USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 180 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 -126:sc= 0.336 USER MOD Set 1.2: A 10 CYS SG : rot 158:sc= 0.503 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -2.13 X(o=-1.1,f=-1.6) USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.192 K(o=-1.1,f=-2.1) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0307 USER MOD Single : A 9 CYS SG : rot -14:sc= 0.682 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.02 USER MOD Single : A 21 GLN : amide:sc= -0.138 K(o=-0.14,f=-0.83) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -91:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 -3.204 -3.167 -1.847 1.00 0.07 N ATOM 81 CA CYS A 5 -1.813 -3.465 -2.104 1.00 0.08 C ATOM 82 C CYS A 5 -1.671 -4.924 -2.510 1.00 0.13 C ATOM 83 O CYS A 5 -1.738 -5.829 -1.669 1.00 0.17 O ATOM 84 CB CYS A 5 -0.962 -3.173 -0.872 1.00 0.09 C ATOM 85 SG CYS A 5 0.753 -3.709 -1.028 1.00 0.11 S ATOM 0 HA CYS A 5 -1.461 -2.830 -2.917 1.00 0.08 H new ATOM 0 HB2 CYS A 5 -0.981 -2.101 -0.674 1.00 0.09 H new ATOM 0 HB3 CYS A 5 -1.409 -3.665 -0.008 1.00 0.09 H new ATOM 0 HG CYS A 5 1.060 -4.478 -0.026 1.00 0.11 H new ATOM 90 N THR A 6 -1.478 -5.146 -3.799 1.00 0.19 N ATOM 91 CA THR A 6 -1.389 -6.487 -4.343 1.00 0.27 C ATOM 92 C THR A 6 0.054 -6.976 -4.368 1.00 0.28 C ATOM 93 O THR A 6 0.393 -7.906 -5.098 1.00 0.55 O ATOM 94 CB THR A 6 -1.980 -6.534 -5.764 1.00 0.36 C ATOM 95 OG1 THR A 6 -1.492 -5.425 -6.535 1.00 1.49 O ATOM 96 CG2 THR A 6 -3.501 -6.496 -5.718 1.00 1.25 C ATOM 0 H THR A 6 -1.379 -4.405 -4.493 1.00 0.19 H new ATOM 0 HA THR A 6 -1.966 -7.146 -3.694 1.00 0.27 H new ATOM 0 HB THR A 6 -1.669 -7.467 -6.233 1.00 0.36 H new ATOM 0 HG1 THR A 6 -1.871 -5.463 -7.438 1.00 1.49 H new ATOM 0 HG21 THR A 6 -3.897 -6.530 -6.733 1.00 1.25 H new ATOM 0 HG22 THR A 6 -3.870 -7.354 -5.156 1.00 1.25 H new ATOM 0 HG23 THR A 6 -3.827 -5.577 -5.232 1.00 1.25 H new ATOM 104 N TRP A 7 0.899 -6.342 -3.565 1.00 0.14 N ATOM 105 CA TRP A 7 2.298 -6.714 -3.478 1.00 0.13 C ATOM 106 C TRP A 7 2.430 -8.082 -2.812 1.00 0.14 C ATOM 107 O TRP A 7 2.192 -8.218 -1.609 1.00 0.15 O ATOM 108 CB TRP A 7 3.068 -5.658 -2.684 1.00 0.17 C ATOM 109 CG TRP A 7 4.553 -5.742 -2.846 1.00 0.25 C ATOM 110 CD1 TRP A 7 5.311 -5.061 -3.752 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.463 -6.539 -2.082 1.00 0.30 C ATOM 112 NE1 TRP A 7 6.635 -5.391 -3.605 1.00 0.41 N ATOM 113 CE2 TRP A 7 6.753 -6.297 -2.586 1.00 0.39 C ATOM 114 CE3 TRP A 7 5.312 -7.437 -1.024 1.00 0.33 C ATOM 115 CZ2 TRP A 7 7.885 -6.917 -2.065 1.00 0.48 C ATOM 116 CZ3 TRP A 7 6.435 -8.051 -0.509 1.00 0.43 C ATOM 117 CH2 TRP A 7 7.706 -7.790 -1.029 1.00 0.49 C ATOM 0 H TRP A 7 0.634 -5.563 -2.962 1.00 0.14 H new ATOM 0 HA TRP A 7 2.718 -6.772 -4.482 1.00 0.13 H new ATOM 0 HB2 TRP A 7 2.734 -4.668 -2.995 1.00 0.17 H new ATOM 0 HB3 TRP A 7 2.821 -5.760 -1.627 1.00 0.17 H new ATOM 0 HD1 TRP A 7 4.925 -4.363 -4.480 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.405 -5.022 -4.163 1.00 0.41 H new ATOM 0 HE3 TRP A 7 4.334 -7.647 -0.616 1.00 0.33 H new ATOM 0 HZ2 TRP A 7 8.868 -6.716 -2.465 1.00 0.48 H new ATOM 0 HZ3 TRP A 7 6.330 -8.746 0.311 1.00 0.43 H new ATOM 0 HH2 TRP A 7 8.564 -8.289 -0.603 1.00 0.49 H new ATOM 142 N CYS A 9 1.835 -11.441 -1.105 1.00 0.16 N ATOM 143 CA CYS A 9 0.650 -11.828 -0.330 1.00 0.17 C ATOM 144 C CYS A 9 0.291 -10.804 0.744 1.00 0.17 C ATOM 145 O CYS A 9 -0.309 -11.145 1.766 1.00 0.29 O ATOM 146 CB CYS A 9 1.040 -13.162 0.311 1.00 0.26 C ATOM 147 SG CYS A 9 2.820 -13.252 0.457 1.00 0.34 S ATOM 0 HA CYS A 9 -0.233 -11.895 -0.965 1.00 0.17 H new ATOM 0 HB2 CYS A 9 0.578 -13.255 1.294 1.00 0.26 H new ATOM 0 HB3 CYS A 9 0.671 -13.990 -0.294 1.00 0.26 H new ATOM 0 HG CYS A 9 3.363 -12.325 -0.275 1.00 0.34 H new ATOM 151 N CYS A 10 0.649 -9.545 0.505 1.00 0.10 N ATOM 152 CA CYS A 10 0.363 -8.478 1.452 1.00 0.11 C ATOM 153 C CYS A 10 -1.144 -8.276 1.597 1.00 0.16 C ATOM 154 O CYS A 10 -1.700 -8.488 2.675 1.00 0.23 O ATOM 155 CB CYS A 10 1.045 -7.187 1.004 1.00 0.10 C ATOM 156 SG CYS A 10 0.792 -5.775 2.100 1.00 0.12 S ATOM 0 H CYS A 10 1.138 -9.242 -0.337 1.00 0.10 H new ATOM 0 HA CYS A 10 0.758 -8.759 2.428 1.00 0.11 H new ATOM 0 HB2 CYS A 10 2.116 -7.371 0.913 1.00 0.10 H new ATOM 0 HB3 CYS A 10 0.681 -6.927 0.010 1.00 0.10 H new ATOM 0 HG CYS A 10 1.745 -4.909 1.919 1.00 0.12 H new ATOM 161 N GLY A 11 -1.798 -7.882 0.509 1.00 0.18 N ATOM 162 CA GLY A 11 -3.241 -7.722 0.520 1.00 0.26 C ATOM 163 C GLY A 11 -3.724 -6.758 1.586 1.00 0.26 C ATOM 164 O GLY A 11 -4.518 -7.125 2.453 1.00 0.50 O ATOM 0 H GLY A 11 -1.352 -7.670 -0.384 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -3.569 -7.368 -0.457 1.00 0.26 H new ATOM 0 HA3 GLY A 11 -3.707 -8.694 0.679 1.00 0.26 H new ATOM 168 N LYS A 12 -3.236 -5.530 1.528 1.00 0.17 N ATOM 169 CA LYS A 12 -3.648 -4.493 2.467 1.00 0.17 C ATOM 170 C LYS A 12 -4.552 -3.492 1.755 1.00 0.13 C ATOM 171 O LYS A 12 -4.245 -3.061 0.647 1.00 0.12 O ATOM 172 CB LYS A 12 -2.416 -3.789 3.050 1.00 0.22 C ATOM 173 CG LYS A 12 -2.730 -2.757 4.121 1.00 0.80 C ATOM 174 CD LYS A 12 -3.226 -3.396 5.407 1.00 0.90 C ATOM 175 CE LYS A 12 -3.506 -2.340 6.466 1.00 1.54 C ATOM 176 NZ LYS A 12 -4.026 -2.933 7.724 1.00 2.30 N1+ ATOM 0 H LYS A 12 -2.550 -5.223 0.838 1.00 0.17 H new ATOM 0 HA LYS A 12 -4.202 -4.947 3.288 1.00 0.17 H new ATOM 0 HB2 LYS A 12 -1.749 -4.541 3.472 1.00 0.22 H new ATOM 0 HB3 LYS A 12 -1.874 -3.301 2.240 1.00 0.22 H new ATOM 0 HG2 LYS A 12 -1.836 -2.170 4.331 1.00 0.80 H new ATOM 0 HG3 LYS A 12 -3.485 -2.065 3.746 1.00 0.80 H new ATOM 0 HD2 LYS A 12 -4.133 -3.966 5.208 1.00 0.90 H new ATOM 0 HD3 LYS A 12 -2.482 -4.100 5.778 1.00 0.90 H new ATOM 0 HE2 LYS A 12 -2.590 -1.788 6.678 1.00 1.54 H new ATOM 0 HE3 LYS A 12 -4.229 -1.622 6.079 1.00 1.54 H new ATOM 0 HZ1 LYS A 12 -4.203 -2.178 8.417 1.00 2.30 H new ATOM 0 HZ2 LYS A 12 -4.914 -3.438 7.529 1.00 2.30 H new ATOM 0 HZ3 LYS A 12 -3.326 -3.599 8.109 1.00 2.30 H new ATOM 190 N ARG A 13 -5.663 -3.129 2.380 1.00 0.15 N ATOM 191 CA ARG A 13 -6.652 -2.277 1.726 1.00 0.13 C ATOM 192 C ARG A 13 -6.701 -0.883 2.339 1.00 0.11 C ATOM 193 O ARG A 13 -6.509 -0.710 3.544 1.00 0.17 O ATOM 194 CB ARG A 13 -8.031 -2.929 1.784 1.00 0.20 C ATOM 195 CG ARG A 13 -8.139 -4.178 0.929 1.00 0.27 C ATOM 196 CD ARG A 13 -9.472 -4.877 1.130 1.00 0.37 C ATOM 197 NE ARG A 13 -9.627 -5.368 2.498 1.00 1.29 N ATOM 198 CZ ARG A 13 -10.792 -5.457 3.133 1.00 1.74 C ATOM 199 NH1 ARG A 13 -11.914 -5.084 2.529 1.00 1.63 N1+ ATOM 200 NH2 ARG A 13 -10.835 -5.921 4.375 1.00 2.85 N ATOM 0 H ARG A 13 -5.903 -3.407 3.331 1.00 0.15 H new ATOM 0 HA ARG A 13 -6.349 -2.165 0.685 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -8.262 -3.184 2.818 1.00 0.20 H new ATOM 0 HB3 ARG A 13 -8.781 -2.208 1.458 1.00 0.20 H new ATOM 0 HG2 ARG A 13 -8.021 -3.912 -0.122 1.00 0.27 H new ATOM 0 HG3 ARG A 13 -7.327 -4.862 1.178 1.00 0.27 H new ATOM 0 HD2 ARG A 13 -10.283 -4.187 0.898 1.00 0.37 H new ATOM 0 HD3 ARG A 13 -9.554 -5.711 0.433 1.00 0.37 H new ATOM 0 HE ARG A 13 -8.788 -5.661 2.998 1.00 1.29 H new ATOM 0 HH11 ARG A 13 -11.885 -4.727 1.574 1.00 1.63 H new ATOM 0 HH12 ARG A 13 -12.805 -5.154 3.020 1.00 1.63 H new ATOM 0 HH21 ARG A 13 -9.975 -6.209 4.842 1.00 2.85 H new ATOM 0 HH22 ARG A 13 -11.728 -5.990 4.863 1.00 2.85 H new ATOM 214 N PHE A 14 -6.955 0.105 1.487 1.00 0.08 N ATOM 215 CA PHE A 14 -7.000 1.503 1.894 1.00 0.07 C ATOM 216 C PHE A 14 -8.188 2.194 1.245 1.00 0.11 C ATOM 217 O PHE A 14 -8.771 1.683 0.287 1.00 0.21 O ATOM 218 CB PHE A 14 -5.711 2.214 1.470 1.00 0.09 C ATOM 219 CG PHE A 14 -4.479 1.487 1.890 1.00 0.11 C ATOM 220 CD1 PHE A 14 -3.823 0.656 1.006 1.00 0.13 C ATOM 221 CD2 PHE A 14 -3.973 1.646 3.167 1.00 0.13 C ATOM 222 CE1 PHE A 14 -2.678 -0.004 1.386 1.00 0.16 C ATOM 223 CE2 PHE A 14 -2.830 0.988 3.553 1.00 0.17 C ATOM 224 CZ PHE A 14 -2.213 0.119 2.674 1.00 0.17 C ATOM 0 H PHE A 14 -7.136 -0.042 0.494 1.00 0.08 H new ATOM 0 HA PHE A 14 -7.100 1.548 2.978 1.00 0.07 H new ATOM 0 HB2 PHE A 14 -5.706 2.330 0.386 1.00 0.09 H new ATOM 0 HB3 PHE A 14 -5.698 3.217 1.898 1.00 0.09 H new ATOM 0 HD1 PHE A 14 -4.212 0.523 0.007 1.00 0.13 H new ATOM 0 HD2 PHE A 14 -4.481 2.293 3.867 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.145 -0.617 0.674 1.00 0.16 H new ATOM 0 HE2 PHE A 14 -2.417 1.149 4.538 1.00 0.17 H new ATOM 0 HZ PHE A 14 -1.364 -0.464 2.999 1.00 0.17 H new ATOM 234 N THR A 15 -8.550 3.347 1.779 1.00 0.11 N ATOM 235 CA THR A 15 -9.616 4.150 1.213 1.00 0.13 C ATOM 236 C THR A 15 -9.034 5.349 0.477 1.00 0.14 C ATOM 237 O THR A 15 -9.731 6.046 -0.259 1.00 0.23 O ATOM 238 CB THR A 15 -10.573 4.645 2.312 1.00 0.15 C ATOM 239 OG1 THR A 15 -9.826 5.271 3.365 1.00 1.04 O ATOM 240 CG2 THR A 15 -11.392 3.495 2.882 1.00 1.14 C ATOM 0 H THR A 15 -8.117 3.749 2.610 1.00 0.11 H new ATOM 0 HA THR A 15 -10.173 3.526 0.515 1.00 0.13 H new ATOM 0 HB THR A 15 -11.256 5.369 1.867 1.00 0.15 H new ATOM 0 HG1 THR A 15 -10.441 5.585 4.060 1.00 1.04 H new ATOM 0 HG21 THR A 15 -12.060 3.873 3.656 1.00 1.14 H new ATOM 0 HG22 THR A 15 -11.981 3.038 2.086 1.00 1.14 H new ATOM 0 HG23 THR A 15 -10.723 2.750 3.312 1.00 1.14 H new ATOM 248 N ARG A 16 -7.744 5.576 0.681 1.00 0.12 N ATOM 249 CA ARG A 16 -7.071 6.734 0.115 1.00 0.15 C ATOM 250 C ARG A 16 -5.893 6.294 -0.750 1.00 0.12 C ATOM 251 O ARG A 16 -5.091 5.445 -0.351 1.00 0.11 O ATOM 252 CB ARG A 16 -6.595 7.661 1.241 1.00 0.24 C ATOM 253 CG ARG A 16 -7.695 8.035 2.223 1.00 0.41 C ATOM 254 CD ARG A 16 -7.232 9.079 3.230 1.00 1.07 C ATOM 255 NE ARG A 16 -6.106 8.619 4.046 1.00 1.91 N ATOM 256 CZ ARG A 16 -5.375 9.429 4.816 1.00 2.74 C ATOM 257 NH1 ARG A 16 -5.670 10.720 4.888 1.00 3.03 N1+ ATOM 258 NH2 ARG A 16 -4.356 8.953 5.520 1.00 3.72 N ATOM 0 H ARG A 16 -7.141 4.970 1.237 1.00 0.12 H new ATOM 0 HA ARG A 16 -7.773 7.279 -0.516 1.00 0.15 H new ATOM 0 HB2 ARG A 16 -5.784 7.175 1.783 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -6.185 8.571 0.803 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -8.556 8.418 1.674 1.00 0.41 H new ATOM 0 HG3 ARG A 16 -8.026 7.142 2.753 1.00 0.41 H new ATOM 0 HD2 ARG A 16 -6.944 9.986 2.699 1.00 1.07 H new ATOM 0 HD3 ARG A 16 -8.064 9.342 3.883 1.00 1.07 H new ATOM 0 HE ARG A 16 -5.868 7.627 4.025 1.00 1.91 H new ATOM 0 HH11 ARG A 16 -6.455 11.094 4.355 1.00 3.03 H new ATOM 0 HH12 ARG A 16 -5.112 11.339 5.476 1.00 3.03 H new ATOM 0 HH21 ARG A 16 -4.125 7.960 5.476 1.00 3.72 H new ATOM 0 HH22 ARG A 16 -3.804 9.580 6.105 1.00 3.72 H new ATOM 272 N SER A 17 -5.803 6.880 -1.941 1.00 0.15 N ATOM 273 CA SER A 17 -4.785 6.510 -2.920 1.00 0.17 C ATOM 274 C SER A 17 -3.383 6.872 -2.438 1.00 0.16 C ATOM 275 O SER A 17 -2.437 6.102 -2.620 1.00 0.20 O ATOM 276 CB SER A 17 -5.086 7.195 -4.254 1.00 0.24 C ATOM 277 OG SER A 17 -5.398 8.568 -4.065 1.00 0.81 O ATOM 0 H SER A 17 -6.430 7.621 -2.254 1.00 0.15 H new ATOM 0 HA SER A 17 -4.813 5.428 -3.052 1.00 0.17 H new ATOM 0 HB2 SER A 17 -4.225 7.102 -4.916 1.00 0.24 H new ATOM 0 HB3 SER A 17 -5.921 6.693 -4.744 1.00 0.24 H new ATOM 0 HG SER A 17 -5.585 8.983 -4.933 1.00 0.81 H new ATOM 283 N ASP A 18 -3.255 8.039 -1.813 1.00 0.16 N ATOM 284 CA ASP A 18 -1.976 8.475 -1.257 1.00 0.22 C ATOM 285 C ASP A 18 -1.551 7.558 -0.124 1.00 0.15 C ATOM 286 O ASP A 18 -0.361 7.419 0.164 1.00 0.16 O ATOM 287 CB ASP A 18 -2.051 9.918 -0.742 1.00 0.34 C ATOM 288 CG ASP A 18 -2.229 10.937 -1.849 1.00 0.98 C ATOM 289 OD1 ASP A 18 -1.226 11.292 -2.502 1.00 1.69 O ATOM 290 OD2 ASP A 18 -3.374 11.390 -2.072 1.00 1.12 O1- ATOM 0 H ASP A 18 -4.020 8.700 -1.678 1.00 0.16 H new ATOM 0 HA ASP A 18 -1.239 8.431 -2.059 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -2.881 10.004 -0.041 1.00 0.34 H new ATOM 0 HB3 ASP A 18 -1.140 10.147 -0.188 1.00 0.34 H new ATOM 295 N GLU A 19 -2.531 6.919 0.503 1.00 0.11 N ATOM 296 CA GLU A 19 -2.270 6.005 1.599 1.00 0.10 C ATOM 297 C GLU A 19 -1.658 4.722 1.061 1.00 0.08 C ATOM 298 O GLU A 19 -0.710 4.188 1.633 1.00 0.10 O ATOM 299 CB GLU A 19 -3.561 5.687 2.353 1.00 0.12 C ATOM 300 CG GLU A 19 -3.327 5.020 3.692 1.00 0.17 C ATOM 301 CD GLU A 19 -2.741 5.968 4.710 1.00 1.01 C ATOM 302 OE1 GLU A 19 -1.517 6.217 4.672 1.00 1.86 O ATOM 303 OE2 GLU A 19 -3.506 6.474 5.553 1.00 1.13 O1- ATOM 0 H GLU A 19 -3.518 7.020 0.267 1.00 0.11 H new ATOM 0 HA GLU A 19 -1.573 6.478 2.290 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.119 6.610 2.508 1.00 0.12 H new ATOM 0 HB3 GLU A 19 -4.183 5.038 1.736 1.00 0.12 H new ATOM 0 HG2 GLU A 19 -4.271 4.624 4.068 1.00 0.17 H new ATOM 0 HG3 GLU A 19 -2.656 4.172 3.560 1.00 0.17 H new ATOM 310 N LEU A 20 -2.214 4.238 -0.045 1.00 0.08 N ATOM 311 CA LEU A 20 -1.675 3.068 -0.730 1.00 0.10 C ATOM 312 C LEU A 20 -0.236 3.315 -1.165 1.00 0.10 C ATOM 313 O LEU A 20 0.637 2.473 -0.959 1.00 0.11 O ATOM 314 CB LEU A 20 -2.537 2.715 -1.946 1.00 0.12 C ATOM 315 CG LEU A 20 -1.940 1.650 -2.874 1.00 0.14 C ATOM 316 CD1 LEU A 20 -1.781 0.326 -2.146 1.00 0.15 C ATOM 317 CD2 LEU A 20 -2.798 1.475 -4.116 1.00 0.20 C ATOM 0 H LEU A 20 -3.041 4.640 -0.487 1.00 0.08 H new ATOM 0 HA LEU A 20 -1.689 2.230 -0.033 1.00 0.10 H new ATOM 0 HB2 LEU A 20 -3.509 2.367 -1.595 1.00 0.12 H new ATOM 0 HB3 LEU A 20 -2.713 3.622 -2.524 1.00 0.12 H new ATOM 0 HG LEU A 20 -0.952 1.990 -3.185 1.00 0.14 H new ATOM 0 HD11 LEU A 20 -1.356 -0.414 -2.825 1.00 0.15 H new ATOM 0 HD12 LEU A 20 -1.117 0.458 -1.291 1.00 0.15 H new ATOM 0 HD13 LEU A 20 -2.755 -0.018 -1.799 1.00 0.15 H new ATOM 0 HD21 LEU A 20 -2.355 0.715 -4.760 1.00 0.20 H new ATOM 0 HD22 LEU A 20 -3.801 1.164 -3.824 1.00 0.20 H new ATOM 0 HD23 LEU A 20 -2.854 2.420 -4.656 1.00 0.20 H new ATOM 329 N GLN A 21 0.004 4.477 -1.762 1.00 0.12 N ATOM 330 CA GLN A 21 1.345 4.837 -2.205 1.00 0.16 C ATOM 331 C GLN A 21 2.300 4.902 -1.016 1.00 0.13 C ATOM 332 O GLN A 21 3.400 4.349 -1.057 1.00 0.14 O ATOM 333 CB GLN A 21 1.327 6.183 -2.937 1.00 0.21 C ATOM 334 CG GLN A 21 0.387 6.220 -4.131 1.00 1.16 C ATOM 335 CD GLN A 21 0.678 5.133 -5.150 1.00 1.70 C ATOM 336 OE1 GLN A 21 1.818 4.690 -5.306 1.00 2.24 O ATOM 337 NE2 GLN A 21 -0.353 4.705 -5.857 1.00 2.40 N ATOM 0 H GLN A 21 -0.709 5.182 -1.950 1.00 0.12 H new ATOM 0 HA GLN A 21 1.694 4.069 -2.895 1.00 0.16 H new ATOM 0 HB2 GLN A 21 1.037 6.964 -2.234 1.00 0.21 H new ATOM 0 HB3 GLN A 21 2.337 6.416 -3.274 1.00 0.21 H new ATOM 0 HG2 GLN A 21 -0.640 6.116 -3.781 1.00 1.16 H new ATOM 0 HG3 GLN A 21 0.462 7.194 -4.615 1.00 1.16 H new ATOM 0 HE21 GLN A 21 -1.280 5.098 -5.696 1.00 2.40 H new ATOM 0 HE22 GLN A 21 -0.222 3.981 -6.564 1.00 2.40 H new ATOM 346 N ARG A 22 1.854 5.570 0.045 1.00 0.13 N ATOM 347 CA ARG A 22 2.625 5.685 1.278 1.00 0.14 C ATOM 348 C ARG A 22 2.978 4.301 1.814 1.00 0.09 C ATOM 349 O ARG A 22 4.136 4.015 2.124 1.00 0.11 O ATOM 350 CB ARG A 22 1.814 6.468 2.315 1.00 0.21 C ATOM 351 CG ARG A 22 2.489 6.614 3.669 1.00 0.35 C ATOM 352 CD ARG A 22 1.620 7.419 4.628 1.00 0.50 C ATOM 353 NE ARG A 22 1.471 8.806 4.190 1.00 1.17 N ATOM 354 CZ ARG A 22 0.301 9.420 3.990 1.00 1.79 C ATOM 355 NH1 ARG A 22 -0.847 8.772 4.157 1.00 1.82 N1+ ATOM 356 NH2 ARG A 22 0.281 10.691 3.612 1.00 2.56 N ATOM 0 H ARG A 22 0.952 6.045 0.074 1.00 0.13 H new ATOM 0 HA ARG A 22 3.553 6.218 1.072 1.00 0.14 H new ATOM 0 HB2 ARG A 22 1.606 7.462 1.919 1.00 0.21 H new ATOM 0 HB3 ARG A 22 0.853 5.973 2.455 1.00 0.21 H new ATOM 0 HG2 ARG A 22 2.684 5.628 4.090 1.00 0.35 H new ATOM 0 HG3 ARG A 22 3.454 7.106 3.547 1.00 0.35 H new ATOM 0 HD2 ARG A 22 0.637 6.954 4.705 1.00 0.50 H new ATOM 0 HD3 ARG A 22 2.062 7.398 5.624 1.00 0.50 H new ATOM 0 HE ARG A 22 2.322 9.344 4.025 1.00 1.17 H new ATOM 0 HH11 ARG A 22 -0.843 7.793 4.442 1.00 1.82 H new ATOM 0 HH12 ARG A 22 -1.732 9.254 4.001 1.00 1.82 H new ATOM 0 HH21 ARG A 22 1.156 11.196 3.475 1.00 2.56 H new ATOM 0 HH22 ARG A 22 -0.610 11.163 3.458 1.00 2.56 H new ATOM 370 N HIS A 23 1.971 3.440 1.889 1.00 0.07 N ATOM 371 CA HIS A 23 2.151 2.088 2.386 1.00 0.08 C ATOM 372 C HIS A 23 3.135 1.313 1.518 1.00 0.08 C ATOM 373 O HIS A 23 4.060 0.693 2.035 1.00 0.10 O ATOM 374 CB HIS A 23 0.802 1.354 2.447 1.00 0.12 C ATOM 375 CG HIS A 23 0.931 -0.138 2.535 1.00 0.11 C ATOM 376 ND1 HIS A 23 0.942 -0.869 3.720 1.00 0.14 N ATOM 377 CD2 HIS A 23 1.129 -1.032 1.539 1.00 0.11 C ATOM 378 CE1 HIS A 23 1.170 -2.160 3.398 1.00 0.14 C ATOM 379 NE2 HIS A 23 1.283 -2.271 2.100 1.00 0.11 N ATOM 0 H HIS A 23 1.015 3.660 1.609 1.00 0.07 H new ATOM 0 HA HIS A 23 2.562 2.151 3.393 1.00 0.08 H new ATOM 0 HB2 HIS A 23 0.242 1.713 3.310 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.220 1.608 1.561 1.00 0.12 H new ATOM 0 HD1 HIS A 23 0.803 -0.497 4.660 1.00 0.14 H new ATOM 0 HD2 HIS A 23 1.160 -0.807 0.483 1.00 0.11 H new ATOM 0 HE1 HIS A 23 1.247 -2.975 4.103 1.00 0.14 H new ATOM 387 N LYS A 24 2.938 1.350 0.208 1.00 0.10 N ATOM 388 CA LYS A 24 3.740 0.542 -0.704 1.00 0.18 C ATOM 389 C LYS A 24 5.223 0.899 -0.616 1.00 0.14 C ATOM 390 O LYS A 24 6.089 0.085 -0.953 1.00 0.16 O ATOM 391 CB LYS A 24 3.232 0.682 -2.141 1.00 0.29 C ATOM 392 CG LYS A 24 3.948 -0.233 -3.121 1.00 0.43 C ATOM 393 CD LYS A 24 3.191 -0.369 -4.432 1.00 1.11 C ATOM 394 CE LYS A 24 2.978 0.973 -5.115 1.00 1.80 C ATOM 395 NZ LYS A 24 2.396 0.807 -6.472 1.00 2.17 N1+ ATOM 0 H LYS A 24 2.232 1.929 -0.248 1.00 0.10 H new ATOM 0 HA LYS A 24 3.635 -0.500 -0.401 1.00 0.18 H new ATOM 0 HB2 LYS A 24 2.164 0.465 -2.165 1.00 0.29 H new ATOM 0 HB3 LYS A 24 3.354 1.716 -2.464 1.00 0.29 H new ATOM 0 HG2 LYS A 24 4.946 0.157 -3.318 1.00 0.43 H new ATOM 0 HG3 LYS A 24 4.074 -1.218 -2.671 1.00 0.43 H new ATOM 0 HD2 LYS A 24 3.741 -1.031 -5.100 1.00 1.11 H new ATOM 0 HD3 LYS A 24 2.224 -0.837 -4.245 1.00 1.11 H new ATOM 0 HE2 LYS A 24 2.317 1.591 -4.507 1.00 1.80 H new ATOM 0 HE3 LYS A 24 3.929 1.500 -5.188 1.00 1.80 H new ATOM 0 HZ1 LYS A 24 2.264 1.741 -6.910 1.00 2.17 H new ATOM 0 HZ2 LYS A 24 3.039 0.238 -7.058 1.00 2.17 H new ATOM 0 HZ3 LYS A 24 1.477 0.326 -6.399 1.00 2.17 H new ATOM 409 N ARG A 25 5.524 2.096 -0.123 1.00 0.14 N ATOM 410 CA ARG A 25 6.913 2.509 0.041 1.00 0.18 C ATOM 411 C ARG A 25 7.609 1.705 1.139 1.00 0.10 C ATOM 412 O ARG A 25 8.828 1.779 1.288 1.00 0.14 O ATOM 413 CB ARG A 25 7.018 4.004 0.337 1.00 0.33 C ATOM 414 CG ARG A 25 6.481 4.881 -0.780 1.00 0.48 C ATOM 415 CD ARG A 25 6.823 6.340 -0.545 1.00 0.65 C ATOM 416 NE ARG A 25 8.262 6.584 -0.615 1.00 1.51 N ATOM 417 CZ ARG A 25 8.951 7.284 0.287 1.00 1.93 C ATOM 418 NH1 ARG A 25 8.340 7.828 1.335 1.00 1.52 N1+ ATOM 419 NH2 ARG A 25 10.256 7.447 0.129 1.00 3.06 N ATOM 0 H ARG A 25 4.834 2.789 0.167 1.00 0.14 H new ATOM 0 HA ARG A 25 7.419 2.309 -0.903 1.00 0.18 H new ATOM 0 HB2 ARG A 25 6.473 4.224 1.255 1.00 0.33 H new ATOM 0 HB3 ARG A 25 8.062 4.258 0.518 1.00 0.33 H new ATOM 0 HG2 ARG A 25 6.898 4.556 -1.733 1.00 0.48 H new ATOM 0 HG3 ARG A 25 5.399 4.765 -0.849 1.00 0.48 H new ATOM 0 HD2 ARG A 25 6.315 6.955 -1.287 1.00 0.65 H new ATOM 0 HD3 ARG A 25 6.451 6.647 0.432 1.00 0.65 H new ATOM 0 HE ARG A 25 8.773 6.193 -1.406 1.00 1.51 H new ATOM 0 HH11 ARG A 25 7.334 7.712 1.456 1.00 1.52 H new ATOM 0 HH12 ARG A 25 8.877 8.361 2.018 1.00 1.52 H new ATOM 0 HH21 ARG A 25 10.727 7.038 -0.678 1.00 3.06 H new ATOM 0 HH22 ARG A 25 10.790 7.981 0.815 1.00 3.06 H new ATOM 433 N THR A 26 6.842 0.940 1.911 1.00 0.09 N ATOM 434 CA THR A 26 7.427 0.059 2.911 1.00 0.14 C ATOM 435 C THR A 26 8.002 -1.185 2.242 1.00 0.15 C ATOM 436 O THR A 26 8.905 -1.830 2.777 1.00 0.24 O ATOM 437 CB THR A 26 6.411 -0.360 3.997 1.00 0.22 C ATOM 438 OG1 THR A 26 5.313 -1.077 3.413 1.00 0.24 O ATOM 439 CG2 THR A 26 5.884 0.854 4.749 1.00 0.26 C ATOM 0 H THR A 26 5.823 0.914 1.863 1.00 0.09 H new ATOM 0 HA THR A 26 8.222 0.620 3.403 1.00 0.14 H new ATOM 0 HB THR A 26 6.930 -1.011 4.701 1.00 0.22 H new ATOM 0 HG1 THR A 26 4.603 -0.447 3.171 1.00 0.24 H new ATOM 0 HG21 THR A 26 5.171 0.531 5.507 1.00 0.26 H new ATOM 0 HG22 THR A 26 6.714 1.373 5.229 1.00 0.26 H new ATOM 0 HG23 THR A 26 5.390 1.529 4.050 1.00 0.26 H new ATOM 447 N HIS A 27 7.475 -1.515 1.066 1.00 0.13 N ATOM 448 CA HIS A 27 8.004 -2.619 0.278 1.00 0.17 C ATOM 449 C HIS A 27 9.075 -2.097 -0.662 1.00 0.19 C ATOM 450 O HIS A 27 10.238 -2.499 -0.603 1.00 0.29 O ATOM 451 CB HIS A 27 6.919 -3.291 -0.571 1.00 0.18 C ATOM 452 CG HIS A 27 5.705 -3.752 0.169 1.00 0.16 C ATOM 453 ND1 HIS A 27 5.698 -4.739 1.151 1.00 0.19 N ATOM 454 CD2 HIS A 27 4.417 -3.364 0.018 1.00 0.13 C ATOM 455 CE1 HIS A 27 4.421 -4.912 1.547 1.00 0.18 C ATOM 456 NE2 HIS A 27 3.642 -4.098 0.882 1.00 0.14 N ATOM 0 H HIS A 27 6.683 -1.033 0.640 1.00 0.13 H new ATOM 0 HA HIS A 27 8.408 -3.352 0.976 1.00 0.17 H new ATOM 0 HB2 HIS A 27 6.605 -2.591 -1.345 1.00 0.18 H new ATOM 0 HB3 HIS A 27 7.360 -4.150 -1.077 1.00 0.18 H new ATOM 0 HD1 HIS A 27 6.512 -5.241 1.507 1.00 0.19 H new ATOM 0 HD2 HIS A 27 4.060 -2.607 -0.665 1.00 0.13 H new ATOM 0 HE1 HIS A 27 4.092 -5.615 2.298 1.00 0.18 H new