USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=11 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 -130:sc= 0.292 USER MOD Set 1.2: A 10 CYS SG : rot 158:sc= 0.46 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -1.11 X(o=-0.47,f=-0.89) USER MOD Set 1.4: A 27 HIS : no HE2:sc= -0.121 K(o=-0.47,f=-1.2) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00532 USER MOD Single : A 9 CYS SG : rot -3:sc= 0.692 USER MOD Single : A 12 LYS NZ :NH3+ -141:sc= 0.107 (180deg=-0.0383) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00373 USER MOD Single : A 17 SER OG : rot 180:sc= 0.012 USER MOD Single : A 21 GLN : amide:sc= -0.197 K(o=-0.2,f=-0.85) USER MOD Single : A 24 LYS NZ :NH3+ -165:sc= -0.0595 (180deg=-0.271) USER MOD Single : A 26 THR OG1 : rot -87:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 5 -3.176 -3.150 -1.774 1.00 0.07 N ATOM 81 CA CYS A 5 -1.771 -3.401 -2.035 1.00 0.08 C ATOM 82 C CYS A 5 -1.595 -4.824 -2.542 1.00 0.13 C ATOM 83 O CYS A 5 -1.724 -5.788 -1.781 1.00 0.17 O ATOM 84 CB CYS A 5 -0.939 -3.176 -0.775 1.00 0.09 C ATOM 85 SG CYS A 5 0.803 -3.612 -0.959 1.00 0.11 S ATOM 0 HA CYS A 5 -1.422 -2.704 -2.797 1.00 0.08 H new ATOM 0 HB2 CYS A 5 -1.012 -2.128 -0.486 1.00 0.09 H new ATOM 0 HB3 CYS A 5 -1.366 -3.762 0.039 1.00 0.09 H new ATOM 0 HG CYS A 5 1.162 -4.387 0.021 1.00 0.11 H new ATOM 90 N THR A 6 -1.299 -4.948 -3.823 1.00 0.19 N ATOM 91 CA THR A 6 -1.244 -6.244 -4.471 1.00 0.27 C ATOM 92 C THR A 6 0.177 -6.799 -4.496 1.00 0.28 C ATOM 93 O THR A 6 0.518 -7.629 -5.342 1.00 0.55 O ATOM 94 CB THR A 6 -1.803 -6.155 -5.902 1.00 0.36 C ATOM 95 OG1 THR A 6 -1.207 -5.049 -6.598 1.00 1.49 O ATOM 96 CG2 THR A 6 -3.315 -5.989 -5.881 1.00 1.25 C ATOM 0 H THR A 6 -1.092 -4.161 -4.438 1.00 0.19 H new ATOM 0 HA THR A 6 -1.861 -6.929 -3.889 1.00 0.27 H new ATOM 0 HB THR A 6 -1.559 -7.082 -6.420 1.00 0.36 H new ATOM 0 HG1 THR A 6 -1.568 -5.002 -7.508 1.00 1.49 H new ATOM 0 HG21 THR A 6 -3.689 -5.928 -6.903 1.00 1.25 H new ATOM 0 HG22 THR A 6 -3.768 -6.844 -5.379 1.00 1.25 H new ATOM 0 HG23 THR A 6 -3.573 -5.075 -5.345 1.00 1.25 H new ATOM 104 N TRP A 7 1.003 -6.337 -3.563 1.00 0.14 N ATOM 105 CA TRP A 7 2.360 -6.835 -3.432 1.00 0.13 C ATOM 106 C TRP A 7 2.331 -8.252 -2.861 1.00 0.14 C ATOM 107 O TRP A 7 2.106 -8.430 -1.664 1.00 0.15 O ATOM 108 CB TRP A 7 3.177 -5.910 -2.527 1.00 0.17 C ATOM 109 CG TRP A 7 4.648 -6.192 -2.547 1.00 0.25 C ATOM 110 CD1 TRP A 7 5.543 -5.758 -3.477 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.400 -6.956 -1.593 1.00 0.30 C ATOM 112 NE1 TRP A 7 6.803 -6.204 -3.167 1.00 0.41 N ATOM 113 CE2 TRP A 7 6.742 -6.941 -2.014 1.00 0.39 C ATOM 114 CE3 TRP A 7 5.071 -7.650 -0.426 1.00 0.33 C ATOM 115 CZ2 TRP A 7 7.750 -7.593 -1.309 1.00 0.48 C ATOM 116 CZ3 TRP A 7 6.074 -8.296 0.271 1.00 0.43 C ATOM 117 CH2 TRP A 7 7.399 -8.262 -0.172 1.00 0.49 C ATOM 0 H TRP A 7 0.752 -5.616 -2.886 1.00 0.14 H new ATOM 0 HA TRP A 7 2.832 -6.858 -4.414 1.00 0.13 H new ATOM 0 HB2 TRP A 7 3.010 -4.877 -2.833 1.00 0.17 H new ATOM 0 HB3 TRP A 7 2.812 -6.003 -1.504 1.00 0.17 H new ATOM 0 HD1 TRP A 7 5.297 -5.150 -4.335 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.648 -6.017 -3.707 1.00 0.41 H new ATOM 0 HE3 TRP A 7 4.050 -7.681 -0.075 1.00 0.33 H new ATOM 0 HZ2 TRP A 7 8.775 -7.570 -1.650 1.00 0.48 H new ATOM 0 HZ3 TRP A 7 5.830 -8.836 1.174 1.00 0.43 H new ATOM 0 HH2 TRP A 7 8.160 -8.775 0.397 1.00 0.49 H new ATOM 142 N CYS A 9 1.684 -11.309 -1.145 1.00 0.16 N ATOM 143 CA CYS A 9 0.687 -11.780 -0.191 1.00 0.17 C ATOM 144 C CYS A 9 0.300 -10.722 0.840 1.00 0.17 C ATOM 145 O CYS A 9 -0.249 -11.045 1.892 1.00 0.29 O ATOM 146 CB CYS A 9 1.401 -12.957 0.498 1.00 0.26 C ATOM 147 SG CYS A 9 3.174 -12.899 0.160 1.00 0.34 S ATOM 0 HA CYS A 9 -0.250 -12.043 -0.682 1.00 0.17 H new ATOM 0 HB2 CYS A 9 1.227 -12.917 1.573 1.00 0.26 H new ATOM 0 HB3 CYS A 9 0.987 -13.901 0.143 1.00 0.26 H new ATOM 0 HG CYS A 9 3.431 -11.905 -0.637 1.00 0.34 H new ATOM 151 N CYS A 10 0.590 -9.462 0.544 1.00 0.10 N ATOM 152 CA CYS A 10 0.269 -8.377 1.457 1.00 0.11 C ATOM 153 C CYS A 10 -1.242 -8.177 1.520 1.00 0.16 C ATOM 154 O CYS A 10 -1.865 -8.461 2.544 1.00 0.23 O ATOM 155 CB CYS A 10 0.980 -7.098 1.017 1.00 0.10 C ATOM 156 SG CYS A 10 0.791 -5.698 2.141 1.00 0.12 S ATOM 0 H CYS A 10 1.046 -9.168 -0.320 1.00 0.10 H new ATOM 0 HA CYS A 10 0.617 -8.631 2.458 1.00 0.11 H new ATOM 0 HB2 CYS A 10 2.043 -7.312 0.902 1.00 0.10 H new ATOM 0 HB3 CYS A 10 0.604 -6.810 0.035 1.00 0.10 H new ATOM 0 HG CYS A 10 1.760 -4.853 1.948 1.00 0.12 H new ATOM 161 N GLY A 11 -1.826 -7.721 0.417 1.00 0.18 N ATOM 162 CA GLY A 11 -3.266 -7.566 0.336 1.00 0.26 C ATOM 163 C GLY A 11 -3.839 -6.672 1.418 1.00 0.26 C ATOM 164 O GLY A 11 -4.807 -7.040 2.087 1.00 0.50 O ATOM 0 H GLY A 11 -1.322 -7.454 -0.429 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -3.525 -7.154 -0.639 1.00 0.26 H new ATOM 0 HA3 GLY A 11 -3.734 -8.548 0.402 1.00 0.26 H new ATOM 168 N LYS A 12 -3.245 -5.504 1.598 1.00 0.17 N ATOM 169 CA LYS A 12 -3.758 -4.538 2.557 1.00 0.17 C ATOM 170 C LYS A 12 -4.576 -3.481 1.823 1.00 0.13 C ATOM 171 O LYS A 12 -4.150 -2.969 0.791 1.00 0.12 O ATOM 172 CB LYS A 12 -2.610 -3.896 3.343 1.00 0.22 C ATOM 173 CG LYS A 12 -3.063 -3.194 4.611 1.00 0.80 C ATOM 174 CD LYS A 12 -1.885 -2.845 5.504 1.00 0.90 C ATOM 175 CE LYS A 12 -2.344 -2.328 6.858 1.00 1.54 C ATOM 176 NZ LYS A 12 -3.126 -1.070 6.740 1.00 2.30 N1+ ATOM 0 H LYS A 12 -2.410 -5.202 1.095 1.00 0.17 H new ATOM 0 HA LYS A 12 -4.402 -5.049 3.272 1.00 0.17 H new ATOM 0 HB2 LYS A 12 -1.883 -4.666 3.603 1.00 0.22 H new ATOM 0 HB3 LYS A 12 -2.098 -3.178 2.702 1.00 0.22 H new ATOM 0 HG2 LYS A 12 -3.606 -2.285 4.351 1.00 0.80 H new ATOM 0 HG3 LYS A 12 -3.756 -3.835 5.155 1.00 0.80 H new ATOM 0 HD2 LYS A 12 -1.259 -3.727 5.643 1.00 0.90 H new ATOM 0 HD3 LYS A 12 -1.268 -2.091 5.016 1.00 0.90 H new ATOM 0 HE2 LYS A 12 -2.952 -3.088 7.348 1.00 1.54 H new ATOM 0 HE3 LYS A 12 -1.475 -2.156 7.493 1.00 1.54 H new ATOM 0 HZ1 LYS A 12 -2.874 -0.430 7.520 1.00 2.30 H new ATOM 0 HZ2 LYS A 12 -2.910 -0.611 5.832 1.00 2.30 H new ATOM 0 HZ3 LYS A 12 -4.142 -1.287 6.785 1.00 2.30 H new ATOM 190 N ARG A 13 -5.750 -3.173 2.348 1.00 0.15 N ATOM 191 CA ARG A 13 -6.702 -2.320 1.647 1.00 0.13 C ATOM 192 C ARG A 13 -6.802 -0.940 2.290 1.00 0.11 C ATOM 193 O ARG A 13 -6.788 -0.812 3.514 1.00 0.17 O ATOM 194 CB ARG A 13 -8.071 -2.994 1.633 1.00 0.20 C ATOM 195 CG ARG A 13 -8.058 -4.352 0.950 1.00 0.27 C ATOM 196 CD ARG A 13 -9.343 -5.123 1.201 1.00 0.37 C ATOM 197 NE ARG A 13 -10.523 -4.393 0.745 1.00 1.29 N ATOM 198 CZ ARG A 13 -11.740 -4.922 0.671 1.00 1.74 C ATOM 199 NH1 ARG A 13 -11.949 -6.174 1.063 1.00 1.63 N1+ ATOM 200 NH2 ARG A 13 -12.752 -4.193 0.219 1.00 2.85 N ATOM 0 H ARG A 13 -6.070 -3.501 3.260 1.00 0.15 H new ATOM 0 HA ARG A 13 -6.348 -2.180 0.626 1.00 0.13 H new ATOM 0 HB2 ARG A 13 -8.422 -3.113 2.658 1.00 0.20 H new ATOM 0 HB3 ARG A 13 -8.784 -2.345 1.125 1.00 0.20 H new ATOM 0 HG2 ARG A 13 -7.918 -4.218 -0.123 1.00 0.27 H new ATOM 0 HG3 ARG A 13 -7.209 -4.933 1.312 1.00 0.27 H new ATOM 0 HD2 ARG A 13 -9.293 -6.085 0.690 1.00 0.37 H new ATOM 0 HD3 ARG A 13 -9.437 -5.332 2.267 1.00 0.37 H new ATOM 0 HE ARG A 13 -10.406 -3.419 0.467 1.00 1.29 H new ATOM 0 HH11 ARG A 13 -11.174 -6.732 1.422 1.00 1.63 H new ATOM 0 HH12 ARG A 13 -12.884 -6.577 1.005 1.00 1.63 H new ATOM 0 HH21 ARG A 13 -12.596 -3.228 -0.071 1.00 2.85 H new ATOM 0 HH22 ARG A 13 -13.686 -4.598 0.162 1.00 2.85 H new ATOM 214 N PHE A 14 -6.894 0.084 1.449 1.00 0.08 N ATOM 215 CA PHE A 14 -6.990 1.467 1.903 1.00 0.07 C ATOM 216 C PHE A 14 -8.141 2.172 1.195 1.00 0.11 C ATOM 217 O PHE A 14 -8.631 1.702 0.164 1.00 0.21 O ATOM 218 CB PHE A 14 -5.684 2.212 1.611 1.00 0.09 C ATOM 219 CG PHE A 14 -4.466 1.502 2.109 1.00 0.11 C ATOM 220 CD1 PHE A 14 -3.785 0.622 1.288 1.00 0.13 C ATOM 221 CD2 PHE A 14 -4.008 1.706 3.396 1.00 0.13 C ATOM 222 CE1 PHE A 14 -2.667 -0.042 1.741 1.00 0.16 C ATOM 223 CE2 PHE A 14 -2.889 1.045 3.856 1.00 0.17 C ATOM 224 CZ PHE A 14 -2.221 0.170 3.027 1.00 0.17 C ATOM 0 H PHE A 14 -6.904 -0.021 0.434 1.00 0.08 H new ATOM 0 HA PHE A 14 -7.172 1.466 2.978 1.00 0.07 H new ATOM 0 HB2 PHE A 14 -5.593 2.361 0.535 1.00 0.09 H new ATOM 0 HB3 PHE A 14 -5.730 3.201 2.067 1.00 0.09 H new ATOM 0 HD1 PHE A 14 -4.134 0.454 0.280 1.00 0.13 H new ATOM 0 HD2 PHE A 14 -4.531 2.390 4.048 1.00 0.13 H new ATOM 0 HE1 PHE A 14 -2.142 -0.726 1.091 1.00 0.16 H new ATOM 0 HE2 PHE A 14 -2.537 1.212 4.863 1.00 0.17 H new ATOM 0 HZ PHE A 14 -1.346 -0.351 3.386 1.00 0.17 H new ATOM 234 N THR A 15 -8.577 3.290 1.752 1.00 0.11 N ATOM 235 CA THR A 15 -9.633 4.087 1.148 1.00 0.13 C ATOM 236 C THR A 15 -9.055 5.278 0.394 1.00 0.14 C ATOM 237 O THR A 15 -9.783 6.036 -0.250 1.00 0.23 O ATOM 238 CB THR A 15 -10.613 4.596 2.218 1.00 0.15 C ATOM 239 OG1 THR A 15 -9.883 5.142 3.327 1.00 1.04 O ATOM 240 CG2 THR A 15 -11.524 3.477 2.703 1.00 1.14 C ATOM 0 H THR A 15 -8.214 3.668 2.627 1.00 0.11 H new ATOM 0 HA THR A 15 -10.166 3.444 0.447 1.00 0.13 H new ATOM 0 HB THR A 15 -11.233 5.373 1.770 1.00 0.15 H new ATOM 0 HG1 THR A 15 -10.512 5.466 4.005 1.00 1.04 H new ATOM 0 HG21 THR A 15 -12.206 3.865 3.459 1.00 1.14 H new ATOM 0 HG22 THR A 15 -12.098 3.085 1.863 1.00 1.14 H new ATOM 0 HG23 THR A 15 -10.921 2.678 3.135 1.00 1.14 H new ATOM 248 N ARG A 16 -7.742 5.435 0.472 1.00 0.12 N ATOM 249 CA ARG A 16 -7.069 6.569 -0.140 1.00 0.15 C ATOM 250 C ARG A 16 -5.839 6.103 -0.913 1.00 0.12 C ATOM 251 O ARG A 16 -5.081 5.247 -0.446 1.00 0.11 O ATOM 252 CB ARG A 16 -6.660 7.577 0.939 1.00 0.24 C ATOM 253 CG ARG A 16 -7.835 8.181 1.691 1.00 0.41 C ATOM 254 CD ARG A 16 -7.368 9.213 2.701 1.00 1.07 C ATOM 255 NE ARG A 16 -6.654 10.315 2.058 1.00 1.91 N ATOM 256 CZ ARG A 16 -5.540 10.865 2.537 1.00 2.74 C ATOM 257 NH1 ARG A 16 -5.018 10.436 3.682 1.00 3.03 N1+ ATOM 258 NH2 ARG A 16 -4.949 11.848 1.871 1.00 3.72 N ATOM 0 H ARG A 16 -7.120 4.788 0.956 1.00 0.12 H new ATOM 0 HA ARG A 16 -7.756 7.050 -0.836 1.00 0.15 H new ATOM 0 HB2 ARG A 16 -5.999 7.084 1.652 1.00 0.24 H new ATOM 0 HB3 ARG A 16 -6.086 8.379 0.475 1.00 0.24 H new ATOM 0 HG2 ARG A 16 -8.523 8.645 0.984 1.00 0.41 H new ATOM 0 HG3 ARG A 16 -8.387 7.392 2.202 1.00 0.41 H new ATOM 0 HD2 ARG A 16 -8.228 9.605 3.245 1.00 1.07 H new ATOM 0 HD3 ARG A 16 -6.717 8.736 3.434 1.00 1.07 H new ATOM 0 HE ARG A 16 -7.033 10.686 1.187 1.00 1.91 H new ATOM 0 HH11 ARG A 16 -5.471 9.682 4.198 1.00 3.03 H new ATOM 0 HH12 ARG A 16 -4.164 10.861 4.044 1.00 3.03 H new ATOM 0 HH21 ARG A 16 -5.348 12.181 0.993 1.00 3.72 H new ATOM 0 HH22 ARG A 16 -4.096 12.271 2.236 1.00 3.72 H new ATOM 272 N SER A 17 -5.648 6.682 -2.093 1.00 0.15 N ATOM 273 CA SER A 17 -4.555 6.306 -2.977 1.00 0.17 C ATOM 274 C SER A 17 -3.222 6.778 -2.414 1.00 0.16 C ATOM 275 O SER A 17 -2.206 6.098 -2.549 1.00 0.20 O ATOM 276 CB SER A 17 -4.784 6.902 -4.366 1.00 0.24 C ATOM 277 OG SER A 17 -5.105 8.280 -4.277 1.00 0.81 O ATOM 0 H SER A 17 -6.245 7.422 -2.461 1.00 0.15 H new ATOM 0 HA SER A 17 -4.527 5.219 -3.055 1.00 0.17 H new ATOM 0 HB2 SER A 17 -3.889 6.771 -4.975 1.00 0.24 H new ATOM 0 HB3 SER A 17 -5.591 6.368 -4.867 1.00 0.24 H new ATOM 0 HG SER A 17 -5.246 8.642 -5.177 1.00 0.81 H new ATOM 283 N ASP A 18 -3.244 7.946 -1.780 1.00 0.16 N ATOM 284 CA ASP A 18 -2.060 8.486 -1.114 1.00 0.22 C ATOM 285 C ASP A 18 -1.612 7.553 -0.002 1.00 0.15 C ATOM 286 O ASP A 18 -0.418 7.404 0.260 1.00 0.16 O ATOM 287 CB ASP A 18 -2.343 9.871 -0.525 1.00 0.34 C ATOM 288 CG ASP A 18 -2.654 10.914 -1.577 1.00 0.98 C ATOM 289 OD1 ASP A 18 -1.744 11.690 -1.944 1.00 1.69 O ATOM 290 OD2 ASP A 18 -3.803 10.956 -2.061 1.00 1.12 O1- ATOM 0 H ASP A 18 -4.071 8.540 -1.712 1.00 0.16 H new ATOM 0 HA ASP A 18 -1.270 8.575 -1.860 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -3.183 9.800 0.166 1.00 0.34 H new ATOM 0 HB3 ASP A 18 -1.479 10.196 0.055 1.00 0.34 H new ATOM 295 N GLU A 19 -2.581 6.907 0.631 1.00 0.11 N ATOM 296 CA GLU A 19 -2.304 6.023 1.748 1.00 0.10 C ATOM 297 C GLU A 19 -1.665 4.742 1.241 1.00 0.08 C ATOM 298 O GLU A 19 -0.684 4.257 1.808 1.00 0.10 O ATOM 299 CB GLU A 19 -3.589 5.705 2.511 1.00 0.12 C ATOM 300 CG GLU A 19 -3.339 5.312 3.953 1.00 0.17 C ATOM 301 CD GLU A 19 -2.698 6.436 4.736 1.00 1.01 C ATOM 302 OE1 GLU A 19 -1.454 6.524 4.745 1.00 1.86 O ATOM 303 OE2 GLU A 19 -3.434 7.226 5.365 1.00 1.13 O1- ATOM 0 H GLU A 19 -3.569 6.981 0.387 1.00 0.11 H new ATOM 0 HA GLU A 19 -1.615 6.522 2.429 1.00 0.10 H new ATOM 0 HB2 GLU A 19 -4.245 6.575 2.486 1.00 0.12 H new ATOM 0 HB3 GLU A 19 -4.114 4.895 2.005 1.00 0.12 H new ATOM 0 HG2 GLU A 19 -4.282 5.033 4.423 1.00 0.17 H new ATOM 0 HG3 GLU A 19 -2.695 4.433 3.984 1.00 0.17 H new ATOM 310 N LEU A 20 -2.227 4.208 0.163 1.00 0.08 N ATOM 311 CA LEU A 20 -1.672 3.034 -0.496 1.00 0.10 C ATOM 312 C LEU A 20 -0.259 3.315 -0.994 1.00 0.10 C ATOM 313 O LEU A 20 0.641 2.503 -0.812 1.00 0.11 O ATOM 314 CB LEU A 20 -2.563 2.605 -1.665 1.00 0.12 C ATOM 315 CG LEU A 20 -1.962 1.529 -2.577 1.00 0.14 C ATOM 316 CD1 LEU A 20 -1.694 0.252 -1.801 1.00 0.15 C ATOM 317 CD2 LEU A 20 -2.877 1.251 -3.758 1.00 0.20 C ATOM 0 H LEU A 20 -3.073 4.573 -0.275 1.00 0.08 H new ATOM 0 HA LEU A 20 -1.631 2.223 0.232 1.00 0.10 H new ATOM 0 HB2 LEU A 20 -3.507 2.235 -1.266 1.00 0.12 H new ATOM 0 HB3 LEU A 20 -2.794 3.483 -2.268 1.00 0.12 H new ATOM 0 HG LEU A 20 -1.012 1.903 -2.959 1.00 0.14 H new ATOM 0 HD11 LEU A 20 -1.268 -0.497 -2.469 1.00 0.15 H new ATOM 0 HD12 LEU A 20 -0.993 0.458 -0.992 1.00 0.15 H new ATOM 0 HD13 LEU A 20 -2.629 -0.123 -1.384 1.00 0.15 H new ATOM 0 HD21 LEU A 20 -2.431 0.485 -4.392 1.00 0.20 H new ATOM 0 HD22 LEU A 20 -3.844 0.904 -3.395 1.00 0.20 H new ATOM 0 HD23 LEU A 20 -3.013 2.165 -4.336 1.00 0.20 H new ATOM 329 N GLN A 21 -0.072 4.473 -1.610 1.00 0.12 N ATOM 330 CA GLN A 21 1.231 4.857 -2.135 1.00 0.16 C ATOM 331 C GLN A 21 2.247 4.971 -1.000 1.00 0.13 C ATOM 332 O GLN A 21 3.375 4.480 -1.106 1.00 0.14 O ATOM 333 CB GLN A 21 1.127 6.186 -2.888 1.00 0.21 C ATOM 334 CG GLN A 21 2.345 6.501 -3.740 1.00 1.16 C ATOM 335 CD GLN A 21 2.566 5.475 -4.836 1.00 1.70 C ATOM 336 OE1 GLN A 21 1.616 4.868 -5.337 1.00 2.24 O ATOM 337 NE2 GLN A 21 3.816 5.275 -5.222 1.00 2.40 N ATOM 0 H GLN A 21 -0.807 5.164 -1.759 1.00 0.12 H new ATOM 0 HA GLN A 21 1.568 4.087 -2.829 1.00 0.16 H new ATOM 0 HB2 GLN A 21 0.244 6.164 -3.526 1.00 0.21 H new ATOM 0 HB3 GLN A 21 0.980 6.991 -2.168 1.00 0.21 H new ATOM 0 HG2 GLN A 21 2.226 7.487 -4.188 1.00 1.16 H new ATOM 0 HG3 GLN A 21 3.229 6.545 -3.103 1.00 1.16 H new ATOM 0 HE21 GLN A 21 4.575 5.797 -4.783 1.00 2.40 H new ATOM 0 HE22 GLN A 21 4.021 4.599 -5.958 1.00 2.40 H new ATOM 346 N ARG A 22 1.828 5.607 0.092 1.00 0.13 N ATOM 347 CA ARG A 22 2.671 5.750 1.273 1.00 0.14 C ATOM 348 C ARG A 22 3.037 4.375 1.822 1.00 0.09 C ATOM 349 O ARG A 22 4.203 4.092 2.098 1.00 0.11 O ATOM 350 CB ARG A 22 1.948 6.578 2.342 1.00 0.21 C ATOM 351 CG ARG A 22 2.770 6.826 3.595 1.00 0.35 C ATOM 352 CD ARG A 22 2.023 7.726 4.564 1.00 0.50 C ATOM 353 NE ARG A 22 2.794 7.998 5.775 1.00 1.17 N ATOM 354 CZ ARG A 22 2.710 9.131 6.474 1.00 1.79 C ATOM 355 NH1 ARG A 22 1.891 10.101 6.079 1.00 1.82 N1+ ATOM 356 NH2 ARG A 22 3.440 9.288 7.570 1.00 2.56 N ATOM 0 H ARG A 22 0.905 6.033 0.182 1.00 0.13 H new ATOM 0 HA ARG A 22 3.587 6.270 0.993 1.00 0.14 H new ATOM 0 HB2 ARG A 22 1.663 7.538 1.912 1.00 0.21 H new ATOM 0 HB3 ARG A 22 1.026 6.067 2.620 1.00 0.21 H new ATOM 0 HG2 ARG A 22 3.000 5.876 4.078 1.00 0.35 H new ATOM 0 HG3 ARG A 22 3.721 7.285 3.326 1.00 0.35 H new ATOM 0 HD2 ARG A 22 1.782 8.667 4.070 1.00 0.50 H new ATOM 0 HD3 ARG A 22 1.077 7.258 4.836 1.00 0.50 H new ATOM 0 HE ARG A 22 3.436 7.278 6.106 1.00 1.17 H new ATOM 0 HH11 ARG A 22 1.325 9.980 5.239 1.00 1.82 H new ATOM 0 HH12 ARG A 22 1.829 10.966 6.616 1.00 1.82 H new ATOM 0 HH21 ARG A 22 4.065 8.543 7.878 1.00 2.56 H new ATOM 0 HH22 ARG A 22 3.377 10.154 8.105 1.00 2.56 H new ATOM 370 N HIS A 23 2.030 3.517 1.947 1.00 0.07 N ATOM 371 CA HIS A 23 2.234 2.156 2.421 1.00 0.08 C ATOM 372 C HIS A 23 3.183 1.398 1.495 1.00 0.08 C ATOM 373 O HIS A 23 4.086 0.711 1.958 1.00 0.10 O ATOM 374 CB HIS A 23 0.887 1.420 2.526 1.00 0.12 C ATOM 375 CG HIS A 23 1.027 -0.071 2.609 1.00 0.11 C ATOM 376 ND1 HIS A 23 1.112 -0.797 3.794 1.00 0.14 N ATOM 377 CD2 HIS A 23 1.180 -0.970 1.607 1.00 0.11 C ATOM 378 CE1 HIS A 23 1.335 -2.085 3.467 1.00 0.14 C ATOM 379 NE2 HIS A 23 1.379 -2.205 2.167 1.00 0.11 N ATOM 0 H HIS A 23 1.060 3.743 1.725 1.00 0.07 H new ATOM 0 HA HIS A 23 2.686 2.201 3.412 1.00 0.08 H new ATOM 0 HB2 HIS A 23 0.354 1.777 3.407 1.00 0.12 H new ATOM 0 HB3 HIS A 23 0.275 1.672 1.660 1.00 0.12 H new ATOM 0 HD1 HIS A 23 1.022 -0.422 4.738 1.00 0.14 H new ATOM 0 HD2 HIS A 23 1.150 -0.751 0.550 1.00 0.11 H new ATOM 0 HE1 HIS A 23 1.458 -2.894 4.172 1.00 0.14 H new ATOM 387 N LYS A 24 2.972 1.533 0.192 1.00 0.10 N ATOM 388 CA LYS A 24 3.755 0.805 -0.805 1.00 0.18 C ATOM 389 C LYS A 24 5.251 1.072 -0.644 1.00 0.14 C ATOM 390 O LYS A 24 6.086 0.221 -0.978 1.00 0.16 O ATOM 391 CB LYS A 24 3.306 1.194 -2.215 1.00 0.29 C ATOM 392 CG LYS A 24 3.830 0.273 -3.303 1.00 0.43 C ATOM 393 CD LYS A 24 3.239 -1.122 -3.177 1.00 1.11 C ATOM 394 CE LYS A 24 3.726 -2.042 -4.285 1.00 1.80 C ATOM 395 NZ LYS A 24 3.357 -1.533 -5.632 1.00 2.17 N1+ ATOM 0 H LYS A 24 2.259 2.145 -0.204 1.00 0.10 H new ATOM 0 HA LYS A 24 3.583 -0.260 -0.651 1.00 0.18 H new ATOM 0 HB2 LYS A 24 2.217 1.199 -2.250 1.00 0.29 H new ATOM 0 HB3 LYS A 24 3.637 2.212 -2.423 1.00 0.29 H new ATOM 0 HG2 LYS A 24 3.586 0.687 -4.281 1.00 0.43 H new ATOM 0 HG3 LYS A 24 4.917 0.217 -3.243 1.00 0.43 H new ATOM 0 HD2 LYS A 24 3.508 -1.545 -2.209 1.00 1.11 H new ATOM 0 HD3 LYS A 24 2.151 -1.060 -3.207 1.00 1.11 H new ATOM 0 HE2 LYS A 24 4.809 -2.146 -4.221 1.00 1.80 H new ATOM 0 HE3 LYS A 24 3.302 -3.036 -4.144 1.00 1.80 H new ATOM 0 HZ1 LYS A 24 3.474 -2.291 -6.334 1.00 2.17 H new ATOM 0 HZ2 LYS A 24 2.366 -1.218 -5.625 1.00 2.17 H new ATOM 0 HZ3 LYS A 24 3.973 -0.733 -5.881 1.00 2.17 H new ATOM 409 N ARG A 25 5.583 2.243 -0.101 1.00 0.14 N ATOM 410 CA ARG A 25 6.976 2.624 0.106 1.00 0.18 C ATOM 411 C ARG A 25 7.646 1.766 1.183 1.00 0.10 C ATOM 412 O ARG A 25 8.847 1.888 1.418 1.00 0.14 O ATOM 413 CB ARG A 25 7.089 4.104 0.478 1.00 0.33 C ATOM 414 CG ARG A 25 6.567 5.051 -0.593 1.00 0.48 C ATOM 415 CD ARG A 25 6.792 6.504 -0.205 1.00 0.65 C ATOM 416 NE ARG A 25 6.250 7.436 -1.194 1.00 1.51 N ATOM 417 CZ ARG A 25 6.289 8.763 -1.066 1.00 1.93 C ATOM 418 NH1 ARG A 25 6.863 9.313 -0.002 1.00 1.52 N1+ ATOM 419 NH2 ARG A 25 5.761 9.542 -2.004 1.00 3.06 N ATOM 0 H ARG A 25 4.905 2.942 0.203 1.00 0.14 H new ATOM 0 HA ARG A 25 7.496 2.453 -0.837 1.00 0.18 H new ATOM 0 HB2 ARG A 25 6.539 4.279 1.403 1.00 0.33 H new ATOM 0 HB3 ARG A 25 8.134 4.339 0.679 1.00 0.33 H new ATOM 0 HG2 ARG A 25 7.067 4.844 -1.539 1.00 0.48 H new ATOM 0 HG3 ARG A 25 5.503 4.875 -0.749 1.00 0.48 H new ATOM 0 HD2 ARG A 25 6.328 6.695 0.763 1.00 0.65 H new ATOM 0 HD3 ARG A 25 7.860 6.684 -0.087 1.00 0.65 H new ATOM 0 HE ARG A 25 5.816 7.048 -2.032 1.00 1.51 H new ATOM 0 HH11 ARG A 25 7.275 8.720 0.719 1.00 1.52 H new ATOM 0 HH12 ARG A 25 6.892 10.328 0.094 1.00 1.52 H new ATOM 0 HH21 ARG A 25 5.324 9.126 -2.826 1.00 3.06 H new ATOM 0 HH22 ARG A 25 5.793 10.556 -1.902 1.00 3.06 H new ATOM 433 N THR A 26 6.875 0.909 1.845 1.00 0.09 N ATOM 434 CA THR A 26 7.442 -0.023 2.809 1.00 0.14 C ATOM 435 C THR A 26 8.088 -1.199 2.086 1.00 0.15 C ATOM 436 O THR A 26 9.102 -1.739 2.535 1.00 0.24 O ATOM 437 CB THR A 26 6.387 -0.556 3.803 1.00 0.22 C ATOM 438 OG1 THR A 26 5.341 -1.245 3.104 1.00 0.24 O ATOM 439 CG2 THR A 26 5.792 0.576 4.629 1.00 0.26 C ATOM 0 H THR A 26 5.864 0.842 1.732 1.00 0.09 H new ATOM 0 HA THR A 26 8.191 0.527 3.378 1.00 0.14 H new ATOM 0 HB THR A 26 6.887 -1.252 4.476 1.00 0.22 H new ATOM 0 HG1 THR A 26 4.655 -0.603 2.825 1.00 0.24 H new ATOM 0 HG21 THR A 26 5.052 0.172 5.320 1.00 0.26 H new ATOM 0 HG22 THR A 26 6.583 1.070 5.192 1.00 0.26 H new ATOM 0 HG23 THR A 26 5.314 1.297 3.966 1.00 0.26 H new ATOM 447 N HIS A 27 7.508 -1.585 0.952 1.00 0.13 N ATOM 448 CA HIS A 27 8.047 -2.685 0.166 1.00 0.17 C ATOM 449 C HIS A 27 9.072 -2.160 -0.821 1.00 0.19 C ATOM 450 O HIS A 27 10.251 -2.502 -0.755 1.00 0.29 O ATOM 451 CB HIS A 27 6.959 -3.418 -0.628 1.00 0.18 C ATOM 452 CG HIS A 27 5.748 -3.815 0.154 1.00 0.16 C ATOM 453 ND1 HIS A 27 5.741 -4.751 1.185 1.00 0.19 N ATOM 454 CD2 HIS A 27 4.466 -3.409 0.005 1.00 0.13 C ATOM 455 CE1 HIS A 27 4.468 -4.878 1.612 1.00 0.18 C ATOM 456 NE2 HIS A 27 3.693 -4.085 0.920 1.00 0.14 N ATOM 0 H HIS A 27 6.670 -1.154 0.561 1.00 0.13 H new ATOM 0 HA HIS A 27 8.499 -3.384 0.870 1.00 0.17 H new ATOM 0 HB2 HIS A 27 6.644 -2.780 -1.453 1.00 0.18 H new ATOM 0 HB3 HIS A 27 7.396 -4.315 -1.067 1.00 0.18 H new ATOM 0 HD1 HIS A 27 6.552 -5.250 1.551 1.00 0.19 H new ATOM 0 HD2 HIS A 27 4.111 -2.680 -0.709 1.00 0.13 H new ATOM 0 HE1 HIS A 27 4.139 -5.534 2.404 1.00 0.18 H new