.82 H new ATOM 0 HG1 THR A 5 -0.505 5.690 7.130 1.00 1.39 H new ATOM 0 HG21 THR A 5 -2.525 6.922 6.764 1.00 1.47 H new ATOM 0 HG22 THR A 5 -2.641 7.853 5.251 1.00 1.47 H new ATOM 0 HG23 THR A 5 -2.704 6.075 5.209 1.00 1.47 H new ATOM 83 N TRP A 6 1.662 7.180 2.736 1.00 0.37 N ATOM 84 CA TRP A 6 3.046 7.535 2.471 1.00 0.47 C ATOM 85 C TRP A 6 3.141 9.011 2.099 1.00 0.61 C ATOM 86 O TRP A 6 2.211 9.566 1.517 1.00 0.63 O ATOM 87 CB TRP A 6 3.606 6.658 1.348 1.00 0.47 C ATOM 88 CG TRP A 6 5.078 6.820 1.115 1.00 0.60 C ATOM 89 CD1 TRP A 6 5.682 7.715 0.284 1.00 0.73 C ATOM 90 CD2 TRP A 6 6.127 6.053 1.710 1.00 0.67 C ATOM 91 NE1 TRP A 6 7.045 7.557 0.330 1.00 0.85 N ATOM 92 CE2 TRP A 6 7.343 6.540 1.198 1.00 0.82 C ATOM 93 CE3 TRP A 6 6.155 5.004 2.628 1.00 0.68 C ATOM 94 CZ2 TRP A 6 8.575 6.009 1.576 1.00 0.94 C ATOM 95 CZ3 TRP A 6 7.375 4.477 3.001 1.00 0.82 C ATOM 96 CH2 TRP A 6 8.569 4.980 2.476 1.00 0.94 C ATOM 0 H TRP A 6 1.156 6.826 1.925 1.00 0.37 H new ATOM 0 HA TRP A 6 3.639 7.365 3.370 1.00 0.47 H new ATOM 0 HB2 TRP A 6 3.400 5.613 1.581 1.00 0.47 H new ATOM 0 HB3 TRP A 6 3.076 6.889 0.424 1.00 0.47 H new ATOM 0 HD1 TRP A 6 5.164 8.443 -0.323 1.00 0.73 H new ATOM 0 HE1 TRP A 6 7.724 8.107 -0.196 1.00 0.85 H new ATOM 0 HE3 TRP A 6 5.238 4.610 3.040 1.00 0.68 H new ATOM 0 HZ2 TRP A 6 9.499 6.396 1.173 1.00 0.94 H new ATOM 0 HZ3 TRP A 6 7.408 3.663 3.710 1.00 0.82 H new ATOM 0 HH2 TRP A 6 9.507 4.546 2.788 1.00 0.94 H new ATOM 120 N GLY A 8 3.424 12.029 0.203 1.00 0.95 N ATOM 121 CA GLY A 8 3.274 12.315 -1.209 1.00 0.93 C ATOM 122 C GLY A 8 2.378 11.312 -1.902 1.00 0.76 C ATOM 123 O GLY A 8 2.177 11.374 -3.116 1.00 0.83 O ATOM 0 HA2 GLY A 8 2.861 13.316 -1.334 1.00 0.93 H new ATOM 0 HA3 GLY A 8 4.255 12.313 -1.685 1.00 0.93 H new ATOM 127 N CYS A 9 1.835 10.390 -1.129 1.00 0.61 N ATOM 128 CA CYS A 9 0.976 9.356 -1.663 1.00 0.55 C ATOM 129 C CYS A 9 -0.369 9.385 -0.944 1.00 0.92 C ATOM 130 O CYS A 9 -0.592 10.219 -0.064 1.00 1.94 O ATOM 131 CB CYS A 9 1.645 7.994 -1.488 1.00 0.42 C ATOM 132 SG CYS A 9 1.013 6.687 -2.566 1.00 0.36 S ATOM 0 H CYS A 9 1.977 10.339 -0.120 1.00 0.61 H new ATOM 0 HA CYS A 9 0.809 9.532 -2.726 1.00 0.55 H new ATOM 0 HB2 CYS A 9 2.714 8.106 -1.667 1.00 0.42 H new ATOM 0 HB3 CYS A 9 1.526 7.678 -0.452 1.00 0.42 H new ATOM 0 HG CYS A 9 1.824 5.671 -2.537 1.00 0.36 H new ATOM 137 N GLY A 10 -1.256 8.478 -1.316 1.00 0.51 N ATOM 138 CA GLY A 10 -2.574 8.433 -0.717 1.00 0.65 C ATOM 139 C GLY A 10 -3.540 7.604 -1.537 1.00 0.58 C ATOM 140 O GLY A 10 -4.583 8.092 -1.971 1.00 0.90 O ATOM 0 H GLY A 10 -1.086 7.767 -2.027 1.00 0.51 H new ATOM 0 HA2 GLY A 10 -2.502 8.017 0.288 1.00 0.65 H new ATOM 0 HA3 GLY A 10 -2.961 9.447 -0.616 1.00 0.65 H new ATOM 144 N LYS A 11 -3.182 6.347 -1.753 1.00 0.37 N ATOM 145 CA LYS A 11 -3.984 5.441 -2.567 1.00 0.28 C ATOM 146 C LYS A 11 -4.757 4.473 -1.670 1.00 0.22 C ATOM 147 O LYS A 11 -4.258 4.080 -0.617 1.00 0.28 O ATOM 148 CB LYS A 11 -3.075 4.667 -3.531 1.00 0.36 C ATOM 149 CG LYS A 11 -2.270 5.557 -4.472 1.00 0.42 C ATOM 150 CD LYS A 11 -3.172 6.399 -5.364 1.00 0.67 C ATOM 151 CE LYS A 11 -2.367 7.273 -6.316 1.00 1.05 C ATOM 152 NZ LYS A 11 -1.523 6.473 -7.244 1.00 1.40 N1+ ATOM 0 H LYS A 11 -2.334 5.927 -1.373 1.00 0.37 H new ATOM 0 HA LYS A 11 -4.701 6.022 -3.148 1.00 0.28 H new ATOM 0 HB2 LYS A 11 -2.387 4.052 -2.951 1.00 0.36 H new ATOM 0 HB3 LYS A 11 -3.687 3.987 -4.124 1.00 0.36 H new ATOM 0 HG2 LYS A 11 -1.623 6.212 -3.888 1.00 0.42 H new ATOM 0 HG3 LYS A 11 -1.622 4.938 -5.092 1.00 0.42 H new ATOM 0 HD2 LYS A 11 -3.829 5.745 -5.938 1.00 0.67 H new ATOM 0 HD3 LYS A 11 -3.811 7.028 -4.745 1.00 0.67 H new ATOM 0 HE2 LYS A 11 -3.048 7.897 -6.895 1.00 1.05 H new ATOM 0 HE3 LYS A 11 -1.731 7.945 -5.739 1.00 1.05 H new ATOM 0 HZ1 LYS A 11 -1.155 7.089 -7.997 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -0.728 6.056 -6.718 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -2.095 5.714 -7.666 1.00 1.40 H new ATOM 193 N PHE A 13 -6.850 0.784 -1.085 1.00 0.13 N ATOM 194 CA PHE A 13 -6.987 -0.578 -1.575 1.00 0.12 C ATOM 195 C PHE A 13 -7.943 -1.370 -0.691 1.00 0.16 C ATOM 196 O PHE A 13 -8.066 -1.100 0.502 1.00 0.32 O ATOM 197 CB PHE A 13 -5.612 -1.249 -1.609 1.00 0.18 C ATOM 198 CG PHE A 13 -4.625 -0.523 -2.475 1.00 0.23 C ATOM 199 CD1 PHE A 13 -4.472 -0.858 -3.809 1.00 0.27 C ATOM 200 CD2 PHE A 13 -3.862 0.509 -1.954 1.00 0.28 C ATOM 201 CE1 PHE A 13 -3.577 -0.176 -4.608 1.00 0.33 C ATOM 202 CE2 PHE A 13 -2.964 1.191 -2.746 1.00 0.35 C ATOM 203 CZ PHE A 13 -2.821 0.851 -4.075 1.00 0.36 C ATOM 0 HA PHE A 13 -7.399 -0.554 -2.584 1.00 0.12 H new ATOM 0 HB2 PHE A 13 -5.219 -1.311 -0.594 1.00 0.18 H new ATOM 0 HB3 PHE A 13 -5.722 -2.271 -1.971 1.00 0.18 H new ATOM 0 HD1 PHE A 13 -5.059 -1.661 -4.229 1.00 0.27 H new ATOM 0 HD2 PHE A 13 -3.972 0.782 -0.915 1.00 0.28 H new ATOM 0 HE1 PHE A 13 -3.467 -0.444 -5.648 1.00 0.33 H new ATOM 0 HE2 PHE A 13 -2.373 1.991 -2.326 1.00 0.35 H new ATOM 0 HZ PHE A 13 -2.120 1.386 -4.698 1.00 0.36 H new ATOM 213 N THR A 14 -8.620 -2.342 -1.280 1.00 0.20 N ATOM 214 CA THR A 14 -9.586 -3.150 -0.547 1.00 0.26 C ATOM 215 C THR A 14 -8.926 -4.417 -0.002 1.00 0.18 C ATOM 216 O THR A 14 -9.557 -5.220 0.684 1.00 0.32 O ATOM 217 CB THR A 14 -10.804 -3.512 -1.435 1.00 0.46 C ATOM 218 OG1 THR A 14 -11.764 -4.272 -0.687 1.00 1.31 O ATOM 219 CG2 THR A 14 -10.380 -4.300 -2.668 1.00 0.93 C ATOM 0 H THR A 14 -8.520 -2.592 -2.264 1.00 0.20 H new ATOM 0 HA THR A 14 -9.947 -2.557 0.293 1.00 0.26 H new ATOM 0 HB THR A 14 -11.258 -2.577 -1.762 1.00 0.46 H new ATOM 0 HG1 THR A 14 -11.299 -4.823 -0.023 1.00 1.31 H new ATOM 0 HG21 THR A 14 -11.258 -4.537 -3.268 1.00 0.93 H new ATOM 0 HG22 THR A 14 -9.686 -3.703 -3.260 1.00 0.93 H new ATOM 0 HG23 THR A 14 -9.891 -5.224 -2.359 1.00 0.93 H new ATOM 227 N ARG A 15 -7.646 -4.580 -0.303 1.00 0.16 N ATOM 228 CA ARG A 15 -6.879 -5.709 0.195 1.00 0.16 C ATOM 229 C ARG A 15 -5.584 -5.225 0.822 1.00 0.14 C ATOM 230 O ARG A 15 -4.804 -4.513 0.187 1.00 0.14 O ATOM 231 CB ARG A 15 -6.565 -6.692 -0.932 1.00 0.29 C ATOM 232 CG ARG A 15 -7.788 -7.383 -1.513 1.00 0.31 C ATOM 233 CD ARG A 15 -7.392 -8.380 -2.586 1.00 0.92 C ATOM 234 NE ARG A 15 -8.543 -9.081 -3.152 1.00 1.27 N ATOM 235 CZ ARG A 15 -8.444 -10.071 -4.037 1.00 1.98 C ATOM 236 NH1 ARG A 15 -7.249 -10.473 -4.455 1.00 2.51 N1+ ATOM 237 NH2 ARG A 15 -9.540 -10.655 -4.507 1.00 2.55 N ATOM 0 H ARG A 15 -7.115 -3.940 -0.893 1.00 0.16 H new ATOM 0 HA ARG A 15 -7.478 -6.220 0.949 1.00 0.16 H new ATOM 0 HB2 ARG A 15 -6.049 -6.159 -1.731 1.00 0.29 H new ATOM 0 HB3 ARG A 15 -5.877 -7.450 -0.557 1.00 0.29 H new ATOM 0 HG2 ARG A 15 -8.332 -7.895 -0.719 1.00 0.31 H new ATOM 0 HG3 ARG A 15 -8.464 -6.639 -1.935 1.00 0.31 H new ATOM 0 HD2 ARG A 15 -6.860 -7.859 -3.382 1.00 0.92 H new ATOM 0 HD3 ARG A 15 -6.699 -9.108 -2.163 1.00 0.92 H new ATOM 0 HE ARG A 15 -9.475 -8.796 -2.852 1.00 1.27 H new ATOM 0 HH11 ARG A 15 -6.406 -10.023 -4.098 1.00 2.51 H new ATOM 0 HH12 ARG A 15 -7.174 -11.231 -5.133 1.00 2.51 H new ATOM 0 HH21 ARG A 15 -10.459 -10.345 -4.190 1.00 2.55 H new ATOM 0 HH22 ARG A 15 -9.463 -11.413 -5.185 1.00 2.55 H new ATOM 251 N SER A 16 -5.366 -5.620 2.070 1.00 0.15 N ATOM 252 CA SER A 16 -4.174 -5.230 2.808 1.00 0.17 C ATOM 253 C SER A 16 -2.943 -5.848 2.162 1.00 0.15 C ATOM 254 O SER A 16 -1.863 -5.261 2.162 1.00 0.17 O ATOM 255 CB SER A 16 -4.290 -5.660 4.275 1.00 0.24 C ATOM 256 OG SER A 16 -3.225 -5.141 5.054 1.00 1.27 O ATOM 0 H SER A 16 -6.006 -6.216 2.595 1.00 0.15 H new ATOM 0 HA SER A 16 -4.077 -4.145 2.779 1.00 0.17 H new ATOM 0 HB2 SER A 16 -5.241 -5.316 4.682 1.00 0.24 H new ATOM 0 HB3 SER A 16 -4.291 -6.748 4.337 1.00 0.24 H new ATOM 0 HG SER A 16 -3.328 -5.432 5.984 1.00 1.27 H new ATOM 277 N GLU A 18 -2.884 -6.122 -1.972 1.00 0.14 N ATOM 278 CA GLU A 18 -2.611 -5.056 -2.922 1.00 0.21 C ATOM 279 C GLU A 18 -1.986 -3.848 -2.243 1.00 0.15 C ATOM 280 O GLU A 18 -1.169 -3.159 -2.842 1.00 0.18 O ATOM 281 CB GLU A 18 -3.891 -4.635 -3.638 1.00 0.39 C ATOM 282 CG GLU A 18 -4.469 -5.716 -4.531 1.00 0.56 C ATOM 283 CD GLU A 18 -3.443 -6.291 -5.485 1.00 1.75 C ATOM 284 OE1 GLU A 18 -3.305 -7.530 -5.537 1.00 2.68 O ATOM 285 OE2 GLU A 18 -2.757 -5.509 -6.178 1.00 2.01 O1- ATOM 0 HA GLU A 18 -1.900 -5.446 -3.651 1.00 0.21 H new ATOM 0 HB2 GLU A 18 -4.637 -4.351 -2.895 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -3.687 -3.749 -4.239 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -4.873 -6.517 -3.912 1.00 0.56 H new ATOM 0 HG3 GLU A 18 -5.301 -5.304 -5.102 1.00 0.56 H new ATOM 292 N LEU A 19 -2.379 -3.584 -1.007 1.00 0.15 N ATOM 293 CA LEU A 19 -1.823 -2.466 -0.260 1.00 0.17 C ATOM 294 C LEU A 19 -0.343 -2.708 0.017 1.00 0.16 C ATOM 295 O LEU A 19 0.495 -1.866 -0.295 1.00 0.19 O ATOM 296 CB LEU A 19 -2.617 -2.260 1.045 1.00 0.22 C ATOM 297 CG LEU A 19 -2.205 -1.075 1.940 1.00 0.31 C ATOM 298 CD1 LEU A 19 -1.017 -1.434 2.817 1.00 0.69 C ATOM 299 CD2 LEU A 19 -1.894 0.163 1.109 1.00 0.86 C ATOM 0 H LEU A 19 -3.079 -4.127 -0.501 1.00 0.15 H new ATOM 0 HA LEU A 19 -1.907 -1.554 -0.852 1.00 0.17 H new ATOM 0 HB2 LEU A 19 -3.668 -2.138 0.785 1.00 0.22 H new ATOM 0 HB3 LEU A 19 -2.539 -3.173 1.636 1.00 0.22 H new ATOM 0 HG LEU A 19 -3.052 -0.848 2.587 1.00 0.31 H new ATOM 0 HD11 LEU A 19 -0.750 -0.578 3.437 1.00 0.69 H new ATOM 0 HD12 LEU A 19 -1.278 -2.277 3.456 1.00 0.69 H new ATOM 0 HD13 LEU A 19 -0.169 -1.705 2.188 1.00 0.69 H new ATOM 0 HD21 LEU A 19 -1.607 0.981 1.769 1.00 0.86 H new ATOM 0 HD22 LEU A 19 -1.075 -0.055 0.424 1.00 0.86 H new ATOM 0 HD23 LEU A 19 -2.778 0.450 0.539 1.00 0.86 H new ATOM 311 N GLN A 20 -0.028 -3.866 0.583 1.00 0.16 N ATOM 312 CA GLN A 20 1.349 -4.200 0.922 1.00 0.21 C ATOM 313 C GLN A 20 2.203 -4.348 -0.331 1.00 0.16 C ATOM 314 O GLN A 20 3.263 -3.728 -0.444 1.00 0.16 O ATOM 315 CB GLN A 20 1.411 -5.481 1.755 1.00 0.30 C ATOM 316 CG GLN A 20 2.805 -5.799 2.279 1.00 0.37 C ATOM 317 CD GLN A 20 3.383 -4.679 3.126 1.00 1.09 C ATOM 318 OE1 GLN A 20 3.178 -4.637 4.339 1.00 1.82 O ATOM 319 NE2 GLN A 20 4.106 -3.761 2.499 1.00 1.83 N ATOM 0 H GLN A 20 -0.708 -4.590 0.817 1.00 0.16 H new ATOM 0 HA GLN A 20 1.750 -3.379 1.516 1.00 0.21 H new ATOM 0 HB2 GLN A 20 0.727 -5.390 2.598 1.00 0.30 H new ATOM 0 HB3 GLN A 20 1.060 -6.316 1.149 1.00 0.30 H new ATOM 0 HG2 GLN A 20 2.766 -6.713 2.871 1.00 0.37 H new ATOM 0 HG3 GLN A 20 3.470 -5.992 1.437 1.00 0.37 H new ATOM 0 HE21 GLN A 20 4.254 -3.829 1.492 1.00 1.83 H new ATOM 0 HE22 GLN A 20 4.514 -2.987 3.024 1.00 1.83 H new ATOM 355 N HIS A 22 1.360 -2.537 -3.680 1.00 0.15 N ATOM 356 CA HIS A 22 1.616 -1.141 -3.964 1.00 0.15 C ATOM 357 C HIS A 22 2.760 -0.616 -3.100 1.00 0.13 C ATOM 358 O HIS A 22 3.735 -0.081 -3.629 1.00 0.12 O ATOM 359 CB HIS A 22 0.341 -0.315 -3.732 1.00 0.20 C ATOM 360 CG HIS A 22 0.585 1.160 -3.641 1.00 0.16 C ATOM 361 ND1 HIS A 22 0.462 2.052 -4.702 1.00 0.20 N ATOM 362 CD2 HIS A 22 1.015 1.890 -2.583 1.00 0.17 C ATOM 363 CE1 HIS A 22 0.834 3.267 -4.256 1.00 0.21 C ATOM 364 NE2 HIS A 22 1.169 3.187 -2.993 1.00 0.18 N ATOM 0 HA HIS A 22 1.910 -1.046 -5.009 1.00 0.15 H new ATOM 0 HB2 HIS A 22 -0.359 -0.509 -4.545 1.00 0.20 H new ATOM 0 HB3 HIS A 22 -0.137 -0.652 -2.812 1.00 0.20 H new ATOM 0 HD1 HIS A 22 0.147 1.827 -5.646 1.00 0.20 H new ATOM 0 HD2 HIS A 22 1.204 1.514 -1.588 1.00 0.17 H new ATOM 0 HE1 HIS A 22 0.853 4.169 -4.849 1.00 0.21 H new ATOM 372 N LYS A 23 2.632 -0.780 -1.773 1.00 0.18 N ATOM 373 CA LYS A 23 3.606 -0.231 -0.824 1.00 0.19 C ATOM 374 C LYS A 23 5.008 -0.625 -1.250 1.00 0.17 C ATOM 375 O LYS A 23 5.929 0.197 -1.260 1.00 0.18 O ATOM 376 CB LYS A 23 3.322 -0.724 0.599 1.00 0.27 C ATOM 377 CG LYS A 23 3.981 0.116 1.683 1.00 0.73 C ATOM 378 CD LYS A 23 3.255 1.442 1.876 1.00 0.61 C ATOM 379 CE LYS A 23 3.962 2.331 2.890 1.00 0.85 C ATOM 380 NZ LYS A 23 3.971 1.738 4.255 1.00 1.01 N1+ ATOM 0 H LYS A 23 1.863 -1.288 -1.336 1.00 0.18 H new ATOM 0 HA LYS A 23 3.521 0.856 -0.825 1.00 0.19 H new ATOM 0 HB2 LYS A 23 2.244 -0.731 0.763 1.00 0.27 H new ATOM 0 HB3 LYS A 23 3.665 -1.754 0.692 1.00 0.27 H new ATOM 0 HG2 LYS A 23 3.986 -0.438 2.622 1.00 0.73 H new ATOM 0 HG3 LYS A 23 5.021 0.304 1.418 1.00 0.73 H new ATOM 0 HD2 LYS A 23 3.188 1.962 0.921 1.00 0.61 H new ATOM 0 HD3 LYS A 23 2.234 1.253 2.208 1.00 0.61 H new ATOM 0 HE2 LYS A 23 4.988 2.504 2.565 1.00 0.85 H new ATOM 0 HE3 LYS A 23 3.470 3.303 2.922 1.00 0.85 H new ATOM 0 HZ1 LYS A 23 4.371 2.422 4.928 1.00 1.01 H new ATOM 0 HZ2 LYS A 23 2.998 1.503 4.538 1.00 1.01 H new ATOM 0 HZ3 LYS A 23 4.550 0.874 4.254 1.00 1.01 H new ATOM 421 N THR A 25 6.498 -0.053 -4.456 1.00 0.16 N ATOM 422 CA THR A 25 7.088 1.116 -5.093 1.00 0.23 C ATOM 423 C THR A 25 7.841 1.983 -4.089 1.00 0.22 C ATOM 424 O THR A 25 8.799 2.663 -4.449 1.00 0.34 O ATOM 425 CB THR A 25 6.026 1.970 -5.831 1.00 0.34 C ATOM 426 OG1 THR A 25 6.647 3.095 -6.470 1.00 1.33 O ATOM 427 CG2 THR A 25 4.944 2.469 -4.883 1.00 1.09 C ATOM 0 HA THR A 25 7.798 0.739 -5.830 1.00 0.23 H new ATOM 0 HB THR A 25 5.560 1.329 -6.579 1.00 0.34 H new ATOM 0 HG1 THR A 25 5.966 3.625 -6.934 1.00 1.33 H new ATOM 0 HG21 THR A 25 4.219 3.063 -5.439 1.00 1.09 H new ATOM 0 HG22 THR A 25 4.440 1.618 -4.425 1.00 1.09 H new ATOM 0 HG23 THR A 25 5.397 3.084 -4.105 1.00 1.09 H new ATOM 435 N HIS A 26 7.417 1.959 -2.835 1.00 0.20 N ATOM 436 CA HIS A 26 8.077 2.752 -1.810 1.00 0.25 C ATOM 437 C HIS A 26 9.136 1.911 -1.114 1.00 0.30 C ATOM 438 O HIS A 26 10.304 2.295 -1.036 1.00 0.38 O ATOM 439 CB HIS A 26 7.082 3.271 -0.767 1.00 0.25 C ATOM 440 CG HIS A 26 5.878 3.968 -1.323 1.00 0.24 C ATOM 441 ND1 HIS A 26 5.915 5.111 -2.121 1.00 0.29 N ATOM 442 CD2 HIS A 26 4.569 3.682 -1.142 1.00 0.25 C ATOM 443 CE1 HIS A 26 4.639 5.471 -2.380 1.00 0.30 C ATOM 444 NE2 HIS A 26 3.821 4.628 -1.806 1.00 0.25 N ATOM 0 H HIS A 26 6.627 1.405 -2.505 1.00 0.20 H new ATOM 0 HA HIS A 26 8.537 3.610 -2.300 1.00 0.25 H new ATOM 0 HB2 HIS A 26 6.747 2.431 -0.159 1.00 0.25 H new ATOM 0 HB3 HIS A 26 7.604 3.958 -0.101 1.00 0.25 H new ATOM 0 HD1 HIS A 26 6.754 5.589 -2.450 1.00 0.29 H new ATOM 0 HD2 HIS A 26 4.177 2.852 -0.573 1.00 0.25 H new ATOM 0 HE1 HIS A 26 4.340 6.324 -2.971 1.00 0.30 H new