USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 207 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 172:sc= 0.0428 USER MOD Set 1.2: A 10 CYS SG : rot -141:sc= 0.237 USER MOD Set 1.3: A 23 HIS : no HE2:sc= -2.02 K(o=-1.8,f=-2.9!) USER MOD Set 1.4: A 27 HIS : no HE2:sc= -0.0309 K(o=-1.8,f=-2.5) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0157 USER MOD Single : A 8 SER OG : rot -81:sc= 0.414 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 166:sc= -0.0437 (180deg=-0.277) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.233 K(o=-0.23,f=-0.99) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 -11.867 2.183 0.992 1.00 0.46 N ATOM 28 CA PRO A 2 -12.019 1.268 2.128 1.00 0.34 C ATOM 29 C PRO A 2 -10.709 1.115 2.890 1.00 0.26 C ATOM 30 O PRO A 2 -10.680 1.149 4.122 1.00 0.36 O ATOM 31 CB PRO A 2 -12.433 -0.062 1.480 1.00 0.51 C ATOM 32 CG PRO A 2 -12.902 0.300 0.113 1.00 0.64 C ATOM 33 CD PRO A 2 -12.091 1.496 -0.290 1.00 0.62 C ATOM 0 HA PRO A 2 -12.746 1.626 2.857 1.00 0.34 H new ATOM 0 HB2 PRO A 2 -11.595 -0.757 1.438 1.00 0.51 H new ATOM 0 HB3 PRO A 2 -13.223 -0.550 2.051 1.00 0.51 H new ATOM 0 HG2 PRO A 2 -12.755 -0.526 -0.583 1.00 0.64 H new ATOM 0 HG3 PRO A 2 -13.967 0.531 0.113 1.00 0.64 H new ATOM 0 HD2 PRO A 2 -11.153 1.208 -0.764 1.00 0.62 H new ATOM 0 HD3 PRO A 2 -12.626 2.127 -1.000 1.00 0.62 H new ATOM 41 N PHE A 3 -9.629 0.955 2.141 1.00 0.17 N ATOM 42 CA PHE A 3 -8.292 0.899 2.701 1.00 0.16 C ATOM 43 C PHE A 3 -7.417 1.906 1.977 1.00 0.18 C ATOM 44 O PHE A 3 -7.549 2.084 0.767 1.00 0.22 O ATOM 45 CB PHE A 3 -7.717 -0.514 2.568 1.00 0.16 C ATOM 46 CG PHE A 3 -8.540 -1.547 3.279 1.00 0.19 C ATOM 47 CD1 PHE A 3 -9.531 -2.242 2.608 1.00 0.20 C ATOM 48 CD2 PHE A 3 -8.333 -1.812 4.621 1.00 0.27 C ATOM 49 CE1 PHE A 3 -10.300 -3.184 3.263 1.00 0.27 C ATOM 50 CE2 PHE A 3 -9.100 -2.754 5.281 1.00 0.34 C ATOM 51 CZ PHE A 3 -10.084 -3.441 4.600 1.00 0.33 C ATOM 0 H PHE A 3 -9.657 0.860 1.126 1.00 0.17 H new ATOM 0 HA PHE A 3 -8.326 1.146 3.762 1.00 0.16 H new ATOM 0 HB2 PHE A 3 -7.648 -0.775 1.512 1.00 0.16 H new ATOM 0 HB3 PHE A 3 -6.703 -0.527 2.967 1.00 0.16 H new ATOM 0 HD1 PHE A 3 -9.705 -2.046 1.560 1.00 0.20 H new ATOM 0 HD2 PHE A 3 -7.564 -1.277 5.159 1.00 0.27 H new ATOM 0 HE1 PHE A 3 -11.070 -3.719 2.728 1.00 0.27 H new ATOM 0 HE2 PHE A 3 -8.929 -2.952 6.329 1.00 0.34 H new ATOM 0 HZ PHE A 3 -10.684 -4.178 5.113 1.00 0.33 H new ATOM 80 N CYS A 5 -3.355 3.550 1.696 1.00 0.30 N ATOM 81 CA CYS A 5 -1.950 3.651 2.036 1.00 0.37 C ATOM 82 C CYS A 5 -1.604 5.104 2.310 1.00 0.50 C ATOM 83 O CYS A 5 -1.616 5.934 1.404 1.00 1.46 O ATOM 84 CB CYS A 5 -1.082 3.117 0.896 1.00 0.41 C ATOM 85 SG CYS A 5 0.692 3.296 1.182 1.00 0.53 S ATOM 0 HA CYS A 5 -1.756 3.052 2.926 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -1.311 2.063 0.742 1.00 0.41 H new ATOM 0 HB3 CYS A 5 -1.346 3.639 -0.024 1.00 0.41 H new ATOM 0 HG CYS A 5 1.347 2.670 0.250 1.00 0.53 H new ATOM 90 N THR A 6 -1.288 5.412 3.553 1.00 0.57 N ATOM 91 CA THR A 6 -1.041 6.784 3.945 1.00 0.58 C ATOM 92 C THR A 6 0.438 7.139 3.836 1.00 0.51 C ATOM 93 O THR A 6 0.899 8.117 4.421 1.00 0.63 O ATOM 94 CB THR A 6 -1.553 7.041 5.375 1.00 0.71 C ATOM 95 OG1 THR A 6 -1.165 5.964 6.243 1.00 1.08 O ATOM 96 CG2 THR A 6 -3.069 7.179 5.381 1.00 0.85 C ATOM 0 H THR A 6 -1.197 4.731 4.307 1.00 0.57 H new ATOM 0 HA THR A 6 -1.589 7.427 3.257 1.00 0.58 H new ATOM 0 HB THR A 6 -1.111 7.970 5.735 1.00 0.71 H new ATOM 0 HG1 THR A 6 -1.494 6.139 7.149 1.00 1.08 H new ATOM 0 HG21 THR A 6 -3.414 7.360 6.399 1.00 0.85 H new ATOM 0 HG22 THR A 6 -3.361 8.015 4.745 1.00 0.85 H new ATOM 0 HG23 THR A 6 -3.519 6.261 5.003 1.00 0.85 H new ATOM 104 N TRP A 7 1.178 6.344 3.072 1.00 0.39 N ATOM 105 CA TRP A 7 2.587 6.612 2.833 1.00 0.32 C ATOM 106 C TRP A 7 2.745 7.902 2.027 1.00 0.26 C ATOM 107 O TRP A 7 1.928 8.199 1.144 1.00 0.25 O ATOM 108 CB TRP A 7 3.224 5.442 2.082 1.00 0.27 C ATOM 109 CG TRP A 7 4.715 5.406 2.191 1.00 0.31 C ATOM 110 CD1 TRP A 7 5.613 6.128 1.464 1.00 0.34 C ATOM 111 CD2 TRP A 7 5.483 4.586 3.077 1.00 0.42 C ATOM 112 NE1 TRP A 7 6.892 5.815 1.849 1.00 0.43 N ATOM 113 CE2 TRP A 7 6.840 4.867 2.836 1.00 0.47 C ATOM 114 CE3 TRP A 7 5.153 3.641 4.050 1.00 0.54 C ATOM 115 CZ2 TRP A 7 7.864 4.238 3.534 1.00 0.60 C ATOM 116 CZ3 TRP A 7 6.171 3.016 4.742 1.00 0.67 C ATOM 117 CH2 TRP A 7 7.513 3.316 4.480 1.00 0.69 C ATOM 0 H TRP A 7 0.823 5.508 2.608 1.00 0.39 H new ATOM 0 HA TRP A 7 3.091 6.731 3.792 1.00 0.32 H new ATOM 0 HB2 TRP A 7 2.816 4.508 2.468 1.00 0.27 H new ATOM 0 HB3 TRP A 7 2.946 5.501 1.030 1.00 0.27 H new ATOM 0 HD1 TRP A 7 5.355 6.843 0.696 1.00 0.34 H new ATOM 0 HE1 TRP A 7 7.744 6.222 1.463 1.00 0.43 H new ATOM 0 HE3 TRP A 7 4.120 3.403 4.258 1.00 0.54 H new ATOM 0 HZ2 TRP A 7 8.900 4.469 3.336 1.00 0.60 H new ATOM 0 HZ3 TRP A 7 5.928 2.284 5.498 1.00 0.67 H new ATOM 0 HH2 TRP A 7 8.287 2.809 5.037 1.00 0.69 H new ATOM 128 N SER A 8 3.790 8.660 2.344 1.00 0.31 N ATOM 129 CA SER A 8 4.062 9.935 1.696 1.00 0.32 C ATOM 130 C SER A 8 4.230 9.757 0.189 1.00 0.24 C ATOM 131 O SER A 8 4.893 8.822 -0.265 1.00 0.25 O ATOM 132 CB SER A 8 5.323 10.569 2.298 1.00 0.44 C ATOM 133 OG SER A 8 5.564 11.865 1.776 1.00 1.21 O ATOM 0 H SER A 8 4.472 8.406 3.059 1.00 0.31 H new ATOM 0 HA SER A 8 3.212 10.596 1.867 1.00 0.32 H new ATOM 0 HB2 SER A 8 5.218 10.628 3.381 1.00 0.44 H new ATOM 0 HB3 SER A 8 6.183 9.930 2.095 1.00 0.44 H new ATOM 0 HG SER A 8 6.006 11.790 0.904 1.00 1.21 H new ATOM 139 N TYR A 9 3.598 10.654 -0.570 1.00 0.28 N ATOM 140 CA TYR A 9 3.662 10.661 -2.036 1.00 0.33 C ATOM 141 C TYR A 9 2.977 9.442 -2.642 1.00 0.32 C ATOM 142 O TYR A 9 3.090 9.192 -3.845 1.00 0.58 O ATOM 143 CB TYR A 9 5.110 10.736 -2.531 1.00 0.40 C ATOM 144 CG TYR A 9 5.874 11.930 -2.009 1.00 0.89 C ATOM 145 CD1 TYR A 9 7.043 11.765 -1.280 1.00 1.47 C ATOM 146 CD2 TYR A 9 5.424 13.222 -2.242 1.00 1.03 C ATOM 147 CE1 TYR A 9 7.743 12.852 -0.801 1.00 2.14 C ATOM 148 CE2 TYR A 9 6.119 14.314 -1.766 1.00 1.69 C ATOM 149 CZ TYR A 9 7.281 14.124 -1.053 1.00 2.23 C ATOM 150 OH TYR A 9 7.974 15.208 -0.571 1.00 2.92 O ATOM 0 H TYR A 9 3.023 11.402 -0.184 1.00 0.28 H new ATOM 0 HA TYR A 9 3.129 11.553 -2.364 1.00 0.33 H new ATOM 0 HB2 TYR A 9 5.632 9.826 -2.236 1.00 0.40 H new ATOM 0 HB3 TYR A 9 5.110 10.765 -3.621 1.00 0.40 H new ATOM 0 HD1 TYR A 9 7.411 10.769 -1.085 1.00 1.47 H new ATOM 0 HD2 TYR A 9 4.515 13.375 -2.805 1.00 1.03 H new ATOM 0 HE1 TYR A 9 8.649 12.706 -0.231 1.00 2.14 H new ATOM 0 HE2 TYR A 9 5.753 15.313 -1.952 1.00 1.69 H new ATOM 0 HH TYR A 9 7.517 16.033 -0.837 1.00 2.92 H new ATOM 160 N CYS A 10 2.271 8.680 -1.824 1.00 0.23 N ATOM 161 CA CYS A 10 1.560 7.520 -2.316 1.00 0.21 C ATOM 162 C CYS A 10 0.048 7.743 -2.241 1.00 0.16 C ATOM 163 O CYS A 10 -0.575 8.125 -3.235 1.00 0.21 O ATOM 164 CB CYS A 10 1.976 6.275 -1.534 1.00 0.27 C ATOM 165 SG CYS A 10 1.350 4.735 -2.229 1.00 0.27 S ATOM 0 H CYS A 10 2.177 8.845 -0.822 1.00 0.23 H new ATOM 0 HA CYS A 10 1.821 7.366 -3.363 1.00 0.21 H new ATOM 0 HB2 CYS A 10 3.064 6.229 -1.495 1.00 0.27 H new ATOM 0 HB3 CYS A 10 1.624 6.368 -0.507 1.00 0.27 H new ATOM 0 HG CYS A 10 1.003 3.934 -1.266 1.00 0.27 H new ATOM 170 N GLY A 11 -0.534 7.537 -1.062 1.00 0.18 N ATOM 171 CA GLY A 11 -1.971 7.714 -0.898 1.00 0.24 C ATOM 172 C GLY A 11 -2.796 6.825 -1.817 1.00 0.24 C ATOM 173 O GLY A 11 -3.856 7.232 -2.293 1.00 0.34 O ATOM 0 H GLY A 11 -0.039 7.251 -0.217 1.00 0.18 H new ATOM 0 HA2 GLY A 11 -2.240 7.504 0.137 1.00 0.24 H new ATOM 0 HA3 GLY A 11 -2.226 8.757 -1.088 1.00 0.24 H new ATOM 177 N LYS A 12 -2.314 5.615 -2.074 1.00 0.19 N ATOM 178 CA LYS A 12 -3.016 4.683 -2.946 1.00 0.20 C ATOM 179 C LYS A 12 -4.086 3.928 -2.160 1.00 0.21 C ATOM 180 O LYS A 12 -3.847 3.489 -1.035 1.00 0.25 O ATOM 181 CB LYS A 12 -2.019 3.710 -3.590 1.00 0.18 C ATOM 182 CG LYS A 12 -2.624 2.834 -4.674 1.00 0.22 C ATOM 183 CD LYS A 12 -1.548 2.129 -5.485 1.00 0.29 C ATOM 184 CE LYS A 12 -2.150 1.270 -6.591 1.00 0.65 C ATOM 185 NZ LYS A 12 -2.989 2.065 -7.527 1.00 1.58 N1+ ATOM 0 H LYS A 12 -1.439 5.257 -1.690 1.00 0.19 H new ATOM 0 HA LYS A 12 -3.510 5.243 -3.741 1.00 0.20 H new ATOM 0 HB2 LYS A 12 -1.194 4.281 -4.016 1.00 0.18 H new ATOM 0 HB3 LYS A 12 -1.597 3.071 -2.814 1.00 0.18 H new ATOM 0 HG2 LYS A 12 -3.283 2.094 -4.220 1.00 0.22 H new ATOM 0 HG3 LYS A 12 -3.239 3.444 -5.336 1.00 0.22 H new ATOM 0 HD2 LYS A 12 -0.878 2.869 -5.923 1.00 0.29 H new ATOM 0 HD3 LYS A 12 -0.946 1.504 -4.826 1.00 0.29 H new ATOM 0 HE2 LYS A 12 -1.349 0.784 -7.148 1.00 0.65 H new ATOM 0 HE3 LYS A 12 -2.754 0.479 -6.146 1.00 0.65 H new ATOM 0 HZ1 LYS A 12 -3.181 1.505 -8.382 1.00 1.58 H new ATOM 0 HZ2 LYS A 12 -3.888 2.310 -7.065 1.00 1.58 H new ATOM 0 HZ3 LYS A 12 -2.486 2.936 -7.790 1.00 1.58 H new ATOM 199 N ARG A 13 -5.266 3.790 -2.749 1.00 0.23 N ATOM 200 CA ARG A 13 -6.394 3.167 -2.062 1.00 0.24 C ATOM 201 C ARG A 13 -6.607 1.732 -2.532 1.00 0.17 C ATOM 202 O ARG A 13 -6.296 1.388 -3.673 1.00 0.20 O ATOM 203 CB ARG A 13 -7.684 3.980 -2.260 1.00 0.36 C ATOM 204 CG ARG A 13 -8.311 3.863 -3.648 1.00 1.04 C ATOM 205 CD ARG A 13 -7.575 4.689 -4.691 1.00 1.28 C ATOM 206 NE ARG A 13 -8.233 4.634 -5.994 1.00 1.98 N ATOM 207 CZ ARG A 13 -8.025 5.514 -6.973 1.00 2.53 C ATOM 208 NH1 ARG A 13 -7.160 6.509 -6.808 1.00 2.60 N1+ ATOM 209 NH2 ARG A 13 -8.678 5.394 -8.120 1.00 3.50 N ATOM 0 H ARG A 13 -5.469 4.100 -3.699 1.00 0.23 H new ATOM 0 HA ARG A 13 -6.153 3.150 -0.999 1.00 0.24 H new ATOM 0 HB2 ARG A 13 -8.416 3.659 -1.518 1.00 0.36 H new ATOM 0 HB3 ARG A 13 -7.469 5.030 -2.062 1.00 0.36 H new ATOM 0 HG2 ARG A 13 -8.315 2.817 -3.954 1.00 1.04 H new ATOM 0 HG3 ARG A 13 -9.351 4.186 -3.602 1.00 1.04 H new ATOM 0 HD2 ARG A 13 -7.516 5.725 -4.358 1.00 1.28 H new ATOM 0 HD3 ARG A 13 -6.552 4.326 -4.786 1.00 1.28 H new ATOM 0 HE ARG A 13 -8.893 3.875 -6.165 1.00 1.98 H new ATOM 0 HH11 ARG A 13 -6.651 6.602 -5.929 1.00 2.60 H new ATOM 0 HH12 ARG A 13 -7.005 7.180 -7.561 1.00 2.60 H new ATOM 0 HH21 ARG A 13 -9.339 4.629 -8.253 1.00 3.50 H new ATOM 0 HH22 ARG A 13 -8.520 6.067 -8.870 1.00 3.50 H new ATOM 223 N PHE A 14 -7.135 0.903 -1.641 1.00 0.14 N ATOM 224 CA PHE A 14 -7.380 -0.502 -1.929 1.00 0.12 C ATOM 225 C PHE A 14 -8.735 -0.919 -1.382 1.00 0.13 C ATOM 226 O PHE A 14 -9.275 -0.278 -0.476 1.00 0.20 O ATOM 227 CB PHE A 14 -6.280 -1.364 -1.307 1.00 0.15 C ATOM 228 CG PHE A 14 -4.913 -0.973 -1.770 1.00 0.16 C ATOM 229 CD1 PHE A 14 -4.154 -0.078 -1.041 1.00 0.17 C ATOM 230 CD2 PHE A 14 -4.398 -1.486 -2.944 1.00 0.21 C ATOM 231 CE1 PHE A 14 -2.902 0.297 -1.476 1.00 0.19 C ATOM 232 CE2 PHE A 14 -3.147 -1.116 -3.384 1.00 0.25 C ATOM 233 CZ PHE A 14 -2.400 -0.223 -2.649 1.00 0.22 C ATOM 0 H PHE A 14 -7.405 1.186 -0.699 1.00 0.14 H new ATOM 0 HA PHE A 14 -7.375 -0.645 -3.010 1.00 0.12 H new ATOM 0 HB2 PHE A 14 -6.329 -1.282 -0.221 1.00 0.15 H new ATOM 0 HB3 PHE A 14 -6.459 -2.410 -1.556 1.00 0.15 H new ATOM 0 HD1 PHE A 14 -4.546 0.331 -0.122 1.00 0.17 H new ATOM 0 HD2 PHE A 14 -4.983 -2.185 -3.523 1.00 0.21 H new ATOM 0 HE1 PHE A 14 -2.315 0.997 -0.899 1.00 0.19 H new ATOM 0 HE2 PHE A 14 -2.753 -1.525 -4.303 1.00 0.25 H new ATOM 0 HZ PHE A 14 -1.419 0.070 -2.992 1.00 0.22 H new ATOM 243 N THR A 15 -9.280 -1.988 -1.938 1.00 0.15 N ATOM 244 CA THR A 15 -10.586 -2.475 -1.536 1.00 0.16 C ATOM 245 C THR A 15 -10.451 -3.581 -0.487 1.00 0.15 C ATOM 246 O THR A 15 -11.396 -3.883 0.242 1.00 0.24 O ATOM 247 CB THR A 15 -11.363 -2.996 -2.760 1.00 0.30 C ATOM 248 OG1 THR A 15 -11.284 -2.031 -3.822 1.00 1.39 O ATOM 249 CG2 THR A 15 -12.825 -3.256 -2.420 1.00 1.29 C ATOM 0 H THR A 15 -8.834 -2.537 -2.673 1.00 0.15 H new ATOM 0 HA THR A 15 -11.139 -1.646 -1.095 1.00 0.16 H new ATOM 0 HB THR A 15 -10.913 -3.938 -3.073 1.00 0.30 H new ATOM 0 HG1 THR A 15 -11.776 -2.362 -4.602 1.00 1.39 H new ATOM 0 HG21 THR A 15 -13.345 -3.623 -3.305 1.00 1.29 H new ATOM 0 HG22 THR A 15 -12.887 -4.002 -1.628 1.00 1.29 H new ATOM 0 HG23 THR A 15 -13.291 -2.330 -2.083 1.00 1.29 H new ATOM 257 N ARG A 16 -9.262 -4.174 -0.403 1.00 0.17 N ATOM 258 CA ARG A 16 -8.993 -5.203 0.596 1.00 0.27 C ATOM 259 C ARG A 16 -7.631 -4.981 1.246 1.00 0.21 C ATOM 260 O ARG A 16 -6.676 -4.536 0.604 1.00 0.21 O ATOM 261 CB ARG A 16 -9.080 -6.605 -0.018 1.00 0.45 C ATOM 262 CG ARG A 16 -8.215 -6.807 -1.251 1.00 0.85 C ATOM 263 CD ARG A 16 -8.352 -8.222 -1.796 1.00 0.79 C ATOM 264 NE ARG A 16 -9.740 -8.545 -2.118 1.00 1.28 N ATOM 265 CZ ARG A 16 -10.203 -9.782 -2.279 1.00 1.66 C ATOM 266 NH1 ARG A 16 -9.381 -10.823 -2.202 1.00 1.39 N1+ ATOM 267 NH2 ARG A 16 -11.488 -9.975 -2.530 1.00 2.76 N ATOM 0 H ARG A 16 -8.473 -3.960 -1.013 1.00 0.17 H new ATOM 0 HA ARG A 16 -9.758 -5.128 1.369 1.00 0.27 H new ATOM 0 HB2 ARG A 16 -8.792 -7.337 0.737 1.00 0.45 H new ATOM 0 HB3 ARG A 16 -10.118 -6.809 -0.280 1.00 0.45 H new ATOM 0 HG2 ARG A 16 -8.501 -6.089 -2.020 1.00 0.85 H new ATOM 0 HG3 ARG A 16 -7.172 -6.610 -1.003 1.00 0.85 H new ATOM 0 HD2 ARG A 16 -7.737 -8.329 -2.689 1.00 0.79 H new ATOM 0 HD3 ARG A 16 -7.974 -8.933 -1.062 1.00 0.79 H new ATOM 0 HE ARG A 16 -10.397 -7.772 -2.226 1.00 1.28 H new ATOM 0 HH11 ARG A 16 -8.388 -10.677 -2.018 1.00 1.39 H new ATOM 0 HH12 ARG A 16 -9.743 -11.769 -2.326 1.00 1.39 H new ATOM 0 HH21 ARG A 16 -12.120 -9.177 -2.599 1.00 2.76 H new ATOM 0 HH22 ARG A 16 -11.847 -10.922 -2.654 1.00 2.76 H new ATOM 281 N SER A 17 -7.560 -5.299 2.535 1.00 0.26 N ATOM 282 CA SER A 17 -6.394 -5.001 3.351 1.00 0.28 C ATOM 283 C SER A 17 -5.212 -5.879 2.972 1.00 0.23 C ATOM 284 O SER A 17 -4.065 -5.484 3.144 1.00 0.21 O ATOM 285 CB SER A 17 -6.727 -5.185 4.833 1.00 0.40 C ATOM 286 OG SER A 17 -5.641 -4.801 5.658 1.00 1.27 O ATOM 0 H SER A 17 -8.310 -5.770 3.040 1.00 0.26 H new ATOM 0 HA SER A 17 -6.116 -3.963 3.169 1.00 0.28 H new ATOM 0 HB2 SER A 17 -7.606 -4.592 5.086 1.00 0.40 H new ATOM 0 HB3 SER A 17 -6.980 -6.228 5.024 1.00 0.40 H new ATOM 0 HG SER A 17 -5.884 -4.928 6.599 1.00 1.27 H new ATOM 292 N ASP A 18 -5.493 -7.067 2.457 1.00 0.25 N ATOM 293 CA ASP A 18 -4.435 -7.980 2.035 1.00 0.22 C ATOM 294 C ASP A 18 -3.641 -7.363 0.896 1.00 0.17 C ATOM 295 O ASP A 18 -2.416 -7.495 0.827 1.00 0.16 O ATOM 296 CB ASP A 18 -5.018 -9.327 1.602 1.00 0.29 C ATOM 297 CG ASP A 18 -5.793 -10.007 2.710 1.00 1.32 C ATOM 298 OD1 ASP A 18 -7.042 -9.979 2.672 1.00 2.08 O ATOM 299 OD2 ASP A 18 -5.160 -10.562 3.632 1.00 1.92 O1- ATOM 0 H ASP A 18 -6.439 -7.422 2.321 1.00 0.25 H new ATOM 0 HA ASP A 18 -3.771 -8.152 2.882 1.00 0.22 H new ATOM 0 HB2 ASP A 18 -5.673 -9.177 0.744 1.00 0.29 H new ATOM 0 HB3 ASP A 18 -4.210 -9.981 1.275 1.00 0.29 H new ATOM 304 N GLU A 19 -4.355 -6.663 0.024 1.00 0.17 N ATOM 305 CA GLU A 19 -3.749 -5.960 -1.093 1.00 0.17 C ATOM 306 C GLU A 19 -2.919 -4.796 -0.569 1.00 0.12 C ATOM 307 O GLU A 19 -1.785 -4.591 -0.992 1.00 0.14 O ATOM 308 CB GLU A 19 -4.843 -5.455 -2.036 1.00 0.26 C ATOM 309 CG GLU A 19 -4.326 -4.853 -3.330 1.00 0.35 C ATOM 310 CD GLU A 19 -3.706 -5.878 -4.257 1.00 1.04 C ATOM 311 OE1 GLU A 19 -4.432 -6.778 -4.725 1.00 1.02 O ATOM 312 OE2 GLU A 19 -2.492 -5.777 -4.542 1.00 1.74 O1- ATOM 0 H GLU A 19 -5.369 -6.568 0.073 1.00 0.17 H new ATOM 0 HA GLU A 19 -3.097 -6.638 -1.645 1.00 0.17 H new ATOM 0 HB2 GLU A 19 -5.510 -6.283 -2.276 1.00 0.26 H new ATOM 0 HB3 GLU A 19 -5.439 -4.707 -1.514 1.00 0.26 H new ATOM 0 HG2 GLU A 19 -5.147 -4.355 -3.846 1.00 0.35 H new ATOM 0 HG3 GLU A 19 -3.586 -4.088 -3.097 1.00 0.35 H new ATOM 319 N LEU A 20 -3.492 -4.057 0.380 1.00 0.12 N ATOM 320 CA LEU A 20 -2.804 -2.934 1.008 1.00 0.13 C ATOM 321 C LEU A 20 -1.527 -3.389 1.710 1.00 0.13 C ATOM 322 O LEU A 20 -0.472 -2.791 1.529 1.00 0.16 O ATOM 323 CB LEU A 20 -3.726 -2.237 2.012 1.00 0.16 C ATOM 324 CG LEU A 20 -3.041 -1.208 2.918 1.00 0.20 C ATOM 325 CD1 LEU A 20 -2.460 -0.069 2.098 1.00 0.23 C ATOM 326 CD2 LEU A 20 -4.017 -0.673 3.951 1.00 0.26 C ATOM 0 H LEU A 20 -4.436 -4.218 0.731 1.00 0.12 H new ATOM 0 HA LEU A 20 -2.532 -2.231 0.221 1.00 0.13 H new ATOM 0 HB2 LEU A 20 -4.525 -1.739 1.463 1.00 0.16 H new ATOM 0 HB3 LEU A 20 -4.194 -2.996 2.639 1.00 0.16 H new ATOM 0 HG LEU A 20 -2.223 -1.706 3.439 1.00 0.20 H new ATOM 0 HD11 LEU A 20 -1.979 0.649 2.762 1.00 0.23 H new ATOM 0 HD12 LEU A 20 -1.725 -0.464 1.397 1.00 0.23 H new ATOM 0 HD13 LEU A 20 -3.259 0.426 1.546 1.00 0.23 H new ATOM 0 HD21 LEU A 20 -3.512 0.056 4.585 1.00 0.26 H new ATOM 0 HD22 LEU A 20 -4.856 -0.195 3.445 1.00 0.26 H new ATOM 0 HD23 LEU A 20 -4.384 -1.495 4.565 1.00 0.26 H new ATOM 338 N GLN A 21 -1.625 -4.446 2.504 1.00 0.14 N ATOM 339 CA GLN A 21 -0.477 -4.943 3.255 1.00 0.18 C ATOM 340 C GLN A 21 0.622 -5.427 2.319 1.00 0.13 C ATOM 341 O GLN A 21 1.801 -5.144 2.534 1.00 0.14 O ATOM 342 CB GLN A 21 -0.892 -6.065 4.209 1.00 0.26 C ATOM 343 CG GLN A 21 -1.768 -5.593 5.363 1.00 1.03 C ATOM 344 CD GLN A 21 -1.109 -4.509 6.197 1.00 1.68 C ATOM 345 OE1 GLN A 21 0.116 -4.458 6.323 1.00 2.43 O ATOM 346 NE2 GLN A 21 -1.915 -3.633 6.773 1.00 2.23 N ATOM 0 H GLN A 21 -2.485 -4.976 2.646 1.00 0.14 H new ATOM 0 HA GLN A 21 -0.085 -4.115 3.845 1.00 0.18 H new ATOM 0 HB2 GLN A 21 -1.428 -6.829 3.646 1.00 0.26 H new ATOM 0 HB3 GLN A 21 0.004 -6.536 4.613 1.00 0.26 H new ATOM 0 HG2 GLN A 21 -2.711 -5.217 4.967 1.00 1.03 H new ATOM 0 HG3 GLN A 21 -2.007 -6.443 6.003 1.00 1.03 H new ATOM 0 HE21 GLN A 21 -2.924 -3.708 6.645 1.00 2.23 H new ATOM 0 HE22 GLN A 21 -1.527 -2.883 7.345 1.00 2.23 H new ATOM 355 N ARG A 22 0.231 -6.140 1.269 1.00 0.13 N ATOM 356 CA ARG A 22 1.188 -6.607 0.278 1.00 0.15 C ATOM 357 C ARG A 22 1.813 -5.414 -0.434 1.00 0.13 C ATOM 358 O ARG A 22 3.006 -5.407 -0.736 1.00 0.17 O ATOM 359 CB ARG A 22 0.509 -7.536 -0.730 1.00 0.25 C ATOM 360 CG ARG A 22 1.460 -8.113 -1.764 1.00 1.01 C ATOM 361 CD ARG A 22 2.476 -9.054 -1.137 1.00 1.50 C ATOM 362 NE ARG A 22 3.394 -9.607 -2.134 1.00 2.22 N ATOM 363 CZ ARG A 22 4.176 -10.666 -1.921 1.00 3.08 C ATOM 364 NH1 ARG A 22 4.158 -11.286 -0.747 1.00 3.46 N1+ ATOM 365 NH2 ARG A 22 4.975 -11.106 -2.883 1.00 3.93 N ATOM 0 H ARG A 22 -0.736 -6.405 1.084 1.00 0.13 H new ATOM 0 HA ARG A 22 1.972 -7.171 0.783 1.00 0.15 H new ATOM 0 HB2 ARG A 22 0.031 -8.355 -0.192 1.00 0.25 H new ATOM 0 HB3 ARG A 22 -0.281 -6.987 -1.242 1.00 0.25 H new ATOM 0 HG2 ARG A 22 0.890 -8.648 -2.523 1.00 1.01 H new ATOM 0 HG3 ARG A 22 1.982 -7.301 -2.271 1.00 1.01 H new ATOM 0 HD2 ARG A 22 3.045 -8.520 -0.376 1.00 1.50 H new ATOM 0 HD3 ARG A 22 1.955 -9.867 -0.632 1.00 1.50 H new ATOM 0 HE ARG A 22 3.438 -9.155 -3.047 1.00 2.22 H new ATOM 0 HH11 ARG A 22 3.544 -10.953 -0.004 1.00 3.46 H new ATOM 0 HH12 ARG A 22 4.758 -12.096 -0.589 1.00 3.46 H new ATOM 0 HH21 ARG A 22 4.992 -10.634 -3.787 1.00 3.93 H new ATOM 0 HH22 ARG A 22 5.573 -11.916 -2.719 1.00 3.93 H new ATOM 379 N HIS A 23 0.992 -4.404 -0.681 1.00 0.13 N ATOM 380 CA HIS A 23 1.452 -3.159 -1.267 1.00 0.16 C ATOM 381 C HIS A 23 2.459 -2.470 -0.346 1.00 0.19 C ATOM 382 O HIS A 23 3.520 -2.052 -0.788 1.00 0.25 O ATOM 383 CB HIS A 23 0.252 -2.245 -1.552 1.00 0.15 C ATOM 384 CG HIS A 23 0.624 -0.821 -1.807 1.00 0.14 C ATOM 385 ND1 HIS A 23 0.778 -0.258 -3.069 1.00 0.14 N ATOM 386 CD2 HIS A 23 0.913 0.159 -0.917 1.00 0.17 C ATOM 387 CE1 HIS A 23 1.165 1.019 -2.900 1.00 0.18 C ATOM 388 NE2 HIS A 23 1.252 1.282 -1.620 1.00 0.19 N ATOM 0 H HIS A 23 -0.008 -4.426 -0.481 1.00 0.13 H new ATOM 0 HA HIS A 23 1.957 -3.375 -2.209 1.00 0.16 H new ATOM 0 HB2 HIS A 23 -0.288 -2.630 -2.417 1.00 0.15 H new ATOM 0 HB3 HIS A 23 -0.433 -2.286 -0.705 1.00 0.15 H new ATOM 0 HD1 HIS A 23 0.625 -0.728 -3.961 1.00 0.14 H new ATOM 0 HD2 HIS A 23 0.881 0.069 0.159 1.00 0.17 H new ATOM 0 HE1 HIS A 23 1.372 1.719 -3.696 1.00 0.18 H new ATOM 396 N LYS A 24 2.128 -2.366 0.937 1.00 0.19 N ATOM 397 CA LYS A 24 3.001 -1.707 1.908 1.00 0.25 C ATOM 398 C LYS A 24 4.377 -2.358 1.939 1.00 0.23 C ATOM 399 O LYS A 24 5.383 -1.713 2.256 1.00 0.28 O ATOM 400 CB LYS A 24 2.389 -1.742 3.308 1.00 0.32 C ATOM 401 CG LYS A 24 1.092 -0.956 3.433 1.00 0.37 C ATOM 402 CD LYS A 24 0.600 -0.912 4.871 1.00 0.54 C ATOM 403 CE LYS A 24 1.567 -0.155 5.773 1.00 1.15 C ATOM 404 NZ LYS A 24 1.064 -0.055 7.166 1.00 1.57 N1+ ATOM 0 H LYS A 24 1.260 -2.730 1.331 1.00 0.19 H new ATOM 0 HA LYS A 24 3.109 -0.669 1.594 1.00 0.25 H new ATOM 0 HB2 LYS A 24 2.202 -2.779 3.587 1.00 0.32 H new ATOM 0 HB3 LYS A 24 3.113 -1.346 4.020 1.00 0.32 H new ATOM 0 HG2 LYS A 24 1.245 0.060 3.069 1.00 0.37 H new ATOM 0 HG3 LYS A 24 0.329 -1.409 2.801 1.00 0.37 H new ATOM 0 HD2 LYS A 24 -0.380 -0.436 4.906 1.00 0.54 H new ATOM 0 HD3 LYS A 24 0.474 -1.928 5.244 1.00 0.54 H new ATOM 0 HE2 LYS A 24 2.534 -0.658 5.772 1.00 1.15 H new ATOM 0 HE3 LYS A 24 1.728 0.846 5.373 1.00 1.15 H new ATOM 0 HZ1 LYS A 24 1.751 0.467 7.747 1.00 1.57 H new ATOM 0 HZ2 LYS A 24 0.154 0.448 7.171 1.00 1.57 H new ATOM 0 HZ3 LYS A 24 0.934 -1.010 7.558 1.00 1.57 H new ATOM 418 N ARG A 25 4.418 -3.635 1.586 1.00 0.20 N ATOM 419 CA ARG A 25 5.665 -4.377 1.544 1.00 0.22 C ATOM 420 C ARG A 25 6.588 -3.858 0.441 1.00 0.32 C ATOM 421 O ARG A 25 7.770 -4.197 0.406 1.00 0.47 O ATOM 422 CB ARG A 25 5.384 -5.864 1.339 1.00 0.21 C ATOM 423 CG ARG A 25 4.664 -6.517 2.505 1.00 0.26 C ATOM 424 CD ARG A 25 5.519 -6.522 3.763 1.00 0.77 C ATOM 425 NE ARG A 25 6.815 -7.166 3.542 1.00 1.30 N ATOM 426 CZ ARG A 25 7.870 -7.007 4.338 1.00 1.94 C ATOM 427 NH1 ARG A 25 7.774 -6.263 5.432 1.00 2.22 N1+ ATOM 428 NH2 ARG A 25 9.017 -7.603 4.045 1.00 2.76 N ATOM 0 H ARG A 25 3.596 -4.179 1.324 1.00 0.20 H new ATOM 0 HA ARG A 25 6.172 -4.235 2.498 1.00 0.22 H new ATOM 0 HB2 ARG A 25 4.785 -5.990 0.437 1.00 0.21 H new ATOM 0 HB3 ARG A 25 6.328 -6.383 1.170 1.00 0.21 H new ATOM 0 HG2 ARG A 25 3.732 -5.986 2.700 1.00 0.26 H new ATOM 0 HG3 ARG A 25 4.399 -7.541 2.241 1.00 0.26 H new ATOM 0 HD2 ARG A 25 5.676 -5.497 4.099 1.00 0.77 H new ATOM 0 HD3 ARG A 25 4.987 -7.041 4.561 1.00 0.77 H new ATOM 0 HE ARG A 25 6.916 -7.773 2.729 1.00 1.30 H new ATOM 0 HH11 ARG A 25 6.890 -5.811 5.665 1.00 2.22 H new ATOM 0 HH12 ARG A 25 8.584 -6.143 6.040 1.00 2.22 H new ATOM 0 HH21 ARG A 25 9.091 -8.183 3.210 1.00 2.76 H new ATOM 0 HH22 ARG A 25 9.825 -7.481 4.655 1.00 2.76 H new ATOM 442 N THR A 26 6.056 -3.041 -0.461 1.00 0.31 N ATOM 443 CA THR A 26 6.860 -2.469 -1.530 1.00 0.41 C ATOM 444 C THR A 26 7.594 -1.217 -1.039 1.00 0.48 C ATOM 445 O THR A 26 8.660 -0.873 -1.551 1.00 0.63 O ATOM 446 CB THR A 26 6.012 -2.147 -2.793 1.00 0.41 C ATOM 447 OG1 THR A 26 6.838 -2.181 -3.964 1.00 1.27 O ATOM 448 CG2 THR A 26 5.344 -0.779 -2.703 1.00 1.04 C ATOM 0 H THR A 26 5.075 -2.762 -0.472 1.00 0.31 H new ATOM 0 HA THR A 26 7.596 -3.219 -1.819 1.00 0.41 H new ATOM 0 HB THR A 26 5.233 -2.907 -2.855 1.00 0.41 H new ATOM 0 HG1 THR A 26 6.294 -1.978 -4.754 1.00 1.27 H new ATOM 0 HG21 THR A 26 4.763 -0.598 -3.607 1.00 1.04 H new ATOM 0 HG22 THR A 26 4.684 -0.753 -1.836 1.00 1.04 H new ATOM 0 HG23 THR A 26 6.107 -0.007 -2.602 1.00 1.04 H new ATOM 456 N HIS A 27 7.034 -0.544 -0.031 1.00 0.44 N ATOM 457 CA HIS A 27 7.693 0.622 0.551 1.00 0.56 C ATOM 458 C HIS A 27 8.791 0.171 1.499 1.00 0.67 C ATOM 459 O HIS A 27 9.897 0.711 1.497 1.00 0.83 O ATOM 460 CB HIS A 27 6.713 1.511 1.322 1.00 0.55 C ATOM 461 CG HIS A 27 5.662 2.181 0.492 1.00 0.44 C ATOM 462 ND1 HIS A 27 5.906 3.215 -0.410 1.00 0.39 N ATOM 463 CD2 HIS A 27 4.324 1.980 0.478 1.00 0.39 C ATOM 464 CE1 HIS A 27 4.720 3.599 -0.923 1.00 0.30 C ATOM 465 NE2 HIS A 27 3.764 2.874 -0.406 1.00 0.29 N ATOM 0 H HIS A 27 6.138 -0.784 0.393 1.00 0.44 H new ATOM 0 HA HIS A 27 8.109 1.203 -0.272 1.00 0.56 H new ATOM 0 HB2 HIS A 27 6.220 0.905 2.082 1.00 0.55 H new ATOM 0 HB3 HIS A 27 7.281 2.279 1.847 1.00 0.55 H new ATOM 0 HD1 HIS A 27 6.818 3.610 -0.640 1.00 0.39 H new ATOM 0 HD2 HIS A 27 3.788 1.245 1.060 1.00 0.39 H new ATOM 0 HE1 HIS A 27 4.581 4.386 -1.650 1.00 0.30 H new